[CP2K-user] Equation of State calculations for Na2S Crystal

Aniruddha Dive anirudd... at gmail.com
Mon Oct 15 23:24:10 UTC 2018


Hi All,

I am trying to calculate the Equation of State curve for Na2S unit cell 
using CP2K. 

To start off the calculations, I am performing a cell optimization of a 
single unit cell of Na2S. Please find attached the input for cell 
optimization. After optimization I obtain cell parameters to be a=b=c=4.575 
as compared to (cell parameters from VASP of same unit cell a=b=c=4.646). 
The lattice parameter values are fairly close to one another. However, the 
fractional coordinates change significantly in the final optimized unit 
cell from the starting configuration. 

How do I resolve this issue? I am currently using GPW method with a very 
high cut off of 1300 Ry to account for hard basis sets for Na. I have also 
tried using GAPW method with a low cutoff of 550 Ry but with GAPW method I 
obtain the charge density on grid value to be ~ 0.0000005694 as compared to 
charge density on grid of 0.0000000003 for GPW methods. Also find attached 
input file for GAPW method. With GAPW method I get the lattice parameters 
to be a=b=c=4.642. I would like to know if I should proceed with GAPW 
method or GPW methods to calculate the equation of state curves for Na2S?

Regards,
Aniruddha M Dive
PhD Candidate
Washington State University
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 DBCSR| Multiplication driver                                               XSMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Randmat seed                                                    12341313
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


  **** **** ******  **  PROGRAM STARTED AT               2018-08-16 15:18:20.151
 ***** ** ***  *** **   PROGRAM STARTED ON                  compute-3-1-ib.local
 **    ****   ******    PROGRAM STARTED BY                                 adive
 ***** **    ** ** **   PROGRAM PROCESS ID                                 50147
  **** **  *******  **  PROGRAM STARTED IN   /fastscratch/adive/DFT/Crystal/Na2S

 CP2K| version string:                                          CP2K version 4.1
 CP2K| source code revision number:                                    svn:17462
 CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack libxsmm libgrid lib
 CP2K|            deriv_max_am1=5 libint_max_am=6
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                          Tue Sep  5 16:21:37 PDT 2017
 CP2K| Program compiled on                                  compute-1-2-ib.local
 CP2K| Program compiled for                                   arch_intel_aeolus4
 CP2K| Data directory path                             /share/apps/cp2k-4.1/data
 CP2K| Input file name                                              cell_opt.inp
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name            /share/apps/cp2k-4.1/data/GTH_BASIS_SETS
 GLOBAL| Potential file name            /share/apps/cp2k-4.1/data/GTH_POTENTIALS
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                           Na2S.pdb
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                Na2S_second
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                       CELL_OPT
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  T
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| Total number of message passing processes                            64
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name :  Intel(R) Xeon(R) CPU E5-2699 v3 @ 2.30GHz

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            132044684     132044684     132044684     132044684
 MEMORY| MemFree             125506520     125506520     125506520     125506520
 MEMORY| Buffers                113704        113704        113704        113704
 MEMORY| Cached                2105760       2105760       2105760       2105760
 MEMORY| Slab                   395804        395804        395804        395804
 MEMORY| SReclaimable           216572        216572        216572        216572
 MEMORY| MemLikelyFree       127942556     127942556     127942556     127942556


 *** Fundamental physical constants (SI units) ***

 *** Literature: B. J. Mohr and B. N. Taylor,
 ***             CODATA recommended values of the fundamental physical
 ***             constants: 2006, Web Version 5.1
 ***             http://physics.nist.gov/constants

 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 

 CELL_TOP| Volume [angstrom^3]:                                           70.912
 CELL_TOP| Vector a [angstrom     4.646     0.000     0.000    |a| =       4.646
 CELL_TOP| Vector b [angstrom     2.323     4.024     0.000    |b| =       4.646
 CELL_TOP| Vector c [angstrom     2.323     1.341     3.793    |c| =       4.646
 CELL_TOP| Angle (b,c), alpha [degree]:                                   60.000
 CELL_TOP| Angle (a,c), beta  [degree]:                                   60.000
 CELL_TOP| Angle (a,b), gamma [degree]:                                   60.000
 CELL_TOP| Requested initial symmetry:                              RHOMBOHEDRAL
 CELL_TOP| Numerically orthorhombic:                                          NO

 CELL| Volume [angstrom^3]:                                               70.912
 CELL| Vector a [angstrom]:       4.646     0.000     0.000    |a| =       4.646
 CELL| Vector b [angstrom]:       2.323     4.024     0.000    |b| =       4.646
 CELL| Vector c [angstrom]:       2.323     1.341     3.793    |c| =       4.646
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                  RHOMBOHEDRAL
 CELL| Numerically orthorhombic:                                              NO

 CELL_REF| Volume [angstrom^3]:                                           70.912
 CELL_REF| Vector a [angstrom     4.646     0.000     0.000    |a| =       4.646
 CELL_REF| Vector b [angstrom     2.323     4.024     0.000    |b| =       4.646
 CELL_REF| Vector c [angstrom     2.323     1.341     3.793    |c| =       4.646
 CELL_REF| Angle (b,c), alpha [degree]:                                   60.000
 CELL_REF| Angle (a,c), beta  [degree]:                                   60.000
 CELL_REF| Angle (a,b), gamma [degree]:                                   60.000
 CELL_REF| Requested initial symmetry:                              RHOMBOHEDRAL
 CELL_REF| Numerically orthorhombic:                                          NO

 *******************************************************************************
                                    Kpoints
 *******************************************************************************
 BRILLOUIN| K-point scheme                                        Monkhorst-Pack
 BRILLOUIN| K-Point grid                                             8    8    8
 BRILLOUIN| Accuracy in Symmetry determination                      0.100000E-05
 BRILLOUIN| K-Point point group symmetrization                               OFF
 BRILLOUIN| Wavefunction type                                            COMPLEX
 BRILLOUIN| Use full k-point grid     
 BRILLOUIN| List of Kpoints [2 Pi/Bohr]                                      256
 BRILLOUIN| Number           Weight            X              Y              Z
 BRILLOUIN|     1           0.00391        0.43750        0.25259        0.17861
 BRILLOUIN|     2           0.00391        0.43750        0.25259        0.02552
 BRILLOUIN|     3           0.00391        0.43750        0.25259       -0.12758
 BRILLOUIN|     4           0.00391        0.43750        0.25259       -0.28067
 BRILLOUIN|     5           0.00391        0.43750        0.25259       -0.43376
 BRILLOUIN|     6           0.00391       -0.56250       -0.32476        0.22964
 BRILLOUIN|     7           0.00391       -0.56250       -0.32476        0.07655
 BRILLOUIN|     8           0.00391        0.43750        0.25259        0.33170
 BRILLOUIN|     9           0.00391        0.43750        0.10825        0.22964
 BRILLOUIN|    10           0.00391        0.43750        0.10825        0.07655
 BRILLOUIN|    11           0.00391        0.43750        0.10825       -0.07655
 BRILLOUIN|    12           0.00391        0.43750        0.10825       -0.22964
 BRILLOUIN|    13           0.00391        0.43750        0.10825       -0.38273
 BRILLOUIN|    14           0.00391        0.43750        0.10825       -0.53583
 BRILLOUIN|    15           0.00391        0.43750        0.10825        0.53583
 BRILLOUIN|    16           0.00391        0.43750        0.10825        0.38273
 BRILLOUIN|    17           0.00391        0.43750       -0.03608        0.28067
 BRILLOUIN|    18           0.00391        0.43750       -0.03608        0.12758
 BRILLOUIN|    19           0.00391        0.43750       -0.03608       -0.02552
 BRILLOUIN|    20           0.00391        0.43750       -0.03608       -0.17861
 BRILLOUIN|    21           0.00391        0.43750       -0.03608       -0.33170
 BRILLOUIN|    22           0.00391        0.43750       -0.03608       -0.48479
 BRILLOUIN|    23           0.00391        0.43750       -0.03608        0.58686
 BRILLOUIN|    24           0.00391        0.43750       -0.03608        0.43376
 BRILLOUIN|    25           0.00391        0.43750       -0.18042        0.33170
 BRILLOUIN|    26           0.00391        0.43750       -0.18042        0.17861
 BRILLOUIN|    27           0.00391        0.43750       -0.18042        0.02552
 BRILLOUIN|    28           0.00391        0.43750       -0.18042       -0.12758
 BRILLOUIN|    29           0.00391        0.43750       -0.18042       -0.28067
 BRILLOUIN|    30           0.00391        0.43750       -0.18042       -0.43376
 BRILLOUIN|    31           0.00391       -0.56250        0.39693       -0.17861
 BRILLOUIN|    32           0.00391        0.43750       -0.18042        0.48479
 BRILLOUIN|    33           0.00391        0.43750       -0.32476        0.38273
 BRILLOUIN|    34           0.00391        0.43750       -0.32476        0.22964
 BRILLOUIN|    35           0.00391        0.43750       -0.32476        0.07655
 BRILLOUIN|    36           0.00391        0.43750       -0.32476       -0.07655
 BRILLOUIN|    37           0.00391        0.43750       -0.32476       -0.22964
 BRILLOUIN|    38           0.00391       -0.56250        0.25259        0.02552
 BRILLOUIN|    39           0.00391       -0.56250        0.25259       -0.12758
 BRILLOUIN|    40           0.00391       -0.56250        0.25259       -0.28067
 BRILLOUIN|    41           0.00391       -0.56250        0.10825       -0.38273
 BRILLOUIN|    42           0.00391        0.43750       -0.46910        0.28067
 BRILLOUIN|    43           0.00391        0.43750       -0.46910        0.12758
 BRILLOUIN|    44           0.00391        0.43750       -0.46910       -0.02552
 BRILLOUIN|    45           0.00391       -0.56250        0.10825        0.22964
 BRILLOUIN|    46           0.00391       -0.56250        0.10825        0.07655
 BRILLOUIN|    47           0.00391       -0.56250        0.10825       -0.07655
 BRILLOUIN|    48           0.00391       -0.56250        0.10825       -0.22964
 BRILLOUIN|    49           0.00391       -0.56250       -0.03608       -0.33170
 BRILLOUIN|    50           0.00391        0.43750        0.54127       -0.07655
 BRILLOUIN|    51           0.00391        0.43750        0.54127       -0.22964
 BRILLOUIN|    52           0.00391       -0.56250       -0.03608        0.43376
 BRILLOUIN|    53           0.00391       -0.56250       -0.03608        0.28067
 BRILLOUIN|    54           0.00391       -0.56250       -0.03608        0.12758
 BRILLOUIN|    55           0.00391       -0.56250       -0.03608       -0.02552
 BRILLOUIN|    56           0.00391       -0.56250       -0.03608       -0.17861
 BRILLOUIN|    57           0.00391        0.43750        0.39693        0.12758
 BRILLOUIN|    58           0.00391        0.43750        0.39693       -0.02552
 BRILLOUIN|    59           0.00391        0.43750        0.39693       -0.17861
 BRILLOUIN|    60           0.00391        0.43750        0.39693       -0.33170
 BRILLOUIN|    61           0.00391       -0.56250       -0.18042        0.33170
 BRILLOUIN|    62           0.00391       -0.56250       -0.18042        0.17861
 BRILLOUIN|    63           0.00391       -0.56250       -0.18042        0.02552
 BRILLOUIN|    64           0.00391       -0.56250       -0.18042       -0.12758
 BRILLOUIN|    65           0.00391        0.31250        0.32476        0.22964
 BRILLOUIN|    66           0.00391        0.31250        0.32476        0.07655
 BRILLOUIN|    67           0.00391        0.31250        0.32476       -0.07655
 BRILLOUIN|    68           0.00391        0.31250        0.32476       -0.22964
 BRILLOUIN|    69           0.00391        0.31250        0.32476       -0.38273
 BRILLOUIN|    70           0.00391        0.31250        0.32476       -0.53583
 BRILLOUIN|    71           0.00391        0.31250        0.32476        0.53583
 BRILLOUIN|    72           0.00391        0.31250        0.32476        0.38273
 BRILLOUIN|    73           0.00391        0.31250        0.18042        0.28067
 BRILLOUIN|    74           0.00391        0.31250        0.18042        0.12758
 BRILLOUIN|    75           0.00391        0.31250        0.18042       -0.02552
 BRILLOUIN|    76           0.00391        0.31250        0.18042       -0.17861
 BRILLOUIN|    77           0.00391        0.31250        0.18042       -0.33170
 BRILLOUIN|    78           0.00391        0.31250        0.18042       -0.48479
 BRILLOUIN|    79           0.00391        0.31250        0.18042        0.58686
 BRILLOUIN|    80           0.00391        0.31250        0.18042        0.43376
 BRILLOUIN|    81           0.00391        0.31250        0.03608        0.33170
 BRILLOUIN|    82           0.00391        0.31250        0.03608        0.17861
 BRILLOUIN|    83           0.00391        0.31250        0.03608        0.02552
 BRILLOUIN|    84           0.00391        0.31250        0.03608       -0.12758
 BRILLOUIN|    85           0.00391        0.31250        0.03608       -0.28067
 BRILLOUIN|    86           0.00391        0.31250        0.03608       -0.43376
 BRILLOUIN|    87           0.00391        0.31250        0.03608       -0.58686
 BRILLOUIN|    88           0.00391        0.31250        0.03608        0.48479
 BRILLOUIN|    89           0.00391        0.31250       -0.10825        0.38273
 BRILLOUIN|    90           0.00391        0.31250       -0.10825        0.22964
 BRILLOUIN|    91           0.00391        0.31250       -0.10825        0.07655
 BRILLOUIN|    92           0.00391        0.31250       -0.10825       -0.07655
 BRILLOUIN|    93           0.00391        0.31250       -0.10825       -0.22964
 BRILLOUIN|    94           0.00391        0.31250       -0.10825       -0.38273
 BRILLOUIN|    95           0.00391        0.31250       -0.10825       -0.53583
 BRILLOUIN|    96           0.00391        0.31250       -0.10825        0.53583
 BRILLOUIN|    97           0.00391        0.31250       -0.25259        0.43376
 BRILLOUIN|    98           0.00391        0.31250       -0.25259        0.28067
 BRILLOUIN|    99           0.00391        0.31250       -0.25259        0.12758
 BRILLOUIN|   100           0.00391        0.31250       -0.25259       -0.02552
 BRILLOUIN|   101           0.00391        0.31250       -0.25259       -0.17861
 BRILLOUIN|   102           0.00391        0.31250       -0.25259       -0.33170
 BRILLOUIN|   103           0.00391        0.31250       -0.25259       -0.48479
 BRILLOUIN|   104           0.00391        0.31250       -0.25259        0.58686
 BRILLOUIN|   105           0.00391        0.31250       -0.39693        0.48479
 BRILLOUIN|   106           0.00391        0.31250       -0.39693        0.33170
 BRILLOUIN|   107           0.00391        0.31250       -0.39693        0.17861
 BRILLOUIN|   108           0.00391        0.31250       -0.39693        0.02552
 BRILLOUIN|   109           0.00391        0.31250       -0.39693       -0.12758
 BRILLOUIN|   110           0.00391        0.31250       -0.39693       -0.28067
 BRILLOUIN|   111           0.00391        0.31250       -0.39693       -0.43376
 BRILLOUIN|   112           0.00391       -0.68750        0.18042       -0.17861
 BRILLOUIN|   113           0.00391        0.31250        0.61343        0.12758
 BRILLOUIN|   114           0.00391        0.31250        0.61343       -0.02552
 BRILLOUIN|   115           0.00391        0.31250       -0.54127        0.22964
 BRILLOUIN|   116           0.00391        0.31250       -0.54127        0.07655
 BRILLOUIN|   117           0.00391        0.31250       -0.54127       -0.07655
 BRILLOUIN|   118           0.00391        0.31250       -0.54127       -0.22964
 BRILLOUIN|   119           0.00391       -0.68750        0.03608        0.02552
 BRILLOUIN|   120           0.00391       -0.68750        0.03608       -0.12758
 BRILLOUIN|   121           0.00391        0.31250        0.46910        0.17861
 BRILLOUIN|   122           0.00391        0.31250        0.46910        0.02552
 BRILLOUIN|   123           0.00391        0.31250        0.46910       -0.12758
 BRILLOUIN|   124           0.00391        0.31250        0.46910       -0.28067
 BRILLOUIN|   125           0.00391        0.31250        0.46910       -0.43376
 BRILLOUIN|   126           0.00391       -0.68750       -0.10825        0.22964
 BRILLOUIN|   127           0.00391       -0.68750       -0.10825        0.07655
 BRILLOUIN|   128           0.00391        0.31250        0.46910        0.33170
 BRILLOUIN|   129           0.00391        0.18750        0.39693        0.28067
 BRILLOUIN|   130           0.00391        0.18750        0.39693        0.12758
 BRILLOUIN|   131           0.00391        0.18750        0.39693       -0.02552
 BRILLOUIN|   132           0.00391        0.18750        0.39693       -0.17861
 BRILLOUIN|   133           0.00391        0.18750        0.39693       -0.33170
 BRILLOUIN|   134           0.00391        0.18750        0.39693       -0.48479
 BRILLOUIN|   135           0.00391        0.18750        0.39693        0.58686
 BRILLOUIN|   136           0.00391        0.18750        0.39693        0.43376
 BRILLOUIN|   137           0.00391        0.18750        0.25259        0.33170
 BRILLOUIN|   138           0.00391        0.18750        0.25259        0.17861
 BRILLOUIN|   139           0.00391        0.18750        0.25259        0.02552
 BRILLOUIN|   140           0.00391        0.18750        0.25259       -0.12758
 BRILLOUIN|   141           0.00391        0.18750        0.25259       -0.28067
 BRILLOUIN|   142           0.00391        0.18750        0.25259       -0.43376
 BRILLOUIN|   143           0.00391        0.18750        0.25259       -0.58686
 BRILLOUIN|   144           0.00391        0.18750        0.25259        0.48479
 BRILLOUIN|   145           0.00391        0.18750        0.10825        0.38273
 BRILLOUIN|   146           0.00391        0.18750        0.10825        0.22964
 BRILLOUIN|   147           0.00391        0.18750        0.10825        0.07655
 BRILLOUIN|   148           0.00391        0.18750        0.10825       -0.07655
 BRILLOUIN|   149           0.00391        0.18750        0.10825       -0.22964
 BRILLOUIN|   150           0.00391        0.18750        0.10825       -0.38273
 BRILLOUIN|   151           0.00391        0.18750        0.10825       -0.53583
 BRILLOUIN|   152           0.00391        0.18750        0.10825        0.53583
 BRILLOUIN|   153           0.00391        0.18750       -0.03608        0.43376
 BRILLOUIN|   154           0.00391        0.18750       -0.03608        0.28067
 BRILLOUIN|   155           0.00391        0.18750       -0.03608        0.12758
 BRILLOUIN|   156           0.00391        0.18750       -0.03608       -0.02552
 BRILLOUIN|   157           0.00391        0.18750       -0.03608       -0.17861
 BRILLOUIN|   158           0.00391        0.18750       -0.03608       -0.33170
 BRILLOUIN|   159           0.00391        0.18750       -0.03608       -0.48479
 BRILLOUIN|   160           0.00391        0.18750       -0.03608        0.58686
 BRILLOUIN|   161           0.00391        0.18750       -0.18042        0.48479
 BRILLOUIN|   162           0.00391        0.18750       -0.18042        0.33170
 BRILLOUIN|   163           0.00391        0.18750       -0.18042        0.17861
 BRILLOUIN|   164           0.00391        0.18750       -0.18042        0.02552
 BRILLOUIN|   165           0.00391        0.18750       -0.18042       -0.12758
 BRILLOUIN|   166           0.00391        0.18750       -0.18042       -0.28067
 BRILLOUIN|   167           0.00391        0.18750       -0.18042       -0.43376
 BRILLOUIN|   168           0.00391        0.18750       -0.18042       -0.58686
 BRILLOUIN|   169           0.00391        0.18750       -0.32476        0.53583
 BRILLOUIN|   170           0.00391        0.18750       -0.32476        0.38273
 BRILLOUIN|   171           0.00391        0.18750       -0.32476        0.22964
 BRILLOUIN|   172           0.00391        0.18750       -0.32476        0.07655
 BRILLOUIN|   173           0.00391        0.18750       -0.32476       -0.07655
 BRILLOUIN|   174           0.00391        0.18750       -0.32476       -0.22964
 BRILLOUIN|   175           0.00391        0.18750       -0.32476       -0.38273
 BRILLOUIN|   176           0.00391        0.18750       -0.32476       -0.53583
 BRILLOUIN|   177           0.00391        0.18750        0.68560        0.17861
 BRILLOUIN|   178           0.00391        0.18750       -0.46910        0.43376
 BRILLOUIN|   179           0.00391        0.18750       -0.46910        0.28067
 BRILLOUIN|   180           0.00391        0.18750       -0.46910        0.12758
 BRILLOUIN|   181           0.00391        0.18750       -0.46910       -0.02552
 BRILLOUIN|   182           0.00391        0.18750       -0.46910       -0.17861
 BRILLOUIN|   183           0.00391        0.18750       -0.46910       -0.33170
 BRILLOUIN|   184           0.00391        0.18750       -0.46910       -0.48479
 BRILLOUIN|   185           0.00391        0.18750        0.54127        0.22964
 BRILLOUIN|   186           0.00391        0.18750        0.54127        0.07655
 BRILLOUIN|   187           0.00391        0.18750        0.54127       -0.07655
 BRILLOUIN|   188           0.00391        0.18750        0.54127       -0.22964
 BRILLOUIN|   189           0.00391        0.18750       -0.61343        0.02552
 BRILLOUIN|   190           0.00391        0.18750       -0.61343       -0.12758
 BRILLOUIN|   191           0.00391        0.18750       -0.61343       -0.28067
 BRILLOUIN|   192           0.00391        0.18750        0.54127        0.38273
 BRILLOUIN|   193           0.00391        0.06250        0.46910        0.33170
 BRILLOUIN|   194           0.00391        0.06250        0.46910        0.17861
 BRILLOUIN|   195           0.00391        0.06250        0.46910        0.02552
 BRILLOUIN|   196           0.00391        0.06250        0.46910       -0.12758
 BRILLOUIN|   197           0.00391        0.06250        0.46910       -0.28067
 BRILLOUIN|   198           0.00391        0.06250        0.46910       -0.43376
 BRILLOUIN|   199           0.00391        0.06250       -0.68560       -0.17861
 BRILLOUIN|   200           0.00391        0.06250        0.46910        0.48479
 BRILLOUIN|   201           0.00391        0.06250        0.32476        0.38273
 BRILLOUIN|   202           0.00391        0.06250        0.32476        0.22964
 BRILLOUIN|   203           0.00391        0.06250        0.32476        0.07655
 BRILLOUIN|   204           0.00391        0.06250        0.32476       -0.07655
 BRILLOUIN|   205           0.00391        0.06250        0.32476       -0.22964
 BRILLOUIN|   206           0.00391        0.06250        0.32476       -0.38273
 BRILLOUIN|   207           0.00391        0.06250        0.32476       -0.53583
 BRILLOUIN|   208           0.00391        0.06250        0.32476        0.53583
 BRILLOUIN|   209           0.00391        0.06250        0.18042        0.43376
 BRILLOUIN|   210           0.00391        0.06250        0.18042        0.28067
 BRILLOUIN|   211           0.00391        0.06250        0.18042        0.12758
 BRILLOUIN|   212           0.00391        0.06250        0.18042       -0.02552
 BRILLOUIN|   213           0.00391        0.06250        0.18042       -0.17861
 BRILLOUIN|   214           0.00391        0.06250        0.18042       -0.33170
 BRILLOUIN|   215           0.00391        0.06250        0.18042       -0.48479
 BRILLOUIN|   216           0.00391        0.06250        0.18042        0.58686
 BRILLOUIN|   217           0.00391        0.06250        0.03608        0.48479
 BRILLOUIN|   218           0.00391        0.06250        0.03608        0.33170
 BRILLOUIN|   219           0.00391        0.06250        0.03608        0.17861
 BRILLOUIN|   220           0.00391        0.06250        0.03608        0.02552
 BRILLOUIN|   221           0.00391        0.06250        0.03608       -0.12758
 BRILLOUIN|   222           0.00391        0.06250        0.03608       -0.28067
 BRILLOUIN|   223           0.00391        0.06250        0.03608       -0.43376
 BRILLOUIN|   224           0.00391        0.06250        0.03608       -0.58686
 BRILLOUIN|   225           0.00391        0.06250       -0.10825        0.53583
 BRILLOUIN|   226           0.00391        0.06250       -0.10825        0.38273
 BRILLOUIN|   227           0.00391        0.06250       -0.10825        0.22964
 BRILLOUIN|   228           0.00391        0.06250       -0.10825        0.07655
 BRILLOUIN|   229           0.00391        0.06250       -0.10825       -0.07655
 BRILLOUIN|   230           0.00391        0.06250       -0.10825       -0.22964
 BRILLOUIN|   231           0.00391        0.06250       -0.10825       -0.38273
 BRILLOUIN|   232           0.00391        0.06250       -0.10825       -0.53583
 BRILLOUIN|   233           0.00391        0.06250       -0.25259        0.58686
 BRILLOUIN|   234           0.00391        0.06250       -0.25259        0.43376
 BRILLOUIN|   235           0.00391        0.06250       -0.25259        0.28067
 BRILLOUIN|   236           0.00391        0.06250       -0.25259        0.12758
 BRILLOUIN|   237           0.00391        0.06250       -0.25259       -0.02552
 BRILLOUIN|   238           0.00391        0.06250       -0.25259       -0.17861
 BRILLOUIN|   239           0.00391        0.06250       -0.25259       -0.33170
 BRILLOUIN|   240           0.00391        0.06250       -0.25259       -0.48479
 BRILLOUIN|   241           0.00391        0.06250       -0.39693       -0.58686
 BRILLOUIN|   242           0.00391        0.06250       -0.39693        0.48479
 BRILLOUIN|   243           0.00391        0.06250       -0.39693        0.33170
 BRILLOUIN|   244           0.00391        0.06250       -0.39693        0.17861
 BRILLOUIN|   245           0.00391        0.06250       -0.39693        0.02552
 BRILLOUIN|   246           0.00391        0.06250       -0.39693       -0.12758
 BRILLOUIN|   247           0.00391        0.06250       -0.39693       -0.28067
 BRILLOUIN|   248           0.00391        0.06250       -0.39693       -0.43376
 BRILLOUIN|   249           0.00391        0.06250        0.61343        0.28067
 BRILLOUIN|   250           0.00391        0.06250        0.61343        0.12758
 BRILLOUIN|   251           0.00391        0.06250        0.61343       -0.02552
 BRILLOUIN|   252           0.00391        0.06250       -0.54127        0.22964
 BRILLOUIN|   253           0.00391        0.06250       -0.54127        0.07655
 BRILLOUIN|   254           0.00391        0.06250       -0.54127       -0.07655
 BRILLOUIN|   255           0.00391        0.06250       -0.54127       -0.22964
 BRILLOUIN|   256           0.00391        0.06250       -0.54127       -0.38273
 *******************************************************************************

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 **                                                ... make the atoms dance   **
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 **            Copyright (C) by CP2K developers group (2000 - 2016)           **
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 *** WARNING in qs_environment.F:1052 :: More added MOs requested than ***
 *** available. The full set of unoccupied MOs will be used.           ***


 DFT| Spin restricted Kohn-Sham (RKS) calculation                            RKS
 DFT| Multiplicity                                                             1
 DFT| Number of spin states                                                    1
 DFT| Charge                                                                   0
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                                  NONE
 DFT| XC derivatives                                                          PW
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| PBE:
 FUNCTIONAL| PBEsol, J.P. Perdew et al., Phys. Rev. Letter, vol 100,n 13, p. 136
 FUNCTIONAL| 406, (2008) {spin unpolarized}                                     
 vdW POTENTIAL|                                                   Pair Potential
 vdW POTENTIAL|          DFT-D3 (Version 3.1)
 vdW POTENTIAL|          Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
 vdW POTENTIAL|          Zero Damping
 vdW POTENTIAL|          Cutoff Radius [Bohr]:                             22.68
 vdW POTENTIAL|          s6 Scaling Factor:                               1.0000
 vdW POTENTIAL|          sr6 Scaling Factor:                              1.3450
 vdW POTENTIAL|          s8 Scaling Factor:                               0.6120
 vdW POTENTIAL|          Cutoff for CN calculation:                   0.1000E-05

 QS| Method:                                                                GAPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    5
 QS| Density cutoff [a.u.]:                                                325.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               325.0
 QS|                           2) grid level                               108.3
 QS|                           3) grid level                                36.1
 QS|                           4) grid level                                12.0
 QS|                           5) grid level                                 4.0
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        25.0
 QS| Consistent realspace mapping and integration 
 QS| Interaction thresholds: eps_pgf_orb:                                1.0E-07
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-16
 QS|                         eps_rho_gspace:                             1.0E-14
 QS|                         eps_rho_rspace:                             1.0E-14
 QS|                         eps_gvg_rspace:                             1.0E-07
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   1.0E-09
 QS| GAPW|                   eps_fit:                                    1.0E-04
 QS| GAPW|                   eps_iso:                                    1.0E-12
 QS| GAPW|                   eps_svd:                                    1.0E-08
 QS| GAPW|                   eps_cpc:                                    1.0E-14
 QS| GAPW|   atom-r-grid: quadrature:                 GC_LOG                        
 QS| GAPW|      atom-s-grid:  max l :                                          4
 QS| GAPW|      max_l_rho0 :                                                   2


 ATOMIC KIND INFORMATION

  1. Atomic kind: NA                                    Number of atoms:       2

     Orbital Basis Set                                     DZVP-MOLOPT-SR-GTH-q9

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                7
       Number of Cartesian basis functions:                                    9
       Number of spherical basis functions:                                    9
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               23.518801       0.288931
                                                        11.135656       0.787174
                                                         4.647814      -0.190850
                                                         1.866708      -0.573823
                                                         0.734684      -0.276866
                                                         0.275673      -0.024211
                                                         0.049895      -0.000019

                          1       2    3s               23.518801       0.039212
                                                        11.135656       0.138585
                                                         4.647814      -0.048916
                                                         1.866708      -0.102378
                                                         0.734684      -0.139633
                                                         0.275673       0.012767
                                                         0.049895       0.077569

                          1       3    4s               23.518801       0.303698
                                                        11.135656      -0.548845
                                                         4.647814       0.534441
                                                         1.866708      -0.220920
                                                         0.734684       0.980584
                                                         0.275673      -0.653367
                                                         0.049895       0.063703

                          1       4    3px              23.518801      -2.919466
                                                        11.135656      -2.855941
                                                         4.647814      -2.579491
                                                         1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067
                          1       4    3py              23.518801      -2.919466
                                                        11.135656      -2.855941
                                                         4.647814      -2.579491
                                                         1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067
                          1       4    3pz              23.518801      -2.919466
                                                        11.135656      -2.855941
                                                         4.647814      -2.579491
                                                         1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067

                          1       5    4px              23.518801      -0.381914
                                                        11.135656      -0.488169
                                                         4.647814      -0.407378
                                                         1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563
                          1       5    4py              23.518801      -0.381914
                                                        11.135656      -0.488169
                                                         4.647814      -0.407378
                                                         1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563
                          1       5    4pz              23.518801      -0.381914
                                                        11.135656      -0.488169
                                                         4.647814      -0.407378
                                                         1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563

     The atoms of this atomic kind are PAW atoms (GAPW):
       Hard Gaussian function radius:                                      1.512
       Rho0 radius:                                                        1.512
       Maximum GTO radius used for PAW projector construction:            24.566

     GAPW Soft Basis Set                              DZVP-MOLOPT-SR-GTH-q9_soft

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                4
       Number of Cartesian basis functions:                                    9
       Number of spherical basis functions:                                    9
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                1.866708      -0.573823
                                                         0.734684      -0.276866
                                                         0.275673      -0.024211
                                                         0.049895      -0.000019

                          1       2    3s                1.866708      -0.102378
                                                         0.734684      -0.139633
                                                         0.275673       0.012767
                                                         0.049895       0.077569

                          1       3    4s                1.866708      -0.220920
                                                         0.734684       0.980584
                                                         0.275673      -0.653367
                                                         0.049895       0.063703

                          1       4    3px               1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067
                          1       4    3py               1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067
                          1       4    3pz               1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067

                          1       5    4px               1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563
                          1       5    4py               1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563
                          1       5    4pz               1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563

     Potential information for                                        GTH-PBE-q9

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               8.937631
       Electronic configuration (s p d ...):                               3   6

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.236523    0.295105   -0.913885

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.143560   34.601492
                   1    0.129932  -14.277462

  2. Atomic kind: S                                     Number of atoms:       1

     Orbital Basis Set                                        TZVP-MOLOPT-GTH-q6

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               7
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   18
       Number of spherical basis functions:                                   17
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                3.817591       0.157264
                                                         2.362752      -0.510082
                                                         0.861004      -0.067545
                                                         0.417525       0.341507
                                                         0.181514       0.065073
                                                         0.070571       0.000166

                          1       2    3s                3.817591      -0.204385
                                                         2.362752       0.558740
                                                         0.861004       0.301625
                                                         0.417525      -0.627222
                                                         0.181514       0.190853
                                                         0.070571       0.080605

                          1       3    4s                3.817591      -1.028748
                                                         2.362752       1.936036
                                                         0.861004       0.140522
                                                         0.417525      -0.138514
                                                         0.181514       0.081374
                                                         0.070571      -0.058475

                          1       4    3px               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588
                          1       4    3py               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588
                          1       4    3pz               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588

                          1       5    4px               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489
                          1       5    4py               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489
                          1       5    4pz               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489

                          1       6    5px               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715
                          1       6    5py               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715
                          1       6    5pz               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715

                          1       7    4dx2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330
                          1       7    4dxy              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dxz              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dy2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330
                          1       7    4dyz              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dz2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330

     The atoms of this atomic kind are PAW atoms (GAPW):
       Hard Gaussian function radius:                                      1.512
       Rho0 radius:                                                        1.512
       Maximum GTO radius used for PAW projector construction:            24.566

     GAPW Soft Basis Set                                 TZVP-MOLOPT-GTH-q6_soft

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               7
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   18
       Number of spherical basis functions:                                   17
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                3.817591       0.157264
                                                         2.362752      -0.510082
                                                         0.861004      -0.067545
                                                         0.417525       0.341507
                                                         0.181514       0.065073
                                                         0.070571       0.000166

                          1       2    3s                3.817591      -0.204385
                                                         2.362752       0.558740
                                                         0.861004       0.301625
                                                         0.417525      -0.627222
                                                         0.181514       0.190853
                                                         0.070571       0.080605

                          1       3    4s                3.817591      -1.028748
                                                         2.362752       1.936036
                                                         0.861004       0.140522
                                                         0.417525      -0.138514
                                                         0.181514       0.081374
                                                         0.070571      -0.058475

                          1       4    3px               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588
                          1       4    3py               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588
                          1       4    3pz               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588

                          1       5    4px               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489
                          1       5    4py               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489
                          1       5    4pz               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489

                          1       6    5px               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715
                          1       6    5py               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715
                          1       6    5pz               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715

                          1       7    4dx2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330
                          1       7    4dxy              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dxz              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dy2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330
                          1       7    4dyz              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dz2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330

     Potential information for                                        GTH-PBE-q6

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               2.834467
       Electronic configuration (s p d ...):                               2   4

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.420000   -5.986260

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.364820   13.143544   -4.241830
                                   -4.241830    5.476180
                   1    0.409480    3.700891


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   2
                             - Atoms:                                          3
                             - Shell sets:                                     3
                             - Shells:                                        17
                             - Primitive Cartesian functions:                 20
                             - Cartesian basis functions:                     36
                             - Spherical basis functions:                     35

  Maximum angular momentum of- Orbital basis functions:                        2
                             - Local part of the GTH pseudopotential:          2
                             - Non-local part of the GTH pseudopotential:      2


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 Na  11    2.323000    1.341000    0.948000      9.00      22.9898
       2     1 Na  11    6.970000    4.024000    2.845000      9.00      22.9898
       3     2 S   16    0.000000    0.000000    0.000000      6.00      32.0650




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                              30
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        5.00E-06
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        added MOs                                        23    0
                        --------------------------------------------------------
                        Mixing method:                            BROYDEN_MIXING
                                                charge density mixing in g-space
                        --------------------------------------------------------
                        Smear method:                                FERMI_DIRAC
                        Electronic temperature [K]:                        300.0
                        Electronic temperature [a.u.]:                  9.50E-04
                        Accuracy threshold:                             1.00E-10
                        --------------------------------------------------------
                        No outer SCF

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    325.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.1282E-02     Volume (a.u.^3)       478.5411
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5832.0        5832        5832
 PW_GRID|   G-Rays                                  81.0          81          81
 PW_GRID|   Real Space Points                     5832.0       10368        5184

 PW_GRID| Information for grid number                                          2
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    108.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -21      20                Points:          42
 PW_GRID|   Bounds   2            -21      20                Points:          42
 PW_GRID|   Bounds   3            -21      20                Points:          42
 PW_GRID| Volume element (a.u.^3)  0.6459E-02     Volume (a.u.^3)       478.5411
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1157.6        1176        1134
 PW_GRID|   G-Rays                                  27.6          28          27
 PW_GRID|   Real Space Points                     1157.6        1512        1050

 PW_GRID| Information for grid number                                          3
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     36.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.3462E-01     Volume (a.u.^3)       478.5411
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              216.0         240         192
 PW_GRID|   G-Rays                                   9.0          10           8
 PW_GRID|   Real Space Points                      216.0         216         216

 PW_GRID| Information for grid number                                          4
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     12.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       6                Points:          14
 PW_GRID|   Bounds   2             -7       6                Points:          14
 PW_GRID|   Bounds   3             -7       6                Points:          14
 PW_GRID| Volume element (a.u.^3)  0.1744         Volume (a.u.^3)       478.5411
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               42.9          56          28
 PW_GRID|   G-Rays                                   3.1           4           2
 PW_GRID|   Real Space Points                       42.9          56          14

 PW_GRID| Information for grid number                                          5
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      4.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -3       3                Points:           7
 PW_GRID|   Bounds   2             -3       3                Points:           7
 PW_GRID|   Bounds   3             -3       3                Points:           7
 PW_GRID| Volume element (a.u.^3)   1.395         Volume (a.u.^3)       478.5411
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                5.4          14           0
 PW_GRID|   G-Rays                                   0.8           2           0
 PW_GRID|   Real Space Points                        5.4           7           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -21      20                Points:          42
 RS_GRID|   Bounds   2            -21      20                Points:          42
 RS_GRID|   Bounds   3            -21      20                Points:          42
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1             -7       6                Points:          14
 RS_GRID|   Bounds   2             -7       6                Points:          14
 RS_GRID|   Bounds   3             -7       6                Points:          14
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          5
 RS_GRID|   Bounds   1             -3       3                Points:           7
 RS_GRID|   Bounds   2             -3       3                Points:           7
 RS_GRID|   Bounds   3             -3       3                Points:           7
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE PARTICLES (ROWS)
              Process row      Number of particles         Number of matrix rows
                        0                        1                            -1
                        1                        1                            -1
                        2                        0                            -1
                        3                        1                            -1
                        4                        0                            -1
                        5                        0                            -1
                        6                        0                            -1
                        7                        0                            -1
                      Sum                        3                            -1

 DISTRIBUTION OF THE PARTICLES (COLUMNS)
              Process col      Number of particles      Number of matrix columns
                        0                        1                            -1
                        1                        1                            -1
                        2                        0                            -1
                        3                        1                            -1
                        4                        0                            -1
                        5                        0                            -1
                        6                        0                            -1
                        7                        0                            -1
                      Sum                        3                            -1
 
 KPOINTS| Number of kpoint groups                                              1
 KPOINTS| Size of each kpoint group                                           64
 KPOINTS| Number of kpoints per group                                        256

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 CELL| Volume [angstrom^3]:                                               70.912
 CELL| Vector a [angstrom]:       4.646     0.000     0.000    |a| =       4.646
 CELL| Vector b [angstrom]:       2.323     4.024     0.000    |b| =       4.646
 CELL| Vector c [angstrom]:       2.323     1.341     3.793    |c| =       4.646
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                  RHOMBOHEDRAL
 CELL| Numerically orthorhombic:                                              NO

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1981
              Total number of matrix elements:                            252189
              Average number of particle pairs:                               31
              Maximum number of particle pairs:                              381
              Average number of matrix element:                             3941
              Maximum number of matrix elements:                           65025


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                35

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: NA

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426095
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451425
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0489473214        4.9510526786
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.9749702052      -22.0239175266
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000000000
  Total charge density (r-space):               0.0000000000
  Total Rho_soft + Rho0_soft (g-space):        -0.0000001794

     1 NoMix/Diag. 0.20E+00   16.3     0.97245371      -104.5780125123 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0481284030        4.9518715970
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.6207382275      -21.6655911734
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032754570
  Total charge density (r-space):              -0.0032754570
  Total Rho_soft + Rho0_soft (g-space):        -0.0032756364

     2 Broy./Diag. 0.20E+00   16.7     0.06802441      -104.0648113113  5.13E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0444260045        4.9555739955
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.8644667411      -21.9059298596
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0029628860
  Total charge density (r-space):              -0.0029628860
  Total Rho_soft + Rho0_soft (g-space):        -0.0029630653

     3 Broy./Diag. 0.20E+00   16.7     0.12200336      -104.3535824618 -2.89E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0320256215        4.9679743785
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3335560040      -22.3622988129
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032828125
  Total charge density (r-space):              -0.0032828125
  Total Rho_soft + Rho0_soft (g-space):        -0.0032829918

     4 Broy./Diag. 0.20E+00   16.8     0.03011085      -104.5519603896 -1.98E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0281221278        4.9718778722
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.2637290937      -22.2939821280
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9978690936
  Total charge density (r-space):               0.0021309064
  Total Rho_soft + Rho0_soft (g-space):         0.0021307272

     5 Broy./Diag. 0.20E+00   16.8     0.01190695      -104.4561169093  9.58E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275467795        4.9724532205
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3273171339      -22.3537817032
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0010822102
  Total charge density (r-space):              -0.0010822102
  Total Rho_soft + Rho0_soft (g-space):        -0.0010823894

     6 Broy./Diag. 0.20E+00   16.7     0.00287572      -104.4965031888 -4.04E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271895721        4.9728104279
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3242822424      -22.3522882017
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9991836128
  Total charge density (r-space):               0.0008163872
  Total Rho_soft + Rho0_soft (g-space):         0.0008162079

     7 Broy./Diag. 0.20E+00   16.8     0.00104884      -104.5010941121 -4.59E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271203929        4.9728796071
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3291499219      -22.3566254889
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9996448259
  Total charge density (r-space):               0.0003551741
  Total Rho_soft + Rho0_soft (g-space):         0.0003549949

     8 Broy./Diag. 0.20E+00   16.7     0.00066244      -104.5022443393 -1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275172294        4.9724827706
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3277040282      -22.3553957587
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9998254989
  Total charge density (r-space):               0.0001745011
  Total Rho_soft + Rho0_soft (g-space):         0.0001743219

     9 Broy./Diag. 0.20E+00   16.7     0.00021495      -104.5010927388  1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276432454        4.9723567546
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3284043991      -22.3559981851
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000494594
  Total charge density (r-space):              -0.0000494594
  Total Rho_soft + Rho0_soft (g-space):        -0.0000496386

    10 Broy./Diag. 0.20E+00   16.7     0.00007482      -104.5014386286 -3.46E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276421687        4.9723578313
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3283022840      -22.3559359647
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000084879
  Total charge density (r-space):              -0.0000084879
  Total Rho_soft + Rho0_soft (g-space):        -0.0000086671

    11 Broy./Diag. 0.20E+00   16.7     0.00002793      -104.5014384591  1.69E-07

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276344324        4.9723655676
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3283169582      -22.3559357383
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000156523
  Total charge density (r-space):              -0.0000156523
  Total Rho_soft + Rho0_soft (g-space):        -0.0000158315

    12 Broy./Diag. 0.20E+00   16.8     0.00001172      -104.5014295368  8.92E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276247975        4.9723752025
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3282967032      -22.3559218203
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999996804
  Total charge density (r-space):               0.0000003196
  Total Rho_soft + Rho0_soft (g-space):         0.0000001404

    13 Broy./Diag. 0.20E+00   16.7     0.00000280      -104.5014271471  2.39E-06

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -19.0276247975        4.9723752025
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3282967032      -22.3559218203
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999996804
  Total charge density (r-space):               0.0000003196
  Total Rho_soft + Rho0_soft (g-space):         0.0000001404

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     64.97242106212568
  Hartree energy:                                              48.90229231847689
  Exchange-correlation energy:                                 -9.90119593266831
  Dispersion energy:                                           -0.01640331305778

  GAPW| Exc from hard and soft atomic rho1:                    -6.36740200031542
  GAPW| local Eh = 1 center integrals:                         15.30139468779268
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.08101869510839

  Total energy:                                              -104.50142714711697

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.314982                              0.685018
       2     Na       1          8.314966                              0.685034
       3     S        2          7.370052                             -1.370052
 # Total charge                             24.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.523                        -0.523
      2       Na     1       9.000          9.523                        -0.523
      3       S      2       6.000          4.954                         1.046

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276233524        4.9723766476
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3282999473      -22.3559235286
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999997711
  Total charge density (r-space):               0.0000002289
  Total Rho_soft + Rho0_soft (g-space):         0.0000000497


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.501430031112903


 STRESS TENSOR [GPa]

            X               Y               Z
  X       0.09829697      0.21371539      0.08015886
  Y       0.21371539     -0.10255197      0.09798302
  Z       0.08015886      0.09798302     -0.12854791

  1/3 Trace(stress tensor):  -4.42676362E-02

  Det(stress tensor)      :   1.02395199E-02


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -0.25462908     -0.14866716      0.27049333

         -0.41478940     -0.44189218      0.79541251
          0.82717425      0.18110130      0.53196342
         -0.37912072      0.87859753      0.29040293

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5014300311
  Internal Pressure [bar]    =      -442.6763619234
  Used time                  =              224.169
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

 CELL| Volume [angstrom^3]:                                               70.888
 CELL| Vector a [angstrom]:       4.645     0.000     0.000    |a| =       4.645
 CELL| Vector b [angstrom]:       2.323     4.023     0.000    |b| =       4.645
 CELL| Vector c [angstrom]:       2.323     1.341     3.793    |c| =       4.645
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                  RHOMBOHEDRAL
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         815758          cutoff [a.u.]          325.00
 count for grid        2:         559173          cutoff [a.u.]          108.33
 count for grid        3:         356269          cutoff [a.u.]           36.11
 count for grid        4:         166857          cutoff [a.u.]           12.04
 count for grid        5:          55741          cutoff [a.u.]            4.01
 total gridlevel count  :        1953798

 PW_GRID| Information for grid number                                         34
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    325.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.1282E-02     Volume (a.u.^3)       478.3767
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5832.0        5832        5832
 PW_GRID|   G-Rays                                  81.0          81          81
 PW_GRID|   Real Space Points                     5832.0       10368        5184

 PW_GRID| Information for grid number                                         35
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    108.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -21      20                Points:          42
 PW_GRID|   Bounds   2            -21      20                Points:          42
 PW_GRID|   Bounds   3            -21      20                Points:          42
 PW_GRID| Volume element (a.u.^3)  0.6457E-02     Volume (a.u.^3)       478.3767
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1157.6        1176        1134
 PW_GRID|   G-Rays                                  27.6          28          27
 PW_GRID|   Real Space Points                     1157.6        1512        1050

 PW_GRID| Information for grid number                                         36
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     36.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.3460E-01     Volume (a.u.^3)       478.3767
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              216.0         240         192
 PW_GRID|   G-Rays                                   9.0          10           8
 PW_GRID|   Real Space Points                      216.0         216         216

 PW_GRID| Information for grid number                                         37
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     12.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       6                Points:          14
 PW_GRID|   Bounds   2             -7       6                Points:          14
 PW_GRID|   Bounds   3             -7       6                Points:          14
 PW_GRID| Volume element (a.u.^3)  0.1743         Volume (a.u.^3)       478.3767
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               42.9          56          28
 PW_GRID|   G-Rays                                   3.1           4           2
 PW_GRID|   Real Space Points                       42.9          56          14

 PW_GRID| Information for grid number                                         38
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      4.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -3       3                Points:           7
 PW_GRID|   Bounds   2             -3       3                Points:           7
 PW_GRID|   Bounds   3             -3       3                Points:           7
 PW_GRID| Volume element (a.u.^3)   1.395         Volume (a.u.^3)       478.3767
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                5.4          14           0
 PW_GRID|   G-Rays                                   0.8           2           0
 PW_GRID|   Real Space Points                        5.4           7           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         34
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         35
 RS_GRID|   Bounds   1            -21      20                Points:          42
 RS_GRID|   Bounds   2            -21      20                Points:          42
 RS_GRID|   Bounds   3            -21      20                Points:          42
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         36
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         37
 RS_GRID|   Bounds   1             -7       6                Points:          14
 RS_GRID|   Bounds   2             -7       6                Points:          14
 RS_GRID|   Bounds   3             -7       6                Points:          14
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         38
 RS_GRID|   Bounds   1             -3       3                Points:           7
 RS_GRID|   Bounds   2             -3       3                Points:           7
 RS_GRID|   Bounds   3             -3       3                Points:           7
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1981
              Total number of matrix elements:                            252189
              Average number of particle pairs:                               31
              Maximum number of particle pairs:                              381
              Average number of matrix element:                             3941
              Maximum number of matrix elements:                           65025


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                35

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: NA

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426095
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451425
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0489473214        4.9510526786
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.9773705111      -22.0263178325
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000000000
  Total charge density (r-space):               0.0000000000
  Total Rho_soft + Rho0_soft (g-space):        -0.0000001825

     1 Broy./Diag. 0.20E+00   16.2     0.97239995      -104.5782468269 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0481290935        4.9518709065
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.6233352932      -21.6681916919
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032726948
  Total charge density (r-space):              -0.0032726948
  Total Rho_soft + Rho0_soft (g-space):        -0.0032728773

     2 Broy./Diag. 0.20E+00   17.1     0.06800943      -104.0648883192  5.13E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0444263015        4.9555736985
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.8672040272      -21.9086676752
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0029626535
  Total charge density (r-space):              -0.0029626535
  Total Rho_soft + Rho0_soft (g-space):        -0.0029628360

     3 Broy./Diag. 0.20E+00   17.1     0.12198456      -104.3536062647 -2.89E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0320235349        4.9679764651
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3365948560      -22.3653354161
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032829749
  Total charge density (r-space):              -0.0032829749
  Total Rho_soft + Rho0_soft (g-space):        -0.0032831572

     4 Broy./Diag. 0.20E+00   17.0     0.03009658      -104.5519557736 -1.98E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0281205128        4.9718794872
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.2667672790      -22.2970192877
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9978685041
  Total charge density (r-space):               0.0021314959
  Total Rho_soft + Rho0_soft (g-space):         0.0021313136

     5 Broy./Diag. 0.20E+00   17.0     0.01189328      -104.4561698374  9.58E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275453303        4.9724546697
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3303479837      -22.3568119824
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0010813316
  Total charge density (r-space):              -0.0010813316
  Total Rho_soft + Rho0_soft (g-space):        -0.0010815139

     6 Broy./Diag. 0.20E+00   17.0     0.00287548      -104.4965127687 -4.03E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271888146        4.9728111854
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3273119764      -22.3553173133
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9991834777
  Total charge density (r-space):               0.0008165223
  Total Rho_soft + Rho0_soft (g-space):         0.0008163400

     7 Broy./Diag. 0.20E+00   17.0     0.00104835      -104.5011022647 -4.59E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271198088        4.9728801912
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3321822015      -22.3596570538
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9996449565
  Total charge density (r-space):               0.0003550435
  Total Rho_soft + Rho0_soft (g-space):         0.0003548612

     8 Broy./Diag. 0.20E+00   17.0     0.00066216      -104.5022524683 -1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275165914        4.9724834086
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3307347204      -22.3584258354
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9998254764
  Total charge density (r-space):               0.0001745236
  Total Rho_soft + Rho0_soft (g-space):         0.0001743413

     9 Broy./Diag. 0.20E+00   16.9     0.00021488      -104.5011011672  1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276424771        4.9723575229
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3314351861      -22.3590283087
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000493545
  Total charge density (r-space):              -0.0000493545
  Total Rho_soft + Rho0_soft (g-space):        -0.0000495368

    10 Broy./Diag. 0.20E+00   16.9     0.00007485      -104.5014467477 -3.46E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276414207        4.9723585793
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3313330986      -22.3589661330
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000083864
  Total charge density (r-space):              -0.0000083864
  Total Rho_soft + Rho0_soft (g-space):        -0.0000085687

    11 Broy./Diag. 0.20E+00   16.9     0.00002794      -104.5014466312  1.16E-07

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276336086        4.9723663914
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3313477915      -22.3589659163
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000154838
  Total charge density (r-space):              -0.0000154838
  Total Rho_soft + Rho0_soft (g-space):        -0.0000156661

    12 Broy./Diag. 0.20E+00   17.0     0.00001175      -104.5014377083  8.92E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276240666        4.9723759334
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3313273875      -22.3589518613
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999995928
  Total charge density (r-space):               0.0000004072
  Total Rho_soft + Rho0_soft (g-space):         0.0000002249

    13 Broy./Diag. 0.20E+00   17.0     0.00000281      -104.5014352195  2.49E-06

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -19.0276240666        4.9723759334
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3313273875      -22.3589518613
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999995928
  Total charge density (r-space):               0.0000004072
  Total Rho_soft + Rho0_soft (g-space):         0.0000002249

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     64.97274713653226
  Hartree energy:                                              48.90208247994138
  Exchange-correlation energy:                                 -9.90130823901153
  Dispersion energy:                                           -0.01640887610974

  GAPW| Exc from hard and soft atomic rho1:                    -6.36740556000808
  GAPW| local Eh = 1 center integrals:                         15.30139180867509
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.08112543468799

  Total energy:                                              -104.50143521945132

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.314959                              0.685041
       2     Na       1          8.314951                              0.685049
       3     S        2          7.370090                             -1.370090
 # Total charge                             24.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.523                        -0.523
      2       Na     1       9.000          9.523                        -0.523
      3       S      2       6.000          4.953                         1.047

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276226988        4.9723773012
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3313307867      -22.3589537145
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999997709
  Total charge density (r-space):               0.0000002291
  Total Rho_soft + Rho0_soft (g-space):         0.0000000468


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.501438183975623


 STRESS TENSOR [GPa]

            X               Y               Z
  X       0.11527060      0.22039328      0.08479698
  Y       0.22039328     -0.09667789      0.10198577
  Z       0.08479698      0.10198577     -0.12428685

  1/3 Trace(stress tensor):  -3.52313809E-02

  Det(stress tensor)      :   1.07302607E-02


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -0.25273858     -0.14525046      0.29229489

         -0.40575424     -0.44665830      0.79740821
          0.82713586      0.19174053      0.52828197
         -0.38885701      0.87391757      0.29164757

 --------  Informations at step =     1 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5014381840
  Internal Pressure [bar]    =      -352.3138089359
  Real energy change         =        -0.0000081529
  Predicted change in energy =        -0.0000011532
  Scaling factor             =         0.0000000000
  Step size                  =         0.0023933366
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              227.260

  Convergence check :
  Max. step size             =         0.0023933366
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0012400128
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0001629617
  Conv. limit for gradients  =         0.0004500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000878119
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =      -452.3138089359
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      2
 --------------------------

 CELL| Volume [angstrom^3]:                                               70.818
 CELL| Vector a [angstrom]:       4.644     0.000     0.000    |a| =       4.644
 CELL| Vector b [angstrom]:       2.322     4.022     0.000    |b| =       4.644
 CELL| Vector c [angstrom]:       2.322     1.341     3.792    |c| =       4.644
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                  RHOMBOHEDRAL
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         815758          cutoff [a.u.]          325.00
 count for grid        2:         559173          cutoff [a.u.]          108.33
 count for grid        3:         356269          cutoff [a.u.]           36.11
 count for grid        4:         166857          cutoff [a.u.]           12.04
 count for grid        5:          55741          cutoff [a.u.]            4.01
 total gridlevel count  :        1953798

 PW_GRID| Information for grid number                                         67
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    325.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.1280E-02     Volume (a.u.^3)       477.9056
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5832.0        5832        5832
 PW_GRID|   G-Rays                                  81.0          81          81
 PW_GRID|   Real Space Points                     5832.0       10368        5184

 PW_GRID| Information for grid number                                         68
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    108.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -21      20                Points:          42
 PW_GRID|   Bounds   2            -21      20                Points:          42
 PW_GRID|   Bounds   3            -21      20                Points:          42
 PW_GRID| Volume element (a.u.^3)  0.6451E-02     Volume (a.u.^3)       477.9056
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1157.6        1176        1134
 PW_GRID|   G-Rays                                  27.6          28          27
 PW_GRID|   Real Space Points                     1157.6        1512        1050

 PW_GRID| Information for grid number                                         69
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     36.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.3457E-01     Volume (a.u.^3)       477.9056
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              216.0         240         192
 PW_GRID|   G-Rays                                   9.0          10           8
 PW_GRID|   Real Space Points                      216.0         216         216

 PW_GRID| Information for grid number                                         70
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     12.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       6                Points:          14
 PW_GRID|   Bounds   2             -7       6                Points:          14
 PW_GRID|   Bounds   3             -7       6                Points:          14
 PW_GRID| Volume element (a.u.^3)  0.1742         Volume (a.u.^3)       477.9056
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               42.9          56          28
 PW_GRID|   G-Rays                                   3.1           4           2
 PW_GRID|   Real Space Points                       42.9          56          14

 PW_GRID| Information for grid number                                         71
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      4.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -3       3                Points:           7
 PW_GRID|   Bounds   2             -3       3                Points:           7
 PW_GRID|   Bounds   3             -3       3                Points:           7
 PW_GRID| Volume element (a.u.^3)   1.393         Volume (a.u.^3)       477.9056
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                5.4          14           0
 PW_GRID|   G-Rays                                   0.8           2           0
 PW_GRID|   Real Space Points                        5.4           7           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         67
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         68
 RS_GRID|   Bounds   1            -21      20                Points:          42
 RS_GRID|   Bounds   2            -21      20                Points:          42
 RS_GRID|   Bounds   3            -21      20                Points:          42
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         69
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         70
 RS_GRID|   Bounds   1             -7       6                Points:          14
 RS_GRID|   Bounds   2             -7       6                Points:          14
 RS_GRID|   Bounds   3             -7       6                Points:          14
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         71
 RS_GRID|   Bounds   1             -3       3                Points:           7
 RS_GRID|   Bounds   2             -3       3                Points:           7
 RS_GRID|   Bounds   3             -3       3                Points:           7
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1981
              Total number of matrix elements:                            252189
              Average number of particle pairs:                               31
              Maximum number of particle pairs:                              381
              Average number of matrix element:                             3941
              Maximum number of matrix elements:                           65025


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                35

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: NA

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426094
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451424
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0489473214        4.9510526786
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.9843185309      -22.0332658523
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000000000
  Total charge density (r-space):               0.0000000000
  Total Rho_soft + Rho0_soft (g-space):        -0.0000001845

     1 Broy./Diag. 0.20E+00   16.3     0.97224666      -104.5789219606 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0481310663        4.9518689337
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.6308621440      -21.6757284074
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032648030
  Total charge density (r-space):              -0.0032648030
  Total Rho_soft + Rho0_soft (g-space):        -0.0032649875

     2 Broy./Diag. 0.20E+00   17.1     0.06796699      -104.0650911424  5.14E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0444271268        4.9555728732
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.8751378643      -21.9166029884
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0029620027
  Total charge density (r-space):              -0.0029620027
  Total Rho_soft + Rho0_soft (g-space):        -0.0029621872

     3 Broy./Diag. 0.20E+00   17.1     0.12193278      -104.3536642043 -2.89E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0320177722        4.9679822278
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3454037682      -22.3741380252
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032835153
  Total charge density (r-space):              -0.0032835153
  Total Rho_soft + Rho0_soft (g-space):        -0.0032836996

     4 Broy./Diag. 0.20E+00   17.1     0.03005504      -104.5519386873 -1.98E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0281160758        4.9718839242
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.2755723224      -22.3058217681
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9978666302
  Total charge density (r-space):               0.0021333698
  Total Rho_soft + Rho0_soft (g-space):         0.0021331855

     5 Broy./Diag. 0.20E+00   17.1     0.01185486      -104.4563170297  9.56E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275414616        4.9724585384
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3391345828      -22.3655972526
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0010787917
  Total charge density (r-space):              -0.0010787917
  Total Rho_soft + Rho0_soft (g-space):        -0.0010789760

     6 Broy./Diag. 0.20E+00   17.1     0.00287526      -104.4965365341 -4.02E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271870422        4.9728129578
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3360951748      -22.3640990575
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9991831595
  Total charge density (r-space):               0.0008168405
  Total Rho_soft + Rho0_soft (g-space):         0.0008166561

     7 Broy./Diag. 0.20E+00   17.1     0.00104708      -104.5011220314 -4.59E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271185066        4.9728814934
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3409729578      -22.3684460818
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9996453826
  Total charge density (r-space):               0.0003546174
  Total Rho_soft + Rho0_soft (g-space):         0.0003544330

     8 Broy./Diag. 0.20E+00   17.1     0.00066145      -104.5022722554 -1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275150535        4.9724849465
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3395209496      -22.3672106263
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9998253768
  Total charge density (r-space):               0.0001746232
  Total Rho_soft + Rho0_soft (g-space):         0.0001744388

     9 Broy./Diag. 0.20E+00   17.1     0.00021463      -104.5011217949  1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276406143        4.9723593857
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3402215765      -22.3678131269
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000490640
  Total charge density (r-space):              -0.0000490640
  Total Rho_soft + Rho0_soft (g-space):        -0.0000492483

    10 Broy./Diag. 0.20E+00   17.0     0.00007495      -104.5014664047 -3.45E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276396132        4.9723603868
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3401195904      -22.3677511001
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000081035
  Total charge density (r-space):              -0.0000081035
  Total Rho_soft + Rho0_soft (g-space):        -0.0000082879

    11 Broy./Diag. 0.20E+00   17.0     0.00002799      -104.5014664682 -6.35E-08

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276315900        4.9723684100
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3401343248      -22.3677509003
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000150145
  Total charge density (r-space):              -0.0000150145
  Total Rho_soft + Rho0_soft (g-space):        -0.0000151988

    12 Broy./Diag. 0.20E+00   17.1     0.00001180      -104.5014575307  8.94E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276223912        4.9723776088
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3401135066      -22.3677364641
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994336
  Total charge density (r-space):               0.0000005664
  Total Rho_soft + Rho0_soft (g-space):         0.0000003820

    13 Broy./Diag. 0.20E+00   17.1     0.00000288      -104.5014547396  2.79E-06

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -19.0276223912        4.9723776088
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3401135066      -22.3677364641
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994336
  Total charge density (r-space):               0.0000005664
  Total Rho_soft + Rho0_soft (g-space):         0.0000003820

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     64.97369924388710
  Hartree energy:                                              48.90147112057227
  Exchange-correlation energy:                                 -9.90163419079830
  Dispersion energy:                                           -0.01642500119996

  GAPW| Exc from hard and soft atomic rho1:                    -6.36741563408995
  GAPW| local Eh = 1 center integrals:                         15.30138369146030
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.08143912791097

  Total energy:                                              -104.50145473963927

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.314897                              0.685103
       2     Na       1          8.314902                              0.685098
       3     S        2          7.370202                             -1.370202
 # Total charge                             24.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.524                        -0.524
      2       Na     1       9.000          9.524                        -0.524
      3       S      2       6.000          4.952                         1.048

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276211453        4.9723788547
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3401174334      -22.3677388083
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999997705
  Total charge density (r-space):               0.0000002295
  Total Rho_soft + Rho0_soft (g-space):         0.0000000452


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.501457957892271


 STRESS TENSOR [GPa]

            X               Y               Z
  X       0.16094251      0.23655376      0.09597815
  Y       0.23655376     -0.07765574      0.11166966
  Z       0.09597815      0.11166966     -0.10922184

  1/3 Trace(stress tensor):  -8.64502418E-03

  Det(stress tensor)      :   1.12559406E-02


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -0.24361700     -0.13209426      0.34977619

         -0.38549452     -0.45703114      0.80157128
          0.82607472      0.21608936      0.52048626
         -0.41108945      0.86280237      0.29424060

 --------  Informations at step =     2 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5014579579
  Internal Pressure [bar]    =       -86.4502417945
  Real energy change         =        -0.0000197739
  Predicted change in energy =        -0.0000019935
  Scaling factor             =         0.0000000000
  Step size                  =         0.0056202564
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              228.340

  Convergence check :
  Max. step size             =         0.0056202564
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0030269189
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000345113
  Conv. limit for gradients  =         0.0004500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000170765
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =      -186.4502417945
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      3
 --------------------------

 CELL| Volume [angstrom^3]:                                               70.809
 CELL| Vector a [angstrom]:       4.644     0.000     0.000    |a| =       4.644
 CELL| Vector b [angstrom]:       2.322     4.022     0.000    |b| =       4.644
 CELL| Vector c [angstrom]:       2.322     1.341     3.792    |c| =       4.644
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                  RHOMBOHEDRAL
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         815758          cutoff [a.u.]          325.00
 count for grid        2:         559173          cutoff [a.u.]          108.33
 count for grid        3:         356269          cutoff [a.u.]           36.11
 count for grid        4:         166857          cutoff [a.u.]           12.04
 count for grid        5:          55741          cutoff [a.u.]            4.01
 total gridlevel count  :        1953798

 PW_GRID| Information for grid number                                        100
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    325.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.1280E-02     Volume (a.u.^3)       477.8430
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5832.0        5832        5832
 PW_GRID|   G-Rays                                  81.0          81          81
 PW_GRID|   Real Space Points                     5832.0       10368        5184

 PW_GRID| Information for grid number                                        101
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    108.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -21      20                Points:          42
 PW_GRID|   Bounds   2            -21      20                Points:          42
 PW_GRID|   Bounds   3            -21      20                Points:          42
 PW_GRID| Volume element (a.u.^3)  0.6450E-02     Volume (a.u.^3)       477.8430
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1157.6        1176        1134
 PW_GRID|   G-Rays                                  27.6          28          27
 PW_GRID|   Real Space Points                     1157.6        1512        1050

 PW_GRID| Information for grid number                                        102
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     36.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.3457E-01     Volume (a.u.^3)       477.8430
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              216.0         240         192
 PW_GRID|   G-Rays                                   9.0          10           8
 PW_GRID|   Real Space Points                      216.0         216         216

 PW_GRID| Information for grid number                                        103
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     12.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       6                Points:          14
 PW_GRID|   Bounds   2             -7       6                Points:          14
 PW_GRID|   Bounds   3             -7       6                Points:          14
 PW_GRID| Volume element (a.u.^3)  0.1741         Volume (a.u.^3)       477.8430
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               42.9          56          28
 PW_GRID|   G-Rays                                   3.1           4           2
 PW_GRID|   Real Space Points                       42.9          56          14

 PW_GRID| Information for grid number                                        104
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      4.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -3       3                Points:           7
 PW_GRID|   Bounds   2             -3       3                Points:           7
 PW_GRID|   Bounds   3             -3       3                Points:           7
 PW_GRID| Volume element (a.u.^3)   1.393         Volume (a.u.^3)       477.8430
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                5.4          14           0
 PW_GRID|   G-Rays                                   0.8           2           0
 PW_GRID|   Real Space Points                        5.4           7           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                        100
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        101
 RS_GRID|   Bounds   1            -21      20                Points:          42
 RS_GRID|   Bounds   2            -21      20                Points:          42
 RS_GRID|   Bounds   3            -21      20                Points:          42
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        102
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        103
 RS_GRID|   Bounds   1             -7       6                Points:          14
 RS_GRID|   Bounds   2             -7       6                Points:          14
 RS_GRID|   Bounds   3             -7       6                Points:          14
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        104
 RS_GRID|   Bounds   1             -3       3                Points:           7
 RS_GRID|   Bounds   2             -3       3                Points:           7
 RS_GRID|   Bounds   3             -3       3                Points:           7
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1981
              Total number of matrix elements:                            252189
              Average number of particle pairs:                               31
              Maximum number of particle pairs:                              381
              Average number of matrix element:                             3941
              Maximum number of matrix elements:                           65025


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                35

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: NA

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426094
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451424
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0489473214        4.9510526786
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.9852300991      -22.0341774205
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000000000
  Total charge density (r-space):               0.0000000000
  Total Rho_soft + Rho0_soft (g-space):        -0.0000001845

     1 Broy./Diag. 0.20E+00   16.3     0.97222895      -104.5790110930 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0481313431        4.9518686569
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.6318604697      -21.6767281171
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032636958
  Total charge density (r-space):              -0.0032636958
  Total Rho_soft + Rho0_soft (g-space):        -0.0032638803

     2 Broy./Diag. 0.20E+00   17.1     0.06796131      -104.0651121003  5.14E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0444272915        4.9555727085
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.8761907705      -21.9176561738
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0029618881
  Total charge density (r-space):              -0.0029618881
  Total Rho_soft + Rho0_soft (g-space):        -0.0029620726

     3 Broy./Diag. 0.20E+00   17.1     0.12192646      -104.3536685115 -2.89E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0320173016        4.9679826984
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3465736934      -22.3753074151
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032835799
  Total charge density (r-space):              -0.0032835799
  Total Rho_soft + Rho0_soft (g-space):        -0.0032837642

     4 Broy./Diag. 0.20E+00   17.1     0.03004875      -104.5519354043 -1.98E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0281158240        4.9718841760
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.2767417957      -22.3069913070
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9978663126
  Total charge density (r-space):               0.0021336874
  Total Rho_soft + Rho0_soft (g-space):         0.0021335030

     5 Broy./Diag. 0.20E+00   17.0     0.01184994      -104.4563363760  9.56E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275413470        4.9724586530
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3403017393      -22.3667646608
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0010784254
  Total charge density (r-space):              -0.0010784254
  Total Rho_soft + Rho0_soft (g-space):        -0.0010786098

     6 Broy./Diag. 0.20E+00   17.0     0.00287540      -104.4965392532 -4.02E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271872757        4.9728127243
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3372619343      -22.3652660452
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9991831648
  Total charge density (r-space):               0.0008168352
  Total Rho_soft + Rho0_soft (g-space):         0.0008166508

     7 Broy./Diag. 0.20E+00   17.1     0.00104705      -104.5011244135 -4.59E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271187895        4.9728812105
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3421408257      -22.3696141507
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9996454645
  Total charge density (r-space):               0.0003545355
  Total Rho_soft + Rho0_soft (g-space):         0.0003543511

     8 Broy./Diag. 0.20E+00   17.1     0.00066142      -104.5022747148 -1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275152624        4.9724847376
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3406882252      -22.3683781417
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9998253459
  Total charge density (r-space):               0.0001746541
  Total Rho_soft + Rho0_soft (g-space):         0.0001744697

     9 Broy./Diag. 0.20E+00   17.1     0.00021458      -104.5011243224  1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276408235        4.9723591765
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3413887965      -22.3689805726
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000490474
  Total charge density (r-space):              -0.0000490474
  Total Rho_soft + Rho0_soft (g-space):        -0.0000492318

    10 Broy./Diag. 0.20E+00   17.1     0.00007497      -104.5014687310 -3.44E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276398273        4.9723601727
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3412868431      -22.3689185838
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000080866
  Total charge density (r-space):              -0.0000080866
  Total Rho_soft + Rho0_soft (g-space):        -0.0000082710

    11 Broy./Diag. 0.20E+00   17.1     0.00002800      -104.5014688448 -1.14E-07

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276318129        4.9723681871
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3413015939      -22.3689183968
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000150099
  Total charge density (r-space):              -0.0000150099
  Total Rho_soft + Rho0_soft (g-space):        -0.0000151943

    12 Broy./Diag. 0.20E+00   17.1     0.00001181      -104.5014599096  8.94E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276226173        4.9723773827
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3412807846      -22.3689039704
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994315
  Total charge density (r-space):               0.0000005685
  Total Rho_soft + Rho0_soft (g-space):         0.0000003841

    13 Broy./Diag. 0.20E+00   17.1     0.00000288      -104.5014571195  2.79E-06

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -19.0276226173        4.9723773827
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3412807846      -22.3689039704
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994315
  Total charge density (r-space):               0.0000005685
  Total Rho_soft + Rho0_soft (g-space):         0.0000003841

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     64.97382837476489
  Hartree energy:                                              48.90138771044587
  Exchange-correlation energy:                                 -9.90167863649615
  Dispersion energy:                                           -0.01642708109171

  GAPW| Exc from hard and soft atomic rho1:                    -6.36741649282684
  GAPW| local Eh = 1 center integrals:                         15.30138297519951
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.08148162539631

  Total energy:                                              -104.50145711947515

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.314888                              0.685112
       2     Na       1          8.314891                              0.685109
       3     S        2          7.370220                             -1.370220
 # Total charge                             24.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.524                        -0.524
      2       Na     1       9.000          9.524                        -0.524
      3       S      2       6.000          4.952                         1.048

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276213722        4.9723786278
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3412847071      -22.3689063090
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999997704
  Total charge density (r-space):               0.0000002296
  Total Rho_soft + Rho0_soft (g-space):         0.0000000452


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.501460327719883


 STRESS TENSOR [GPa]

            X               Y               Z
  X       0.16450866      0.23647790      0.09589678
  Y       0.23647790     -0.07390596      0.11161347
  Z       0.09589678      0.11161347     -0.10545897

  1/3 Trace(stress tensor):  -4.95209459E-03

  Det(stress tensor)      :   1.08721419E-02


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -0.23983162     -0.12831489      0.35329023

         -0.38567202     -0.45694583      0.80153453
          0.82607588      0.21590033      0.52056286
         -0.41092060      0.86289487      0.29420521

 --------  Informations at step =     3 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5014603277
  Internal Pressure [bar]    =       -49.5209459364
  Real energy change         =        -0.0000023698
  Predicted change in energy =        -0.0000000218
  Scaling factor             =         0.0000000000
  Step size                  =         0.0003831635
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              228.210

  Convergence check :
  Max. step size             =         0.0003831635
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0001757081
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0000276734
  Conv. limit for gradients  =         0.0004500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000137576
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =      -149.5209459364
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      4
 --------------------------

 CELL| Volume [angstrom^3]:                                               70.772
 CELL| Vector a [angstrom]:       4.643     0.000     0.000    |a| =       4.643
 CELL| Vector b [angstrom]:       2.321     4.021     0.000    |b| =       4.643
 CELL| Vector c [angstrom]:       2.321     1.340     3.791    |c| =       4.643
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                  RHOMBOHEDRAL
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         815758          cutoff [a.u.]          325.00
 count for grid        2:         559173          cutoff [a.u.]          108.33
 count for grid        3:         356269          cutoff [a.u.]           36.11
 count for grid        4:         166857          cutoff [a.u.]           12.04
 count for grid        5:          55741          cutoff [a.u.]            4.01
 total gridlevel count  :        1953798

 PW_GRID| Information for grid number                                        133
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    325.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.1280E-02     Volume (a.u.^3)       477.5954
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5832.0        5832        5832
 PW_GRID|   G-Rays                                  81.0          81          81
 PW_GRID|   Real Space Points                     5832.0       10368        5184

 PW_GRID| Information for grid number                                        134
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    108.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -21      20                Points:          42
 PW_GRID|   Bounds   2            -21      20                Points:          42
 PW_GRID|   Bounds   3            -21      20                Points:          42
 PW_GRID| Volume element (a.u.^3)  0.6446E-02     Volume (a.u.^3)       477.5954
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1157.6        1176        1134
 PW_GRID|   G-Rays                                  27.6          28          27
 PW_GRID|   Real Space Points                     1157.6        1512        1050

 PW_GRID| Information for grid number                                        135
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     36.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.3455E-01     Volume (a.u.^3)       477.5954
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              216.0         240         192
 PW_GRID|   G-Rays                                   9.0          10           8
 PW_GRID|   Real Space Points                      216.0         216         216

 PW_GRID| Information for grid number                                        136
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     12.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       6                Points:          14
 PW_GRID|   Bounds   2             -7       6                Points:          14
 PW_GRID|   Bounds   3             -7       6                Points:          14
 PW_GRID| Volume element (a.u.^3)  0.1741         Volume (a.u.^3)       477.5954
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               42.9          56          28
 PW_GRID|   G-Rays                                   3.1           4           2
 PW_GRID|   Real Space Points                       42.9          56          14

 PW_GRID| Information for grid number                                        137
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      4.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -3       3                Points:           7
 PW_GRID|   Bounds   2             -3       3                Points:           7
 PW_GRID|   Bounds   3             -3       3                Points:           7
 PW_GRID| Volume element (a.u.^3)   1.392         Volume (a.u.^3)       477.5954
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                5.4          14           0
 PW_GRID|   G-Rays                                   0.8           2           0
 PW_GRID|   Real Space Points                        5.4           7           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                        133
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        134
 RS_GRID|   Bounds   1            -21      20                Points:          42
 RS_GRID|   Bounds   2            -21      20                Points:          42
 RS_GRID|   Bounds   3            -21      20                Points:          42
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        135
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        136
 RS_GRID|   Bounds   1             -7       6                Points:          14
 RS_GRID|   Bounds   2             -7       6                Points:          14
 RS_GRID|   Bounds   3             -7       6                Points:          14
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        137
 RS_GRID|   Bounds   1             -3       3                Points:           7
 RS_GRID|   Bounds   2             -3       3                Points:           7
 RS_GRID|   Bounds   3             -3       3                Points:           7
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1981
              Total number of matrix elements:                            252189
              Average number of particle pairs:                               31
              Maximum number of particle pairs:                              381
              Average number of matrix element:                             3941
              Maximum number of matrix elements:                           65025


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                35

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: NA

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426095
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451425
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0489473214        4.9510526786
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.9888372453      -22.0377845667
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000000000
  Total charge density (r-space):               0.0000000000
  Total Rho_soft + Rho0_soft (g-space):        -0.0000001849

     1 Broy./Diag. 0.20E+00   16.2     0.97215983      -104.5793637876 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0481324412        4.9518675588
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.6358129871      -21.6806861251
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032593032
  Total charge density (r-space):              -0.0032593032
  Total Rho_soft + Rho0_soft (g-space):        -0.0032594881

     2 Broy./Diag. 0.20E+00   17.1     0.06793887      -104.0651939486  5.14E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0444279518        4.9555720482
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.8803594051      -21.9218259262
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0029614306
  Total charge density (r-space):              -0.0029614306
  Total Rho_soft + Rho0_soft (g-space):        -0.0029616155

     3 Broy./Diag. 0.20E+00   17.1     0.12190153      -104.3536849540 -2.88E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0320154858        4.9679845142
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3512056690      -22.3799373191
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032838357
  Total charge density (r-space):              -0.0032838357
  Total Rho_soft + Rho0_soft (g-space):        -0.0032840204

     4 Broy./Diag. 0.20E+00   17.1     0.03002375      -104.5519222297 -1.98E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0281148793        4.9718851207
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.2813720193      -22.3116218535
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9978650451
  Total charge density (r-space):               0.0021349549
  Total Rho_soft + Rho0_soft (g-space):         0.0021347702

     5 Broy./Diag. 0.20E+00   17.1     0.01183055      -104.4564128063  9.55E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275409549        4.9724590451
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3449227933      -22.3713867757
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0010769725
  Total charge density (r-space):              -0.0010769725
  Total Rho_soft + Rho0_soft (g-space):        -0.0010771572

     6 Broy./Diag. 0.20E+00   17.1     0.00287604      -104.4965499016 -4.01E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271882717        4.9728117283
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3418814162      -22.3698864943
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9991831937
  Total charge density (r-space):               0.0008168063
  Total Rho_soft + Rho0_soft (g-space):         0.0008166216

     7 Broy./Diag. 0.20E+00   17.0     0.00104692      -104.5011337479 -4.58E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271199791        4.9728800209
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3467647186      -22.3742389044
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9996457933
  Total charge density (r-space):               0.0003542067
  Total Rho_soft + Rho0_soft (g-space):         0.0003540220

     8 Broy./Diag. 0.20E+00   17.0     0.00066128      -104.5022843684 -1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275161499        4.9724838501
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3453097718      -22.3730007029
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9998252188
  Total charge density (r-space):               0.0001747812
  Total Rho_soft + Rho0_soft (g-space):         0.0001745964

     9 Broy./Diag. 0.20E+00   17.0     0.00021436      -104.5011342398  1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276417186        4.9723582814
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3460101090      -22.3736028443
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000489832
  Total charge density (r-space):              -0.0000489832
  Total Rho_soft + Rho0_soft (g-space):        -0.0000491679

    10 Broy./Diag. 0.20E+00   17.0     0.00007503      -104.5014778403 -3.44E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276407416        4.9723592584
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3459082893      -22.3735410099
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000080210
  Total charge density (r-space):              -0.0000080210
  Total Rho_soft + Rho0_soft (g-space):        -0.0000082057

    11 Broy./Diag. 0.20E+00   17.0     0.00002803      -104.5014781584 -3.18E-07

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276327619        4.9723672381
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3459231036      -22.3735408725
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000149929
  Total charge density (r-space):              -0.0000149929
  Total Rho_soft + Rho0_soft (g-space):        -0.0000151777

    12 Broy./Diag. 0.20E+00   17.0     0.00001181      -104.5014692319  8.93E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276235871        4.9723764129
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3459023301      -22.3735264850
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994323
  Total charge density (r-space):               0.0000005677
  Total Rho_soft + Rho0_soft (g-space):         0.0000003830

    13 Broy./Diag. 0.20E+00   17.1     0.00000289      -104.5014664433  2.79E-06

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -19.0276235871        4.9723764129
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3459023301      -22.3735264850
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994323
  Total charge density (r-space):               0.0000005677
  Total Rho_soft + Rho0_soft (g-space):         0.0000003830

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     64.97433995205539
  Hartree energy:                                              48.90105722280022
  Exchange-correlation energy:                                 -9.90185472266002
  Dispersion energy:                                           -0.01643529865097

  GAPW| Exc from hard and soft atomic rho1:                    -6.36741981878548
  GAPW| local Eh = 1 center integrals:                         15.30138019144703
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.08165000624725

  Total energy:                                              -104.50146644326452

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.314855                              0.685145
       2     Na       1          8.314851                              0.685149
       3     S        2          7.370294                             -1.370294
 # Total charge                             24.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.525                        -0.525
      2       Na     1       9.000          9.525                        -0.525
      3       S      2       6.000          4.951                         1.049

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276223351        4.9723776649
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3459062447      -22.3735288097
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999997702
  Total charge density (r-space):               0.0000002298
  Total Rho_soft + Rho0_soft (g-space):         0.0000000451


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.501469614564172


 STRESS TENSOR [GPa]

            X               Y               Z
  X       0.17826249      0.23582822      0.09534113
  Y       0.23582822     -0.05886285      0.11118424
  Z       0.09534113      0.11118424     -0.09028370

  1/3 Trace(stress tensor):   9.70531487E-03

  Det(stress tensor)      :   9.29962492E-03


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -0.22442911     -0.11303589      0.36658095

         -0.38676539     -0.45641395      0.80131070
          0.82611024      0.21467919      0.52101316
         -0.40982241      0.86348083      0.29401776

 --------  Informations at step =     4 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5014696146
  Internal Pressure [bar]    =        97.0531487220
  Real energy change         =        -0.0000092868
  Predicted change in energy =        -0.0000000712
  Scaling factor             =         0.0000000000
  Step size                  =         0.0015160346
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              228.053

  Convergence check :
  Max. step size             =         0.0015160346
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0007030977
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0000054531
  Conv. limit for gradients  =         0.0004500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000019494
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =        -2.9468512780
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                  YES
 ---------------------------------------------------

 *******************************************************************************
 ***                    GEOMETRY OPTIMIZATION COMPLETED                      ***
 *******************************************************************************

                    Reevaluating energy at the minimum

 CELL| Volume [angstrom^3]:                                               70.772
 CELL| Vector a [angstrom]:       4.643     0.000     0.000    |a| =       4.643
 CELL| Vector b [angstrom]:       2.321     4.021     0.000    |b| =       4.643
 CELL| Vector c [angstrom]:       2.321     1.340     3.791    |c| =       4.643
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                  RHOMBOHEDRAL
 CELL| Numerically orthorhombic:                                              NO

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1981
              Total number of matrix elements:                            252189
              Average number of particle pairs:                               31
              Maximum number of particle pairs:                              381
              Average number of matrix element:                             3941
              Maximum number of matrix elements:                           65025


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                35

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: NA

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426095
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451425
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0489473214        4.9510526786
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.9888372453      -22.0377845667
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000000000
  Total charge density (r-space):               0.0000000000
  Total Rho_soft + Rho0_soft (g-space):        -0.0000001849

     1 Broy./Diag. 0.20E+00   16.2     0.97215983      -104.5793637876 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0481324412        4.9518675588
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.6358129871      -21.6806861251
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032593032
  Total charge density (r-space):              -0.0032593032
  Total Rho_soft + Rho0_soft (g-space):        -0.0032594881

     2 Broy./Diag. 0.20E+00   17.1     0.06793887      -104.0651939486  5.14E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0444279518        4.9555720482
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.8803594051      -21.9218259262
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0029614306
  Total charge density (r-space):              -0.0029614306
  Total Rho_soft + Rho0_soft (g-space):        -0.0029616155

     3 Broy./Diag. 0.20E+00   17.0     0.12190153      -104.3536849540 -2.88E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0320154858        4.9679845142
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3512056690      -22.3799373191
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032838357
  Total charge density (r-space):              -0.0032838357
  Total Rho_soft + Rho0_soft (g-space):        -0.0032840204

     4 Broy./Diag. 0.20E+00   17.0     0.03002375      -104.5519222297 -1.98E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0281148793        4.9718851207
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.2813720193      -22.3116218535
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9978650451
  Total charge density (r-space):               0.0021349549
  Total Rho_soft + Rho0_soft (g-space):         0.0021347702

     5 Broy./Diag. 0.20E+00   17.0     0.01183055      -104.4564128063  9.55E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275409549        4.9724590451
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3449227933      -22.3713867757
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0010769725
  Total charge density (r-space):              -0.0010769725
  Total Rho_soft + Rho0_soft (g-space):        -0.0010771572

     6 Broy./Diag. 0.20E+00   17.0     0.00287604      -104.4965499016 -4.01E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271882717        4.9728117283
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3418814162      -22.3698864943
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9991831937
  Total charge density (r-space):               0.0008168063
  Total Rho_soft + Rho0_soft (g-space):         0.0008166216

     7 Broy./Diag. 0.20E+00   17.0     0.00104692      -104.5011337479 -4.58E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271199791        4.9728800209
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3467647186      -22.3742389044
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9996457933
  Total charge density (r-space):               0.0003542067
  Total Rho_soft + Rho0_soft (g-space):         0.0003540220

     8 Broy./Diag. 0.20E+00   17.0     0.00066128      -104.5022843684 -1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275161499        4.9724838501
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3453097718      -22.3730007029
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9998252188
  Total charge density (r-space):               0.0001747812
  Total Rho_soft + Rho0_soft (g-space):         0.0001745964

     9 Broy./Diag. 0.20E+00   17.0     0.00021436      -104.5011342398  1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276417186        4.9723582814
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3460101090      -22.3736028443
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000489832
  Total charge density (r-space):              -0.0000489832
  Total Rho_soft + Rho0_soft (g-space):        -0.0000491679

    10 Broy./Diag. 0.20E+00   17.0     0.00007503      -104.5014778403 -3.44E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276407416        4.9723592584
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3459082893      -22.3735410099
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000080210
  Total charge density (r-space):              -0.0000080210
  Total Rho_soft + Rho0_soft (g-space):        -0.0000082057

    11 Broy./Diag. 0.20E+00   17.1     0.00002803      -104.5014781584 -3.18E-07

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276327619        4.9723672381
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3459231036      -22.3735408725
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000149929
  Total charge density (r-space):              -0.0000149929
  Total Rho_soft + Rho0_soft (g-space):        -0.0000151777

    12 Broy./Diag. 0.20E+00   17.1     0.00001181      -104.5014692319  8.93E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276235871        4.9723764129
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3459023301      -22.3735264850
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994323
  Total charge density (r-space):               0.0000005677
  Total Rho_soft + Rho0_soft (g-space):         0.0000003830

    13 Broy./Diag. 0.20E+00   17.1     0.00000289      -104.5014664433  2.79E-06

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -19.0276235871        4.9723764129
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3459023301      -22.3735264850
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994323
  Total charge density (r-space):               0.0000005677
  Total Rho_soft + Rho0_soft (g-space):         0.0000003830

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     64.97433995205539
  Hartree energy:                                              48.90105722280023
  Exchange-correlation energy:                                 -9.90185472266001
  Dispersion energy:                                           -0.01643529865097

  GAPW| Exc from hard and soft atomic rho1:                    -6.36741981878547
  GAPW| local Eh = 1 center integrals:                         15.30138019144703
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.08165000624725

  Total energy:                                              -104.50146644326450

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.314855                              0.685145
       2     Na       1          8.314851                              0.685149
       3     S        2          7.370294                             -1.370294
 # Total charge                             24.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.525                        -0.525
      2       Na     1       9.000          9.525                        -0.525
      3       S      2       6.000          4.951                         1.049

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.501466443264505


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops total                         0.000000E+00       0.0%      0.0%      0.0%
 flops max/rank                      0.000000E+00       0.0%      0.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                                  0       0.0%      0.0%      0.0%
 number of processed stacks                     0       0.0%      0.0%      0.0%
 average stack size                                     0.0       0.0       0.0
 marketing flops                     0.000000E+00
 -------------------------------------------------------------------------------
 
 MEMORY| Estimated peak process memory [MiB]                                 131

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         815772          cutoff [a.u.]          325.00
 count for grid        2:         560586          cutoff [a.u.]          108.33
 count for grid        3:         357978          cutoff [a.u.]           36.11
 count for grid        4:         168914          cutoff [a.u.]           12.04
 count for grid        5:          57722          cutoff [a.u.]            4.01
 total gridlevel count  :        1960972

 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS  TOT TIME [s]  AVE VOLUME [Bytes]  PERFORMANCE [MB/s]
 MP_Group               27         0.000
 MP_Bcast              685         0.176             890608.             3468.31
 MP_Allreduce       156691        14.696                 86.                0.91
 MP_Sync               698         0.070
 MP_Alltoall       1691372       179.296              14589.              137.63
 MP_SendRecv          1260        -0.011               3297.                0.00
 MP_ISendRecv        63819         0.146              30611.            13421.33
 MP_Wait             64487         3.295
 MP_comm_split           5         0.001
 MP_ISend             4346         0.002                 33.               72.47
 MP_IRecv             4338         0.002                 33.               63.91
 MP_Recv             17020         0.056               1398.              426.09
 -------------------------------------------------------------------------------


 -------------------------------------------------------------------------------
 -                                                                             -
 -                           R E F E R E N C E S                               -
 -                                                                             -
 -------------------------------------------------------------------------------
 
 CP2K version 4.1, the CP2K developers group (2016).
 CP2K is freely available from https://www.cp2k.org/ .

 Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. 
 Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). 
 GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory.
 http://dx.doi.org/10.1002/9781118670712.ch8


 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. 
 PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). 
 Sparse matrix multiplication: The distributed block-compressed sparse
 row library.
 http://dx.doi.org/10.1016/j.parco.2014.03.012


 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. 
 WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). 
 CP2K: atomistic simulations of condensed matter systems.
 http://dx.doi.org/10.1002/wcms.1159


 Grimme, S; Ehrlich, S; Goerigk, L. 
 JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). 
 Effect of the damping function in dispersion corrected density functional theory.
 http://dx.doi.org/10.1002/jcc.21759


 Grimme, S; Antony, J; Ehrlich, S; Krieg, H. 
 JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). 
 A consistent and accurate ab initio parametrization of density
 functional dispersion correction (DFT-D) for the 94 elements H-Pu.
 http://dx.doi.org/10.1063/1.3382344


 Perdew, JP; Ruzsinszky, A; Csonka, GI; Vydrov, OA; Scuseria, GE;
 Constantin, LA; Zhou, X; Burke, K. 
 PHYSICAL REVIEW LETTERS, 100 (13), 136406-136409 (2008). 
 Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces.
 http://dx.doi.org/10.1103/PhysRevLett.100.136406


 VandeVondele, J; Hutter, J. 
 JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). 
 Gaussian basis sets for accurate calculations on molecular systems in
 gas and condensed phases.
 http://dx.doi.org/10.1063/1.2770708


 Krack, M. 
 THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). 
 Pseudopotentials for H to Kr optimized for gradient-corrected
 exchange-correlation functionals.
 http://dx.doi.org/10.1007/s00214-005-0655-y


 Frigo, M; Johnson, SG. 
 PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). 
 The design and implementation of FFTW3.
 http://dx.doi.org/10.1109/JPROC.2004.840301


 Lippert, G; Hutter, J; Parrinello, M. 
 THEORETICAL CHEMISTRY ACCOUNTS, 103 (2), 124-140 (1999). 
 The Gaussian and augmented-plane-wave density functional method for ab
 initio molecular dynamics simulations.
 http://dx.doi.org/10.1007/s002140050523


 Krack, M; Parrinello, M. 
 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2 (10), 2105-2112 (2000). 
 All-electron ab-initio molecular dynamics.
 http://dx.doi.org/10.1039/b001167n


 Hartwigsen, C; Goedecker, S; Hutter, J. 
 PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). 
 Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
 http://dx.doi.org/10.1103/PhysRevB.58.3641


 Perdew, JP; Burke, K; Ernzerhof, M. 
 PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). 
 Generalized gradient approximation made simple.
 http://dx.doi.org/10.1103/PhysRevLett.77.3865


 Goedecker, S; Teter, M; Hutter, J. 
 PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). 
 Separable dual-space Gaussian pseudopotentials.
 http://dx.doi.org/10.1103/PhysRevB.54.1703


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.019    0.024 1360.260 1360.261
 cp_cell_opt                          1  2.0    0.000    0.000 1359.446 1359.459
 geoopt_bfgs                          1  3.0    0.014    0.015 1359.446 1359.459
 cp_eval_at                           6  4.0    0.002    0.004 1359.255 1359.255
 qs_energies                          6  5.8    0.012    0.013 1343.988 1343.991
 scf_env_do_scf                       6  6.8    0.000    0.001 1331.117 1331.203
 scf_env_do_scf_inner_loop           78  7.8    0.028    0.032 1331.116 1331.202
 qs_scf_new_mos_kp                   78  8.8    0.001    0.001 1197.000 1197.824
 do_general_diag_kp                  78  9.8    0.536    0.641 1196.999 1197.823
 qs_forces                            5  5.0    0.002    0.002 1135.844 1135.845
 cp_cfm_geeig                     19968 10.8    0.334    0.570  882.219  885.499
 cp_cfm_heevd                     19968 11.8  669.160  753.921  669.160  753.921
 dbcsr_desymmetrize_deep         162576 11.3    3.118    3.565  144.511  200.585
 cp_cfm_triangular_multiply       59904 11.8  107.588  130.042  107.588  130.042
 copy_dbcsr_to_fm                 82704 10.8    1.179    1.322  114.249  114.934
 mp_alltoall_i22                 287776 12.7   58.283  113.187   58.283  113.187
 rs_pw_transfer                    1013 13.2    0.010    0.013  101.350  109.376
 mp_waitall_1                     64487 15.2   99.981  108.491   99.981  108.491
 dbcsr_complete_redistribute     125200 12.1    4.575    5.371   88.514   88.870
 kpoint_density_transform            83 10.7    0.141    0.162   56.065   88.648
 rebuild_ks_matrix                   83  9.7    0.001    0.001   70.772   85.145
 qs_ks_build_kohn_sham_matrix        83 10.7    0.067    0.074   70.771   85.144
 mp_alltoall_d11v                863328 13.2   80.797   82.286   80.797   82.286
 cp_fm_copy_general              122368 11.1   43.115   76.575   43.115   76.575
 qs_ks_update_qs_env                 78  8.8    0.001    0.001   64.073   72.563
 mp_alltoall_i11v                538176 12.9   70.624   71.550   70.624   71.550
 cp_cfm_cholesky_decompose        19968 11.8   69.940   70.273   69.940   70.273
 qs_rho_update_rho                   84  8.8    0.001    0.001   63.919   64.012
 sum_up_and_integrate                83 11.7    0.013    0.020    8.342   59.079
 integrate_v_rspace                  83 12.7    3.386   54.049    8.328   59.064
 rs_pw_transfer_PW2RS_330           172 14.6    0.486    0.555   52.557   56.984
 integrate_vhg0_rspace               83 11.7    0.032    0.072   51.741   56.276
 rs_pw_transfer_RS2PW_330           173 13.7    0.500    0.637   48.000   51.450
 calculate_rho_elec                  84  9.8    3.117   49.026   50.935   51.030
 density_rs2pw                       84 10.8    0.003    0.004   47.500   50.895
 hybrid_alltoall_any             162576 12.3    1.060    1.209   47.104   48.144
 cp_cfm_triangular_invert         19968 11.8   34.888   44.554   34.888   44.554
 kpoint_density_matrices             83 10.7    0.234    0.345   36.682   37.359
 cp_gemm                          84997 11.7    0.201    0.338   36.368   37.206
 cp_gemm_fm_gemm                  84997 12.7    0.151    0.259   36.167   37.117
 cp_fm_gemm                       84997 13.7   36.016   37.048   36.016   37.048
 copy_fm_to_dbcsr                 42496 11.7    0.452    0.520   32.301   32.536
 rskp_transform                   39936 10.8    2.765   29.931    2.765   29.931
 -------------------------------------------------------------------------------

 The number of warnings for this run is : 7
 
 -------------------------------------------------------------------------------
  **** **** ******  **  PROGRAM ENDED AT                 2018-08-16 15:41:03.462
 ***** ** ***  *** **   PROGRAM RAN ON                      compute-3-1-ib.local
 **    ****   ******    PROGRAM RAN BY                                     adive
 ***** **    ** ** **   PROGRAM PROCESS ID                                 50147
  **** **  *******  **  PROGRAM STOPPED IN   /fastscratch/adive/DFT/Crystal/Na2S
 DBCSR| Multiplication driver                                               XSMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Randmat seed                                                    12341313
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


  **** **** ******  **  PROGRAM STARTED AT               2018-08-16 15:43:30.538
 ***** ** ***  *** **   PROGRAM STARTED ON                  compute-3-1-ib.local
 **    ****   ******    PROGRAM STARTED BY                                 adive
 ***** **    ** ** **   PROGRAM PROCESS ID                                 51061
  **** **  *******  **  PROGRAM STARTED IN   /fastscratch/adive/DFT/Crystal/Na2S

 CP2K| version string:                                          CP2K version 4.1
 CP2K| source code revision number:                                    svn:17462
 CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack libxsmm libgrid lib
 CP2K|            deriv_max_am1=5 libint_max_am=6
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                          Tue Sep  5 16:21:37 PDT 2017
 CP2K| Program compiled on                                  compute-1-2-ib.local
 CP2K| Program compiled for                                   arch_intel_aeolus4
 CP2K| Data directory path                             /share/apps/cp2k-4.1/data
 CP2K| Input file name                                              cell_opt.inp
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name            /share/apps/cp2k-4.1/data/GTH_BASIS_SETS
 GLOBAL| Potential file name            /share/apps/cp2k-4.1/data/GTH_POTENTIALS
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                           Na2S.pdb
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                Na2S_second
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                       CELL_OPT
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  T
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| Total number of message passing processes                            64
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name :  Intel(R) Xeon(R) CPU E5-2699 v3 @ 2.30GHz

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            132044684     132044684     132044684     132044684
 MEMORY| MemFree             125457396     125457396     125459876     125458326
 MEMORY| Buffers                114536        114536        114536        114536
 MEMORY| Cached                2169720       2169720       2169720       2169720
 MEMORY| Slab                   394996        394996        394996        394996
 MEMORY| SReclaimable           220280        220280        220280        220280
 MEMORY| MemLikelyFree       127961932     127961932     127964412     127962862


 *** Fundamental physical constants (SI units) ***

 *** Literature: B. J. Mohr and B. N. Taylor,
 ***             CODATA recommended values of the fundamental physical
 ***             constants: 2006, Web Version 5.1
 ***             http://physics.nist.gov/constants

 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 

 CELL_TOP| Volume [angstrom^3]:                                           70.934
 CELL_TOP| Vector a [angstrom     4.646     0.000     0.000    |a| =       4.646
 CELL_TOP| Vector b [angstrom     2.323     4.024     0.000    |b| =       4.646
 CELL_TOP| Vector c [angstrom     2.323     1.341     3.794    |c| =       4.646
 CELL_TOP| Angle (b,c), alpha [degree]:                                   60.000
 CELL_TOP| Angle (a,c), beta  [degree]:                                   60.000
 CELL_TOP| Angle (a,b), gamma [degree]:                                   60.000
 CELL_TOP| Requested initial symmetry:                                 TRICLINIC
 CELL_TOP| Numerically orthorhombic:                                          NO

 CELL| Volume [angstrom^3]:                                               70.934
 CELL| Vector a [angstrom]:       4.646     0.000     0.000    |a| =       4.646
 CELL| Vector b [angstrom]:       2.323     4.024     0.000    |b| =       4.646
 CELL| Vector c [angstrom]:       2.323     1.341     3.794    |c| =       4.646
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                     TRICLINIC
 CELL| Numerically orthorhombic:                                              NO

 CELL_REF| Volume [angstrom^3]:                                           70.934
 CELL_REF| Vector a [angstrom     4.646     0.000     0.000    |a| =       4.646
 CELL_REF| Vector b [angstrom     2.323     4.024     0.000    |b| =       4.646
 CELL_REF| Vector c [angstrom     2.323     1.341     3.794    |c| =       4.646
 CELL_REF| Angle (b,c), alpha [degree]:                                   60.000
 CELL_REF| Angle (a,c), beta  [degree]:                                   60.000
 CELL_REF| Angle (a,b), gamma [degree]:                                   60.000
 CELL_REF| Requested initial symmetry:                                 TRICLINIC
 CELL_REF| Numerically orthorhombic:                                          NO

 *******************************************************************************
                                    Kpoints
 *******************************************************************************
 BRILLOUIN| K-point scheme                                        Monkhorst-Pack
 BRILLOUIN| K-Point grid                                             8    8    8
 BRILLOUIN| Accuracy in Symmetry determination                      0.100000E-05
 BRILLOUIN| K-Point point group symmetrization                               OFF
 BRILLOUIN| Wavefunction type                                            COMPLEX
 BRILLOUIN| Use full k-point grid     
 BRILLOUIN| List of Kpoints [2 Pi/Bohr]                                      256
 BRILLOUIN| Number           Weight            X              Y              Z
 BRILLOUIN|     1           0.00391        0.43750        0.25259        0.17861
 BRILLOUIN|     2           0.00391        0.43750        0.25259        0.02552
 BRILLOUIN|     3           0.00391        0.43750        0.25259       -0.12758
 BRILLOUIN|     4           0.00391        0.43750        0.25259       -0.28067
 BRILLOUIN|     5           0.00391        0.43750        0.25259       -0.43376
 BRILLOUIN|     6           0.00391       -0.56250       -0.32476        0.22964
 BRILLOUIN|     7           0.00391       -0.56250       -0.32476        0.07655
 BRILLOUIN|     8           0.00391        0.43750        0.25259        0.33170
 BRILLOUIN|     9           0.00391        0.43750        0.10825        0.22964
 BRILLOUIN|    10           0.00391        0.43750        0.10825        0.07655
 BRILLOUIN|    11           0.00391        0.43750        0.10825       -0.07655
 BRILLOUIN|    12           0.00391        0.43750        0.10825       -0.22964
 BRILLOUIN|    13           0.00391        0.43750        0.10825       -0.38273
 BRILLOUIN|    14           0.00391        0.43750        0.10825       -0.53583
 BRILLOUIN|    15           0.00391        0.43750        0.10825        0.53583
 BRILLOUIN|    16           0.00391        0.43750        0.10825        0.38273
 BRILLOUIN|    17           0.00391        0.43750       -0.03608        0.28067
 BRILLOUIN|    18           0.00391        0.43750       -0.03608        0.12758
 BRILLOUIN|    19           0.00391        0.43750       -0.03608       -0.02552
 BRILLOUIN|    20           0.00391        0.43750       -0.03608       -0.17861
 BRILLOUIN|    21           0.00391        0.43750       -0.03608       -0.33170
 BRILLOUIN|    22           0.00391        0.43750       -0.03608       -0.48480
 BRILLOUIN|    23           0.00391        0.43750       -0.03608        0.58686
 BRILLOUIN|    24           0.00391        0.43750       -0.03608        0.43376
 BRILLOUIN|    25           0.00391        0.43750       -0.18042        0.33170
 BRILLOUIN|    26           0.00391        0.43750       -0.18042        0.17861
 BRILLOUIN|    27           0.00391        0.43750       -0.18042        0.02552
 BRILLOUIN|    28           0.00391        0.43750       -0.18042       -0.12758
 BRILLOUIN|    29           0.00391        0.43750       -0.18042       -0.28067
 BRILLOUIN|    30           0.00391        0.43750       -0.18042       -0.43376
 BRILLOUIN|    31           0.00391       -0.56250        0.39693       -0.17861
 BRILLOUIN|    32           0.00391        0.43750       -0.18042        0.48480
 BRILLOUIN|    33           0.00391        0.43750       -0.32476        0.38273
 BRILLOUIN|    34           0.00391        0.43750       -0.32476        0.22964
 BRILLOUIN|    35           0.00391        0.43750       -0.32476        0.07655
 BRILLOUIN|    36           0.00391        0.43750       -0.32476       -0.07655
 BRILLOUIN|    37           0.00391        0.43750       -0.32476       -0.22964
 BRILLOUIN|    38           0.00391       -0.56250        0.25259        0.02552
 BRILLOUIN|    39           0.00391       -0.56250        0.25259       -0.12758
 BRILLOUIN|    40           0.00391       -0.56250        0.25259       -0.28067
 BRILLOUIN|    41           0.00391       -0.56250        0.10825       -0.38273
 BRILLOUIN|    42           0.00391        0.43750       -0.46910        0.28067
 BRILLOUIN|    43           0.00391        0.43750       -0.46910        0.12758
 BRILLOUIN|    44           0.00391        0.43750       -0.46910       -0.02552
 BRILLOUIN|    45           0.00391       -0.56250        0.10825        0.22964
 BRILLOUIN|    46           0.00391       -0.56250        0.10825        0.07655
 BRILLOUIN|    47           0.00391       -0.56250        0.10825       -0.07655
 BRILLOUIN|    48           0.00391       -0.56250        0.10825       -0.22964
 BRILLOUIN|    49           0.00391       -0.56250       -0.03609       -0.33170
 BRILLOUIN|    50           0.00391        0.43750        0.54127       -0.07655
 BRILLOUIN|    51           0.00391        0.43750        0.54127       -0.22964
 BRILLOUIN|    52           0.00391       -0.56250       -0.03609        0.43376
 BRILLOUIN|    53           0.00391       -0.56250       -0.03609        0.28067
 BRILLOUIN|    54           0.00391       -0.56250       -0.03609        0.12758
 BRILLOUIN|    55           0.00391       -0.56250       -0.03609       -0.02552
 BRILLOUIN|    56           0.00391       -0.56250       -0.03609       -0.17861
 BRILLOUIN|    57           0.00391        0.43750        0.39693        0.12758
 BRILLOUIN|    58           0.00391        0.43750        0.39693       -0.02552
 BRILLOUIN|    59           0.00391        0.43750        0.39693       -0.17861
 BRILLOUIN|    60           0.00391        0.43750        0.39693       -0.33170
 BRILLOUIN|    61           0.00391       -0.56250       -0.18042        0.33170
 BRILLOUIN|    62           0.00391       -0.56250       -0.18042        0.17861
 BRILLOUIN|    63           0.00391       -0.56250       -0.18042        0.02552
 BRILLOUIN|    64           0.00391       -0.56250       -0.18042       -0.12758
 BRILLOUIN|    65           0.00391        0.31250        0.32476        0.22964
 BRILLOUIN|    66           0.00391        0.31250        0.32476        0.07655
 BRILLOUIN|    67           0.00391        0.31250        0.32476       -0.07655
 BRILLOUIN|    68           0.00391        0.31250        0.32476       -0.22964
 BRILLOUIN|    69           0.00391        0.31250        0.32476       -0.38273
 BRILLOUIN|    70           0.00391        0.31250        0.32476       -0.53583
 BRILLOUIN|    71           0.00391        0.31250        0.32476        0.53583
 BRILLOUIN|    72           0.00391        0.31250        0.32476        0.38273
 BRILLOUIN|    73           0.00391        0.31250        0.18042        0.28067
 BRILLOUIN|    74           0.00391        0.31250        0.18042        0.12758
 BRILLOUIN|    75           0.00391        0.31250        0.18042       -0.02552
 BRILLOUIN|    76           0.00391        0.31250        0.18042       -0.17861
 BRILLOUIN|    77           0.00391        0.31250        0.18042       -0.33170
 BRILLOUIN|    78           0.00391        0.31250        0.18042       -0.48480
 BRILLOUIN|    79           0.00391        0.31250        0.18042        0.58686
 BRILLOUIN|    80           0.00391        0.31250        0.18042        0.43376
 BRILLOUIN|    81           0.00391        0.31250        0.03608        0.33170
 BRILLOUIN|    82           0.00391        0.31250        0.03608        0.17861
 BRILLOUIN|    83           0.00391        0.31250        0.03608        0.02552
 BRILLOUIN|    84           0.00391        0.31250        0.03608       -0.12758
 BRILLOUIN|    85           0.00391        0.31250        0.03608       -0.28067
 BRILLOUIN|    86           0.00391        0.31250        0.03608       -0.43376
 BRILLOUIN|    87           0.00391        0.31250        0.03608       -0.58686
 BRILLOUIN|    88           0.00391        0.31250        0.03608        0.48480
 BRILLOUIN|    89           0.00391        0.31250       -0.10825        0.38273
 BRILLOUIN|    90           0.00391        0.31250       -0.10825        0.22964
 BRILLOUIN|    91           0.00391        0.31250       -0.10825        0.07655
 BRILLOUIN|    92           0.00391        0.31250       -0.10825       -0.07655
 BRILLOUIN|    93           0.00391        0.31250       -0.10825       -0.22964
 BRILLOUIN|    94           0.00391        0.31250       -0.10825       -0.38273
 BRILLOUIN|    95           0.00391        0.31250       -0.10825       -0.53583
 BRILLOUIN|    96           0.00391        0.31250       -0.10825        0.53583
 BRILLOUIN|    97           0.00391        0.31250       -0.25259        0.43376
 BRILLOUIN|    98           0.00391        0.31250       -0.25259        0.28067
 BRILLOUIN|    99           0.00391        0.31250       -0.25259        0.12758
 BRILLOUIN|   100           0.00391        0.31250       -0.25259       -0.02552
 BRILLOUIN|   101           0.00391        0.31250       -0.25259       -0.17861
 BRILLOUIN|   102           0.00391        0.31250       -0.25259       -0.33170
 BRILLOUIN|   103           0.00391        0.31250       -0.25259       -0.48480
 BRILLOUIN|   104           0.00391        0.31250       -0.25259        0.58686
 BRILLOUIN|   105           0.00391        0.31250       -0.39693        0.48480
 BRILLOUIN|   106           0.00391        0.31250       -0.39693        0.33170
 BRILLOUIN|   107           0.00391        0.31250       -0.39693        0.17861
 BRILLOUIN|   108           0.00391        0.31250       -0.39693        0.02552
 BRILLOUIN|   109           0.00391        0.31250       -0.39693       -0.12758
 BRILLOUIN|   110           0.00391        0.31250       -0.39693       -0.28067
 BRILLOUIN|   111           0.00391        0.31250       -0.39693       -0.43376
 BRILLOUIN|   112           0.00391       -0.68750        0.18042       -0.17861
 BRILLOUIN|   113           0.00391        0.31250        0.61344        0.12758
 BRILLOUIN|   114           0.00391        0.31250        0.61344       -0.02552
 BRILLOUIN|   115           0.00391        0.31250       -0.54127        0.22964
 BRILLOUIN|   116           0.00391        0.31250       -0.54127        0.07655
 BRILLOUIN|   117           0.00391        0.31250       -0.54127       -0.07655
 BRILLOUIN|   118           0.00391        0.31250       -0.54127       -0.22964
 BRILLOUIN|   119           0.00391       -0.68750        0.03608        0.02551
 BRILLOUIN|   120           0.00391       -0.68750        0.03608       -0.12758
 BRILLOUIN|   121           0.00391        0.31250        0.46910        0.17861
 BRILLOUIN|   122           0.00391        0.31250        0.46910        0.02552
 BRILLOUIN|   123           0.00391        0.31250        0.46910       -0.12758
 BRILLOUIN|   124           0.00391        0.31250        0.46910       -0.28067
 BRILLOUIN|   125           0.00391        0.31250        0.46910       -0.43376
 BRILLOUIN|   126           0.00391       -0.68750       -0.10825        0.22964
 BRILLOUIN|   127           0.00391       -0.68750       -0.10825        0.07655
 BRILLOUIN|   128           0.00391        0.31250        0.46910        0.33170
 BRILLOUIN|   129           0.00391        0.18750        0.39693        0.28067
 BRILLOUIN|   130           0.00391        0.18750        0.39693        0.12758
 BRILLOUIN|   131           0.00391        0.18750        0.39693       -0.02552
 BRILLOUIN|   132           0.00391        0.18750        0.39693       -0.17861
 BRILLOUIN|   133           0.00391        0.18750        0.39693       -0.33170
 BRILLOUIN|   134           0.00391        0.18750        0.39693       -0.48480
 BRILLOUIN|   135           0.00391        0.18750        0.39693        0.58686
 BRILLOUIN|   136           0.00391        0.18750        0.39693        0.43376
 BRILLOUIN|   137           0.00391        0.18750        0.25259        0.33170
 BRILLOUIN|   138           0.00391        0.18750        0.25259        0.17861
 BRILLOUIN|   139           0.00391        0.18750        0.25259        0.02552
 BRILLOUIN|   140           0.00391        0.18750        0.25259       -0.12758
 BRILLOUIN|   141           0.00391        0.18750        0.25259       -0.28067
 BRILLOUIN|   142           0.00391        0.18750        0.25259       -0.43376
 BRILLOUIN|   143           0.00391        0.18750        0.25259       -0.58686
 BRILLOUIN|   144           0.00391        0.18750        0.25259        0.48480
 BRILLOUIN|   145           0.00391        0.18750        0.10825        0.38273
 BRILLOUIN|   146           0.00391        0.18750        0.10825        0.22964
 BRILLOUIN|   147           0.00391        0.18750        0.10825        0.07655
 BRILLOUIN|   148           0.00391        0.18750        0.10825       -0.07655
 BRILLOUIN|   149           0.00391        0.18750        0.10825       -0.22964
 BRILLOUIN|   150           0.00391        0.18750        0.10825       -0.38273
 BRILLOUIN|   151           0.00391        0.18750        0.10825       -0.53583
 BRILLOUIN|   152           0.00391        0.18750        0.10825        0.53583
 BRILLOUIN|   153           0.00391        0.18750       -0.03608        0.43376
 BRILLOUIN|   154           0.00391        0.18750       -0.03608        0.28067
 BRILLOUIN|   155           0.00391        0.18750       -0.03608        0.12758
 BRILLOUIN|   156           0.00391        0.18750       -0.03608       -0.02552
 BRILLOUIN|   157           0.00391        0.18750       -0.03608       -0.17861
 BRILLOUIN|   158           0.00391        0.18750       -0.03608       -0.33170
 BRILLOUIN|   159           0.00391        0.18750       -0.03608       -0.48480
 BRILLOUIN|   160           0.00391        0.18750       -0.03608        0.58686
 BRILLOUIN|   161           0.00391        0.18750       -0.18042        0.48480
 BRILLOUIN|   162           0.00391        0.18750       -0.18042        0.33170
 BRILLOUIN|   163           0.00391        0.18750       -0.18042        0.17861
 BRILLOUIN|   164           0.00391        0.18750       -0.18042        0.02552
 BRILLOUIN|   165           0.00391        0.18750       -0.18042       -0.12758
 BRILLOUIN|   166           0.00391        0.18750       -0.18042       -0.28067
 BRILLOUIN|   167           0.00391        0.18750       -0.18042       -0.43376
 BRILLOUIN|   168           0.00391        0.18750       -0.18042       -0.58686
 BRILLOUIN|   169           0.00391        0.18750       -0.32476        0.53583
 BRILLOUIN|   170           0.00391        0.18750       -0.32476        0.38273
 BRILLOUIN|   171           0.00391        0.18750       -0.32476        0.22964
 BRILLOUIN|   172           0.00391        0.18750       -0.32476        0.07655
 BRILLOUIN|   173           0.00391        0.18750       -0.32476       -0.07655
 BRILLOUIN|   174           0.00391        0.18750       -0.32476       -0.22964
 BRILLOUIN|   175           0.00391        0.18750       -0.32476       -0.38273
 BRILLOUIN|   176           0.00391        0.18750       -0.32476       -0.53583
 BRILLOUIN|   177           0.00391        0.18750        0.68560        0.17861
 BRILLOUIN|   178           0.00391        0.18750       -0.46910        0.43376
 BRILLOUIN|   179           0.00391        0.18750       -0.46910        0.28067
 BRILLOUIN|   180           0.00391        0.18750       -0.46910        0.12758
 BRILLOUIN|   181           0.00391        0.18750       -0.46910       -0.02552
 BRILLOUIN|   182           0.00391        0.18750       -0.46910       -0.17861
 BRILLOUIN|   183           0.00391        0.18750       -0.46910       -0.33170
 BRILLOUIN|   184           0.00391        0.18750       -0.46910       -0.48480
 BRILLOUIN|   185           0.00391        0.18750        0.54127        0.22964
 BRILLOUIN|   186           0.00391        0.18750        0.54127        0.07655
 BRILLOUIN|   187           0.00391        0.18750        0.54127       -0.07655
 BRILLOUIN|   188           0.00391        0.18750        0.54127       -0.22964
 BRILLOUIN|   189           0.00391        0.18750       -0.61343        0.02552
 BRILLOUIN|   190           0.00391        0.18750       -0.61343       -0.12758
 BRILLOUIN|   191           0.00391        0.18750       -0.61343       -0.28067
 BRILLOUIN|   192           0.00391        0.18750        0.54127        0.38273
 BRILLOUIN|   193           0.00391        0.06250        0.46910        0.33170
 BRILLOUIN|   194           0.00391        0.06250        0.46910        0.17861
 BRILLOUIN|   195           0.00391        0.06250        0.46910        0.02552
 BRILLOUIN|   196           0.00391        0.06250        0.46910       -0.12758
 BRILLOUIN|   197           0.00391        0.06250        0.46910       -0.28067
 BRILLOUIN|   198           0.00391        0.06250        0.46910       -0.43376
 BRILLOUIN|   199           0.00391        0.06250       -0.68560       -0.17861
 BRILLOUIN|   200           0.00391        0.06250        0.46910        0.48480
 BRILLOUIN|   201           0.00391        0.06250        0.32476        0.38273
 BRILLOUIN|   202           0.00391        0.06250        0.32476        0.22964
 BRILLOUIN|   203           0.00391        0.06250        0.32476        0.07655
 BRILLOUIN|   204           0.00391        0.06250        0.32476       -0.07655
 BRILLOUIN|   205           0.00391        0.06250        0.32476       -0.22964
 BRILLOUIN|   206           0.00391        0.06250        0.32476       -0.38273
 BRILLOUIN|   207           0.00391        0.06250        0.32476       -0.53583
 BRILLOUIN|   208           0.00391        0.06250        0.32476        0.53583
 BRILLOUIN|   209           0.00391        0.06250        0.18042        0.43376
 BRILLOUIN|   210           0.00391        0.06250        0.18042        0.28067
 BRILLOUIN|   211           0.00391        0.06250        0.18042        0.12758
 BRILLOUIN|   212           0.00391        0.06250        0.18042       -0.02552
 BRILLOUIN|   213           0.00391        0.06250        0.18042       -0.17861
 BRILLOUIN|   214           0.00391        0.06250        0.18042       -0.33170
 BRILLOUIN|   215           0.00391        0.06250        0.18042       -0.48480
 BRILLOUIN|   216           0.00391        0.06250        0.18042        0.58686
 BRILLOUIN|   217           0.00391        0.06250        0.03608        0.48480
 BRILLOUIN|   218           0.00391        0.06250        0.03608        0.33170
 BRILLOUIN|   219           0.00391        0.06250        0.03608        0.17861
 BRILLOUIN|   220           0.00391        0.06250        0.03608        0.02552
 BRILLOUIN|   221           0.00391        0.06250        0.03608       -0.12758
 BRILLOUIN|   222           0.00391        0.06250        0.03608       -0.28067
 BRILLOUIN|   223           0.00391        0.06250        0.03608       -0.43376
 BRILLOUIN|   224           0.00391        0.06250        0.03608       -0.58686
 BRILLOUIN|   225           0.00391        0.06250       -0.10825        0.53583
 BRILLOUIN|   226           0.00391        0.06250       -0.10825        0.38273
 BRILLOUIN|   227           0.00391        0.06250       -0.10825        0.22964
 BRILLOUIN|   228           0.00391        0.06250       -0.10825        0.07655
 BRILLOUIN|   229           0.00391        0.06250       -0.10825       -0.07655
 BRILLOUIN|   230           0.00391        0.06250       -0.10825       -0.22964
 BRILLOUIN|   231           0.00391        0.06250       -0.10825       -0.38273
 BRILLOUIN|   232           0.00391        0.06250       -0.10825       -0.53583
 BRILLOUIN|   233           0.00391        0.06250       -0.25259        0.58686
 BRILLOUIN|   234           0.00391        0.06250       -0.25259        0.43376
 BRILLOUIN|   235           0.00391        0.06250       -0.25259        0.28067
 BRILLOUIN|   236           0.00391        0.06250       -0.25259        0.12758
 BRILLOUIN|   237           0.00391        0.06250       -0.25259       -0.02552
 BRILLOUIN|   238           0.00391        0.06250       -0.25259       -0.17861
 BRILLOUIN|   239           0.00391        0.06250       -0.25259       -0.33170
 BRILLOUIN|   240           0.00391        0.06250       -0.25259       -0.48480
 BRILLOUIN|   241           0.00391        0.06250       -0.39693       -0.58686
 BRILLOUIN|   242           0.00391        0.06250       -0.39693        0.48480
 BRILLOUIN|   243           0.00391        0.06250       -0.39693        0.33170
 BRILLOUIN|   244           0.00391        0.06250       -0.39693        0.17861
 BRILLOUIN|   245           0.00391        0.06250       -0.39693        0.02552
 BRILLOUIN|   246           0.00391        0.06250       -0.39693       -0.12758
 BRILLOUIN|   247           0.00391        0.06250       -0.39693       -0.28067
 BRILLOUIN|   248           0.00391        0.06250       -0.39693       -0.43376
 BRILLOUIN|   249           0.00391        0.06250        0.61343        0.28067
 BRILLOUIN|   250           0.00391        0.06250        0.61343        0.12758
 BRILLOUIN|   251           0.00391        0.06250        0.61343       -0.02552
 BRILLOUIN|   252           0.00391        0.06250       -0.54127        0.22964
 BRILLOUIN|   253           0.00391        0.06250       -0.54127        0.07655
 BRILLOUIN|   254           0.00391        0.06250       -0.54127       -0.07655
 BRILLOUIN|   255           0.00391        0.06250       -0.54127       -0.22964
 BRILLOUIN|   256           0.00391        0.06250       -0.54127       -0.38273
 *******************************************************************************

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 **                                                ... make the atoms dance   **
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 **            Copyright (C) by CP2K developers group (2000 - 2016)           **
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 *** WARNING in qs_environment.F:1052 :: More added MOs requested than ***
 *** available. The full set of unoccupied MOs will be used.           ***


 DFT| Spin restricted Kohn-Sham (RKS) calculation                            RKS
 DFT| Multiplicity                                                             1
 DFT| Number of spin states                                                    1
 DFT| Charge                                                                   0
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                                  NONE
 DFT| XC derivatives                                                          PW
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| PBE:
 FUNCTIONAL| PBEsol, J.P. Perdew et al., Phys. Rev. Letter, vol 100,n 13, p. 136
 FUNCTIONAL| 406, (2008) {spin unpolarized}                                     
 vdW POTENTIAL|                                                   Pair Potential
 vdW POTENTIAL|          DFT-D3 (Version 3.1)
 vdW POTENTIAL|          Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
 vdW POTENTIAL|          Zero Damping
 vdW POTENTIAL|          Cutoff Radius [Bohr]:                             22.68
 vdW POTENTIAL|          s6 Scaling Factor:                               1.0000
 vdW POTENTIAL|          sr6 Scaling Factor:                              1.3450
 vdW POTENTIAL|          s8 Scaling Factor:                               0.6120
 vdW POTENTIAL|          Cutoff for CN calculation:                   0.1000E-05

 QS| Method:                                                                GAPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    5
 QS| Density cutoff [a.u.]:                                                325.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               325.0
 QS|                           2) grid level                               108.3
 QS|                           3) grid level                                36.1
 QS|                           4) grid level                                12.0
 QS|                           5) grid level                                 4.0
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        25.0
 QS| Consistent realspace mapping and integration 
 QS| Interaction thresholds: eps_pgf_orb:                                1.0E-07
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-16
 QS|                         eps_rho_gspace:                             1.0E-14
 QS|                         eps_rho_rspace:                             1.0E-14
 QS|                         eps_gvg_rspace:                             1.0E-07
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   1.0E-09
 QS| GAPW|                   eps_fit:                                    1.0E-04
 QS| GAPW|                   eps_iso:                                    1.0E-12
 QS| GAPW|                   eps_svd:                                    1.0E-08
 QS| GAPW|                   eps_cpc:                                    1.0E-14
 QS| GAPW|   atom-r-grid: quadrature:                 GC_LOG                        
 QS| GAPW|      atom-s-grid:  max l :                                          4
 QS| GAPW|      max_l_rho0 :                                                   2


 ATOMIC KIND INFORMATION

  1. Atomic kind: NA                                    Number of atoms:       2

     Orbital Basis Set                                     DZVP-MOLOPT-SR-GTH-q9

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                7
       Number of Cartesian basis functions:                                    9
       Number of spherical basis functions:                                    9
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               23.518801       0.288931
                                                        11.135656       0.787174
                                                         4.647814      -0.190850
                                                         1.866708      -0.573823
                                                         0.734684      -0.276866
                                                         0.275673      -0.024211
                                                         0.049895      -0.000019

                          1       2    3s               23.518801       0.039212
                                                        11.135656       0.138585
                                                         4.647814      -0.048916
                                                         1.866708      -0.102378
                                                         0.734684      -0.139633
                                                         0.275673       0.012767
                                                         0.049895       0.077569

                          1       3    4s               23.518801       0.303698
                                                        11.135656      -0.548845
                                                         4.647814       0.534441
                                                         1.866708      -0.220920
                                                         0.734684       0.980584
                                                         0.275673      -0.653367
                                                         0.049895       0.063703

                          1       4    3px              23.518801      -2.919466
                                                        11.135656      -2.855941
                                                         4.647814      -2.579491
                                                         1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067
                          1       4    3py              23.518801      -2.919466
                                                        11.135656      -2.855941
                                                         4.647814      -2.579491
                                                         1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067
                          1       4    3pz              23.518801      -2.919466
                                                        11.135656      -2.855941
                                                         4.647814      -2.579491
                                                         1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067

                          1       5    4px              23.518801      -0.381914
                                                        11.135656      -0.488169
                                                         4.647814      -0.407378
                                                         1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563
                          1       5    4py              23.518801      -0.381914
                                                        11.135656      -0.488169
                                                         4.647814      -0.407378
                                                         1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563
                          1       5    4pz              23.518801      -0.381914
                                                        11.135656      -0.488169
                                                         4.647814      -0.407378
                                                         1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563

     The atoms of this atomic kind are PAW atoms (GAPW):
       Hard Gaussian function radius:                                      1.512
       Rho0 radius:                                                        1.512
       Maximum GTO radius used for PAW projector construction:            24.566

     GAPW Soft Basis Set                              DZVP-MOLOPT-SR-GTH-q9_soft

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                4
       Number of Cartesian basis functions:                                    9
       Number of spherical basis functions:                                    9
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                1.866708      -0.573823
                                                         0.734684      -0.276866
                                                         0.275673      -0.024211
                                                         0.049895      -0.000019

                          1       2    3s                1.866708      -0.102378
                                                         0.734684      -0.139633
                                                         0.275673       0.012767
                                                         0.049895       0.077569

                          1       3    4s                1.866708      -0.220920
                                                         0.734684       0.980584
                                                         0.275673      -0.653367
                                                         0.049895       0.063703

                          1       4    3px               1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067
                          1       4    3py               1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067
                          1       4    3pz               1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067

                          1       5    4px               1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563
                          1       5    4py               1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563
                          1       5    4pz               1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563

     Potential information for                                        GTH-PBE-q9

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               8.937631
       Electronic configuration (s p d ...):                               3   6

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.236523    0.295105   -0.913885

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.143560   34.601492
                   1    0.129932  -14.277462

  2. Atomic kind: S                                     Number of atoms:       1

     Orbital Basis Set                                        TZVP-MOLOPT-GTH-q6

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               7
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   18
       Number of spherical basis functions:                                   17
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                3.817591       0.157264
                                                         2.362752      -0.510082
                                                         0.861004      -0.067545
                                                         0.417525       0.341507
                                                         0.181514       0.065073
                                                         0.070571       0.000166

                          1       2    3s                3.817591      -0.204385
                                                         2.362752       0.558740
                                                         0.861004       0.301625
                                                         0.417525      -0.627222
                                                         0.181514       0.190853
                                                         0.070571       0.080605

                          1       3    4s                3.817591      -1.028748
                                                         2.362752       1.936036
                                                         0.861004       0.140522
                                                         0.417525      -0.138514
                                                         0.181514       0.081374
                                                         0.070571      -0.058475

                          1       4    3px               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588
                          1       4    3py               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588
                          1       4    3pz               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588

                          1       5    4px               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489
                          1       5    4py               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489
                          1       5    4pz               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489

                          1       6    5px               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715
                          1       6    5py               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715
                          1       6    5pz               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715

                          1       7    4dx2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330
                          1       7    4dxy              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dxz              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dy2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330
                          1       7    4dyz              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dz2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330

     The atoms of this atomic kind are PAW atoms (GAPW):
       Hard Gaussian function radius:                                      1.512
       Rho0 radius:                                                        1.512
       Maximum GTO radius used for PAW projector construction:            24.566

     GAPW Soft Basis Set                                 TZVP-MOLOPT-GTH-q6_soft

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               7
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   18
       Number of spherical basis functions:                                   17
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                3.817591       0.157264
                                                         2.362752      -0.510082
                                                         0.861004      -0.067545
                                                         0.417525       0.341507
                                                         0.181514       0.065073
                                                         0.070571       0.000166

                          1       2    3s                3.817591      -0.204385
                                                         2.362752       0.558740
                                                         0.861004       0.301625
                                                         0.417525      -0.627222
                                                         0.181514       0.190853
                                                         0.070571       0.080605

                          1       3    4s                3.817591      -1.028748
                                                         2.362752       1.936036
                                                         0.861004       0.140522
                                                         0.417525      -0.138514
                                                         0.181514       0.081374
                                                         0.070571      -0.058475

                          1       4    3px               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588
                          1       4    3py               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588
                          1       4    3pz               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588

                          1       5    4px               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489
                          1       5    4py               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489
                          1       5    4pz               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489

                          1       6    5px               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715
                          1       6    5py               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715
                          1       6    5pz               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715

                          1       7    4dx2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330
                          1       7    4dxy              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dxz              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dy2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330
                          1       7    4dyz              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dz2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330

     Potential information for                                        GTH-PBE-q6

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               2.834467
       Electronic configuration (s p d ...):                               2   4

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.420000   -5.986260

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.364820   13.143544   -4.241830
                                   -4.241830    5.476180
                   1    0.409480    3.700891


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   2
                             - Atoms:                                          3
                             - Shell sets:                                     3
                             - Shells:                                        17
                             - Primitive Cartesian functions:                 20
                             - Cartesian basis functions:                     36
                             - Spherical basis functions:                     35

  Maximum angular momentum of- Orbital basis functions:                        2
                             - Local part of the GTH pseudopotential:          2
                             - Non-local part of the GTH pseudopotential:      2


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 Na  11    2.323000    1.341000    0.948000      9.00      22.9898
       2     1 Na  11    6.970000    4.024000    2.845000      9.00      22.9898
       3     2 S   16    0.000000    0.000000    0.000000      6.00      32.0650




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                              30
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        5.00E-06
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        added MOs                                        23    0
                        --------------------------------------------------------
                        Mixing method:                            BROYDEN_MIXING
                                                charge density mixing in g-space
                        --------------------------------------------------------
                        Smear method:                                FERMI_DIRAC
                        Electronic temperature [K]:                        300.0
                        Electronic temperature [a.u.]:                  9.50E-04
                        Accuracy threshold:                             1.00E-10
                        --------------------------------------------------------
                        No outer SCF

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    325.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.1282E-02     Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5832.0        5832        5832
 PW_GRID|   G-Rays                                  81.0          81          81
 PW_GRID|   Real Space Points                     5832.0       10368        5184

 PW_GRID| Information for grid number                                          2
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    108.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -21      20                Points:          42
 PW_GRID|   Bounds   2            -21      20                Points:          42
 PW_GRID|   Bounds   3            -21      20                Points:          42
 PW_GRID| Volume element (a.u.^3)  0.6461E-02     Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1157.6        1176        1134
 PW_GRID|   G-Rays                                  27.6          28          27
 PW_GRID|   Real Space Points                     1157.6        1512        1050

 PW_GRID| Information for grid number                                          3
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     36.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.3463E-01     Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              216.0         240         192
 PW_GRID|   G-Rays                                   9.0          10           8
 PW_GRID|   Real Space Points                      216.0         216         216

 PW_GRID| Information for grid number                                          4
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     12.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       6                Points:          14
 PW_GRID|   Bounds   2             -7       6                Points:          14
 PW_GRID|   Bounds   3             -7       6                Points:          14
 PW_GRID| Volume element (a.u.^3)  0.1744         Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               42.9          56          28
 PW_GRID|   G-Rays                                   3.1           4           2
 PW_GRID|   Real Space Points                       42.9          56          14

 PW_GRID| Information for grid number                                          5
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      4.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -3       3                Points:           7
 PW_GRID|   Bounds   2             -3       3                Points:           7
 PW_GRID|   Bounds   3             -3       3                Points:           7
 PW_GRID| Volume element (a.u.^3)   1.396         Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                5.4          14           0
 PW_GRID|   G-Rays                                   0.8           2           0
 PW_GRID|   Real Space Points                        5.4           7           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -21      20                Points:          42
 RS_GRID|   Bounds   2            -21      20                Points:          42
 RS_GRID|   Bounds   3            -21      20                Points:          42
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1             -7       6                Points:          14
 RS_GRID|   Bounds   2             -7       6                Points:          14
 RS_GRID|   Bounds   3             -7       6                Points:          14
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          5
 RS_GRID|   Bounds   1             -3       3                Points:           7
 RS_GRID|   Bounds   2             -3       3                Points:           7
 RS_GRID|   Bounds   3             -3       3                Points:           7
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE PARTICLES (ROWS)
              Process row      Number of particles         Number of matrix rows
                        0                        1                            -1
                        1                        1                            -1
                        2                        0                            -1
                        3                        1                            -1
                        4                        0                            -1
                        5                        0                            -1
                        6                        0                            -1
                        7                        0                            -1
                      Sum                        3                            -1

 DISTRIBUTION OF THE PARTICLES (COLUMNS)
              Process col      Number of particles      Number of matrix columns
                        0                        1                            -1
                        1                        1                            -1
                        2                        0                            -1
                        3                        1                            -1
                        4                        0                            -1
                        5                        0                            -1
                        6                        0                            -1
                        7                        0                            -1
                      Sum                        3                            -1
 
 KPOINTS| Number of kpoint groups                                              1
 KPOINTS| Size of each kpoint group                                           64
 KPOINTS| Number of kpoints per group                                        256

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 CELL| Volume [angstrom^3]:                                               70.934
 CELL| Vector a [angstrom]:       4.646     0.000     0.000    |a| =       4.646
 CELL| Vector b [angstrom]:       2.323     4.024     0.000    |b| =       4.646
 CELL| Vector c [angstrom]:       2.323     1.341     3.794    |c| =       4.646
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                     TRICLINIC
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         815744          cutoff [a.u.]          325.00
 count for grid        2:         557760          cutoff [a.u.]          108.33
 count for grid        3:         354560          cutoff [a.u.]           36.11
 count for grid        4:         164800          cutoff [a.u.]           12.04
 count for grid        5:          53760          cutoff [a.u.]            4.01
 total gridlevel count  :        1946624

 PW_GRID| Information for grid number                                          6
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    325.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.1282E-02     Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5832.0        5832        5832
 PW_GRID|   G-Rays                                  81.0          81          81
 PW_GRID|   Real Space Points                     5832.0       10368        5184

 PW_GRID| Information for grid number                                          7
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    108.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -21      20                Points:          42
 PW_GRID|   Bounds   2            -21      20                Points:          42
 PW_GRID|   Bounds   3            -21      20                Points:          42
 PW_GRID| Volume element (a.u.^3)  0.6461E-02     Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1157.6        1176        1134
 PW_GRID|   G-Rays                                  27.6          28          27
 PW_GRID|   Real Space Points                     1157.6        1512        1050

 PW_GRID| Information for grid number                                          8
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     36.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.3463E-01     Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              216.0         240         192
 PW_GRID|   G-Rays                                   9.0          10           8
 PW_GRID|   Real Space Points                      216.0         216         216

 PW_GRID| Information for grid number                                          9
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     12.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       6                Points:          14
 PW_GRID|   Bounds   2             -7       6                Points:          14
 PW_GRID|   Bounds   3             -7       6                Points:          14
 PW_GRID| Volume element (a.u.^3)  0.1744         Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               42.9          56          28
 PW_GRID|   G-Rays                                   3.1           4           2
 PW_GRID|   Real Space Points                       42.9          56          14

 PW_GRID| Information for grid number                                         10
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      4.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -3       3                Points:           7
 PW_GRID|   Bounds   2             -3       3                Points:           7
 PW_GRID|   Bounds   3             -3       3                Points:           7
 PW_GRID| Volume element (a.u.^3)   1.396         Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                5.4          14           0
 PW_GRID|   G-Rays                                   0.8           2           0
 PW_GRID|   Real Space Points                        5.4           7           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          6
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          7
 RS_GRID|   Bounds   1            -21      20                Points:          42
 RS_GRID|   Bounds   2            -21      20                Points:          42
 RS_GRID|   Bounds   3            -21      20                Points:          42
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          8
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          9
 RS_GRID|   Bounds   1             -7       6                Points:          14
 RS_GRID|   Bounds   2             -7       6                Points:          14
 RS_GRID|   Bounds   3             -7       6                Points:          14
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         10
 RS_GRID|   Bounds   1             -3       3                Points:           7
 RS_GRID|   Bounds   2             -3       3                Points:           7
 RS_GRID|   Bounds   3             -3       3                Points:           7
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1981
              Total number of matrix elements:                            252189
              Average number of particle pairs:                               31
              Maximum number of particle pairs:                              381
              Average number of matrix element:                             3941
              Maximum number of matrix elements:                           65025


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                35

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: NA

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426095
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451425
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0489473214        4.9510526786
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.9728757199      -22.0218230413
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000000000
  Total charge density (r-space):               0.0000000000
  Total Rho_soft + Rho0_soft (g-space):        -0.0000001790

     1 NoMix/Diag. 0.20E+00   16.2     0.97249497      -104.5778074555 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0481277739        4.9518722261
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.6184520219      -21.6633018221
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032779737
  Total charge density (r-space):              -0.0032779737
  Total Rho_soft + Rho0_soft (g-space):        -0.0032781526

     2 Broy./Diag. 0.20E+00   16.8     0.06803748      -104.0647580274  5.13E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0444256520        4.9555743480
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.8620557726      -21.9035182873
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0029631373
  Total charge density (r-space):              -0.0029631373
  Total Rho_soft + Rho0_soft (g-space):        -0.0029633162

     3 Broy./Diag. 0.20E+00   16.7     0.12201830      -104.3535696499 -2.89E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0320268839        4.9679731161
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3308774612      -22.3596216732
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032826719
  Total charge density (r-space):              -0.0032826719
  Total Rho_soft + Rho0_soft (g-space):        -0.0032828507

     4 Broy./Diag. 0.20E+00   16.7     0.03012492      -104.5519669646 -1.98E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0281229027        4.9718770973
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.2610515385      -22.2913046710
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9978697701
  Total charge density (r-space):               0.0021302299
  Total Rho_soft + Rho0_soft (g-space):         0.0021300511

     5 Broy./Diag. 0.20E+00   16.7     0.01191843      -104.4560716394  9.59E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275472810        4.9724527190
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3246451436      -22.3511093861
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0010830385
  Total charge density (r-space):              -0.0010830385
  Total Rho_soft + Rho0_soft (g-space):        -0.0010832172

     6 Broy./Diag. 0.20E+00   16.7     0.00287553      -104.4964962134 -4.04E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271893202        4.9728106798
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3216111554      -22.3496168415
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9991836341
  Total charge density (r-space):               0.0008163659
  Total Rho_soft + Rho0_soft (g-space):         0.0008161871

     7 Broy./Diag. 0.20E+00   16.8     0.00104900      -104.5010880039 -4.59E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271200167        4.9728799833
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3264763663      -22.3539517260
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9996446570
  Total charge density (r-space):               0.0003553430
  Total Rho_soft + Rho0_soft (g-space):         0.0003551642

     8 Broy./Diag. 0.20E+00   16.8     0.00066256      -104.5022381043 -1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275169971        4.9724830029
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3250318468      -22.3527232815
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9998255624
  Total charge density (r-space):               0.0001744376
  Total Rho_soft + Rho0_soft (g-space):         0.0001742588

     9 Broy./Diag. 0.20E+00   16.8     0.00021507      -104.5010863243  1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276430416        4.9723569584
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3257322997      -22.3533258245
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000495168
  Total charge density (r-space):              -0.0000495168
  Total Rho_soft + Rho0_soft (g-space):        -0.0000496956

    10 Broy./Diag. 0.20E+00   16.7     0.00007478      -104.5014326334 -3.46E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276419517        4.9723580483
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3256301194      -22.3532635263
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000085448
  Total charge density (r-space):              -0.0000085448
  Total Rho_soft + Rho0_soft (g-space):        -0.0000087236

    11 Broy./Diag. 0.20E+00   16.7     0.00002791      -104.5014323630  2.70E-07

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276342346        4.9723657654
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3256447698      -22.3532632838
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000157206
  Total charge density (r-space):              -0.0000157206
  Total Rho_soft + Rho0_soft (g-space):        -0.0000158994

    12 Broy./Diag. 0.20E+00   16.7     0.00001171      -104.5014234403  8.92E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276245282        4.9723754718
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3256245597      -22.3532494052
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999996827
  Total charge density (r-space):               0.0000003173
  Total Rho_soft + Rho0_soft (g-space):         0.0000001385

    13 Broy./Diag. 0.20E+00   16.7     0.00000278      -104.5014210956  2.34E-06

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -19.0276245282        4.9723754718
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3256245597      -22.3532494052
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999996827
  Total charge density (r-space):               0.0000003173
  Total Rho_soft + Rho0_soft (g-space):         0.0000001385

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     64.97212712849380
  Hartree energy:                                              48.90248204530232
  Exchange-correlation energy:                                 -9.90109465756331
  Dispersion energy:                                           -0.01639840169365

  GAPW| Exc from hard and soft atomic rho1:                    -6.36739976658565
  GAPW| local Eh = 1 center integrals:                         15.30139652590626
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.08092150716028

  Total energy:                                              -104.50142109561094

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.314990                              0.685010
       2     Na       1          8.314999                              0.685001
       3     S        2          7.370011                             -1.370011
 # Total charge                             24.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.523                        -0.523
      2       Na     1       9.000          9.523                        -0.523
      3       S      2       6.000          4.954                         1.046

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276230897        4.9723769103
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3256277154      -22.3532510338
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999997712
  Total charge density (r-space):               0.0000002288
  Total Rho_soft + Rho0_soft (g-space):         0.0000000500


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.501423951628837


 STRESS TENSOR [GPa]

            X               Y               Z
  X       0.08879048      0.21234392      0.07924788
  Y       0.21234392     -0.11044778      0.09738715
  Z       0.07924788      0.09738715     -0.13602772

  1/3 Trace(stress tensor):  -5.25616734E-02

  Det(stress tensor)      :   1.05966151E-02


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -0.26171402     -0.15581908      0.25984809

         -0.41534268     -0.44166449      0.79525023
          0.82699400      0.18081327      0.53234151
         -0.37890814      0.87877132      0.29015442

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5014239516
  Internal Pressure [bar]    =      -525.6167339927
  Used time                  =              224.303
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

 CELL| Volume [angstrom^3]:                                               70.906
 CELL| Vector a [angstrom]:       4.646     0.000     0.000    |a| =       4.646
 CELL| Vector b [angstrom]:       2.323     4.024     0.000    |b| =       4.646
 CELL| Vector c [angstrom]:       2.323     1.341     3.793    |c| =       4.646
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                     TRICLINIC
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         815758          cutoff [a.u.]          325.00
 count for grid        2:         559173          cutoff [a.u.]          108.33
 count for grid        3:         356269          cutoff [a.u.]           36.11
 count for grid        4:         166857          cutoff [a.u.]           12.04
 count for grid        5:          55741          cutoff [a.u.]            4.01
 total gridlevel count  :        1953798

 PW_GRID| Information for grid number                                         39
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    325.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.1282E-02     Volume (a.u.^3)       478.4958
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5832.0        5832        5832
 PW_GRID|   G-Rays                                  81.0          81          81
 PW_GRID|   Real Space Points                     5832.0       10368        5184

 PW_GRID| Information for grid number                                         40
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    108.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -21      20                Points:          42
 PW_GRID|   Bounds   2            -21      20                Points:          42
 PW_GRID|   Bounds   3            -21      20                Points:          42
 PW_GRID| Volume element (a.u.^3)  0.6458E-02     Volume (a.u.^3)       478.4958
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1157.6        1176        1134
 PW_GRID|   G-Rays                                  27.6          28          27
 PW_GRID|   Real Space Points                     1157.6        1512        1050

 PW_GRID| Information for grid number                                         41
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     36.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.3461E-01     Volume (a.u.^3)       478.4958
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              216.0         240         192
 PW_GRID|   G-Rays                                   9.0          10           8
 PW_GRID|   Real Space Points                      216.0         216         216

 PW_GRID| Information for grid number                                         42
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     12.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       6                Points:          14
 PW_GRID|   Bounds   2             -7       6                Points:          14
 PW_GRID|   Bounds   3             -7       6                Points:          14
 PW_GRID| Volume element (a.u.^3)  0.1744         Volume (a.u.^3)       478.4958
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               42.9          56          28
 PW_GRID|   G-Rays                                   3.1           4           2
 PW_GRID|   Real Space Points                       42.9          56          14

 PW_GRID| Information for grid number                                         43
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      4.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -3       3                Points:           7
 PW_GRID|   Bounds   2             -3       3                Points:           7
 PW_GRID|   Bounds   3             -3       3                Points:           7
 PW_GRID| Volume element (a.u.^3)   1.395         Volume (a.u.^3)       478.4958
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                5.4          14           0
 PW_GRID|   G-Rays                                   0.8           2           0
 PW_GRID|   Real Space Points                        5.4           7           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         39
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         40
 RS_GRID|   Bounds   1            -21      20                Points:          42
 RS_GRID|   Bounds   2            -21      20                Points:          42
 RS_GRID|   Bounds   3            -21      20                Points:          42
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         41
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         42
 RS_GRID|   Bounds   1             -7       6                Points:          14
 RS_GRID|   Bounds   2             -7       6                Points:          14
 RS_GRID|   Bounds   3             -7       6                Points:          14
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         43
 RS_GRID|   Bounds   1             -3       3                Points:           7
 RS_GRID|   Bounds   2             -3       3                Points:           7
 RS_GRID|   Bounds   3             -3       3                Points:           7
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1981
              Total number of matrix elements:                            252189
              Average number of particle pairs:                               31
              Maximum number of particle pairs:                              381
              Average number of matrix element:                             3941
              Maximum number of matrix elements:                           65025


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                35

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: NA

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426095
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451425
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0489473214        4.9510526786
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.9756384298      -22.0245857513
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000000000
  Total charge density (r-space):               0.0000000000
  Total Rho_soft + Rho0_soft (g-space):        -0.0000001821

     1 Broy./Diag. 0.20E+00   16.1     0.97243414      -104.5780774228 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0481285747        4.9518714253
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.6214437102      -21.6662975147
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032747702
  Total charge density (r-space):              -0.0032747702
  Total Rho_soft + Rho0_soft (g-space):        -0.0032749523

     2 Broy./Diag. 0.20E+00   16.9     0.06802009      -104.0648452548  5.13E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0444260128        4.9555739872
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.8652092041      -21.9066723567
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0029628602
  Total charge density (r-space):              -0.0029628602
  Total Rho_soft + Rho0_soft (g-space):        -0.0029630423

     3 Broy./Diag. 0.20E+00   16.9     0.12199659      -104.3535962252 -2.89E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0320245692        4.9679754308
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3343785469      -22.3631202620
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032828540
  Total charge density (r-space):              -0.0032828540
  Total Rho_soft + Rho0_soft (g-space):        -0.0032830360

     4 Broy./Diag. 0.20E+00   16.9     0.03010815      -104.5519614107 -1.98E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0281211473        4.9718788527
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.2645519230      -22.2948039965
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9978690738
  Total charge density (r-space):               0.0021309262
  Total Rho_soft + Rho0_soft (g-space):         0.0021307442

     5 Broy./Diag. 0.20E+00   16.9     0.01190269      -104.4561327682  9.58E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275457343        4.9724542657
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3281370818      -22.3546008001
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0010820160
  Total charge density (r-space):              -0.0010820160
  Total Rho_soft + Rho0_soft (g-space):        -0.0010821980

     6 Broy./Diag. 0.20E+00   16.9     0.00287530      -104.4965072322 -4.04E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271885906        4.9728114094
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3251018349      -22.3531069334
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9991834921
  Total charge density (r-space):               0.0008165079
  Total Rho_soft + Rho0_soft (g-space):         0.0008163259

     7 Broy./Diag. 0.20E+00   16.9     0.00104854      -104.5010974307 -4.59E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271194837        4.9728805163
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3299700078      -22.3574446763
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9996448152
  Total charge density (r-space):               0.0003551848
  Total Rho_soft + Rho0_soft (g-space):         0.0003550029

     8 Broy./Diag. 0.20E+00   16.9     0.00066226      -104.5022475244 -1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275163864        4.9724836136
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3285236582      -22.3562145162
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9998255284
  Total charge density (r-space):               0.0001744716
  Total Rho_soft + Rho0_soft (g-space):         0.0001742896

     9 Broy./Diag. 0.20E+00   16.9     0.00021498      -104.5010960779  1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276422923        4.9723577077
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3292241942      -22.3568170883
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000493982
  Total charge density (r-space):              -0.0000493982
  Total Rho_soft + Rho0_soft (g-space):        -0.0000495802

    10 Broy./Diag. 0.20E+00   16.9     0.00007482      -104.5014420083 -3.46E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276412256        4.9723587744
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3291220527      -22.3567548482
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000084302
  Total charge density (r-space):              -0.0000084302
  Total Rho_soft + Rho0_soft (g-space):        -0.0000086121

    11 Broy./Diag. 0.20E+00   16.9     0.00002793      -104.5014418100  1.98E-07

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276334193        4.9723665807
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3291367224      -22.3567546148
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000155269
  Total charge density (r-space):              -0.0000155269
  Total Rho_soft + Rho0_soft (g-space):        -0.0000157089

    12 Broy./Diag. 0.20E+00   16.9     0.00001174      -104.5014328849  8.93E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276238374        4.9723761626
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3291163394      -22.3567405771
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999995997
  Total charge density (r-space):               0.0000004003
  Total Rho_soft + Rho0_soft (g-space):         0.0000002184

    13 Broy./Diag. 0.20E+00   16.9     0.00000280      -104.5014304190  2.47E-06

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -19.0276238374        4.9723761626
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3291163394      -22.3567405771
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999995997
  Total charge density (r-space):               0.0000004003
  Total Rho_soft + Rho0_soft (g-space):         0.0000002184

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     64.97250365260655
  Hartree energy:                                              48.90223958025550
  Exchange-correlation energy:                                 -9.90122443426875
  Dispersion energy:                                           -0.01640485588644

  GAPW| Exc from hard and soft atomic rho1:                    -6.36740371785059
  GAPW| local Eh = 1 center integrals:                         15.30139332562144
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.08104574830809

  Total energy:                                              -104.50143041899301

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.314969                              0.685031
       2     Na       1          8.314975                              0.685025
       3     S        2          7.370056                             -1.370056
 # Total charge                             24.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.523                        -0.523
      2       Na     1       9.000          9.523                        -0.523
      3       S      2       6.000          4.954                         1.046

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276224682        4.9723775318
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3291196932      -22.3567423904
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999997711
  Total charge density (r-space):               0.0000002289
  Total Rho_soft + Rho0_soft (g-space):         0.0000000470


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.501433373816653


 STRESS TENSOR [GPa]

            X               Y               Z
  X       0.10862211      0.21874689      0.08405709
  Y       0.21874689     -0.10444738      0.10176628
  Z       0.08405709      0.10176628     -0.13054118

  1/3 Trace(stress tensor):  -4.21221513E-02

  Det(stress tensor)      :   1.10829010E-02


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -0.25908488     -0.15085186      0.28357028

         -0.40263013     -0.44745381      0.79854497
          0.82732398      0.19541460      0.52663856
         -0.39169377      0.87269595      0.29150946

 --------  Informations at step =     1 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5014333738
  Internal Pressure [bar]    =      -421.2215128048
  Real energy change         =        -0.0000094222
  Predicted change in energy =        -0.0000013111
  Scaling factor             =         0.0000000000
  Step size                  =         0.0023964384
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              226.088

  Convergence check :
  Max. step size             =         0.0023964384
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0013221817
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0001658429
  Conv. limit for gradients  =         0.0004500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000941429
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =      -521.2215128048
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      2
 --------------------------

 CELL| Volume [angstrom^3]:                                               70.824
 CELL| Vector a [angstrom]:       4.644     0.000     0.000    |a| =       4.644
 CELL| Vector b [angstrom]:       2.322     4.022     0.000    |b| =       4.645
 CELL| Vector c [angstrom]:       2.322     1.341     3.792    |c| =       4.644
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                     TRICLINIC
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         815758          cutoff [a.u.]          325.00
 count for grid        2:         559173          cutoff [a.u.]          108.33
 count for grid        3:         356269          cutoff [a.u.]           36.11
 count for grid        4:         166857          cutoff [a.u.]           12.04
 count for grid        5:          55741          cutoff [a.u.]            4.01
 total gridlevel count  :        1953798

 PW_GRID| Information for grid number                                         72
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    325.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.1281E-02     Volume (a.u.^3)       477.9451
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5832.0        5832        5832
 PW_GRID|   G-Rays                                  81.0          81          81
 PW_GRID|   Real Space Points                     5832.0       10368        5184

 PW_GRID| Information for grid number                                         73
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    108.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -21      20                Points:          42
 PW_GRID|   Bounds   2            -21      20                Points:          42
 PW_GRID|   Bounds   3            -21      20                Points:          42
 PW_GRID| Volume element (a.u.^3)  0.6451E-02     Volume (a.u.^3)       477.9451
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1157.6        1176        1134
 PW_GRID|   G-Rays                                  27.6          28          27
 PW_GRID|   Real Space Points                     1157.6        1512        1050

 PW_GRID| Information for grid number                                         74
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     36.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.3457E-01     Volume (a.u.^3)       477.9451
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              216.0         240         192
 PW_GRID|   G-Rays                                   9.0          10           8
 PW_GRID|   Real Space Points                      216.0         216         216

 PW_GRID| Information for grid number                                         75
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     12.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       6                Points:          14
 PW_GRID|   Bounds   2             -7       6                Points:          14
 PW_GRID|   Bounds   3             -7       6                Points:          14
 PW_GRID| Volume element (a.u.^3)  0.1742         Volume (a.u.^3)       477.9451
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               42.9          56          28
 PW_GRID|   G-Rays                                   3.1           4           2
 PW_GRID|   Real Space Points                       42.9          56          14

 PW_GRID| Information for grid number                                         76
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      4.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -3       3                Points:           7
 PW_GRID|   Bounds   2             -3       3                Points:           7
 PW_GRID|   Bounds   3             -3       3                Points:           7
 PW_GRID| Volume element (a.u.^3)   1.393         Volume (a.u.^3)       477.9451
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                5.4          14           0
 PW_GRID|   G-Rays                                   0.8           2           0
 PW_GRID|   Real Space Points                        5.4           7           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         72
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         73
 RS_GRID|   Bounds   1            -21      20                Points:          42
 RS_GRID|   Bounds   2            -21      20                Points:          42
 RS_GRID|   Bounds   3            -21      20                Points:          42
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         74
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         75
 RS_GRID|   Bounds   1             -7       6                Points:          14
 RS_GRID|   Bounds   2             -7       6                Points:          14
 RS_GRID|   Bounds   3             -7       6                Points:          14
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         76
 RS_GRID|   Bounds   1             -3       3                Points:           7
 RS_GRID|   Bounds   2             -3       3                Points:           7
 RS_GRID|   Bounds   3             -3       3                Points:           7
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1981
              Total number of matrix elements:                            252189
              Average number of particle pairs:                               31
              Maximum number of particle pairs:                              381
              Average number of matrix element:                             3941
              Maximum number of matrix elements:                           65025


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                35

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: NA

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426094
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451424
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0489473214        4.9510526786
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.9837467663      -22.0326940877
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000000000
  Total charge density (r-space):               0.0000000000
  Total Rho_soft + Rho0_soft (g-space):        -0.0000001842

     1 Broy./Diag. 0.20E+00   16.2     0.97225738      -104.5788658610 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0481308915        4.9518691085
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.6302341923      -21.6750995816
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032655023
  Total charge density (r-space):              -0.0032655023
  Total Rho_soft + Rho0_soft (g-space):        -0.0032656865

     2 Broy./Diag. 0.20E+00   17.0     0.06796994      -104.0650785330  5.14E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0444270217        4.9555729783
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.8744754657      -21.9159404101
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0029620774
  Total charge density (r-space):              -0.0029620774
  Total Rho_soft + Rho0_soft (g-space):        -0.0029622615

     3 Broy./Diag. 0.20E+00   17.0     0.12193549      -104.3536618072 -2.89E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0320180551        4.9679819449
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3446673268      -22.3734019093
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032834726
  Total charge density (r-space):              -0.0032834726
  Total Rho_soft + Rho0_soft (g-space):        -0.0032836567

     4 Broy./Diag. 0.20E+00   17.0     0.03005882      -104.5519408179 -1.98E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0281162217        4.9718837783
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.2748363965      -22.3050857731
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9978668451
  Total charge density (r-space):               0.0021331549
  Total Rho_soft + Rho0_soft (g-space):         0.0021329708

     5 Broy./Diag. 0.20E+00   17.0     0.01185780      -104.4563049916  9.56E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275415151        4.9724584849
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3383999652      -22.3648624554
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0010790249
  Total charge density (r-space):              -0.0010790249
  Total Rho_soft + Rho0_soft (g-space):        -0.0010792089

     6 Broy./Diag. 0.20E+00   17.0     0.00287517      -104.4965348899 -4.02E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271868686        4.9728131314
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3353608157      -22.3633645305
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9991831539
  Total charge density (r-space):               0.0008168461
  Total Rho_soft + Rho0_soft (g-space):         0.0008166621

     7 Broy./Diag. 0.20E+00   17.0     0.00104736      -104.5011205444 -4.59E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271183030        4.9728816970
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3402378761      -22.3677108482
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9996453309
  Total charge density (r-space):               0.0003546691
  Total Rho_soft + Rho0_soft (g-space):         0.0003544850

     8 Broy./Diag. 0.20E+00   17.0     0.00066146      -104.5022707084 -1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275148994        4.9724851006
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3387862437      -22.3664757440
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9998253992
  Total charge density (r-space):               0.0001746008
  Total Rho_soft + Rho0_soft (g-space):         0.0001744168

     9 Broy./Diag. 0.20E+00   17.0     0.00021468      -104.5011202167  1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276404548        4.9723595452
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3394869128      -22.3670782955
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000490721
  Total charge density (r-space):              -0.0000490721
  Total Rho_soft + Rho0_soft (g-space):        -0.0000492562

    10 Broy./Diag. 0.20E+00   17.0     0.00007494      -104.5014649607 -3.45E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276394509        4.9723605491
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3393849042      -22.3670162431
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000081121
  Total charge density (r-space):              -0.0000081121
  Total Rho_soft + Rho0_soft (g-space):        -0.0000082962

    11 Broy./Diag. 0.20E+00   17.0     0.00002799      -104.5014649898 -2.91E-08

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276314185        4.9723685815
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3393996276      -22.3670160345
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000150116
  Total charge density (r-space):              -0.0000150116
  Total Rho_soft + Rho0_soft (g-space):        -0.0000151957

    12 Broy./Diag. 0.20E+00   17.0     0.00001180      -104.5014560503  8.94E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276222193        4.9723777807
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3393787971      -22.3670015859
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994305
  Total charge density (r-space):               0.0000005695
  Total Rho_soft + Rho0_soft (g-space):         0.0000003854

    13 Broy./Diag. 0.20E+00   17.0     0.00000288      -104.5014532548  2.80E-06

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -19.0276222193        4.9723777807
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3393787971      -22.3670015859
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994305
  Total charge density (r-space):               0.0000005695
  Total Rho_soft + Rho0_soft (g-space):         0.0000003854

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     64.97361762605962
  Hartree energy:                                              48.90152381193877
  Exchange-correlation energy:                                 -9.90160605436339
  Dispersion energy:                                           -0.01642367841096

  GAPW| Exc from hard and soft atomic rho1:                    -6.36741511991071
  GAPW| local Eh = 1 center integrals:                         15.30138412937244
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.08141224000762

  Total energy:                                              -104.50145325478495

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.314906                              0.685094
       2     Na       1          8.314903                              0.685097
       3     S        2          7.370190                             -1.370190
 # Total charge                             24.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.524                        -0.524
      2       Na     1       9.000          9.524                        -0.524
      3       S      2       6.000          4.952                         1.048

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276209773        4.9723790227
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3393827314      -22.3670039382
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999997705
  Total charge density (r-space):               0.0000002295
  Total Rho_soft + Rho0_soft (g-space):         0.0000000454


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.501456482913028


 STRESS TENSOR [GPa]

            X               Y               Z
  X       0.16268611      0.23449352      0.09598005
  Y       0.23449352     -0.08424354      0.11248442
  Z       0.09598005      0.11248442     -0.11137794

  1/3 Trace(stress tensor):  -1.09784537E-02

  Det(stress tensor)      :   1.14317714E-02


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -0.24750156     -0.13292171      0.34748790

         -0.37467887     -0.45913934      0.80548545
          0.82698243      0.22728939      0.51423691
         -0.41918469      0.85879602      0.29453963

 --------  Informations at step =     2 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5014564829
  Internal Pressure [bar]    =      -109.7845374024
  Real energy change         =        -0.0000231091
  Predicted change in energy =        -0.0000023239
  Scaling factor             =         0.0000000000
  Step size                  =         0.0058004472
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              227.335

  Convergence check :
  Max. step size             =         0.0058004472
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0032912784
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000405096
  Conv. limit for gradients  =         0.0004500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000195959
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =      -209.7845374024
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      3
 --------------------------

 CELL| Volume [angstrom^3]:                                               70.814
 CELL| Vector a [angstrom]:       4.643     0.000     0.000    |a| =       4.643
 CELL| Vector b [angstrom]:       2.322     4.022     0.000    |b| =       4.644
 CELL| Vector c [angstrom]:       2.322     1.341     3.792    |c| =       4.644
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                     TRICLINIC
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         815758          cutoff [a.u.]          325.00
 count for grid        2:         559173          cutoff [a.u.]          108.33
 count for grid        3:         356269          cutoff [a.u.]           36.11
 count for grid        4:         166857          cutoff [a.u.]           12.04
 count for grid        5:          55741          cutoff [a.u.]            4.01
 total gridlevel count  :        1953798

 PW_GRID| Information for grid number                                        105
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    325.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.1280E-02     Volume (a.u.^3)       477.8733
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5832.0        5832        5832
 PW_GRID|   G-Rays                                  81.0          81          81
 PW_GRID|   Real Space Points                     5832.0       10368        5184

 PW_GRID| Information for grid number                                        106
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    108.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -21      20                Points:          42
 PW_GRID|   Bounds   2            -21      20                Points:          42
 PW_GRID|   Bounds   3            -21      20                Points:          42
 PW_GRID| Volume element (a.u.^3)  0.6450E-02     Volume (a.u.^3)       477.8733
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1157.6        1176        1134
 PW_GRID|   G-Rays                                  27.6          28          27
 PW_GRID|   Real Space Points                     1157.6        1512        1050

 PW_GRID| Information for grid number                                        107
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     36.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.3457E-01     Volume (a.u.^3)       477.8733
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              216.0         240         192
 PW_GRID|   G-Rays                                   9.0          10           8
 PW_GRID|   Real Space Points                      216.0         216         216

 PW_GRID| Information for grid number                                        108
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     12.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       6                Points:          14
 PW_GRID|   Bounds   2             -7       6                Points:          14
 PW_GRID|   Bounds   3             -7       6                Points:          14
 PW_GRID| Volume element (a.u.^3)  0.1742         Volume (a.u.^3)       477.8733
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               42.9          56          28
 PW_GRID|   G-Rays                                   3.1           4           2
 PW_GRID|   Real Space Points                       42.9          56          14

 PW_GRID| Information for grid number                                        109
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      4.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -3       3                Points:           7
 PW_GRID|   Bounds   2             -3       3                Points:           7
 PW_GRID|   Bounds   3             -3       3                Points:           7
 PW_GRID| Volume element (a.u.^3)   1.393         Volume (a.u.^3)       477.8733
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                5.4          14           0
 PW_GRID|   G-Rays                                   0.8           2           0
 PW_GRID|   Real Space Points                        5.4           7           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                        105
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        106
 RS_GRID|   Bounds   1            -21      20                Points:          42
 RS_GRID|   Bounds   2            -21      20                Points:          42
 RS_GRID|   Bounds   3            -21      20                Points:          42
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        107
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        108
 RS_GRID|   Bounds   1             -7       6                Points:          14
 RS_GRID|   Bounds   2             -7       6                Points:          14
 RS_GRID|   Bounds   3             -7       6                Points:          14
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        109
 RS_GRID|   Bounds   1             -3       3                Points:           7
 RS_GRID|   Bounds   2             -3       3                Points:           7
 RS_GRID|   Bounds   3             -3       3                Points:           7
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1981
              Total number of matrix elements:                            252189
              Average number of particle pairs:                               31
              Maximum number of particle pairs:                              381
              Average number of matrix element:                             3941
              Maximum number of matrix elements:                           65025


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                35

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: NA

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426094
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451424
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0489473214        4.9510526786
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.9847916021      -22.0337389235
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000000000
  Total charge density (r-space):               0.0000000000
  Total Rho_soft + Rho0_soft (g-space):        -0.0000001842

     1 Broy./Diag. 0.20E+00   16.2     0.97223716      -104.5789680639 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0481312092        4.9518687908
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.6313785682      -21.6762455460
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032642314
  Total charge density (r-space):              -0.0032642314
  Total Rho_soft + Rho0_soft (g-space):        -0.0032644156

     2 Broy./Diag. 0.20E+00   17.0     0.06796321      -104.0651025528  5.14E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0444272117        4.9555727883
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.8756824108      -21.9171476771
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0029619454
  Total charge density (r-space):              -0.0029619454
  Total Rho_soft + Rho0_soft (g-space):        -0.0029621296

     3 Broy./Diag. 0.20E+00   17.0     0.12192780      -104.3536667492 -2.89E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0320175197        4.9679824803
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3460084008      -22.3747423744
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032835460
  Total charge density (r-space):              -0.0032835460
  Total Rho_soft + Rho0_soft (g-space):        -0.0032837301

     4 Broy./Diag. 0.20E+00   17.0     0.03005157      -104.5519370704 -1.98E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0281159380        4.9718840620
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.2761769697      -22.3064264266
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9978664811
  Total charge density (r-space):               0.0021335189
  Total Rho_soft + Rho0_soft (g-space):         0.0021333348

     5 Broy./Diag. 0.20E+00   17.0     0.01185211      -104.4563272136  9.56E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275413894        4.9724586106
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3397378706      -22.3662006553
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0010786046
  Total charge density (r-space):              -0.0010786046
  Total Rho_soft + Rho0_soft (g-space):        -0.0010787887

     6 Broy./Diag. 0.20E+00   17.0     0.00287532      -104.4965380351 -4.02E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271871425        4.9728128575
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3366982685      -22.3647022504
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9991831606
  Total charge density (r-space):               0.0008168394
  Total Rho_soft + Rho0_soft (g-space):         0.0008166554

     7 Broy./Diag. 0.20E+00   17.0     0.00104734      -104.5011233056 -4.59E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271186334        4.9728813666
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3415766009      -22.3690498092
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9996454251
  Total charge density (r-space):               0.0003545749
  Total Rho_soft + Rho0_soft (g-space):         0.0003543908

     8 Broy./Diag. 0.20E+00   17.0     0.00066142      -104.5022735587 -1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275151441        4.9724848559
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3401242881      -22.3678140691
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9998253631
  Total charge density (r-space):               0.0001746369
  Total Rho_soft + Rho0_soft (g-space):         0.0001744528

     9 Broy./Diag. 0.20E+00   17.0     0.00021462      -104.5011231441  1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276407005        4.9723592995
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3408248922      -22.3684165395
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000490532
  Total charge density (r-space):              -0.0000490532
  Total Rho_soft + Rho0_soft (g-space):        -0.0000492372

    10 Broy./Diag. 0.20E+00   17.0     0.00007496      -104.5014676563 -3.45E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276397022        4.9723602978
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3407229218      -22.3683545313
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000080928
  Total charge density (r-space):              -0.0000080928
  Total Rho_soft + Rho0_soft (g-space):        -0.0000082769

    11 Broy./Diag. 0.20E+00   17.0     0.00002800      -104.5014677438 -8.75E-08

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276316797        4.9723683203
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3407376637      -22.3683543372
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000150062
  Total charge density (r-space):              -0.0000150062
  Total Rho_soft + Rho0_soft (g-space):        -0.0000151903

    12 Broy./Diag. 0.20E+00   17.0     0.00001180      -104.5014588069  8.94E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276224853        4.9723775147
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3407168432      -22.3683398994
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994290
  Total charge density (r-space):               0.0000005710
  Total Rho_soft + Rho0_soft (g-space):         0.0000003869

    13 Broy./Diag. 0.20E+00   17.0     0.00000288      -104.5014560119  2.80E-06

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -19.0276224853        4.9723775147
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3407168432      -22.3683398994
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994290
  Total charge density (r-space):               0.0000005710
  Total Rho_soft + Rho0_soft (g-space):         0.0000003869

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     64.97376567217673
  Hartree energy:                                              48.90142817413795
  Exchange-correlation energy:                                 -9.90165702001736
  Dispersion energy:                                           -0.01642608474199

  GAPW| Exc from hard and soft atomic rho1:                    -6.36741609726923
  GAPW| local Eh = 1 center integrals:                         15.30138331328169
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.08146097956827

  Total energy:                                              -104.50145601190290

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.314895                              0.685105
       2     Na       1          8.314893                              0.685107
       3     S        2          7.370212                             -1.370212
 # Total charge                             24.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.524                        -0.524
      2       Na     1       9.000          9.524                        -0.524
      3       S      2       6.000          4.952                         1.048

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276212432        4.9723787568
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3407207739      -22.3683422467
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999997704
  Total charge density (r-space):               0.0000002296
  Total Rho_soft + Rho0_soft (g-space):         0.0000000455


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.501459229072978


 STRESS TENSOR [GPa]

            X               Y               Z
  X       0.16676881      0.23433236      0.09597454
  Y       0.23433236     -0.08010013      0.11240409
  Z       0.09597454      0.11240409     -0.10691512

  1/3 Trace(stress tensor):  -6.74881105E-03

  Det(stress tensor)      :   1.09857432E-02


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -0.24315681     -0.12854882      0.35145920

         -0.37494448     -0.45892896      0.80548175
          0.82726281      0.22650085      0.51413384
         -0.41839321      0.85911674      0.29472962

 --------  Informations at step =     3 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5014592291
  Internal Pressure [bar]    =       -67.4881104781
  Real energy change         =        -0.0000027462
  Predicted change in energy =        -0.0000000288
  Scaling factor             =         0.0000000000
  Step size                  =         0.0004663661
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              227.533

  Convergence check :
  Max. step size             =         0.0004663661
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0002027112
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0000327718
  Conv. limit for gradients  =         0.0004500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000158320
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =      -167.4881104781
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      4
 --------------------------

 CELL| Volume [angstrom^3]:                                               70.772
 CELL| Vector a [angstrom]:       4.642     0.000     0.000    |a| =       4.642
 CELL| Vector b [angstrom]:       2.322     4.021     0.000    |b| =       4.644
 CELL| Vector c [angstrom]:       2.321     1.340     3.791    |c| =       4.643
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                     TRICLINIC
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         815758          cutoff [a.u.]          325.00
 count for grid        2:         559173          cutoff [a.u.]          108.33
 count for grid        3:         356269          cutoff [a.u.]           36.11
 count for grid        4:         166857          cutoff [a.u.]           12.04
 count for grid        5:          55741          cutoff [a.u.]            4.01
 total gridlevel count  :        1953798

 PW_GRID| Information for grid number                                        138
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    325.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.1280E-02     Volume (a.u.^3)       477.5903
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5832.0        5832        5832
 PW_GRID|   G-Rays                                  81.0          81          81
 PW_GRID|   Real Space Points                     5832.0       10368        5184

 PW_GRID| Information for grid number                                        139
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    108.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -21      20                Points:          42
 PW_GRID|   Bounds   2            -21      20                Points:          42
 PW_GRID|   Bounds   3            -21      20                Points:          42
 PW_GRID| Volume element (a.u.^3)  0.6446E-02     Volume (a.u.^3)       477.5903
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1157.6        1176        1134
 PW_GRID|   G-Rays                                  27.6          28          27
 PW_GRID|   Real Space Points                     1157.6        1512        1050

 PW_GRID| Information for grid number                                        140
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     36.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.3455E-01     Volume (a.u.^3)       477.5903
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              216.0         240         192
 PW_GRID|   G-Rays                                   9.0          10           8
 PW_GRID|   Real Space Points                      216.0         216         216

 PW_GRID| Information for grid number                                        141
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     12.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       6                Points:          14
 PW_GRID|   Bounds   2             -7       6                Points:          14
 PW_GRID|   Bounds   3             -7       6                Points:          14
 PW_GRID| Volume element (a.u.^3)  0.1740         Volume (a.u.^3)       477.5903
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               42.9          56          28
 PW_GRID|   G-Rays                                   3.1           4           2
 PW_GRID|   Real Space Points                       42.9          56          14

 PW_GRID| Information for grid number                                        142
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      4.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -3       3                Points:           7
 PW_GRID|   Bounds   2             -3       3                Points:           7
 PW_GRID|   Bounds   3             -3       3                Points:           7
 PW_GRID| Volume element (a.u.^3)   1.392         Volume (a.u.^3)       477.5903
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                5.4          14           0
 PW_GRID|   G-Rays                                   0.8           2           0
 PW_GRID|   Real Space Points                        5.4           7           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                        138
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        139
 RS_GRID|   Bounds   1            -21      20                Points:          42
 RS_GRID|   Bounds   2            -21      20                Points:          42
 RS_GRID|   Bounds   3            -21      20                Points:          42
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        140
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        141
 RS_GRID|   Bounds   1             -7       6                Points:          14
 RS_GRID|   Bounds   2             -7       6                Points:          14
 RS_GRID|   Bounds   3             -7       6                Points:          14
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        142
 RS_GRID|   Bounds   1             -3       3                Points:           7
 RS_GRID|   Bounds   2             -3       3                Points:           7
 RS_GRID|   Bounds   3             -3       3                Points:           7
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1981
              Total number of matrix elements:                            252189
              Average number of particle pairs:                               31
              Maximum number of particle pairs:                              381
              Average number of matrix element:                             3941
              Maximum number of matrix elements:                           65025


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                35

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: NA

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426095
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451425
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0489473214        4.9510526786
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.9889129200      -22.0378602414
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000000000
  Total charge density (r-space):               0.0000000000
  Total Rho_soft + Rho0_soft (g-space):        -0.0000001850

     1 Broy./Diag. 0.20E+00   16.2     0.97215831      -104.5793710872 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0481324658        4.9518675342
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.6358950274      -21.6807682884
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032592048
  Total charge density (r-space):              -0.0032592048
  Total Rho_soft + Rho0_soft (g-space):        -0.0032593898

     2 Broy./Diag. 0.20E+00   17.0     0.06793657      -104.0651958506  5.14E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0444279718        4.9555720282
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.8804458403      -21.9219123923
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0029614199
  Total charge density (r-space):              -0.0029614199
  Total Rho_soft + Rho0_soft (g-space):        -0.0029616048

     3 Broy./Diag. 0.20E+00   17.0     0.12189735      -104.3536853957 -2.88E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0320154650        4.9679845350
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3513012530      -22.3800328821
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032838359
  Total charge density (r-space):              -0.0032838359
  Total Rho_soft + Rho0_soft (g-space):        -0.0032840208

     4 Broy./Diag. 0.20E+00   17.0     0.03002283      -104.5519219589 -1.98E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0281148829        4.9718851171
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.2814678967      -22.3117177481
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9978650316
  Total charge density (r-space):               0.0021349684
  Total Rho_soft + Rho0_soft (g-space):         0.0021347835

     5 Broy./Diag. 0.20E+00   17.0     0.01182969      -104.4564146075  9.55E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275409693        4.9724590307
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3450182706      -22.3714822973
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0010769426
  Total charge density (r-space):              -0.0010769426
  Total Rho_soft + Rho0_soft (g-space):        -0.0010771275

     6 Broy./Diag. 0.20E+00   17.0     0.00287603      -104.4965502005 -4.01E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271883121        4.9728116879
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3419768806      -22.3699819958
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9991831969
  Total charge density (r-space):               0.0008168031
  Total Rho_soft + Rho0_soft (g-space):         0.0008166183

     7 Broy./Diag. 0.20E+00   17.0     0.00104732      -104.5011339800 -4.58E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271200235        4.9728799765
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3468602584      -22.3743344792
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9996458026
  Total charge density (r-space):               0.0003541974
  Total Rho_soft + Rho0_soft (g-space):         0.0003540125

     8 Broy./Diag. 0.20E+00   17.0     0.00066125      -104.5022846006 -1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275161856        4.9724838144
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3454052610      -22.3730962304
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9998252162
  Total charge density (r-space):               0.0001747838
  Total Rho_soft + Rho0_soft (g-space):         0.0001745990

     9 Broy./Diag. 0.20E+00   17.0     0.00021437      -104.5011344835  1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276417540        4.9723582460
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3461055916      -22.3736983643
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000489813
  Total charge density (r-space):              -0.0000489813
  Total Rho_soft + Rho0_soft (g-space):        -0.0000491661

    10 Broy./Diag. 0.20E+00   17.0     0.00007503      -104.5014780670 -3.44E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276407776        4.9723592224
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3460037769      -22.3736365353
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000080192
  Total charge density (r-space):              -0.0000080192
  Total Rho_soft + Rho0_soft (g-space):        -0.0000082041

    11 Broy./Diag. 0.20E+00   17.0     0.00002803      -104.5014783913 -3.24E-07

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276327969        4.9723672031
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3460185920      -22.3736363985
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000149904
  Total charge density (r-space):              -0.0000149904
  Total Rho_soft + Rho0_soft (g-space):        -0.0000151753

    12 Broy./Diag. 0.20E+00   17.0     0.00001182      -104.5014694643  8.93E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276236234        4.9723763766
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3459978163      -22.3736220089
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994308
  Total charge density (r-space):               0.0000005692
  Total Rho_soft + Rho0_soft (g-space):         0.0000003843

    13 Broy./Diag. 0.20E+00   17.0     0.00000289      -104.5014666733  2.79E-06

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -19.0276236234        4.9723763766
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3459978163      -22.3736220089
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994308
  Total charge density (r-space):               0.0000005692
  Total Rho_soft + Rho0_soft (g-space):         0.0000003843

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     64.97435036758134
  Hartree energy:                                              48.90105040470529
  Exchange-correlation energy:                                 -9.90185830868102
  Dispersion energy:                                           -0.01643546285563

  GAPW| Exc from hard and soft atomic rho1:                    -6.36741986363453
  GAPW| local Eh = 1 center integrals:                         15.30138015909568
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.08165353490007

  Total energy:                                              -104.50146667325959

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.314851                              0.685149
       2     Na       1          8.314853                              0.685147
       3     S        2          7.370296                             -1.370296
 # Total charge                             24.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.525                        -0.525
      2       Na     1       9.000          9.525                        -0.525
      3       S      2       6.000          4.951                         1.049

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276223727        4.9723776273
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3460017331      -22.3736243356
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999997702
  Total charge density (r-space):               0.0000002298
  Total Rho_soft + Rho0_soft (g-space):         0.0000000450


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.501469845275338


 STRESS TENSOR [GPa]

            X               Y               Z
  X       0.18252917      0.23317823      0.09567196
  Y       0.23317823     -0.06363822      0.11187696
  Z       0.09567196      0.11187696     -0.08886448

  1/3 Trace(stress tensor):   1.00088244E-02

  Det(stress tensor)      :   9.15349309E-03


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -0.22553146     -0.11078714      0.36634508

         -0.37614741     -0.45797250      0.80546528
          0.82848195      0.22301122      0.51369607
         -0.41488647      0.86053889      0.29553686

 --------  Informations at step =     4 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5014698453
  Internal Pressure [bar]    =       100.0882442170
  Real energy change         =        -0.0000106162
  Predicted change in energy =        -0.0000000948
  Scaling factor             =         0.0000000000
  Step size                  =         0.0018545797
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              227.296

  Convergence check :
  Max. step size             =         0.0018545797
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0008151879
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0000044330
  Conv. limit for gradients  =         0.0004500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000019024
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =         0.0882442170
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                  YES
 ---------------------------------------------------

 *******************************************************************************
 ***                    GEOMETRY OPTIMIZATION COMPLETED                      ***
 *******************************************************************************

                    Reevaluating energy at the minimum

 CELL| Volume [angstrom^3]:                                               70.772
 CELL| Vector a [angstrom]:       4.642     0.000     0.000    |a| =       4.642
 CELL| Vector b [angstrom]:       2.322     4.021     0.000    |b| =       4.644
 CELL| Vector c [angstrom]:       2.321     1.340     3.791    |c| =       4.643
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                     TRICLINIC
 CELL| Numerically orthorhombic:                                              NO

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1981
              Total number of matrix elements:                            252189
              Average number of particle pairs:                               31
              Maximum number of particle pairs:                              381
              Average number of matrix element:                             3941
              Maximum number of matrix elements:                           65025


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                35

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: NA

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426094
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451424
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0489473214        4.9510526786
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.9889129200      -22.0378602414
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000000000
  Total charge density (r-space):               0.0000000000
  Total Rho_soft + Rho0_soft (g-space):        -0.0000001850

     1 Broy./Diag. 0.20E+00   16.2     0.97215831      -104.5793710872 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0481324658        4.9518675342
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.6358950274      -21.6807682884
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032592048
  Total charge density (r-space):              -0.0032592048
  Total Rho_soft + Rho0_soft (g-space):        -0.0032593898

     2 Broy./Diag. 0.20E+00   17.0     0.06793657      -104.0651958506  5.14E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0444279718        4.9555720282
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.8804458403      -21.9219123923
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0029614199
  Total charge density (r-space):              -0.0029614199
  Total Rho_soft + Rho0_soft (g-space):        -0.0029616048

     3 Broy./Diag. 0.20E+00   17.0     0.12189735      -104.3536853957 -2.88E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0320154650        4.9679845350
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3513012530      -22.3800328821
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032838359
  Total charge density (r-space):              -0.0032838359
  Total Rho_soft + Rho0_soft (g-space):        -0.0032840208

     4 Broy./Diag. 0.20E+00   17.0     0.03002283      -104.5519219589 -1.98E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0281148829        4.9718851171
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.2814678967      -22.3117177481
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9978650316
  Total charge density (r-space):               0.0021349684
  Total Rho_soft + Rho0_soft (g-space):         0.0021347835

     5 Broy./Diag. 0.20E+00   17.0     0.01182969      -104.4564146075  9.55E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275409693        4.9724590307
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3450182706      -22.3714822973
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0010769426
  Total charge density (r-space):              -0.0010769426
  Total Rho_soft + Rho0_soft (g-space):        -0.0010771275

     6 Broy./Diag. 0.20E+00   17.0     0.00287603      -104.4965502005 -4.01E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271883121        4.9728116879
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3419768806      -22.3699819958
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9991831969
  Total charge density (r-space):               0.0008168031
  Total Rho_soft + Rho0_soft (g-space):         0.0008166183

     7 Broy./Diag. 0.20E+00   17.0     0.00104732      -104.5011339800 -4.58E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271200235        4.9728799765
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3468602584      -22.3743344792
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9996458026
  Total charge density (r-space):               0.0003541974
  Total Rho_soft + Rho0_soft (g-space):         0.0003540125

     8 Broy./Diag. 0.20E+00   17.0     0.00066125      -104.5022846006 -1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275161856        4.9724838144
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3454052610      -22.3730962304
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9998252162
  Total charge density (r-space):               0.0001747838
  Total Rho_soft + Rho0_soft (g-space):         0.0001745990

     9 Broy./Diag. 0.20E+00   17.0     0.00021437      -104.5011344835  1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276417540        4.9723582460
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3461055916      -22.3736983643
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000489813
  Total charge density (r-space):              -0.0000489813
  Total Rho_soft + Rho0_soft (g-space):        -0.0000491661

    10 Broy./Diag. 0.20E+00   17.0     0.00007503      -104.5014780670 -3.44E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276407776        4.9723592224
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3460037769      -22.3736365353
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000080192
  Total charge density (r-space):              -0.0000080192
  Total Rho_soft + Rho0_soft (g-space):        -0.0000082041

    11 Broy./Diag. 0.20E+00   17.0     0.00002803      -104.5014783913 -3.24E-07

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276327969        4.9723672031
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3460185920      -22.3736363985
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000149904
  Total charge density (r-space):              -0.0000149904
  Total Rho_soft + Rho0_soft (g-space):        -0.0000151753

    12 Broy./Diag. 0.20E+00   17.0     0.00001182      -104.5014694643  8.93E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276236234        4.9723763766
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3459978163      -22.3736220089
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994308
  Total charge density (r-space):               0.0000005692
  Total Rho_soft + Rho0_soft (g-space):         0.0000003843

    13 Broy./Diag. 0.20E+00   17.0     0.00000289      -104.5014666733  2.79E-06

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -19.0276236234        4.9723763766
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3459978163      -22.3736220089
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994308
  Total charge density (r-space):               0.0000005692
  Total Rho_soft + Rho0_soft (g-space):         0.0000003843

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     64.97435036758137
  Hartree energy:                                              48.90105040470529
  Exchange-correlation energy:                                 -9.90185830868104
  Dispersion energy:                                           -0.01643546285563

  GAPW| Exc from hard and soft atomic rho1:                    -6.36741986363453
  GAPW| local Eh = 1 center integrals:                         15.30138015909568
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.08165353490007

  Total energy:                                              -104.50146667325959

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.314851                              0.685149
       2     Na       1          8.314853                              0.685147
       3     S        2          7.370296                             -1.370296
 # Total charge                             24.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.525                        -0.525
      2       Na     1       9.000          9.525                        -0.525
      3       S      2       6.000          4.951                         1.049

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.501466673259586


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops total                         0.000000E+00       0.0%      0.0%      0.0%
 flops max/rank                      0.000000E+00       0.0%      0.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                                  0       0.0%      0.0%      0.0%
 number of processed stacks                     0       0.0%      0.0%      0.0%
 average stack size                                     0.0       0.0       0.0
 marketing flops                     0.000000E+00
 -------------------------------------------------------------------------------
 
 MEMORY| Estimated peak process memory [MiB]                                 130

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         815772          cutoff [a.u.]          325.00
 count for grid        2:         560586          cutoff [a.u.]          108.33
 count for grid        3:         357978          cutoff [a.u.]           36.11
 count for grid        4:         168914          cutoff [a.u.]           12.04
 count for grid        5:          57722          cutoff [a.u.]            4.01
 total gridlevel count  :        1960972

 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS  TOT TIME [s]  AVE VOLUME [Bytes]  PERFORMANCE [MB/s]
 MP_Group               32         0.000
 MP_Bcast              685         0.143             890608.             4277.11
 MP_Allreduce       156733        14.701                 86.                0.92
 MP_Sync               703         0.059
 MP_Alltoall       1691372       178.909               8248.               77.98
 MP_SendRecv          1260        -0.012               3297.                0.00
 MP_ISendRecv        63819         0.156              30611.            12551.93
 MP_Wait             64487         3.233
 MP_comm_split           5         0.001
 MP_ISend             4346         0.002                 33.               72.66
 MP_IRecv             4338         0.002                 33.               65.54
 MP_Recv             17020         0.056               1398.              427.56
 -------------------------------------------------------------------------------


 -------------------------------------------------------------------------------
 -                                                                             -
 -                           R E F E R E N C E S                               -
 -                                                                             -
 -------------------------------------------------------------------------------
 
 CP2K version 4.1, the CP2K developers group (2016).
 CP2K is freely available from https://www.cp2k.org/ .

 Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. 
 Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). 
 GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory.
 http://dx.doi.org/10.1002/9781118670712.ch8


 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. 
 PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). 
 Sparse matrix multiplication: The distributed block-compressed sparse
 row library.
 http://dx.doi.org/10.1016/j.parco.2014.03.012


 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. 
 WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). 
 CP2K: atomistic simulations of condensed matter systems.
 http://dx.doi.org/10.1002/wcms.1159


 Grimme, S; Ehrlich, S; Goerigk, L. 
 JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). 
 Effect of the damping function in dispersion corrected density functional theory.
 http://dx.doi.org/10.1002/jcc.21759


 Grimme, S; Antony, J; Ehrlich, S; Krieg, H. 
 JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). 
 A consistent and accurate ab initio parametrization of density
 functional dispersion correction (DFT-D) for the 94 elements H-Pu.
 http://dx.doi.org/10.1063/1.3382344


 Perdew, JP; Ruzsinszky, A; Csonka, GI; Vydrov, OA; Scuseria, GE;
 Constantin, LA; Zhou, X; Burke, K. 
 PHYSICAL REVIEW LETTERS, 100 (13), 136406-136409 (2008). 
 Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces.
 http://dx.doi.org/10.1103/PhysRevLett.100.136406


 VandeVondele, J; Hutter, J. 
 JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). 
 Gaussian basis sets for accurate calculations on molecular systems in
 gas and condensed phases.
 http://dx.doi.org/10.1063/1.2770708


 Krack, M. 
 THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). 
 Pseudopotentials for H to Kr optimized for gradient-corrected
 exchange-correlation functionals.
 http://dx.doi.org/10.1007/s00214-005-0655-y


 Frigo, M; Johnson, SG. 
 PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). 
 The design and implementation of FFTW3.
 http://dx.doi.org/10.1109/JPROC.2004.840301


 Lippert, G; Hutter, J; Parrinello, M. 
 THEORETICAL CHEMISTRY ACCOUNTS, 103 (2), 124-140 (1999). 
 The Gaussian and augmented-plane-wave density functional method for ab
 initio molecular dynamics simulations.
 http://dx.doi.org/10.1007/s002140050523


 Krack, M; Parrinello, M. 
 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2 (10), 2105-2112 (2000). 
 All-electron ab-initio molecular dynamics.
 http://dx.doi.org/10.1039/b001167n


 Hartwigsen, C; Goedecker, S; Hutter, J. 
 PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). 
 Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
 http://dx.doi.org/10.1103/PhysRevB.58.3641


 Perdew, JP; Burke, K; Ernzerhof, M. 
 PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). 
 Generalized gradient approximation made simple.
 http://dx.doi.org/10.1103/PhysRevLett.77.3865


 Goedecker, S; Teter, M; Hutter, J. 
 PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). 
 Separable dual-space Gaussian pseudopotentials.
 http://dx.doi.org/10.1103/PhysRevB.54.1703


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.013    0.020 1355.926 1355.926
 cp_cell_opt                          1  2.0    0.000    0.000 1355.512 1355.520
 geoopt_bfgs                          1  3.0    0.003    0.004 1355.512 1355.519
 cp_eval_at                           6  4.0    0.002    0.004 1355.371 1355.371
 qs_energies                          6  5.8    0.012    0.014 1340.066 1340.069
 scf_env_do_scf                       6  6.8    0.000    0.001 1327.217 1327.307
 scf_env_do_scf_inner_loop           78  7.8    0.028    0.033 1327.216 1327.306
 qs_scf_new_mos_kp                   78  8.8    0.001    0.001 1192.874 1193.696
 do_general_diag_kp                  78  9.8    0.537    0.654 1192.874 1193.696
 qs_forces                            5  5.0    0.002    0.002 1132.433 1132.435
 cp_cfm_geeig                     19968 10.8    0.339    0.558  876.362  879.808
 cp_cfm_heevd                     19968 11.8  659.618  742.556  659.618  742.556
 dbcsr_desymmetrize_deep         162576 11.3    3.123    3.520  145.264  206.768
 cp_cfm_triangular_multiply       59904 11.8  111.075  137.990  111.075  137.990
 mp_alltoall_i22                 287776 12.7   58.735  119.417   58.735  119.417
 copy_dbcsr_to_fm                 82704 10.8    1.179    1.332  114.763  115.483
 rs_pw_transfer                    1013 13.2    0.010    0.013  101.498  109.501
 mp_waitall_1                     64487 15.2  100.130  108.615  100.130  108.615
 dbcsr_complete_redistribute     125200 12.1    4.573    5.399   88.989   89.354
 kpoint_density_transform            83 10.7    0.141    0.171   56.399   89.273
 rebuild_ks_matrix                   83  9.7    0.001    0.001   70.808   85.046
 qs_ks_build_kohn_sham_matrix        83 10.7    0.067    0.074   70.807   85.045
 mp_alltoall_d11v                863328 13.2   81.252   82.374   81.252   82.374
 cp_fm_copy_general              122368 11.1   43.434   77.239   43.434   77.239
 qs_ks_update_qs_env                 78  8.8    0.001    0.001   64.114   72.535
 mp_alltoall_i11v                538176 12.9   70.958   71.893   70.958   71.893
 cp_cfm_cholesky_decompose        19968 11.8   70.007   70.353   70.007   70.353
 qs_rho_update_rho                   84  8.8    0.001    0.001   64.000   64.093
 sum_up_and_integrate                83 11.7    0.013    0.021    8.326   59.096
 integrate_v_rspace                  83 12.7    3.386   54.041    8.313   59.082
 rs_pw_transfer_PW2RS_330           172 14.6    0.485    0.535   52.651   57.057
 integrate_vhg0_rspace               83 11.7    0.029    0.073   51.842   56.355
 rs_pw_transfer_RS2PW_330           173 13.7    0.499    0.592   48.053   51.493
 calculate_rho_elec                  84  9.8    3.118   49.082   50.972   51.067
 density_rs2pw                       84 10.8    0.003    0.004   47.537   50.934
 hybrid_alltoall_any             162576 12.3    1.057    1.244   47.309   48.094
 cp_cfm_triangular_invert         19968 11.8   35.011   44.636   35.011   44.636
 kpoint_density_matrices             83 10.7    0.235    0.323   36.988   37.672
 cp_gemm                          84997 11.7    0.202    0.366   36.673   37.524
 cp_gemm_fm_gemm                  84997 12.7    0.151    0.259   36.471   37.435
 cp_fm_gemm                       84997 13.7   36.321   37.365   36.321   37.365
 copy_fm_to_dbcsr                 42496 11.7    0.452    0.526   32.497   32.754
 rskp_transform                   39936 10.8    2.761   30.251    2.761   30.251
 -------------------------------------------------------------------------------

 The number of warnings for this run is : 7
 
 -------------------------------------------------------------------------------
  **** **** ******  **  PROGRAM ENDED AT                 2018-08-16 16:06:09.622
 ***** ** ***  *** **   PROGRAM RAN ON                      compute-3-1-ib.local
 **    ****   ******    PROGRAM RAN BY                                     adive
 ***** **    ** ** **   PROGRAM PROCESS ID                                 51061
  **** **  *******  **  PROGRAM STOPPED IN   /fastscratch/adive/DFT/Crystal/Na2S
 DBCSR| Multiplication driver                                               XSMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Randmat seed                                                    12341313
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


  **** **** ******  **  PROGRAM STARTED AT               2018-08-16 17:51:23.051
 ***** ** ***  *** **   PROGRAM STARTED ON                  compute-3-1-ib.local
 **    ****   ******    PROGRAM STARTED BY                                 adive
 ***** **    ** ** **   PROGRAM PROCESS ID                                 54317
  **** **  *******  **  PROGRAM STARTED IN   /fastscratch/adive/DFT/Crystal/Na2S

 CP2K| version string:                                          CP2K version 4.1
 CP2K| source code revision number:                                    svn:17462
 CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack libxsmm libgrid lib
 CP2K|            deriv_max_am1=5 libint_max_am=6
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                          Tue Sep  5 16:21:37 PDT 2017
 CP2K| Program compiled on                                  compute-1-2-ib.local
 CP2K| Program compiled for                                   arch_intel_aeolus4
 CP2K| Data directory path                             /share/apps/cp2k-4.1/data
 CP2K| Input file name                                              cell_opt.inp
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name            /share/apps/cp2k-4.1/data/GTH_BASIS_SETS
 GLOBAL| Potential file name            /share/apps/cp2k-4.1/data/GTH_POTENTIALS
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                Na2S_second
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                       CELL_OPT
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  T
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| Total number of message passing processes                            64
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name :  Intel(R) Xeon(R) CPU E5-2699 v3 @ 2.30GHz

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            132044684     132044684     132044684     132044684
 MEMORY| MemFree             125491088     125491088     125491088     125491088
 MEMORY| Buffers                118508        118508        118508        118508
 MEMORY| Cached                2105992       2105992       2105992       2105992
 MEMORY| Slab                   410440        410440        410440        410440
 MEMORY| SReclaimable           233416        233416        233416        233416
 MEMORY| MemLikelyFree       127949004     127949004     127949004     127949004


 *** Fundamental physical constants (SI units) ***

 *** Literature: B. J. Mohr and B. N. Taylor,
 ***             CODATA recommended values of the fundamental physical
 ***             constants: 2006, Web Version 5.1
 ***             http://physics.nist.gov/constants

 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 

 CELL_TOP| Volume [angstrom^3]:                                           70.934
 CELL_TOP| Vector a [angstrom     4.646     0.000     0.000    |a| =       4.646
 CELL_TOP| Vector b [angstrom     2.323     4.024     0.000    |b| =       4.646
 CELL_TOP| Vector c [angstrom     2.323     1.341     3.794    |c| =       4.646
 CELL_TOP| Angle (b,c), alpha [degree]:                                   60.000
 CELL_TOP| Angle (a,c), beta  [degree]:                                   60.000
 CELL_TOP| Angle (a,b), gamma [degree]:                                   60.000
 CELL_TOP| Requested initial symmetry:                                 TRICLINIC
 CELL_TOP| Numerically orthorhombic:                                          NO
 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                               70.934
 CELL| Vector a [angstrom]:       4.646     0.000     0.000    |a| =       4.646
 CELL| Vector b [angstrom]:       2.323     4.024     0.000    |b| =       4.646
 CELL| Vector c [angstrom]:       2.323     1.341     3.794    |c| =       4.646
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                     TRICLINIC
 CELL| Numerically orthorhombic:                                              NO

 CELL_REF| Volume [angstrom^3]:                                           70.934
 CELL_REF| Vector a [angstrom     4.646     0.000     0.000    |a| =       4.646
 CELL_REF| Vector b [angstrom     2.323     4.024     0.000    |b| =       4.646
 CELL_REF| Vector c [angstrom     2.323     1.341     3.794    |c| =       4.646
 CELL_REF| Angle (b,c), alpha [degree]:                                   60.000
 CELL_REF| Angle (a,c), beta  [degree]:                                   60.000
 CELL_REF| Angle (a,b), gamma [degree]:                                   60.000
 CELL_REF| Requested initial symmetry:                                 TRICLINIC
 CELL_REF| Numerically orthorhombic:                                          NO

 *******************************************************************************
                                    Kpoints
 *******************************************************************************
 BRILLOUIN| K-point scheme                                        Monkhorst-Pack
 BRILLOUIN| K-Point grid                                             8    8    8
 BRILLOUIN| Accuracy in Symmetry determination                      0.100000E-05
 BRILLOUIN| K-Point point group symmetrization                               OFF
 BRILLOUIN| Wavefunction type                                            COMPLEX
 BRILLOUIN| Use full k-point grid     
 BRILLOUIN| List of Kpoints [2 Pi/Bohr]                                      256
 BRILLOUIN| Number           Weight            X              Y              Z
 BRILLOUIN|     1           0.00391        0.43750        0.25259        0.17861
 BRILLOUIN|     2           0.00391        0.43750        0.25259        0.02552
 BRILLOUIN|     3           0.00391        0.43750        0.25259       -0.12758
 BRILLOUIN|     4           0.00391        0.43750        0.25259       -0.28067
 BRILLOUIN|     5           0.00391        0.43750        0.25259       -0.43376
 BRILLOUIN|     6           0.00391       -0.56250       -0.32476        0.22964
 BRILLOUIN|     7           0.00391       -0.56250       -0.32476        0.07655
 BRILLOUIN|     8           0.00391        0.43750        0.25259        0.33170
 BRILLOUIN|     9           0.00391        0.43750        0.10825        0.22964
 BRILLOUIN|    10           0.00391        0.43750        0.10825        0.07655
 BRILLOUIN|    11           0.00391        0.43750        0.10825       -0.07655
 BRILLOUIN|    12           0.00391        0.43750        0.10825       -0.22964
 BRILLOUIN|    13           0.00391        0.43750        0.10825       -0.38273
 BRILLOUIN|    14           0.00391        0.43750        0.10825       -0.53583
 BRILLOUIN|    15           0.00391        0.43750        0.10825        0.53583
 BRILLOUIN|    16           0.00391        0.43750        0.10825        0.38273
 BRILLOUIN|    17           0.00391        0.43750       -0.03608        0.28067
 BRILLOUIN|    18           0.00391        0.43750       -0.03608        0.12758
 BRILLOUIN|    19           0.00391        0.43750       -0.03608       -0.02552
 BRILLOUIN|    20           0.00391        0.43750       -0.03608       -0.17861
 BRILLOUIN|    21           0.00391        0.43750       -0.03608       -0.33170
 BRILLOUIN|    22           0.00391        0.43750       -0.03608       -0.48480
 BRILLOUIN|    23           0.00391        0.43750       -0.03608        0.58686
 BRILLOUIN|    24           0.00391        0.43750       -0.03608        0.43376
 BRILLOUIN|    25           0.00391        0.43750       -0.18042        0.33170
 BRILLOUIN|    26           0.00391        0.43750       -0.18042        0.17861
 BRILLOUIN|    27           0.00391        0.43750       -0.18042        0.02552
 BRILLOUIN|    28           0.00391        0.43750       -0.18042       -0.12758
 BRILLOUIN|    29           0.00391        0.43750       -0.18042       -0.28067
 BRILLOUIN|    30           0.00391        0.43750       -0.18042       -0.43376
 BRILLOUIN|    31           0.00391       -0.56250        0.39693       -0.17861
 BRILLOUIN|    32           0.00391        0.43750       -0.18042        0.48480
 BRILLOUIN|    33           0.00391        0.43750       -0.32476        0.38273
 BRILLOUIN|    34           0.00391        0.43750       -0.32476        0.22964
 BRILLOUIN|    35           0.00391        0.43750       -0.32476        0.07655
 BRILLOUIN|    36           0.00391        0.43750       -0.32476       -0.07655
 BRILLOUIN|    37           0.00391        0.43750       -0.32476       -0.22964
 BRILLOUIN|    38           0.00391       -0.56250        0.25259        0.02552
 BRILLOUIN|    39           0.00391       -0.56250        0.25259       -0.12758
 BRILLOUIN|    40           0.00391       -0.56250        0.25259       -0.28067
 BRILLOUIN|    41           0.00391       -0.56250        0.10825       -0.38273
 BRILLOUIN|    42           0.00391        0.43750       -0.46910        0.28067
 BRILLOUIN|    43           0.00391        0.43750       -0.46910        0.12758
 BRILLOUIN|    44           0.00391        0.43750       -0.46910       -0.02552
 BRILLOUIN|    45           0.00391       -0.56250        0.10825        0.22964
 BRILLOUIN|    46           0.00391       -0.56250        0.10825        0.07655
 BRILLOUIN|    47           0.00391       -0.56250        0.10825       -0.07655
 BRILLOUIN|    48           0.00391       -0.56250        0.10825       -0.22964
 BRILLOUIN|    49           0.00391       -0.56250       -0.03609       -0.33170
 BRILLOUIN|    50           0.00391        0.43750        0.54127       -0.07655
 BRILLOUIN|    51           0.00391        0.43750        0.54127       -0.22964
 BRILLOUIN|    52           0.00391       -0.56250       -0.03609        0.43376
 BRILLOUIN|    53           0.00391       -0.56250       -0.03609        0.28067
 BRILLOUIN|    54           0.00391       -0.56250       -0.03609        0.12758
 BRILLOUIN|    55           0.00391       -0.56250       -0.03609       -0.02552
 BRILLOUIN|    56           0.00391       -0.56250       -0.03609       -0.17861
 BRILLOUIN|    57           0.00391        0.43750        0.39693        0.12758
 BRILLOUIN|    58           0.00391        0.43750        0.39693       -0.02552
 BRILLOUIN|    59           0.00391        0.43750        0.39693       -0.17861
 BRILLOUIN|    60           0.00391        0.43750        0.39693       -0.33170
 BRILLOUIN|    61           0.00391       -0.56250       -0.18042        0.33170
 BRILLOUIN|    62           0.00391       -0.56250       -0.18042        0.17861
 BRILLOUIN|    63           0.00391       -0.56250       -0.18042        0.02552
 BRILLOUIN|    64           0.00391       -0.56250       -0.18042       -0.12758
 BRILLOUIN|    65           0.00391        0.31250        0.32476        0.22964
 BRILLOUIN|    66           0.00391        0.31250        0.32476        0.07655
 BRILLOUIN|    67           0.00391        0.31250        0.32476       -0.07655
 BRILLOUIN|    68           0.00391        0.31250        0.32476       -0.22964
 BRILLOUIN|    69           0.00391        0.31250        0.32476       -0.38273
 BRILLOUIN|    70           0.00391        0.31250        0.32476       -0.53583
 BRILLOUIN|    71           0.00391        0.31250        0.32476        0.53583
 BRILLOUIN|    72           0.00391        0.31250        0.32476        0.38273
 BRILLOUIN|    73           0.00391        0.31250        0.18042        0.28067
 BRILLOUIN|    74           0.00391        0.31250        0.18042        0.12758
 BRILLOUIN|    75           0.00391        0.31250        0.18042       -0.02552
 BRILLOUIN|    76           0.00391        0.31250        0.18042       -0.17861
 BRILLOUIN|    77           0.00391        0.31250        0.18042       -0.33170
 BRILLOUIN|    78           0.00391        0.31250        0.18042       -0.48480
 BRILLOUIN|    79           0.00391        0.31250        0.18042        0.58686
 BRILLOUIN|    80           0.00391        0.31250        0.18042        0.43376
 BRILLOUIN|    81           0.00391        0.31250        0.03608        0.33170
 BRILLOUIN|    82           0.00391        0.31250        0.03608        0.17861
 BRILLOUIN|    83           0.00391        0.31250        0.03608        0.02552
 BRILLOUIN|    84           0.00391        0.31250        0.03608       -0.12758
 BRILLOUIN|    85           0.00391        0.31250        0.03608       -0.28067
 BRILLOUIN|    86           0.00391        0.31250        0.03608       -0.43376
 BRILLOUIN|    87           0.00391        0.31250        0.03608       -0.58686
 BRILLOUIN|    88           0.00391        0.31250        0.03608        0.48480
 BRILLOUIN|    89           0.00391        0.31250       -0.10825        0.38273
 BRILLOUIN|    90           0.00391        0.31250       -0.10825        0.22964
 BRILLOUIN|    91           0.00391        0.31250       -0.10825        0.07655
 BRILLOUIN|    92           0.00391        0.31250       -0.10825       -0.07655
 BRILLOUIN|    93           0.00391        0.31250       -0.10825       -0.22964
 BRILLOUIN|    94           0.00391        0.31250       -0.10825       -0.38273
 BRILLOUIN|    95           0.00391        0.31250       -0.10825       -0.53583
 BRILLOUIN|    96           0.00391        0.31250       -0.10825        0.53583
 BRILLOUIN|    97           0.00391        0.31250       -0.25259        0.43376
 BRILLOUIN|    98           0.00391        0.31250       -0.25259        0.28067
 BRILLOUIN|    99           0.00391        0.31250       -0.25259        0.12758
 BRILLOUIN|   100           0.00391        0.31250       -0.25259       -0.02552
 BRILLOUIN|   101           0.00391        0.31250       -0.25259       -0.17861
 BRILLOUIN|   102           0.00391        0.31250       -0.25259       -0.33170
 BRILLOUIN|   103           0.00391        0.31250       -0.25259       -0.48480
 BRILLOUIN|   104           0.00391        0.31250       -0.25259        0.58686
 BRILLOUIN|   105           0.00391        0.31250       -0.39693        0.48480
 BRILLOUIN|   106           0.00391        0.31250       -0.39693        0.33170
 BRILLOUIN|   107           0.00391        0.31250       -0.39693        0.17861
 BRILLOUIN|   108           0.00391        0.31250       -0.39693        0.02552
 BRILLOUIN|   109           0.00391        0.31250       -0.39693       -0.12758
 BRILLOUIN|   110           0.00391        0.31250       -0.39693       -0.28067
 BRILLOUIN|   111           0.00391        0.31250       -0.39693       -0.43376
 BRILLOUIN|   112           0.00391       -0.68750        0.18042       -0.17861
 BRILLOUIN|   113           0.00391        0.31250        0.61344        0.12758
 BRILLOUIN|   114           0.00391        0.31250        0.61344       -0.02552
 BRILLOUIN|   115           0.00391        0.31250       -0.54127        0.22964
 BRILLOUIN|   116           0.00391        0.31250       -0.54127        0.07655
 BRILLOUIN|   117           0.00391        0.31250       -0.54127       -0.07655
 BRILLOUIN|   118           0.00391        0.31250       -0.54127       -0.22964
 BRILLOUIN|   119           0.00391       -0.68750        0.03608        0.02551
 BRILLOUIN|   120           0.00391       -0.68750        0.03608       -0.12758
 BRILLOUIN|   121           0.00391        0.31250        0.46910        0.17861
 BRILLOUIN|   122           0.00391        0.31250        0.46910        0.02552
 BRILLOUIN|   123           0.00391        0.31250        0.46910       -0.12758
 BRILLOUIN|   124           0.00391        0.31250        0.46910       -0.28067
 BRILLOUIN|   125           0.00391        0.31250        0.46910       -0.43376
 BRILLOUIN|   126           0.00391       -0.68750       -0.10825        0.22964
 BRILLOUIN|   127           0.00391       -0.68750       -0.10825        0.07655
 BRILLOUIN|   128           0.00391        0.31250        0.46910        0.33170
 BRILLOUIN|   129           0.00391        0.18750        0.39693        0.28067
 BRILLOUIN|   130           0.00391        0.18750        0.39693        0.12758
 BRILLOUIN|   131           0.00391        0.18750        0.39693       -0.02552
 BRILLOUIN|   132           0.00391        0.18750        0.39693       -0.17861
 BRILLOUIN|   133           0.00391        0.18750        0.39693       -0.33170
 BRILLOUIN|   134           0.00391        0.18750        0.39693       -0.48480
 BRILLOUIN|   135           0.00391        0.18750        0.39693        0.58686
 BRILLOUIN|   136           0.00391        0.18750        0.39693        0.43376
 BRILLOUIN|   137           0.00391        0.18750        0.25259        0.33170
 BRILLOUIN|   138           0.00391        0.18750        0.25259        0.17861
 BRILLOUIN|   139           0.00391        0.18750        0.25259        0.02552
 BRILLOUIN|   140           0.00391        0.18750        0.25259       -0.12758
 BRILLOUIN|   141           0.00391        0.18750        0.25259       -0.28067
 BRILLOUIN|   142           0.00391        0.18750        0.25259       -0.43376
 BRILLOUIN|   143           0.00391        0.18750        0.25259       -0.58686
 BRILLOUIN|   144           0.00391        0.18750        0.25259        0.48480
 BRILLOUIN|   145           0.00391        0.18750        0.10825        0.38273
 BRILLOUIN|   146           0.00391        0.18750        0.10825        0.22964
 BRILLOUIN|   147           0.00391        0.18750        0.10825        0.07655
 BRILLOUIN|   148           0.00391        0.18750        0.10825       -0.07655
 BRILLOUIN|   149           0.00391        0.18750        0.10825       -0.22964
 BRILLOUIN|   150           0.00391        0.18750        0.10825       -0.38273
 BRILLOUIN|   151           0.00391        0.18750        0.10825       -0.53583
 BRILLOUIN|   152           0.00391        0.18750        0.10825        0.53583
 BRILLOUIN|   153           0.00391        0.18750       -0.03608        0.43376
 BRILLOUIN|   154           0.00391        0.18750       -0.03608        0.28067
 BRILLOUIN|   155           0.00391        0.18750       -0.03608        0.12758
 BRILLOUIN|   156           0.00391        0.18750       -0.03608       -0.02552
 BRILLOUIN|   157           0.00391        0.18750       -0.03608       -0.17861
 BRILLOUIN|   158           0.00391        0.18750       -0.03608       -0.33170
 BRILLOUIN|   159           0.00391        0.18750       -0.03608       -0.48480
 BRILLOUIN|   160           0.00391        0.18750       -0.03608        0.58686
 BRILLOUIN|   161           0.00391        0.18750       -0.18042        0.48480
 BRILLOUIN|   162           0.00391        0.18750       -0.18042        0.33170
 BRILLOUIN|   163           0.00391        0.18750       -0.18042        0.17861
 BRILLOUIN|   164           0.00391        0.18750       -0.18042        0.02552
 BRILLOUIN|   165           0.00391        0.18750       -0.18042       -0.12758
 BRILLOUIN|   166           0.00391        0.18750       -0.18042       -0.28067
 BRILLOUIN|   167           0.00391        0.18750       -0.18042       -0.43376
 BRILLOUIN|   168           0.00391        0.18750       -0.18042       -0.58686
 BRILLOUIN|   169           0.00391        0.18750       -0.32476        0.53583
 BRILLOUIN|   170           0.00391        0.18750       -0.32476        0.38273
 BRILLOUIN|   171           0.00391        0.18750       -0.32476        0.22964
 BRILLOUIN|   172           0.00391        0.18750       -0.32476        0.07655
 BRILLOUIN|   173           0.00391        0.18750       -0.32476       -0.07655
 BRILLOUIN|   174           0.00391        0.18750       -0.32476       -0.22964
 BRILLOUIN|   175           0.00391        0.18750       -0.32476       -0.38273
 BRILLOUIN|   176           0.00391        0.18750       -0.32476       -0.53583
 BRILLOUIN|   177           0.00391        0.18750        0.68560        0.17861
 BRILLOUIN|   178           0.00391        0.18750       -0.46910        0.43376
 BRILLOUIN|   179           0.00391        0.18750       -0.46910        0.28067
 BRILLOUIN|   180           0.00391        0.18750       -0.46910        0.12758
 BRILLOUIN|   181           0.00391        0.18750       -0.46910       -0.02552
 BRILLOUIN|   182           0.00391        0.18750       -0.46910       -0.17861
 BRILLOUIN|   183           0.00391        0.18750       -0.46910       -0.33170
 BRILLOUIN|   184           0.00391        0.18750       -0.46910       -0.48480
 BRILLOUIN|   185           0.00391        0.18750        0.54127        0.22964
 BRILLOUIN|   186           0.00391        0.18750        0.54127        0.07655
 BRILLOUIN|   187           0.00391        0.18750        0.54127       -0.07655
 BRILLOUIN|   188           0.00391        0.18750        0.54127       -0.22964
 BRILLOUIN|   189           0.00391        0.18750       -0.61343        0.02552
 BRILLOUIN|   190           0.00391        0.18750       -0.61343       -0.12758
 BRILLOUIN|   191           0.00391        0.18750       -0.61343       -0.28067
 BRILLOUIN|   192           0.00391        0.18750        0.54127        0.38273
 BRILLOUIN|   193           0.00391        0.06250        0.46910        0.33170
 BRILLOUIN|   194           0.00391        0.06250        0.46910        0.17861
 BRILLOUIN|   195           0.00391        0.06250        0.46910        0.02552
 BRILLOUIN|   196           0.00391        0.06250        0.46910       -0.12758
 BRILLOUIN|   197           0.00391        0.06250        0.46910       -0.28067
 BRILLOUIN|   198           0.00391        0.06250        0.46910       -0.43376
 BRILLOUIN|   199           0.00391        0.06250       -0.68560       -0.17861
 BRILLOUIN|   200           0.00391        0.06250        0.46910        0.48480
 BRILLOUIN|   201           0.00391        0.06250        0.32476        0.38273
 BRILLOUIN|   202           0.00391        0.06250        0.32476        0.22964
 BRILLOUIN|   203           0.00391        0.06250        0.32476        0.07655
 BRILLOUIN|   204           0.00391        0.06250        0.32476       -0.07655
 BRILLOUIN|   205           0.00391        0.06250        0.32476       -0.22964
 BRILLOUIN|   206           0.00391        0.06250        0.32476       -0.38273
 BRILLOUIN|   207           0.00391        0.06250        0.32476       -0.53583
 BRILLOUIN|   208           0.00391        0.06250        0.32476        0.53583
 BRILLOUIN|   209           0.00391        0.06250        0.18042        0.43376
 BRILLOUIN|   210           0.00391        0.06250        0.18042        0.28067
 BRILLOUIN|   211           0.00391        0.06250        0.18042        0.12758
 BRILLOUIN|   212           0.00391        0.06250        0.18042       -0.02552
 BRILLOUIN|   213           0.00391        0.06250        0.18042       -0.17861
 BRILLOUIN|   214           0.00391        0.06250        0.18042       -0.33170
 BRILLOUIN|   215           0.00391        0.06250        0.18042       -0.48480
 BRILLOUIN|   216           0.00391        0.06250        0.18042        0.58686
 BRILLOUIN|   217           0.00391        0.06250        0.03608        0.48480
 BRILLOUIN|   218           0.00391        0.06250        0.03608        0.33170
 BRILLOUIN|   219           0.00391        0.06250        0.03608        0.17861
 BRILLOUIN|   220           0.00391        0.06250        0.03608        0.02552
 BRILLOUIN|   221           0.00391        0.06250        0.03608       -0.12758
 BRILLOUIN|   222           0.00391        0.06250        0.03608       -0.28067
 BRILLOUIN|   223           0.00391        0.06250        0.03608       -0.43376
 BRILLOUIN|   224           0.00391        0.06250        0.03608       -0.58686
 BRILLOUIN|   225           0.00391        0.06250       -0.10825        0.53583
 BRILLOUIN|   226           0.00391        0.06250       -0.10825        0.38273
 BRILLOUIN|   227           0.00391        0.06250       -0.10825        0.22964
 BRILLOUIN|   228           0.00391        0.06250       -0.10825        0.07655
 BRILLOUIN|   229           0.00391        0.06250       -0.10825       -0.07655
 BRILLOUIN|   230           0.00391        0.06250       -0.10825       -0.22964
 BRILLOUIN|   231           0.00391        0.06250       -0.10825       -0.38273
 BRILLOUIN|   232           0.00391        0.06250       -0.10825       -0.53583
 BRILLOUIN|   233           0.00391        0.06250       -0.25259        0.58686
 BRILLOUIN|   234           0.00391        0.06250       -0.25259        0.43376
 BRILLOUIN|   235           0.00391        0.06250       -0.25259        0.28067
 BRILLOUIN|   236           0.00391        0.06250       -0.25259        0.12758
 BRILLOUIN|   237           0.00391        0.06250       -0.25259       -0.02552
 BRILLOUIN|   238           0.00391        0.06250       -0.25259       -0.17861
 BRILLOUIN|   239           0.00391        0.06250       -0.25259       -0.33170
 BRILLOUIN|   240           0.00391        0.06250       -0.25259       -0.48480
 BRILLOUIN|   241           0.00391        0.06250       -0.39693       -0.58686
 BRILLOUIN|   242           0.00391        0.06250       -0.39693        0.48480
 BRILLOUIN|   243           0.00391        0.06250       -0.39693        0.33170
 BRILLOUIN|   244           0.00391        0.06250       -0.39693        0.17861
 BRILLOUIN|   245           0.00391        0.06250       -0.39693        0.02552
 BRILLOUIN|   246           0.00391        0.06250       -0.39693       -0.12758
 BRILLOUIN|   247           0.00391        0.06250       -0.39693       -0.28067
 BRILLOUIN|   248           0.00391        0.06250       -0.39693       -0.43376
 BRILLOUIN|   249           0.00391        0.06250        0.61343        0.28067
 BRILLOUIN|   250           0.00391        0.06250        0.61343        0.12758
 BRILLOUIN|   251           0.00391        0.06250        0.61343       -0.02552
 BRILLOUIN|   252           0.00391        0.06250       -0.54127        0.22964
 BRILLOUIN|   253           0.00391        0.06250       -0.54127        0.07655
 BRILLOUIN|   254           0.00391        0.06250       -0.54127       -0.07655
 BRILLOUIN|   255           0.00391        0.06250       -0.54127       -0.22964
 BRILLOUIN|   256           0.00391        0.06250       -0.54127       -0.38273
 *******************************************************************************

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 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000 - 2016)           **
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 *******************************************************************************

 *** WARNING in qs_environment.F:1052 :: More added MOs requested than ***
 *** available. The full set of unoccupied MOs will be used.           ***


 DFT| Spin restricted Kohn-Sham (RKS) calculation                            RKS
 DFT| Multiplicity                                                             1
 DFT| Number of spin states                                                    1
 DFT| Charge                                                                   0
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                                  NONE
 DFT| XC derivatives                                                          PW
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| PBE:
 FUNCTIONAL| PBEsol, J.P. Perdew et al., Phys. Rev. Letter, vol 100,n 13, p. 136
 FUNCTIONAL| 406, (2008) {spin unpolarized}                                     
 vdW POTENTIAL|                                                   Pair Potential
 vdW POTENTIAL|          DFT-D3 (Version 3.1)
 vdW POTENTIAL|          Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
 vdW POTENTIAL|          Zero Damping
 vdW POTENTIAL|          Cutoff Radius [Bohr]:                             22.68
 vdW POTENTIAL|          s6 Scaling Factor:                               1.0000
 vdW POTENTIAL|          sr6 Scaling Factor:                              1.3450
 vdW POTENTIAL|          s8 Scaling Factor:                               0.6120
 vdW POTENTIAL|          Cutoff for CN calculation:                   0.1000E-05

 QS| Method:                                                                GAPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    5
 QS| Density cutoff [a.u.]:                                                325.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               325.0
 QS|                           2) grid level                               108.3
 QS|                           3) grid level                                36.1
 QS|                           4) grid level                                12.0
 QS|                           5) grid level                                 4.0
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        25.0
 QS| Consistent realspace mapping and integration 
 QS| Interaction thresholds: eps_pgf_orb:                                1.0E-07
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-16
 QS|                         eps_rho_gspace:                             1.0E-14
 QS|                         eps_rho_rspace:                             1.0E-14
 QS|                         eps_gvg_rspace:                             1.0E-07
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   1.0E-09
 QS| GAPW|                   eps_fit:                                    1.0E-04
 QS| GAPW|                   eps_iso:                                    1.0E-12
 QS| GAPW|                   eps_svd:                                    1.0E-08
 QS| GAPW|                   eps_cpc:                                    1.0E-14
 QS| GAPW|   atom-r-grid: quadrature:                 GC_LOG                        
 QS| GAPW|      atom-s-grid:  max l :                                          4
 QS| GAPW|      max_l_rho0 :                                                   2


 ATOMIC KIND INFORMATION

  1. Atomic kind: Na                                    Number of atoms:       2

     Orbital Basis Set                                     DZVP-MOLOPT-SR-GTH-q9

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                7
       Number of Cartesian basis functions:                                    9
       Number of spherical basis functions:                                    9
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               23.518801       0.288931
                                                        11.135656       0.787174
                                                         4.647814      -0.190850
                                                         1.866708      -0.573823
                                                         0.734684      -0.276866
                                                         0.275673      -0.024211
                                                         0.049895      -0.000019

                          1       2    3s               23.518801       0.039212
                                                        11.135656       0.138585
                                                         4.647814      -0.048916
                                                         1.866708      -0.102378
                                                         0.734684      -0.139633
                                                         0.275673       0.012767
                                                         0.049895       0.077569

                          1       3    4s               23.518801       0.303698
                                                        11.135656      -0.548845
                                                         4.647814       0.534441
                                                         1.866708      -0.220920
                                                         0.734684       0.980584
                                                         0.275673      -0.653367
                                                         0.049895       0.063703

                          1       4    3px              23.518801      -2.919466
                                                        11.135656      -2.855941
                                                         4.647814      -2.579491
                                                         1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067
                          1       4    3py              23.518801      -2.919466
                                                        11.135656      -2.855941
                                                         4.647814      -2.579491
                                                         1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067
                          1       4    3pz              23.518801      -2.919466
                                                        11.135656      -2.855941
                                                         4.647814      -2.579491
                                                         1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067

                          1       5    4px              23.518801      -0.381914
                                                        11.135656      -0.488169
                                                         4.647814      -0.407378
                                                         1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563
                          1       5    4py              23.518801      -0.381914
                                                        11.135656      -0.488169
                                                         4.647814      -0.407378
                                                         1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563
                          1       5    4pz              23.518801      -0.381914
                                                        11.135656      -0.488169
                                                         4.647814      -0.407378
                                                         1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563

     The atoms of this atomic kind are PAW atoms (GAPW):
       Hard Gaussian function radius:                                      1.512
       Rho0 radius:                                                        1.512
       Maximum GTO radius used for PAW projector construction:            24.566

     GAPW Soft Basis Set                              DZVP-MOLOPT-SR-GTH-q9_soft

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                4
       Number of Cartesian basis functions:                                    9
       Number of spherical basis functions:                                    9
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                1.866708      -0.573823
                                                         0.734684      -0.276866
                                                         0.275673      -0.024211
                                                         0.049895      -0.000019

                          1       2    3s                1.866708      -0.102378
                                                         0.734684      -0.139633
                                                         0.275673       0.012767
                                                         0.049895       0.077569

                          1       3    4s                1.866708      -0.220920
                                                         0.734684       0.980584
                                                         0.275673      -0.653367
                                                         0.049895       0.063703

                          1       4    3px               1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067
                          1       4    3py               1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067
                          1       4    3pz               1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067

                          1       5    4px               1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563
                          1       5    4py               1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563
                          1       5    4pz               1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563

     Potential information for                                        GTH-PBE-q9

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               8.937631
       Electronic configuration (s p d ...):                               3   6

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.236523    0.295105   -0.913885

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.143560   34.601492
                   1    0.129932  -14.277462

  2. Atomic kind: S                                     Number of atoms:       1

     Orbital Basis Set                                        TZVP-MOLOPT-GTH-q6

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               7
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   18
       Number of spherical basis functions:                                   17
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                3.817591       0.157264
                                                         2.362752      -0.510082
                                                         0.861004      -0.067545
                                                         0.417525       0.341507
                                                         0.181514       0.065073
                                                         0.070571       0.000166

                          1       2    3s                3.817591      -0.204385
                                                         2.362752       0.558740
                                                         0.861004       0.301625
                                                         0.417525      -0.627222
                                                         0.181514       0.190853
                                                         0.070571       0.080605

                          1       3    4s                3.817591      -1.028748
                                                         2.362752       1.936036
                                                         0.861004       0.140522
                                                         0.417525      -0.138514
                                                         0.181514       0.081374
                                                         0.070571      -0.058475

                          1       4    3px               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588
                          1       4    3py               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588
                          1       4    3pz               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588

                          1       5    4px               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489
                          1       5    4py               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489
                          1       5    4pz               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489

                          1       6    5px               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715
                          1       6    5py               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715
                          1       6    5pz               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715

                          1       7    4dx2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330
                          1       7    4dxy              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dxz              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dy2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330
                          1       7    4dyz              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dz2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330

     The atoms of this atomic kind are PAW atoms (GAPW):
       Hard Gaussian function radius:                                      1.512
       Rho0 radius:                                                        1.512
       Maximum GTO radius used for PAW projector construction:            24.566

     GAPW Soft Basis Set                                 TZVP-MOLOPT-GTH-q6_soft

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               7
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   18
       Number of spherical basis functions:                                   17
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                3.817591       0.157264
                                                         2.362752      -0.510082
                                                         0.861004      -0.067545
                                                         0.417525       0.341507
                                                         0.181514       0.065073
                                                         0.070571       0.000166

                          1       2    3s                3.817591      -0.204385
                                                         2.362752       0.558740
                                                         0.861004       0.301625
                                                         0.417525      -0.627222
                                                         0.181514       0.190853
                                                         0.070571       0.080605

                          1       3    4s                3.817591      -1.028748
                                                         2.362752       1.936036
                                                         0.861004       0.140522
                                                         0.417525      -0.138514
                                                         0.181514       0.081374
                                                         0.070571      -0.058475

                          1       4    3px               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588
                          1       4    3py               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588
                          1       4    3pz               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588

                          1       5    4px               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489
                          1       5    4py               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489
                          1       5    4pz               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489

                          1       6    5px               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715
                          1       6    5py               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715
                          1       6    5pz               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715

                          1       7    4dx2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330
                          1       7    4dxy              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dxz              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dy2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330
                          1       7    4dyz              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dz2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330

     Potential information for                                        GTH-PBE-q6

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               2.834467
       Electronic configuration (s p d ...):                               2   4

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.420000   -5.986260

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.364820   13.143544   -4.241830
                                   -4.241830    5.476180
                   1    0.409480    3.700891


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   2
                             - Atoms:                                          3
                             - Shell sets:                                     3
                             - Shells:                                        17
                             - Primitive Cartesian functions:                 20
                             - Cartesian basis functions:                     36
                             - Spherical basis functions:                     35

  Maximum angular momentum of- Orbital basis functions:                        2
                             - Local part of the GTH pseudopotential:          2
                             - Non-local part of the GTH pseudopotential:      2


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 Na  11    2.323233    1.341320    0.948455      9.00      22.9898
       2     1 Na  11    6.969697    4.023960    2.845365      9.00      22.9898
       3     2 S   16    0.000000    0.000000    0.000000      6.00      32.0650




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                              30
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        5.00E-06
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        added MOs                                        23    0
                        --------------------------------------------------------
                        Mixing method:                            BROYDEN_MIXING
                                                charge density mixing in g-space
                        --------------------------------------------------------
                        Smear method:                                FERMI_DIRAC
                        Electronic temperature [K]:                        300.0
                        Electronic temperature [a.u.]:                  9.50E-04
                        Accuracy threshold:                             1.00E-10
                        --------------------------------------------------------
                        No outer SCF

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    325.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.1282E-02     Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5832.0        5832        5832
 PW_GRID|   G-Rays                                  81.0          81          81
 PW_GRID|   Real Space Points                     5832.0       10368        5184

 PW_GRID| Information for grid number                                          2
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    108.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -21      20                Points:          42
 PW_GRID|   Bounds   2            -21      20                Points:          42
 PW_GRID|   Bounds   3            -21      20                Points:          42
 PW_GRID| Volume element (a.u.^3)  0.6461E-02     Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1157.6        1176        1134
 PW_GRID|   G-Rays                                  27.6          28          27
 PW_GRID|   Real Space Points                     1157.6        1512        1050

 PW_GRID| Information for grid number                                          3
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     36.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.3463E-01     Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              216.0         240         192
 PW_GRID|   G-Rays                                   9.0          10           8
 PW_GRID|   Real Space Points                      216.0         216         216

 PW_GRID| Information for grid number                                          4
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     12.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       6                Points:          14
 PW_GRID|   Bounds   2             -7       6                Points:          14
 PW_GRID|   Bounds   3             -7       6                Points:          14
 PW_GRID| Volume element (a.u.^3)  0.1744         Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               42.9          56          28
 PW_GRID|   G-Rays                                   3.1           4           2
 PW_GRID|   Real Space Points                       42.9          56          14

 PW_GRID| Information for grid number                                          5
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      4.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -3       3                Points:           7
 PW_GRID|   Bounds   2             -3       3                Points:           7
 PW_GRID|   Bounds   3             -3       3                Points:           7
 PW_GRID| Volume element (a.u.^3)   1.396         Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                5.4          14           0
 PW_GRID|   G-Rays                                   0.8           2           0
 PW_GRID|   Real Space Points                        5.4           7           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -21      20                Points:          42
 RS_GRID|   Bounds   2            -21      20                Points:          42
 RS_GRID|   Bounds   3            -21      20                Points:          42
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1             -7       6                Points:          14
 RS_GRID|   Bounds   2             -7       6                Points:          14
 RS_GRID|   Bounds   3             -7       6                Points:          14
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          5
 RS_GRID|   Bounds   1             -3       3                Points:           7
 RS_GRID|   Bounds   2             -3       3                Points:           7
 RS_GRID|   Bounds   3             -3       3                Points:           7
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE PARTICLES (ROWS)
              Process row      Number of particles         Number of matrix rows
                        0                        1                            -1
                        1                        1                            -1
                        2                        0                            -1
                        3                        1                            -1
                        4                        0                            -1
                        5                        0                            -1
                        6                        0                            -1
                        7                        0                            -1
                      Sum                        3                            -1

 DISTRIBUTION OF THE PARTICLES (COLUMNS)
              Process col      Number of particles      Number of matrix columns
                        0                        1                            -1
                        1                        1                            -1
                        2                        0                            -1
                        3                        1                            -1
                        4                        0                            -1
                        5                        0                            -1
                        6                        0                            -1
                        7                        0                            -1
                      Sum                        3                            -1
 
 KPOINTS| Number of kpoint groups                                              1
 KPOINTS| Size of each kpoint group                                           64
 KPOINTS| Number of kpoints per group                                        256

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 CELL| Volume [angstrom^3]:                                               70.934
 CELL| Vector a [angstrom]:       4.646     0.000     0.000    |a| =       4.646
 CELL| Vector b [angstrom]:       2.323     4.024     0.000    |b| =       4.646
 CELL| Vector c [angstrom]:       2.323     1.341     3.794    |c| =       4.646
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                     TRICLINIC
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         815744          cutoff [a.u.]          325.00
 count for grid        2:         557760          cutoff [a.u.]          108.33
 count for grid        3:         354560          cutoff [a.u.]           36.11
 count for grid        4:         164800          cutoff [a.u.]           12.04
 count for grid        5:          53760          cutoff [a.u.]            4.01
 total gridlevel count  :        1946624

 PW_GRID| Information for grid number                                          6
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    325.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.1282E-02     Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5832.0        5832        5832
 PW_GRID|   G-Rays                                  81.0          81          81
 PW_GRID|   Real Space Points                     5832.0       10368        5184

 PW_GRID| Information for grid number                                          7
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    108.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -21      20                Points:          42
 PW_GRID|   Bounds   2            -21      20                Points:          42
 PW_GRID|   Bounds   3            -21      20                Points:          42
 PW_GRID| Volume element (a.u.^3)  0.6461E-02     Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1157.6        1176        1134
 PW_GRID|   G-Rays                                  27.6          28          27
 PW_GRID|   Real Space Points                     1157.6        1512        1050

 PW_GRID| Information for grid number                                          8
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     36.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.3463E-01     Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              216.0         240         192
 PW_GRID|   G-Rays                                   9.0          10           8
 PW_GRID|   Real Space Points                      216.0         216         216

 PW_GRID| Information for grid number                                          9
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     12.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       6                Points:          14
 PW_GRID|   Bounds   2             -7       6                Points:          14
 PW_GRID|   Bounds   3             -7       6                Points:          14
 PW_GRID| Volume element (a.u.^3)  0.1744         Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               42.9          56          28
 PW_GRID|   G-Rays                                   3.1           4           2
 PW_GRID|   Real Space Points                       42.9          56          14

 PW_GRID| Information for grid number                                         10
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      4.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -3       3                Points:           7
 PW_GRID|   Bounds   2             -3       3                Points:           7
 PW_GRID|   Bounds   3             -3       3                Points:           7
 PW_GRID| Volume element (a.u.^3)   1.396         Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                5.4          14           0
 PW_GRID|   G-Rays                                   0.8           2           0
 PW_GRID|   Real Space Points                        5.4           7           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          6
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          7
 RS_GRID|   Bounds   1            -21      20                Points:          42
 RS_GRID|   Bounds   2            -21      20                Points:          42
 RS_GRID|   Bounds   3            -21      20                Points:          42
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          8
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          9
 RS_GRID|   Bounds   1             -7       6                Points:          14
 RS_GRID|   Bounds   2             -7       6                Points:          14
 RS_GRID|   Bounds   3             -7       6                Points:          14
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         10
 RS_GRID|   Bounds   1             -3       3                Points:           7
 RS_GRID|   Bounds   2             -3       3                Points:           7
 RS_GRID|   Bounds   3             -3       3                Points:           7
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1981
              Total number of matrix elements:                            252189
              Average number of particle pairs:                               31
              Maximum number of particle pairs:                              381
              Average number of matrix element:                             3941
              Maximum number of matrix elements:                           65025


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                35

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Na

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426094
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451424
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0489473214        4.9510526786
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.9728750989      -22.0218224204
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000000000
  Total charge density (r-space):               0.0000000000
  Total Rho_soft + Rho0_soft (g-space):        -0.0000001789

     1 NoMix/Diag. 0.20E+00   16.0     0.97249543      -104.5778074321 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0481277791        4.9518722209
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.6184563766      -21.6633062030
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032779527
  Total charge density (r-space):              -0.0032779527
  Total Rho_soft + Rho0_soft (g-space):        -0.0032781317

     2 Broy./Diag. 0.20E+00   16.5     0.06803761      -104.0647539577  5.13E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0444256728        4.9555743272
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.8620607484      -21.9035232945
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0029631267
  Total charge density (r-space):              -0.0029631267
  Total Rho_soft + Rho0_soft (g-space):        -0.0029633056

     3 Broy./Diag. 0.20E+00   16.5     0.12201867      -104.3535673306 -2.89E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0320270291        4.9679729709
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3308836116      -22.3596279657
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032826750
  Total charge density (r-space):              -0.0032826750
  Total Rho_soft + Rho0_soft (g-space):        -0.0032828537

     4 Broy./Diag. 0.20E+00   16.5     0.03012480      -104.5519662073 -1.98E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0281230647        4.9718769353
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.2610575110      -22.2913108517
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9978697239
  Total charge density (r-space):               0.0021302761
  Total Rho_soft + Rho0_soft (g-space):         0.0021300973

     5 Broy./Diag. 0.20E+00   16.5     0.01191849      -104.4560711944  9.59E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275474777        4.9724525223
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3246514311      -22.3511158850
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0010830237
  Total charge density (r-space):              -0.0010830237
  Total Rho_soft + Rho0_soft (g-space):        -0.0010832025

     6 Broy./Diag. 0.20E+00   16.5     0.00287539      -104.4964957264 -4.04E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271895568        4.9728104432
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3216174490      -22.3496233458
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9991836601
  Total charge density (r-space):               0.0008163399
  Total Rho_soft + Rho0_soft (g-space):         0.0008161612

     7 Broy./Diag. 0.20E+00   16.5     0.00104909      -104.5010876142 -4.59E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271202453        4.9728797547
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3264827274      -22.3539583009
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9996446718
  Total charge density (r-space):               0.0003553282
  Total Rho_soft + Rho0_soft (g-space):         0.0003551495

     8 Broy./Diag. 0.20E+00   16.5     0.00066258      -104.5022377545 -1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275172055        4.9724827945
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3250382134      -22.3527298625
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9998255564
  Total charge density (r-space):               0.0001744436
  Total Rho_soft + Rho0_soft (g-space):         0.0001742649

     9 Broy./Diag. 0.20E+00   16.5     0.00021506      -104.5010859504  1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276432754        4.9723567246
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3257386312      -22.3533323720
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000495345
  Total charge density (r-space):              -0.0000495345
  Total Rho_soft + Rho0_soft (g-space):        -0.0000497133

    10 Broy./Diag. 0.20E+00   16.5     0.00007478      -104.5014322229 -3.46E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276421837        4.9723578163
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3256364594      -22.3532700819
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000085611
  Total charge density (r-space):              -0.0000085611
  Total Rho_soft + Rho0_soft (g-space):        -0.0000087399

    11 Broy./Diag. 0.20E+00   16.5     0.00002791      -104.5014319654  2.57E-07

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276345043        4.9723654957
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3256511231      -22.3532698522
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000157752
  Total charge density (r-space):              -0.0000157752
  Total Rho_soft + Rho0_soft (g-space):        -0.0000159540

    12 Broy./Diag. 0.20E+00   16.5     0.00001171      -104.5014230480  8.92E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276247326        4.9723752674
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3256309758      -22.3532560330
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999996754
  Total charge density (r-space):               0.0000003246
  Total Rho_soft + Rho0_soft (g-space):         0.0000001459

    13 Broy./Diag. 0.20E+00   16.5     0.00000277      -104.5014207487  2.30E-06

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -19.0276247326        4.9723752674
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3256309758      -22.3532560330
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999996754
  Total charge density (r-space):               0.0000003246
  Total Rho_soft + Rho0_soft (g-space):         0.0000001459

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     64.97212961963510
  Hartree energy:                                              48.90248031117243
  Exchange-correlation energy:                                 -9.90109545130659
  Dispersion energy:                                           -0.01639840104187

  GAPW| Exc from hard and soft atomic rho1:                    -6.36739955121272
  GAPW| local Eh = 1 center integrals:                         15.30139669352987
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.08092177843507

  Total energy:                                              -104.50142074869451

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.314994                              0.685006
       2     Na       1          8.314994                              0.685006
       3     S        2          7.370013                             -1.370013
 # Total charge                             24.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.523                        -0.523
      2       Na     1       9.000          9.523                        -0.523
      3       S      2       6.000          4.954                         1.046

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276233074        4.9723766926
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3256340328      -22.3532575690
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999997712
  Total charge density (r-space):               0.0000002288
  Total Rho_soft + Rho0_soft (g-space):         0.0000000500


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.501423554885605


 STRESS TENSOR [GPa]

            X               Y               Z
  X       0.08774433      0.21088459      0.07822426
  Y       0.21088459     -0.10951065      0.09668456
  Z       0.07822426      0.09668456     -0.13557277

  1/3 Trace(stress tensor):  -5.24463611E-02

  Det(stress tensor)      :   1.03716914E-02


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -0.26006834     -0.15483664      0.25756590

         -0.41532067     -0.44190556      0.79512780
          0.82619428      0.18253582      0.53299502
         -0.38067277      0.87829388      0.28928895

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5014235549
  Internal Pressure [bar]    =      -524.4636109724
  Used time                  =              221.425
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

 CELL| Volume [angstrom^3]:                                               70.906
 CELL| Vector a [angstrom]:       4.646     0.000     0.000    |a| =       4.646
 CELL| Vector b [angstrom]:       2.323     4.024     0.000    |b| =       4.646
 CELL| Vector c [angstrom]:       2.323     1.341     3.793    |c| =       4.646
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                     TRICLINIC
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         815758          cutoff [a.u.]          325.00
 count for grid        2:         559173          cutoff [a.u.]          108.33
 count for grid        3:         356269          cutoff [a.u.]           36.11
 count for grid        4:         166857          cutoff [a.u.]           12.04
 count for grid        5:          55741          cutoff [a.u.]            4.01
 total gridlevel count  :        1953798

 PW_GRID| Information for grid number                                         39
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    325.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.1282E-02     Volume (a.u.^3)       478.4961
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5832.0        5832        5832
 PW_GRID|   G-Rays                                  81.0          81          81
 PW_GRID|   Real Space Points                     5832.0       10368        5184

 PW_GRID| Information for grid number                                         40
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    108.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -21      20                Points:          42
 PW_GRID|   Bounds   2            -21      20                Points:          42
 PW_GRID|   Bounds   3            -21      20                Points:          42
 PW_GRID| Volume element (a.u.^3)  0.6458E-02     Volume (a.u.^3)       478.4961
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1157.6        1176        1134
 PW_GRID|   G-Rays                                  27.6          28          27
 PW_GRID|   Real Space Points                     1157.6        1512        1050

 PW_GRID| Information for grid number                                         41
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     36.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.3461E-01     Volume (a.u.^3)       478.4961
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              216.0         240         192
 PW_GRID|   G-Rays                                   9.0          10           8
 PW_GRID|   Real Space Points                      216.0         216         216

 PW_GRID| Information for grid number                                         42
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     12.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       6                Points:          14
 PW_GRID|   Bounds   2             -7       6                Points:          14
 PW_GRID|   Bounds   3             -7       6                Points:          14
 PW_GRID| Volume element (a.u.^3)  0.1744         Volume (a.u.^3)       478.4961
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               42.9          56          28
 PW_GRID|   G-Rays                                   3.1           4           2
 PW_GRID|   Real Space Points                       42.9          56          14

 PW_GRID| Information for grid number                                         43
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      4.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -3       3                Points:           7
 PW_GRID|   Bounds   2             -3       3                Points:           7
 PW_GRID|   Bounds   3             -3       3                Points:           7
 PW_GRID| Volume element (a.u.^3)   1.395         Volume (a.u.^3)       478.4961
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                5.4          14           0
 PW_GRID|   G-Rays                                   0.8           2           0
 PW_GRID|   Real Space Points                        5.4           7           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         39
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         40
 RS_GRID|   Bounds   1            -21      20                Points:          42
 RS_GRID|   Bounds   2            -21      20                Points:          42
 RS_GRID|   Bounds   3            -21      20                Points:          42
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         41
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         42
 RS_GRID|   Bounds   1             -7       6                Points:          14
 RS_GRID|   Bounds   2             -7       6                Points:          14
 RS_GRID|   Bounds   3             -7       6                Points:          14
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         43
 RS_GRID|   Bounds   1             -3       3                Points:           7
 RS_GRID|   Bounds   2             -3       3                Points:           7
 RS_GRID|   Bounds   3             -3       3                Points:           7
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1981
              Total number of matrix elements:                            252189
              Average number of particle pairs:                               31
              Maximum number of particle pairs:                              381
              Average number of matrix element:                             3941
              Maximum number of matrix elements:                           65025


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                35

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Na

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426095
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451425
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0489473214        4.9510526786
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.9756309713      -22.0245782927
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000000000
  Total charge density (r-space):               0.0000000000
  Total Rho_soft + Rho0_soft (g-space):        -0.0000001814

     1 Broy./Diag. 0.20E+00   15.9     0.97243476      -104.5780768119 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0481285775        4.9518714225
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.6214392985      -21.6662931170
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032747591
  Total charge density (r-space):              -0.0032747591
  Total Rho_soft + Rho0_soft (g-space):        -0.0032749404

     2 Broy./Diag. 0.20E+00   16.7     0.06802014      -104.0648425538  5.13E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0444260289        4.9555739711
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.8652048127      -21.9066679895
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0029628521
  Total charge density (r-space):              -0.0029628521
  Total Rho_soft + Rho0_soft (g-space):        -0.0029630335

     3 Broy./Diag. 0.20E+00   16.7     0.12199673      -104.3535947345 -2.89E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0320246774        4.9679753226
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3343740878      -22.3631159116
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032828537
  Total charge density (r-space):              -0.0032828537
  Total Rho_soft + Rho0_soft (g-space):        -0.0032830349

     4 Broy./Diag. 0.20E+00   16.7     0.03010808      -104.5519609703 -1.98E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0281212681        4.9718787319
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.2645473993      -22.2947996216
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9978690459
  Total charge density (r-space):               0.0021309541
  Total Rho_soft + Rho0_soft (g-space):         0.0021307729

     5 Broy./Diag. 0.20E+00   16.7     0.01190274      -104.4561324606  9.58E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275458782        4.9724541218
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3281327223      -22.3545965932
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0010820073
  Total charge density (r-space):              -0.0010820073
  Total Rho_soft + Rho0_soft (g-space):        -0.0010821885

     6 Broy./Diag. 0.20E+00   16.7     0.00287522      -104.4965069610 -4.04E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271887599        4.9728112401
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3250974889      -22.3531027387
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9991835101
  Total charge density (r-space):               0.0008164899
  Total Rho_soft + Rho0_soft (g-space):         0.0008163087

     7 Broy./Diag. 0.20E+00   16.7     0.00104860      -104.5010972320 -4.59E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271196474        4.9728803526
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3299657005      -22.3574405232
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9996448247
  Total charge density (r-space):               0.0003551753
  Total Rho_soft + Rho0_soft (g-space):         0.0003549941

     8 Broy./Diag. 0.20E+00   16.7     0.00066227      -104.5022473539 -1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275165351        4.9724834649
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3285193568      -22.3562103692
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9998255227
  Total charge density (r-space):               0.0001744773
  Total Rho_soft + Rho0_soft (g-space):         0.0001742961

     9 Broy./Diag. 0.20E+00   16.6     0.00021497      -104.5010958903  1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276424589        4.9723575411
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3292198653      -22.3568129150
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000494091
  Total charge density (r-space):              -0.0000494091
  Total Rho_soft + Rho0_soft (g-space):        -0.0000495903

    10 Broy./Diag. 0.20E+00   16.6     0.00007482      -104.5014418009 -3.46E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276413903        4.9723586097
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3291177308      -22.3567506814
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000084397
  Total charge density (r-space):              -0.0000084397
  Total Rho_soft + Rho0_soft (g-space):        -0.0000086209

    11 Broy./Diag. 0.20E+00   16.6     0.00002793      -104.5014416090  1.92E-07

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276336035        4.9723663965
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3291324060      -22.3567504534
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000155560
  Total charge density (r-space):              -0.0000155560
  Total Rho_soft + Rho0_soft (g-space):        -0.0000157372

    12 Broy./Diag. 0.20E+00   16.6     0.00001173      -104.5014326858  8.92E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276239924        4.9723760076
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3291120562      -22.3567364471
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999996015
  Total charge density (r-space):               0.0000003985
  Total Rho_soft + Rho0_soft (g-space):         0.0000002173

    13 Broy./Diag. 0.20E+00   16.6     0.00000280      -104.5014302420  2.44E-06

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -19.0276239924        4.9723760076
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3291120562      -22.3567364471
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999996015
  Total charge density (r-space):               0.0000003985
  Total Rho_soft + Rho0_soft (g-space):         0.0000002173

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     64.97250432339247
  Hartree energy:                                              48.90223901947171
  Exchange-correlation energy:                                 -9.90122468210313
  Dispersion energy:                                           -0.01640483860165

  GAPW| Exc from hard and soft atomic rho1:                    -6.36740354868830
  GAPW| local Eh = 1 center integrals:                         15.30139345398121
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.08104797066429

  Total energy:                                              -104.50143024201843

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.314971                              0.685029
       2     Na       1          8.314971                              0.685029
       3     S        2          7.370058                             -1.370058
 # Total charge                             24.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.523                        -0.523
      2       Na     1       9.000          9.523                        -0.523
      3       S      2       6.000          4.954                         1.046

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276226241        4.9723773759
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3291153645      -22.3567382176
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999997710
  Total charge density (r-space):               0.0000002290
  Total Rho_soft + Rho0_soft (g-space):         0.0000000478


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.501433170781326


 STRESS TENSOR [GPa]

            X               Y               Z
  X       0.10786140      0.21772863      0.08336942
  Y       0.21772863     -0.10387016      0.10129582
  Z       0.08336942      0.10129582     -0.13021070

  1/3 Trace(stress tensor):  -4.20731522E-02

  Det(stress tensor)      :   1.09241840E-02


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -0.25799629     -0.15017567      0.28195251

         -0.40255629     -0.44764267      0.79847634
          0.82683557      0.19648479      0.52700727
         -0.39279940      0.87235874      0.29103069

 --------  Informations at step =     1 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5014331708
  Internal Pressure [bar]    =      -420.7315216613
  Real energy change         =        -0.0000096159
  Predicted change in energy =        -0.0000014332
  Scaling factor             =         0.0000000000
  Step size                  =         0.0025441223
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              222.938

  Convergence check :
  Max. step size             =         0.0025441223
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0013823758
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0001762116
  Conv. limit for gradients  =         0.0004500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000982210
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =      -520.7315216613
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      2
 --------------------------

 CELL| Volume [angstrom^3]:                                               70.825
 CELL| Vector a [angstrom]:       4.644     0.000     0.000    |a| =       4.644
 CELL| Vector b [angstrom]:       2.322     4.022     0.000    |b| =       4.645
 CELL| Vector c [angstrom]:       2.322     1.341     3.792    |c| =       4.644
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                     TRICLINIC
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         815758          cutoff [a.u.]          325.00
 count for grid        2:         559173          cutoff [a.u.]          108.33
 count for grid        3:         356269          cutoff [a.u.]           36.11
 count for grid        4:         166857          cutoff [a.u.]           12.04
 count for grid        5:          55741          cutoff [a.u.]            4.01
 total gridlevel count  :        1953798

 PW_GRID| Information for grid number                                         72
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    325.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.1281E-02     Volume (a.u.^3)       477.9491
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5832.0        5832        5832
 PW_GRID|   G-Rays                                  81.0          81          81
 PW_GRID|   Real Space Points                     5832.0       10368        5184

 PW_GRID| Information for grid number                                         73
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    108.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -21      20                Points:          42
 PW_GRID|   Bounds   2            -21      20                Points:          42
 PW_GRID|   Bounds   3            -21      20                Points:          42
 PW_GRID| Volume element (a.u.^3)  0.6451E-02     Volume (a.u.^3)       477.9491
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1157.6        1176        1134
 PW_GRID|   G-Rays                                  27.6          28          27
 PW_GRID|   Real Space Points                     1157.6        1512        1050

 PW_GRID| Information for grid number                                         74
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     36.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.3457E-01     Volume (a.u.^3)       477.9491
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              216.0         240         192
 PW_GRID|   G-Rays                                   9.0          10           8
 PW_GRID|   Real Space Points                      216.0         216         216

 PW_GRID| Information for grid number                                         75
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     12.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       6                Points:          14
 PW_GRID|   Bounds   2             -7       6                Points:          14
 PW_GRID|   Bounds   3             -7       6                Points:          14
 PW_GRID| Volume element (a.u.^3)  0.1742         Volume (a.u.^3)       477.9491
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               42.9          56          28
 PW_GRID|   G-Rays                                   3.1           4           2
 PW_GRID|   Real Space Points                       42.9          56          14

 PW_GRID| Information for grid number                                         76
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      4.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -3       3                Points:           7
 PW_GRID|   Bounds   2             -3       3                Points:           7
 PW_GRID|   Bounds   3             -3       3                Points:           7
 PW_GRID| Volume element (a.u.^3)   1.393         Volume (a.u.^3)       477.9491
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                5.4          14           0
 PW_GRID|   G-Rays                                   0.8           2           0
 PW_GRID|   Real Space Points                        5.4           7           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         72
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         73
 RS_GRID|   Bounds   1            -21      20                Points:          42
 RS_GRID|   Bounds   2            -21      20                Points:          42
 RS_GRID|   Bounds   3            -21      20                Points:          42
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         74
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         75
 RS_GRID|   Bounds   1             -7       6                Points:          14
 RS_GRID|   Bounds   2             -7       6                Points:          14
 RS_GRID|   Bounds   3             -7       6                Points:          14
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         76
 RS_GRID|   Bounds   1             -3       3                Points:           7
 RS_GRID|   Bounds   2             -3       3                Points:           7
 RS_GRID|   Bounds   3             -3       3                Points:           7
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1981
              Total number of matrix elements:                            252189
              Average number of particle pairs:                               31
              Maximum number of particle pairs:                              381
              Average number of matrix element:                             3941
              Maximum number of matrix elements:                           65025


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                35

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Na

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426094
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451424
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0489473214        4.9510526786
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.9836885521      -22.0326358736
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000000000
  Total charge density (r-space):               0.0000000000
  Total Rho_soft + Rho0_soft (g-space):        -0.0000001843

     1 Broy./Diag. 0.20E+00   16.0     0.97225821      -104.5788601864 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0481308742        4.9518691258
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.6301705834      -21.6750358860
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032655716
  Total charge density (r-space):              -0.0032655716
  Total Rho_soft + Rho0_soft (g-space):        -0.0032657559

     2 Broy./Diag. 0.20E+00   16.8     0.06797011      -104.0650771453  5.14E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0444270121        4.9555729879
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.8744083852      -21.9158733131
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0029620842
  Total charge density (r-space):              -0.0029620842
  Total Rho_soft + Rho0_soft (g-space):        -0.0029622684

     3 Broy./Diag. 0.20E+00   16.8     0.12193554      -104.3536615039 -2.89E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0320180889        4.9679819111
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3445928027      -22.3733274232
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032834683
  Total charge density (r-space):              -0.0032834683
  Total Rho_soft + Rho0_soft (g-space):        -0.0032836524

     4 Broy./Diag. 0.20E+00   16.8     0.03005918      -104.5519410223 -1.98E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0281162421        4.9718837579
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.2747619057      -22.3050112831
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9978668646
  Total charge density (r-space):               0.0021331354
  Total Rho_soft + Rho0_soft (g-space):         0.0021329512

     5 Broy./Diag. 0.20E+00   16.8     0.01185807      -104.4563037684  9.56E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275415276        4.9724584724
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3383256181      -22.3647880978
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0010790479
  Total charge density (r-space):              -0.0010790479
  Total Rho_soft + Rho0_soft (g-space):        -0.0010792320

     6 Broy./Diag. 0.20E+00   16.8     0.00287511      -104.4965347197 -4.02E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271868597        4.9728131403
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3352864965      -22.3632902020
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9991831542
  Total charge density (r-space):               0.0008168458
  Total Rho_soft + Rho0_soft (g-space):         0.0008166617

     7 Broy./Diag. 0.20E+00   16.8     0.00104737      -104.5011203990 -4.59E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271182908        4.9728817092
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3401634855      -22.3676364504
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9996453259
  Total charge density (r-space):               0.0003546741
  Total Rho_soft + Rho0_soft (g-space):         0.0003544900

     8 Broy./Diag. 0.20E+00   16.8     0.00066146      -104.5022705588 -1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275148920        4.9724851080
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3387118915      -22.3664013820
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9998254015
  Total charge density (r-space):               0.0001745985
  Total Rho_soft + Rho0_soft (g-space):         0.0001744144

     9 Broy./Diag. 0.20E+00   16.8     0.00021469      -104.5011200616  1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276404491        4.9723595509
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3394125629      -22.3670039368
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000490752
  Total charge density (r-space):              -0.0000490752
  Total Rho_soft + Rho0_soft (g-space):        -0.0000492593

    10 Broy./Diag. 0.20E+00   16.8     0.00007494      -104.5014648241 -3.45E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276394445        4.9723605555
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3393105514      -22.3669418809
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000081150
  Total charge density (r-space):              -0.0000081150
  Total Rho_soft + Rho0_soft (g-space):        -0.0000082992

    11 Broy./Diag. 0.20E+00   16.8     0.00002799      -104.5014648522 -2.81E-08

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276314133        4.9723685867
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3393252743      -22.3669416722
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000150154
  Total charge density (r-space):              -0.0000150154
  Total Rho_soft + Rho0_soft (g-space):        -0.0000151995

    12 Broy./Diag. 0.20E+00   16.8     0.00001180      -104.5014559110  8.94E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276222085        4.9723777915
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3393044462      -22.3669272258
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994290
  Total charge density (r-space):               0.0000005710
  Total Rho_soft + Rho0_soft (g-space):         0.0000003869

    13 Broy./Diag. 0.20E+00   16.7     0.00000287      -104.5014531128  2.80E-06

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -19.0276222085        4.9723777915
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3393044462      -22.3669272258
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994290
  Total charge density (r-space):               0.0000005710
  Total Rho_soft + Rho0_soft (g-space):         0.0000003869

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     64.97360941599749
  Hartree energy:                                              48.90152911444093
  Exchange-correlation energy:                                 -9.90160324019458
  Dispersion energy:                                           -0.01642354930080

  GAPW| Exc from hard and soft atomic rho1:                    -6.36741505917869
  GAPW| local Eh = 1 center integrals:                         15.30138417487271
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.08141328240847

  Total energy:                                              -104.50145311283366

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.314905                              0.685095
       2     Na       1          8.314905                              0.685095
       3     S        2          7.370189                             -1.370189
 # Total charge                             24.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.524                        -0.524
      2       Na     1       9.000          9.524                        -0.524
      3       S      2       6.000          4.952                         1.048

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276209687        4.9723790313
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3393083744      -22.3669295725
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999997705
  Total charge density (r-space):               0.0000002295
  Total Rho_soft + Rho0_soft (g-space):         0.0000000454


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.501456337198633


 STRESS TENSOR [GPa]

            X               Y               Z
  X       0.16236689      0.23446545      0.09603145
  Y       0.23446545     -0.08456534      0.11250628
  Z       0.09603145      0.11250628     -0.11143959

  1/3 Trace(stress tensor):  -1.12126822E-02

  Det(stress tensor)      :   1.14474948E-02


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -0.24775896     -0.13307722      0.34719813

         -0.37487967     -0.45907755      0.80542724
          0.82718686      0.22664682      0.51419171
         -0.41860139      0.85899885      0.29477764

 --------  Informations at step =     2 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5014563372
  Internal Pressure [bar]    =      -112.1268219346
  Real energy change         =        -0.0000231664
  Predicted change in energy =        -0.0000025149
  Scaling factor             =         0.0000000000
  Step size                  =         0.0061268275
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              224.593

  Convergence check :
  Max. step size             =         0.0061268275
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0034139190
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000411096
  Conv. limit for gradients  =         0.0004500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000195625
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =      -212.1268219346
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      3
 --------------------------

 CELL| Volume [angstrom^3]:                                               70.814
 CELL| Vector a [angstrom]:       4.643     0.000     0.000    |a| =       4.643
 CELL| Vector b [angstrom]:       2.322     4.022     0.000    |b| =       4.644
 CELL| Vector c [angstrom]:       2.322     1.341     3.792    |c| =       4.644
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                     TRICLINIC
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         815758          cutoff [a.u.]          325.00
 count for grid        2:         559173          cutoff [a.u.]          108.33
 count for grid        3:         356269          cutoff [a.u.]           36.11
 count for grid        4:         166857          cutoff [a.u.]           12.04
 count for grid        5:          55741          cutoff [a.u.]            4.01
 total gridlevel count  :        1953798

 PW_GRID| Information for grid number                                        105
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    325.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.1280E-02     Volume (a.u.^3)       477.8779
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5832.0        5832        5832
 PW_GRID|   G-Rays                                  81.0          81          81
 PW_GRID|   Real Space Points                     5832.0       10368        5184

 PW_GRID| Information for grid number                                        106
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    108.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -21      20                Points:          42
 PW_GRID|   Bounds   2            -21      20                Points:          42
 PW_GRID|   Bounds   3            -21      20                Points:          42
 PW_GRID| Volume element (a.u.^3)  0.6450E-02     Volume (a.u.^3)       477.8779
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1157.6        1176        1134
 PW_GRID|   G-Rays                                  27.6          28          27
 PW_GRID|   Real Space Points                     1157.6        1512        1050

 PW_GRID| Information for grid number                                        107
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     36.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.3457E-01     Volume (a.u.^3)       477.8779
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              216.0         240         192
 PW_GRID|   G-Rays                                   9.0          10           8
 PW_GRID|   Real Space Points                      216.0         216         216

 PW_GRID| Information for grid number                                        108
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     12.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       6                Points:          14
 PW_GRID|   Bounds   2             -7       6                Points:          14
 PW_GRID|   Bounds   3             -7       6                Points:          14
 PW_GRID| Volume element (a.u.^3)  0.1742         Volume (a.u.^3)       477.8779
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               42.9          56          28
 PW_GRID|   G-Rays                                   3.1           4           2
 PW_GRID|   Real Space Points                       42.9          56          14

 PW_GRID| Information for grid number                                        109
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      4.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -3       3                Points:           7
 PW_GRID|   Bounds   2             -3       3                Points:           7
 PW_GRID|   Bounds   3             -3       3                Points:           7
 PW_GRID| Volume element (a.u.^3)   1.393         Volume (a.u.^3)       477.8779
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                5.4          14           0
 PW_GRID|   G-Rays                                   0.8           2           0
 PW_GRID|   Real Space Points                        5.4           7           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                        105
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        106
 RS_GRID|   Bounds   1            -21      20                Points:          42
 RS_GRID|   Bounds   2            -21      20                Points:          42
 RS_GRID|   Bounds   3            -21      20                Points:          42
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        107
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        108
 RS_GRID|   Bounds   1             -7       6                Points:          14
 RS_GRID|   Bounds   2             -7       6                Points:          14
 RS_GRID|   Bounds   3             -7       6                Points:          14
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        109
 RS_GRID|   Bounds   1             -3       3                Points:           7
 RS_GRID|   Bounds   2             -3       3                Points:           7
 RS_GRID|   Bounds   3             -3       3                Points:           7
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1981
              Total number of matrix elements:                            252189
              Average number of particle pairs:                               31
              Maximum number of particle pairs:                              381
              Average number of matrix element:                             3941
              Maximum number of matrix elements:                           65025


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                35

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Na

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426095
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451425
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0489473214        4.9510526786
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.9847250919      -22.0336724133
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000000000
  Total charge density (r-space):               0.0000000000
  Total Rho_soft + Rho0_soft (g-space):        -0.0000001842

     1 Broy./Diag. 0.20E+00   15.9     0.97223831      -104.5789615801 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0481311895        4.9518688105
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.6313059769      -21.6761728563
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032643102
  Total charge density (r-space):              -0.0032643102
  Total Rho_soft + Rho0_soft (g-space):        -0.0032644943

     2 Broy./Diag. 0.20E+00   16.8     0.06796346      -104.0651009238  5.14E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0444272011        4.9555727989
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.8756058629      -21.9170711111
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0029619529
  Total charge density (r-space):              -0.0029619529
  Total Rho_soft + Rho0_soft (g-space):        -0.0029621371

     3 Broy./Diag. 0.20E+00   16.8     0.12192795      -104.3536663747 -2.89E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0320175603        4.9679824397
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3459233659      -22.3746573852
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032835411
  Total charge density (r-space):              -0.0032835411
  Total Rho_soft + Rho0_soft (g-space):        -0.0032837251

     4 Broy./Diag. 0.20E+00   16.8     0.03005198      -104.5519372912 -1.98E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0281159638        4.9718840362
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.2760919728      -22.3063414337
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9978665028
  Total charge density (r-space):               0.0021334972
  Total Rho_soft + Rho0_soft (g-space):         0.0021333131

     5 Broy./Diag. 0.20E+00   16.8     0.01185243      -104.4563258133  9.56E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275414065        4.9724585935
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3396530388      -22.3661158147
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0010786306
  Total charge density (r-space):              -0.0010786306
  Total Rho_soft + Rho0_soft (g-space):        -0.0010788146

     6 Broy./Diag. 0.20E+00   16.8     0.00287528      -104.4965378334 -4.02E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271871358        4.9728128642
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3366134682      -22.3646174427
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9991831612
  Total charge density (r-space):               0.0008168388
  Total Rho_soft + Rho0_soft (g-space):         0.0008166548

     7 Broy./Diag. 0.20E+00   16.8     0.00104735      -104.5011231334 -4.59E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271186229        4.9728813771
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3414917216      -22.3689649248
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9996454197
  Total charge density (r-space):               0.0003545803
  Total Rho_soft + Rho0_soft (g-space):         0.0003543963

     8 Broy./Diag. 0.20E+00   16.8     0.00066142      -104.5022733825 -1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275151382        4.9724848618
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3400394517      -22.3677292247
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9998253652
  Total charge density (r-space):               0.0001746348
  Total Rho_soft + Rho0_soft (g-space):         0.0001744508

     9 Broy./Diag. 0.20E+00   16.8     0.00021462      -104.5011229614  1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276406967        4.9723593033
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3407400575      -22.3683316979
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000490562
  Total charge density (r-space):              -0.0000490562
  Total Rho_soft + Rho0_soft (g-space):        -0.0000492402

    10 Broy./Diag. 0.20E+00   16.8     0.00007496      -104.5014674930 -3.45E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276396977        4.9723603023
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3406380844      -22.3682696865
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000080957
  Total charge density (r-space):              -0.0000080957
  Total Rho_soft + Rho0_soft (g-space):        -0.0000082797

    11 Broy./Diag. 0.20E+00   16.8     0.00002799      -104.5014675794 -8.65E-08

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276316756        4.9723683244
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3406528253      -22.3682694918
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000150092
  Total charge density (r-space):              -0.0000150092
  Total Rho_soft + Rho0_soft (g-space):        -0.0000151932

    12 Broy./Diag. 0.20E+00   16.8     0.00001180      -104.5014586406  8.94E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276224778        4.9723775222
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3406320061      -22.3682550552
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994288
  Total charge density (r-space):               0.0000005712
  Total Rho_soft + Rho0_soft (g-space):         0.0000003872

    13 Broy./Diag. 0.20E+00   16.8     0.00000288      -104.5014558420  2.80E-06

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -19.0276224778        4.9723775222
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3406320061      -22.3682550552
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994288
  Total charge density (r-space):               0.0000005712
  Total Rho_soft + Rho0_soft (g-space):         0.0000003872

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     64.97375632600243
  Hartree energy:                                              48.90143420579678
  Exchange-correlation energy:                                 -9.90165381807004
  Dispersion energy:                                           -0.01642593103779

  GAPW| Exc from hard and soft atomic rho1:                    -6.36741602415137
  GAPW| local Eh = 1 center integrals:                         15.30138336889045
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.08146159908327

  Total energy:                                              -104.50145584204024

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.314895                              0.685105
       2     Na       1          8.314895                              0.685105
       3     S        2          7.370210                             -1.370210
 # Total charge                             24.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.524                        -0.524
      2       Na     1       9.000          9.524                        -0.524
      3       S      2       6.000          4.952                         1.048

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276212364        4.9723787636
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3406359337      -22.3682573996
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999997704
  Total charge density (r-space):               0.0000002296
  Total Rho_soft + Rho0_soft (g-space):         0.0000000456


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.501459056728550


 STRESS TENSOR [GPa]

            X               Y               Z
  X       0.16640096      0.23428800      0.09600361
  Y       0.23428800     -0.08042344      0.11240855
  Z       0.09600361      0.11240855     -0.10701941

  1/3 Trace(stress tensor):  -7.01396501E-03

  Det(stress tensor)      :   1.10019258E-02


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -0.24341454     -0.12873181      0.35110445

         -0.37514757     -0.45886619      0.80542295
          0.82743560      0.22591947      0.51411158
         -0.41786914      0.85930333      0.29492908

 --------  Informations at step =     3 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5014590567
  Internal Pressure [bar]    =       -70.1396501073
  Real energy change         =        -0.0000027195
  Predicted change in energy =        -0.0000000286
  Scaling factor             =         0.0000000000
  Step size                  =         0.0004631033
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              224.360

  Convergence check :
  Max. step size             =         0.0004631033
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0002005371
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0000334275
  Conv. limit for gradients  =         0.0004500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000158574
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =      -170.1396501073
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      4
 --------------------------

 CELL| Volume [angstrom^3]:                                               70.771
 CELL| Vector a [angstrom]:       4.642     0.000     0.000    |a| =       4.642
 CELL| Vector b [angstrom]:       2.322     4.021     0.000    |b| =       4.644
 CELL| Vector c [angstrom]:       2.321     1.340     3.791    |c| =       4.643
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                     TRICLINIC
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         815758          cutoff [a.u.]          325.00
 count for grid        2:         559173          cutoff [a.u.]          108.33
 count for grid        3:         356269          cutoff [a.u.]           36.11
 count for grid        4:         166857          cutoff [a.u.]           12.04
 count for grid        5:          55741          cutoff [a.u.]            4.01
 total gridlevel count  :        1953798

 PW_GRID| Information for grid number                                        138
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    325.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.1280E-02     Volume (a.u.^3)       477.5878
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5832.0        5832        5832
 PW_GRID|   G-Rays                                  81.0          81          81
 PW_GRID|   Real Space Points                     5832.0       10368        5184

 PW_GRID| Information for grid number                                        139
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    108.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -21      20                Points:          42
 PW_GRID|   Bounds   2            -21      20                Points:          42
 PW_GRID|   Bounds   3            -21      20                Points:          42
 PW_GRID| Volume element (a.u.^3)  0.6446E-02     Volume (a.u.^3)       477.5878
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1157.6        1176        1134
 PW_GRID|   G-Rays                                  27.6          28          27
 PW_GRID|   Real Space Points                     1157.6        1512        1050

 PW_GRID| Information for grid number                                        140
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     36.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.3455E-01     Volume (a.u.^3)       477.5878
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              216.0         240         192
 PW_GRID|   G-Rays                                   9.0          10           8
 PW_GRID|   Real Space Points                      216.0         216         216

 PW_GRID| Information for grid number                                        141
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     12.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       6                Points:          14
 PW_GRID|   Bounds   2             -7       6                Points:          14
 PW_GRID|   Bounds   3             -7       6                Points:          14
 PW_GRID| Volume element (a.u.^3)  0.1740         Volume (a.u.^3)       477.5878
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               42.9          56          28
 PW_GRID|   G-Rays                                   3.1           4           2
 PW_GRID|   Real Space Points                       42.9          56          14

 PW_GRID| Information for grid number                                        142
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      4.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -3       3                Points:           7
 PW_GRID|   Bounds   2             -3       3                Points:           7
 PW_GRID|   Bounds   3             -3       3                Points:           7
 PW_GRID| Volume element (a.u.^3)   1.392         Volume (a.u.^3)       477.5878
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                                5.4          14           0
 PW_GRID|   G-Rays                                   0.8           2           0
 PW_GRID|   Real Space Points                        5.4           7           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                        138
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        139
 RS_GRID|   Bounds   1            -21      20                Points:          42
 RS_GRID|   Bounds   2            -21      20                Points:          42
 RS_GRID|   Bounds   3            -21      20                Points:          42
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        140
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        141
 RS_GRID|   Bounds   1             -7       6                Points:          14
 RS_GRID|   Bounds   2             -7       6                Points:          14
 RS_GRID|   Bounds   3             -7       6                Points:          14
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        142
 RS_GRID|   Bounds   1             -3       3                Points:           7
 RS_GRID|   Bounds   2             -3       3                Points:           7
 RS_GRID|   Bounds   3             -3       3                Points:           7
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1981
              Total number of matrix elements:                            252189
              Average number of particle pairs:                               31
              Maximum number of particle pairs:                              381
              Average number of matrix element:                             3941
              Maximum number of matrix elements:                           65025


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                35

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Na

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426094
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451424
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0489473214        4.9510526786
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.9889486207      -22.0378959422
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000000000
  Total charge density (r-space):               0.0000000000
  Total Rho_soft + Rho0_soft (g-space):        -0.0000001849

     1 Broy./Diag. 0.20E+00   15.9     0.97215745      -104.5793745869 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0481324769        4.9518675231
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.6359342463      -21.6808075626
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032591605
  Total charge density (r-space):              -0.0032591605
  Total Rho_soft + Rho0_soft (g-space):        -0.0032593454

     2 Broy./Diag. 0.20E+00   16.8     0.06793627      -104.0651966184  5.14E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0444279789        4.9555720211
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.8804872090      -21.9219537729
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0029614150
  Total charge density (r-space):              -0.0029614150
  Total Rho_soft + Rho0_soft (g-space):        -0.0029615998

     3 Broy./Diag. 0.20E+00   16.8     0.12189695      -104.3536855340 -2.88E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0320154496        4.9679845504
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3513472294      -22.3800788407
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032838383
  Total charge density (r-space):              -0.0032838383
  Total Rho_soft + Rho0_soft (g-space):        -0.0032840230

     4 Broy./Diag. 0.20E+00   16.7     0.03002257      -104.5519218219 -1.98E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0281148767        4.9718851233
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.2815138580      -22.3117637162
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9978650184
  Total charge density (r-space):               0.0021349816
  Total Rho_soft + Rho0_soft (g-space):         0.0021347969

     5 Broy./Diag. 0.20E+00   16.8     0.01182947      -104.4564153690  9.55E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275409691        4.9724590309
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3450641398      -22.3715281809
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0010769279
  Total charge density (r-space):              -0.0010769279
  Total Rho_soft + Rho0_soft (g-space):        -0.0010771126

     6 Broy./Diag. 0.20E+00   16.7     0.00287600      -104.4965503058 -4.01E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271883262        4.9728116738
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3420227346      -22.3700278633
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9991831976
  Total charge density (r-space):               0.0008168024
  Total Rho_soft + Rho0_soft (g-space):         0.0008166177

     7 Broy./Diag. 0.20E+00   16.7     0.00104733      -104.5011340740 -4.58E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271200394        4.9728799606
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3469061582      -22.3743803915
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9996458061
  Total charge density (r-space):               0.0003541939
  Total Rho_soft + Rho0_soft (g-space):         0.0003540092

     8 Broy./Diag. 0.20E+00   16.8     0.00066125      -104.5022846988 -1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275161982        4.9724838018
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3454511365      -22.3731421199
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9998252147
  Total charge density (r-space):               0.0001747853
  Total Rho_soft + Rho0_soft (g-space):         0.0001746006

     9 Broy./Diag. 0.20E+00   16.8     0.00021436      -104.5011345832  1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276417683        4.9723582317
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3461514631      -22.3737442494
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000489820
  Total charge density (r-space):              -0.0000489820
  Total Rho_soft + Rho0_soft (g-space):        -0.0000491667

    10 Broy./Diag. 0.20E+00   16.8     0.00007503      -104.5014781642 -3.44E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276407916        4.9723592084
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3460496499      -22.3736824218
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000080197
  Total charge density (r-space):              -0.0000080197
  Total Rho_soft + Rho0_soft (g-space):        -0.0000082044

    11 Broy./Diag. 0.20E+00   16.8     0.00002803      -104.5014784920 -3.28E-07

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276328117        4.9723671883
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3460644655      -22.3736822854
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000149917
  Total charge density (r-space):              -0.0000149917
  Total Rho_soft + Rho0_soft (g-space):        -0.0000151764

    12 Broy./Diag. 0.20E+00   16.8     0.00001181      -104.5014695635  8.93E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276236366        4.9723763634
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3460436910      -22.3736678970
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994306
  Total charge density (r-space):               0.0000005694
  Total Rho_soft + Rho0_soft (g-space):         0.0000003847

    13 Broy./Diag. 0.20E+00   16.8     0.00000289      -104.5014667690  2.79E-06

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -19.0276236366        4.9723763634
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3460436910      -22.3736678970
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994306
  Total charge density (r-space):               0.0000005694
  Total Rho_soft + Rho0_soft (g-space):         0.0000003847

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     64.97435545666538
  Hartree energy:                                              48.90104711883340
  Exchange-correlation energy:                                 -9.90186006813502
  Dispersion energy:                                           -0.01643554536053

  GAPW| Exc from hard and soft atomic rho1:                    -6.36741989231970
  GAPW| local Eh = 1 center integrals:                         15.30138013076115
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.08165859290432

  Total energy:                                              -104.50146676902605

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.314851                              0.685149
       2     Na       1          8.314852                              0.685148
       3     S        2          7.370297                             -1.370297
 # Total charge                             24.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.525                        -0.525
      2       Na     1       9.000          9.525                        -0.525
      3       S      2       6.000          4.951                         1.049

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276223863        4.9723776137
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3460476062      -22.3736702223
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999997702
  Total charge density (r-space):               0.0000002298
  Total Rho_soft + Rho0_soft (g-space):         0.0000000452


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.501469938407055


 STRESS TENSOR [GPa]

            X               Y               Z
  X       0.18263570      0.23313942      0.09567663
  Y       0.23313942     -0.06350201      0.11186947
  Z       0.09567663      0.11186947     -0.08866729

  1/3 Trace(stress tensor):   1.01554646E-02

  Det(stress tensor)      :   9.13413346E-03


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -0.22535816     -0.11061064      0.36643519

         -0.37617783     -0.45797234      0.80545116
          0.82852614      0.22287940      0.51368200
         -0.41477062      0.86057313      0.29559977

 --------  Informations at step =     4 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5014699384
  Internal Pressure [bar]    =       101.5546455895
  Real energy change         =        -0.0000108817
  Predicted change in energy =        -0.0000000969
  Scaling factor             =         0.0000000000
  Step size                  =         0.0019053448
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              224.219

  Convergence check :
  Max. step size             =         0.0019053448
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0008302992
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0000032346
  Conv. limit for gradients  =         0.0004500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000011487
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =         1.5546455895
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                  YES
 ---------------------------------------------------

 *******************************************************************************
 ***                    GEOMETRY OPTIMIZATION COMPLETED                      ***
 *******************************************************************************

                    Reevaluating energy at the minimum

 CELL| Volume [angstrom^3]:                                               70.771
 CELL| Vector a [angstrom]:       4.642     0.000     0.000    |a| =       4.642
 CELL| Vector b [angstrom]:       2.322     4.021     0.000    |b| =       4.644
 CELL| Vector c [angstrom]:       2.321     1.340     3.791    |c| =       4.643
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                     TRICLINIC
 CELL| Numerically orthorhombic:                                              NO

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1981
              Total number of matrix elements:                            252189
              Average number of particle pairs:                               31
              Maximum number of particle pairs:                              381
              Average number of matrix element:                             3941
              Maximum number of matrix elements:                           65025


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                35

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Na

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426094
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451424
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0489473214        4.9510526786
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.9889486207      -22.0378959422
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000000000
  Total charge density (r-space):               0.0000000000
  Total Rho_soft + Rho0_soft (g-space):        -0.0000001849

     1 Broy./Diag. 0.20E+00   15.9     0.97215745      -104.5793745869 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0481324769        4.9518675231
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.6359342463      -21.6808075626
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032591605
  Total charge density (r-space):              -0.0032591605
  Total Rho_soft + Rho0_soft (g-space):        -0.0032593454

     2 Broy./Diag. 0.20E+00   16.8     0.06793627      -104.0651966184  5.14E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0444279789        4.9555720211
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -26.8804872090      -21.9219537729
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0029614150
  Total charge density (r-space):              -0.0029614150
  Total Rho_soft + Rho0_soft (g-space):        -0.0029615998

     3 Broy./Diag. 0.20E+00   16.8     0.12189695      -104.3536855340 -2.88E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0320154496        4.9679845504
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3513472294      -22.3800788407
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0032838383
  Total charge density (r-space):              -0.0032838383
  Total Rho_soft + Rho0_soft (g-space):        -0.0032840230

     4 Broy./Diag. 0.20E+00   16.9     0.03002257      -104.5519218219 -1.98E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0281148767        4.9718851233
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.2815138580      -22.3117637162
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9978650184
  Total charge density (r-space):               0.0021349816
  Total Rho_soft + Rho0_soft (g-space):         0.0021347969

     5 Broy./Diag. 0.20E+00   18.1     0.01182947      -104.4564153690  9.55E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275409691        4.9724590309
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3450641398      -22.3715281809
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0010769279
  Total charge density (r-space):              -0.0010769279
  Total Rho_soft + Rho0_soft (g-space):        -0.0010771126

     6 Broy./Diag. 0.20E+00   16.8     0.00287600      -104.4965503058 -4.01E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271883262        4.9728116738
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3420227346      -22.3700278633
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9991831976
  Total charge density (r-space):               0.0008168024
  Total Rho_soft + Rho0_soft (g-space):         0.0008166177

     7 Broy./Diag. 0.20E+00   16.8     0.00104733      -104.5011340740 -4.58E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0271200394        4.9728799606
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3469061582      -22.3743803915
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9996458061
  Total charge density (r-space):               0.0003541939
  Total Rho_soft + Rho0_soft (g-space):         0.0003540092

     8 Broy./Diag. 0.20E+00   16.8     0.00066125      -104.5022846988 -1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0275161982        4.9724838018
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3454511365      -22.3731421199
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9998252147
  Total charge density (r-space):               0.0001747853
  Total Rho_soft + Rho0_soft (g-space):         0.0001746006

     9 Broy./Diag. 0.20E+00   16.8     0.00021436      -104.5011345832  1.15E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276417683        4.9723582317
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3461514631      -22.3737442494
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000489820
  Total charge density (r-space):              -0.0000489820
  Total Rho_soft + Rho0_soft (g-space):        -0.0000491667

    10 Broy./Diag. 0.20E+00   16.8     0.00007503      -104.5014781642 -3.44E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276407916        4.9723592084
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3460496499      -22.3736824218
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000080197
  Total charge density (r-space):              -0.0000080197
  Total Rho_soft + Rho0_soft (g-space):        -0.0000082044

    11 Broy./Diag. 0.20E+00   16.8     0.00002803      -104.5014784920 -3.28E-07

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276328117        4.9723671883
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3460644655      -22.3736822854
  Total Rho_soft + Rho1_hard - Rho1_soft      -24.0000149917
  Total charge density (r-space):              -0.0000149917
  Total Rho_soft + Rho0_soft (g-space):        -0.0000151764

    12 Broy./Diag. 0.20E+00   16.8     0.00001181      -104.5014695635  8.93E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -19.0276236366        4.9723763634
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3460436910      -22.3736678970
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994306
  Total charge density (r-space):               0.0000005694
  Total Rho_soft + Rho0_soft (g-space):         0.0000003847

    13 Broy./Diag. 0.20E+00   16.8     0.00000289      -104.5014667690  2.79E-06

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -19.0276236366        4.9723763634
  Core density on regular grids:               24.0000000000       -0.0000000000
  Hard and soft densities (Lebedev):          -27.3460436910      -22.3736678970
  Total Rho_soft + Rho1_hard - Rho1_soft      -23.9999994306
  Total charge density (r-space):               0.0000005694
  Total Rho_soft + Rho0_soft (g-space):         0.0000003847

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     64.97435545666532
  Hartree energy:                                              48.90104711883345
  Exchange-correlation energy:                                 -9.90186006813501
  Dispersion energy:                                           -0.01643554536053

  GAPW| Exc from hard and soft atomic rho1:                    -6.36741989231970
  GAPW| local Eh = 1 center integrals:                         15.30138013076116
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.08165859290432

  Total energy:                                              -104.50146676902604

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.314851                              0.685149
       2     Na       1          8.314852                              0.685148
       3     S        2          7.370297                             -1.370297
 # Total charge                             24.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.525                        -0.525
      2       Na     1       9.000          9.525                        -0.525
      3       S      2       6.000          4.951                         1.049

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.501466769026038


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops total                         0.000000E+00       0.0%      0.0%      0.0%
 flops max/rank                      0.000000E+00       0.0%      0.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                                  0       0.0%      0.0%      0.0%
 number of processed stacks                     0       0.0%      0.0%      0.0%
 average stack size                                     0.0       0.0       0.0
 marketing flops                     0.000000E+00
 -------------------------------------------------------------------------------
 
 MEMORY| Estimated peak process memory [MiB]                                 130

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         815772          cutoff [a.u.]          325.00
 count for grid        2:         560586          cutoff [a.u.]          108.33
 count for grid        3:         357978          cutoff [a.u.]           36.11
 count for grid        4:         168914          cutoff [a.u.]           12.04
 count for grid        5:          57722          cutoff [a.u.]            4.01
 total gridlevel count  :        1960972

 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS  TOT TIME [s]  AVE VOLUME [Bytes]  PERFORMANCE [MB/s]
 MP_Group               32         0.000
 MP_Bcast              678         0.157             899105.             3880.78
 MP_Allreduce       156733        14.757                 86.                0.91
 MP_Sync               703         0.066
 MP_Alltoall       1691372       176.901               7900.               75.53
 MP_SendRecv          1260        -0.012               3297.                0.00
 MP_ISendRecv        63819         0.155              30611.            12625.29
 MP_Wait             64487         3.262
 MP_comm_split           5         0.001
 MP_ISend             4346         0.002                 33.               71.83
 MP_IRecv             4338         0.002                 33.               65.87
 MP_Recv             17020         0.058               1398.              413.46
 -------------------------------------------------------------------------------


 -------------------------------------------------------------------------------
 -                                                                             -
 -                           R E F E R E N C E S                               -
 -                                                                             -
 -------------------------------------------------------------------------------
 
 CP2K version 4.1, the CP2K developers group (2016).
 CP2K is freely available from https://www.cp2k.org/ .

 Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. 
 Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016). 
 GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory.
 http://dx.doi.org/10.1002/9781118670712.ch8


 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. 
 PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). 
 Sparse matrix multiplication: The distributed block-compressed sparse
 row library.
 http://dx.doi.org/10.1016/j.parco.2014.03.012


 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. 
 WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). 
 CP2K: atomistic simulations of condensed matter systems.
 http://dx.doi.org/10.1002/wcms.1159


 Grimme, S; Ehrlich, S; Goerigk, L. 
 JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). 
 Effect of the damping function in dispersion corrected density functional theory.
 http://dx.doi.org/10.1002/jcc.21759


 Grimme, S; Antony, J; Ehrlich, S; Krieg, H. 
 JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). 
 A consistent and accurate ab initio parametrization of density
 functional dispersion correction (DFT-D) for the 94 elements H-Pu.
 http://dx.doi.org/10.1063/1.3382344


 Perdew, JP; Ruzsinszky, A; Csonka, GI; Vydrov, OA; Scuseria, GE;
 Constantin, LA; Zhou, X; Burke, K. 
 PHYSICAL REVIEW LETTERS, 100 (13), 136406-136409 (2008). 
 Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces.
 http://dx.doi.org/10.1103/PhysRevLett.100.136406


 VandeVondele, J; Hutter, J. 
 JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). 
 Gaussian basis sets for accurate calculations on molecular systems in
 gas and condensed phases.
 http://dx.doi.org/10.1063/1.2770708


 Krack, M. 
 THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). 
 Pseudopotentials for H to Kr optimized for gradient-corrected
 exchange-correlation functionals.
 http://dx.doi.org/10.1007/s00214-005-0655-y


 Frigo, M; Johnson, SG. 
 PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). 
 The design and implementation of FFTW3.
 http://dx.doi.org/10.1109/JPROC.2004.840301


 Lippert, G; Hutter, J; Parrinello, M. 
 THEORETICAL CHEMISTRY ACCOUNTS, 103 (2), 124-140 (1999). 
 The Gaussian and augmented-plane-wave density functional method for ab
 initio molecular dynamics simulations.
 http://dx.doi.org/10.1007/s002140050523


 Krack, M; Parrinello, M. 
 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2 (10), 2105-2112 (2000). 
 All-electron ab-initio molecular dynamics.
 http://dx.doi.org/10.1039/b001167n


 Hartwigsen, C; Goedecker, S; Hutter, J. 
 PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). 
 Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
 http://dx.doi.org/10.1103/PhysRevB.58.3641


 Perdew, JP; Burke, K; Ernzerhof, M. 
 PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). 
 Generalized gradient approximation made simple.
 http://dx.doi.org/10.1103/PhysRevLett.77.3865


 Goedecker, S; Teter, M; Hutter, J. 
 PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). 
 Separable dual-space Gaussian pseudopotentials.
 http://dx.doi.org/10.1103/PhysRevB.54.1703


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.025    0.032 1339.704 1339.706
 cp_cell_opt                          1  2.0    0.000    0.000 1339.062 1339.074
 geoopt_bfgs                          1  3.0    0.014    0.014 1339.062 1339.074
 cp_eval_at                           6  4.0    0.002    0.004 1338.914 1338.915
 qs_energies                          6  5.8    0.012    0.013 1323.613 1323.616
 scf_env_do_scf                       6  6.8    0.000    0.001 1310.395 1310.728
 scf_env_do_scf_inner_loop           78  7.8    0.028    0.034 1310.394 1310.728
 qs_scf_new_mos_kp                   78  8.8    0.001    0.001 1175.923 1176.747
 do_general_diag_kp                  78  9.8    0.537    0.669 1175.922 1176.746
 qs_forces                            5  5.0    0.002    0.002 1117.402 1117.403
 cp_cfm_geeig                     19968 10.8    0.341    0.554  858.985  862.457
 cp_cfm_heevd                     19968 11.8  644.365  723.972  644.365  723.972
 dbcsr_desymmetrize_deep         162576 11.3    3.109    3.611  145.521  208.644
 cp_cfm_triangular_multiply       59904 11.8  109.344  132.124  109.344  132.124
 mp_alltoall_i22                 287776 12.7   58.981  121.323   58.981  121.323
 copy_dbcsr_to_fm                 82704 10.8    1.190    1.369  115.198  115.930
 rs_pw_transfer                    1013 13.2    0.010    0.012  101.554  109.562
 mp_waitall_1                     64487 15.2  100.189  108.682  100.189  108.682
 dbcsr_complete_redistribute     125200 12.1    4.596    5.580   89.224   89.553
 kpoint_density_transform            83 10.7    0.140    0.175   56.458   89.197
 rebuild_ks_matrix                   83  9.7    0.001    0.001   70.836   85.164
 qs_ks_build_kohn_sham_matrix        83 10.7    0.068    0.076   70.835   85.163
 mp_alltoall_d11v                863328 13.2   81.409   82.904   81.409   82.904
 cp_fm_copy_general              122368 11.1   43.475   77.108   43.475   77.108
 qs_ks_update_qs_env                 78  8.8    0.001    0.001   64.125   72.591
 mp_alltoall_i11v                538176 12.9   70.997   71.907   70.997   71.907
 cp_cfm_cholesky_decompose        19968 11.8   69.527   69.871   69.527   69.871
 qs_rho_update_rho                   84  8.8    0.001    0.001   64.124   64.215
 sum_up_and_integrate                83 11.7    0.013    0.022    8.334   59.181
 integrate_v_rspace                  83 12.7    3.385   54.067    8.321   59.166
 rs_pw_transfer_PW2RS_330           172 14.6    0.483    0.556   52.674   57.095
 integrate_vhg0_rspace               83 11.7    0.030    0.071   51.855   56.336
 rs_pw_transfer_RS2PW_330           173 13.7    0.500    0.628   48.085   51.527
 calculate_rho_elec                  84  9.8    3.118   49.089   51.017   51.111
 density_rs2pw                       84 10.8    0.003    0.004   47.582   50.985
 hybrid_alltoall_any             162576 12.3    1.062    1.220   47.473   48.610
 cp_cfm_triangular_invert         19968 11.8   35.095   44.738   35.095   44.738
 kpoint_density_matrices             83 10.7    0.234    0.328   36.823   37.503
 cp_gemm                          84997 11.7    0.196    0.277   36.512   37.351
 cp_gemm_fm_gemm                  84997 12.7    0.152    0.255   36.316   37.265
 cp_fm_gemm                       84997 13.7   36.165   37.194   36.165   37.194
 copy_fm_to_dbcsr                 42496 11.7    0.452    0.535   32.514   32.804
 rskp_transform                   39936 10.8    2.762   30.307    2.762   30.307
 -------------------------------------------------------------------------------

 The number of warnings for this run is : 7
 
 -------------------------------------------------------------------------------
  **** **** ******  **  PROGRAM ENDED AT                 2018-08-16 18:13:46.103
 ***** ** ***  *** **   PROGRAM RAN ON                      compute-3-1-ib.local
 **    ****   ******    PROGRAM RAN BY                                     adive
 ***** **    ** ** **   PROGRAM PROCESS ID                                 54317
  **** **  *******  **  PROGRAM STOPPED IN   /fastscratch/adive/DFT/Crystal/Na2S
-------------- next part --------------
 DBCSR| Multiplication driver                                               XSMM
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Randmat seed                                                    12341313
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


  **** **** ******  **  PROGRAM STARTED AT               2018-10-15 11:31:01.539
 ***** ** ***  *** **   PROGRAM STARTED ON                  compute-3-1-ib.local
 **    ****   ******    PROGRAM STARTED BY                                 adive
 ***** **    ** ** **   PROGRAM PROCESS ID                                 67401
  **** **  *******  **  PROGRAM STARTED IN       /fastscratch/adive/Crystal/Na2S

 CP2K| version string:                                          CP2K version 4.1
 CP2K| source code revision number:                                    svn:17462
 CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack libxsmm libgrid lib
 CP2K|            deriv_max_am1=5 libint_max_am=6
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                          Tue Sep  5 16:21:37 PDT 2017
 CP2K| Program compiled on                                  compute-1-2-ib.local
 CP2K| Program compiled for                                   arch_intel_aeolus4
 CP2K| Data directory path                             /share/apps/cp2k-4.1/data
 CP2K| Input file name                                              cell_opt.inp
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name            /share/apps/cp2k-4.1/data/GTH_BASIS_SETS
 GLOBAL| Potential file name            /share/apps/cp2k-4.1/data/GTH_POTENTIALS
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                       Na2S
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                       CELL_OPT
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  T
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| Total number of message passing processes                            64
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name :  Intel(R) Xeon(R) CPU E5-2699 v3 @ 2.30GHz

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            132044684     132044684     132044684     132044684
 MEMORY| MemFree             125761884     125761884     125766844     125763395
 MEMORY| Buffers                190752        190752        190752        190752
 MEMORY| Cached                1837872       1837872       1837872       1837872
 MEMORY| Slab                   330440        330440        330440        330440
 MEMORY| SReclaimable           154704        154704        154704        154704
 MEMORY| MemLikelyFree       127945212     127945212     127950172     127946723


 *** Fundamental physical constants (SI units) ***

 *** Literature: B. J. Mohr and B. N. Taylor,
 ***             CODATA recommended values of the fundamental physical
 ***             constants: 2006, Web Version 5.1
 ***             http://physics.nist.gov/constants

 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 

 CELL_TOP| Volume [angstrom^3]:                                           70.934
 CELL_TOP| Vector a [angstrom     4.646     0.000     0.000    |a| =       4.646
 CELL_TOP| Vector b [angstrom     2.323     4.024     0.000    |b| =       4.646
 CELL_TOP| Vector c [angstrom     2.323     1.341     3.794    |c| =       4.646
 CELL_TOP| Angle (b,c), alpha [degree]:                                   60.000
 CELL_TOP| Angle (a,c), beta  [degree]:                                   60.000
 CELL_TOP| Angle (a,b), gamma [degree]:                                   60.000
 CELL_TOP| Requested initial symmetry:                              RHOMBOHEDRAL
 CELL_TOP| Numerically orthorhombic:                                          NO
 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                               70.934
 CELL| Vector a [angstrom]:       4.646     0.000     0.000    |a| =       4.646
 CELL| Vector b [angstrom]:       2.323     4.024     0.000    |b| =       4.646
 CELL| Vector c [angstrom]:       2.323     1.341     3.794    |c| =       4.646
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                  RHOMBOHEDRAL
 CELL| Numerically orthorhombic:                                              NO

 CELL_REF| Volume [angstrom^3]:                                           70.934
 CELL_REF| Vector a [angstrom     4.646     0.000     0.000    |a| =       4.646
 CELL_REF| Vector b [angstrom     2.323     4.024     0.000    |b| =       4.646
 CELL_REF| Vector c [angstrom     2.323     1.341     3.794    |c| =       4.646
 CELL_REF| Angle (b,c), alpha [degree]:                                   60.000
 CELL_REF| Angle (a,c), beta  [degree]:                                   60.000
 CELL_REF| Angle (a,b), gamma [degree]:                                   60.000
 CELL_REF| Requested initial symmetry:                              RHOMBOHEDRAL
 CELL_REF| Numerically orthorhombic:                                          NO

 *******************************************************************************
                                    Kpoints
 *******************************************************************************
 BRILLOUIN| K-point scheme                                        Monkhorst-Pack
 BRILLOUIN| K-Point grid                                            10   10   10
 BRILLOUIN| Accuracy in Symmetry determination                      0.100000E-05
 BRILLOUIN| K-Point point group symmetrization                               OFF
 BRILLOUIN| Wavefunction type                                            COMPLEX
 BRILLOUIN| Use full k-point grid     
 BRILLOUIN| List of Kpoints [2 Pi/Bohr]                                      500
 BRILLOUIN| Number           Weight            X              Y              Z
 BRILLOUIN|     1           0.00200        0.45000        0.25981        0.18371
 BRILLOUIN|     2           0.00200        0.45000        0.25981        0.06124
 BRILLOUIN|     3           0.00200        0.45000        0.25981       -0.06124
 BRILLOUIN|     4           0.00200        0.45000        0.25981       -0.18371
 BRILLOUIN|     5           0.00200        0.45000        0.25981       -0.30619
 BRILLOUIN|     6           0.00200        0.45000        0.25981       -0.42866
 BRILLOUIN|     7           0.00200       -0.55000       -0.31754        0.26536
 BRILLOUIN|     8           0.00200       -0.55000       -0.31754        0.14289
 BRILLOUIN|     9           0.00200       -0.55000       -0.31754        0.02041
 BRILLOUIN|    10           0.00200        0.45000        0.25981        0.30619
 BRILLOUIN|    11           0.00200        0.45000        0.14434        0.22454
 BRILLOUIN|    12           0.00200        0.45000        0.14434        0.10206
 BRILLOUIN|    13           0.00200        0.45000        0.14434       -0.02041
 BRILLOUIN|    14           0.00200        0.45000        0.14434       -0.14289
 BRILLOUIN|    15           0.00200        0.45000        0.14434       -0.26536
 BRILLOUIN|    16           0.00200        0.45000        0.14434       -0.38784
 BRILLOUIN|    17           0.00200        0.45000        0.14434       -0.51031
 BRILLOUIN|    18           0.00200       -0.55000       -0.43301        0.18371
 BRILLOUIN|    19           0.00200        0.45000        0.14434        0.46949
 BRILLOUIN|    20           0.00200        0.45000        0.14434        0.34701
 BRILLOUIN|    21           0.00200        0.45000        0.02887        0.26536
 BRILLOUIN|    22           0.00200        0.45000        0.02887        0.14289
 BRILLOUIN|    23           0.00200        0.45000        0.02887        0.02041
 BRILLOUIN|    24           0.00200        0.45000        0.02887       -0.10206
 BRILLOUIN|    25           0.00200        0.45000        0.02887       -0.22454
 BRILLOUIN|    26           0.00200        0.45000        0.02887       -0.34701
 BRILLOUIN|    27           0.00200        0.45000        0.02887       -0.46949
 BRILLOUIN|    28           0.00200        0.45000        0.02887       -0.59196
 BRILLOUIN|    29           0.00200        0.45000        0.02887        0.51031
 BRILLOUIN|    30           0.00200        0.45000        0.02887        0.38784
 BRILLOUIN|    31           0.00200        0.45000       -0.08660        0.30619
 BRILLOUIN|    32           0.00200        0.45000       -0.08660        0.18371
 BRILLOUIN|    33           0.00200        0.45000       -0.08660        0.06124
 BRILLOUIN|    34           0.00200        0.45000       -0.08660       -0.06124
 BRILLOUIN|    35           0.00200        0.45000       -0.08660       -0.18371
 BRILLOUIN|    36           0.00200        0.45000       -0.08660       -0.30619
 BRILLOUIN|    37           0.00200        0.45000       -0.08660       -0.42866
 BRILLOUIN|    38           0.00200        0.45000       -0.08660       -0.55113
 BRILLOUIN|    39           0.00200        0.45000       -0.08660        0.55114
 BRILLOUIN|    40           0.00200        0.45000       -0.08660        0.42866
 BRILLOUIN|    41           0.00200        0.45000       -0.20207        0.34701
 BRILLOUIN|    42           0.00200        0.45000       -0.20207        0.22454
 BRILLOUIN|    43           0.00200        0.45000       -0.20207        0.10206
 BRILLOUIN|    44           0.00200        0.45000       -0.20207       -0.02041
 BRILLOUIN|    45           0.00200        0.45000       -0.20207       -0.14289
 BRILLOUIN|    46           0.00200        0.45000       -0.20207       -0.26536
 BRILLOUIN|    47           0.00200        0.45000       -0.20207       -0.38784
 BRILLOUIN|    48           0.00200       -0.55000        0.37528       -0.10206
 BRILLOUIN|    49           0.00200       -0.55000        0.37528       -0.22454
 BRILLOUIN|    50           0.00200        0.45000       -0.20207        0.46949
 BRILLOUIN|    51           0.00200        0.45000       -0.31754        0.38784
 BRILLOUIN|    52           0.00200        0.45000       -0.31754        0.26536
 BRILLOUIN|    53           0.00200        0.45000       -0.31754        0.14289
 BRILLOUIN|    54           0.00200        0.45000       -0.31754        0.02041
 BRILLOUIN|    55           0.00200        0.45000       -0.31754       -0.10206
 BRILLOUIN|    56           0.00200        0.45000       -0.31754       -0.22454
 BRILLOUIN|    57           0.00200       -0.55000        0.25981        0.06124
 BRILLOUIN|    58           0.00200       -0.55000        0.25981       -0.06124
 BRILLOUIN|    59           0.00200       -0.55000        0.25981       -0.18371
 BRILLOUIN|    60           0.00200       -0.55000        0.25981       -0.30619
 BRILLOUIN|    61           0.00200       -0.55000        0.14434       -0.38784
 BRILLOUIN|    62           0.00200        0.45000       -0.43301        0.30619
 BRILLOUIN|    63           0.00200        0.45000       -0.43301        0.18371
 BRILLOUIN|    64           0.00200        0.45000       -0.43301        0.06124
 BRILLOUIN|    65           0.00200        0.45000       -0.43301       -0.06124
 BRILLOUIN|    66           0.00200       -0.55000        0.14434        0.22454
 BRILLOUIN|    67           0.00200       -0.55000        0.14434        0.10206
 BRILLOUIN|    68           0.00200       -0.55000        0.14434       -0.02041
 BRILLOUIN|    69           0.00200       -0.55000        0.14434       -0.14289
 BRILLOUIN|    70           0.00200       -0.55000        0.14434       -0.26536
 BRILLOUIN|    71           0.00200       -0.55000        0.02887       -0.34701
 BRILLOUIN|    72           0.00200       -0.55000        0.02887       -0.46949
 BRILLOUIN|    73           0.00200        0.45000       -0.54848        0.22454
 BRILLOUIN|    74           0.00200        0.45000       -0.54848        0.10206
 BRILLOUIN|    75           0.00200       -0.55000        0.02887        0.38784
 BRILLOUIN|    76           0.00200       -0.55000        0.02887        0.26536
 BRILLOUIN|    77           0.00200       -0.55000        0.02887        0.14289
 BRILLOUIN|    78           0.00200       -0.55000        0.02887        0.02041
 BRILLOUIN|    79           0.00200       -0.55000        0.02887       -0.10206
 BRILLOUIN|    80           0.00200       -0.55000        0.02887       -0.22454
 BRILLOUIN|    81           0.00200       -0.55000       -0.08660       -0.30619
 BRILLOUIN|    82           0.00200        0.45000        0.49075       -0.02041
 BRILLOUIN|    83           0.00200        0.45000        0.49075       -0.14289
 BRILLOUIN|    84           0.00200        0.45000        0.49075       -0.26536
 BRILLOUIN|    85           0.00200       -0.55000       -0.08660        0.42866
 BRILLOUIN|    86           0.00200       -0.55000       -0.08660        0.30619
 BRILLOUIN|    87           0.00200       -0.55000       -0.08660        0.18371
 BRILLOUIN|    88           0.00200       -0.55000       -0.08660        0.06124
 BRILLOUIN|    89           0.00200       -0.55000       -0.08660       -0.06124
 BRILLOUIN|    90           0.00200       -0.55000       -0.08660       -0.18371
 BRILLOUIN|    91           0.00200        0.45000        0.37528        0.14289
 BRILLOUIN|    92           0.00200        0.45000        0.37528        0.02041
 BRILLOUIN|    93           0.00200        0.45000        0.37528       -0.10206
 BRILLOUIN|    94           0.00200        0.45000        0.37528       -0.22454
 BRILLOUIN|    95           0.00200        0.45000        0.37528       -0.34701
 BRILLOUIN|    96           0.00200       -0.55000       -0.20207        0.34701
 BRILLOUIN|    97           0.00200       -0.55000       -0.20207        0.22454
 BRILLOUIN|    98           0.00200       -0.55000       -0.20207        0.10206
 BRILLOUIN|    99           0.00200       -0.55000       -0.20207       -0.02041
 BRILLOUIN|   100           0.00200       -0.55000       -0.20207       -0.14289
 BRILLOUIN|   101           0.00200        0.35000        0.31754        0.22454
 BRILLOUIN|   102           0.00200        0.35000        0.31754        0.10206
 BRILLOUIN|   103           0.00200        0.35000        0.31754       -0.02041
 BRILLOUIN|   104           0.00200        0.35000        0.31754       -0.14289
 BRILLOUIN|   105           0.00200        0.35000        0.31754       -0.26536
 BRILLOUIN|   106           0.00200        0.35000        0.31754       -0.38784
 BRILLOUIN|   107           0.00200        0.35000        0.31754       -0.51031
 BRILLOUIN|   108           0.00200       -0.65000       -0.25981        0.18371
 BRILLOUIN|   109           0.00200        0.35000        0.31754        0.46949
 BRILLOUIN|   110           0.00200        0.35000        0.31754        0.34701
 BRILLOUIN|   111           0.00200        0.35000        0.20207        0.26536
 BRILLOUIN|   112           0.00200        0.35000        0.20207        0.14289
 BRILLOUIN|   113           0.00200        0.35000        0.20207        0.02041
 BRILLOUIN|   114           0.00200        0.35000        0.20207       -0.10206
 BRILLOUIN|   115           0.00200        0.35000        0.20207       -0.22454
 BRILLOUIN|   116           0.00200        0.35000        0.20207       -0.34701
 BRILLOUIN|   117           0.00200        0.35000        0.20207       -0.46949
 BRILLOUIN|   118           0.00200        0.35000        0.20207       -0.59196
 BRILLOUIN|   119           0.00200        0.35000        0.20207        0.51031
 BRILLOUIN|   120           0.00200        0.35000        0.20207        0.38784
 BRILLOUIN|   121           0.00200        0.35000        0.08660        0.30619
 BRILLOUIN|   122           0.00200        0.35000        0.08660        0.18371
 BRILLOUIN|   123           0.00200        0.35000        0.08660        0.06124
 BRILLOUIN|   124           0.00200        0.35000        0.08660       -0.06124
 BRILLOUIN|   125           0.00200        0.35000        0.08660       -0.18371
 BRILLOUIN|   126           0.00200        0.35000        0.08660       -0.30619
 BRILLOUIN|   127           0.00200        0.35000        0.08660       -0.42866
 BRILLOUIN|   128           0.00200        0.35000        0.08660       -0.55113
 BRILLOUIN|   129           0.00200        0.35000        0.08660        0.55114
 BRILLOUIN|   130           0.00200        0.35000        0.08660        0.42866
 BRILLOUIN|   131           0.00200        0.35000       -0.02887        0.34701
 BRILLOUIN|   132           0.00200        0.35000       -0.02887        0.22454
 BRILLOUIN|   133           0.00200        0.35000       -0.02887        0.10206
 BRILLOUIN|   134           0.00200        0.35000       -0.02887       -0.02041
 BRILLOUIN|   135           0.00200        0.35000       -0.02887       -0.14289
 BRILLOUIN|   136           0.00200        0.35000       -0.02887       -0.26536
 BRILLOUIN|   137           0.00200        0.35000       -0.02887       -0.38784
 BRILLOUIN|   138           0.00200        0.35000       -0.02887       -0.51031
 BRILLOUIN|   139           0.00200        0.35000       -0.02887        0.59196
 BRILLOUIN|   140           0.00200        0.35000       -0.02887        0.46949
 BRILLOUIN|   141           0.00200        0.35000       -0.14434        0.38784
 BRILLOUIN|   142           0.00200        0.35000       -0.14434        0.26536
 BRILLOUIN|   143           0.00200        0.35000       -0.14434        0.14289
 BRILLOUIN|   144           0.00200        0.35000       -0.14434        0.02041
 BRILLOUIN|   145           0.00200        0.35000       -0.14434       -0.10206
 BRILLOUIN|   146           0.00200        0.35000       -0.14434       -0.22454
 BRILLOUIN|   147           0.00200        0.35000       -0.14434       -0.34701
 BRILLOUIN|   148           0.00200        0.35000       -0.14434       -0.46949
 BRILLOUIN|   149           0.00200        0.35000       -0.14434       -0.59196
 BRILLOUIN|   150           0.00200        0.35000       -0.14434        0.51031
 BRILLOUIN|   151           0.00200        0.35000       -0.25981        0.42866
 BRILLOUIN|   152           0.00200        0.35000       -0.25981        0.30619
 BRILLOUIN|   153           0.00200        0.35000       -0.25981        0.18371
 BRILLOUIN|   154           0.00200        0.35000       -0.25981        0.06124
 BRILLOUIN|   155           0.00200        0.35000       -0.25981       -0.06124
 BRILLOUIN|   156           0.00200        0.35000       -0.25981       -0.18371
 BRILLOUIN|   157           0.00200        0.35000       -0.25981       -0.30619
 BRILLOUIN|   158           0.00200        0.35000       -0.25981       -0.42866
 BRILLOUIN|   159           0.00200        0.35000       -0.25981       -0.55114
 BRILLOUIN|   160           0.00200        0.35000       -0.25981        0.55114
 BRILLOUIN|   161           0.00200        0.35000       -0.37528        0.46949
 BRILLOUIN|   162           0.00200        0.35000       -0.37528        0.34701
 BRILLOUIN|   163           0.00200        0.35000       -0.37528        0.22454
 BRILLOUIN|   164           0.00200        0.35000       -0.37528        0.10206
 BRILLOUIN|   165           0.00200        0.35000       -0.37528       -0.02041
 BRILLOUIN|   166           0.00200        0.35000       -0.37528       -0.14289
 BRILLOUIN|   167           0.00200        0.35000       -0.37528       -0.26536
 BRILLOUIN|   168           0.00200        0.35000       -0.37528       -0.38784
 BRILLOUIN|   169           0.00200       -0.65000        0.20207       -0.10206
 BRILLOUIN|   170           0.00200       -0.65000        0.20207       -0.22454
 BRILLOUIN|   171           0.00200       -0.65000        0.08660       -0.30619
 BRILLOUIN|   172           0.00200        0.35000       -0.49075        0.38784
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 BRILLOUIN|   181           0.00200        0.35000        0.54848        0.14289
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 BRILLOUIN|   198           0.00200       -0.65000       -0.14434        0.14289
 BRILLOUIN|   199           0.00200       -0.65000       -0.14434        0.02041
 BRILLOUIN|   200           0.00200        0.35000        0.43301        0.30619
 BRILLOUIN|   201           0.00200        0.25000        0.37528        0.26536
 BRILLOUIN|   202           0.00200        0.25000        0.37528        0.14289
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 BRILLOUIN|   211           0.00200        0.25000        0.25981        0.30619
 BRILLOUIN|   212           0.00200        0.25000        0.25981        0.18371
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 BRILLOUIN|   229           0.00200        0.25000        0.14434        0.59196
 BRILLOUIN|   230           0.00200        0.25000        0.14434        0.46949
 BRILLOUIN|   231           0.00200        0.25000        0.02887        0.38784
 BRILLOUIN|   232           0.00200        0.25000        0.02887        0.26536
 BRILLOUIN|   233           0.00200        0.25000        0.02887        0.14289
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 BRILLOUIN|   240           0.00200        0.25000        0.02887        0.51031
 BRILLOUIN|   241           0.00200        0.25000       -0.08660        0.42866
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 BRILLOUIN|   250           0.00200        0.25000       -0.08660        0.55114
 BRILLOUIN|   251           0.00200        0.25000       -0.20207        0.46949
 BRILLOUIN|   252           0.00200        0.25000       -0.20207        0.34701
 BRILLOUIN|   253           0.00200        0.25000       -0.20207        0.22454
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 BRILLOUIN|   255           0.00200        0.25000       -0.20207       -0.02041
 BRILLOUIN|   256           0.00200        0.25000       -0.20207       -0.14289
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 BRILLOUIN|   258           0.00200        0.25000       -0.20207       -0.38784
 BRILLOUIN|   259           0.00200        0.25000       -0.20207       -0.51031
 BRILLOUIN|   260           0.00200        0.25000       -0.20207        0.59196
 BRILLOUIN|   261           0.00200        0.25000       -0.31754        0.51031
 BRILLOUIN|   262           0.00200        0.25000       -0.31754        0.38784
 BRILLOUIN|   263           0.00200        0.25000       -0.31754        0.26536
 BRILLOUIN|   264           0.00200        0.25000       -0.31754        0.14289
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 BRILLOUIN|   266           0.00200        0.25000       -0.31754       -0.10206
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 BRILLOUIN|   270           0.00200        0.25000       -0.31754       -0.59196
 BRILLOUIN|   271           0.00200        0.25000       -0.43301        0.55114
 BRILLOUIN|   272           0.00200        0.25000       -0.43301        0.42866
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 BRILLOUIN|   281           0.00200        0.25000        0.60622        0.18371
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 BRILLOUIN|   289           0.00200        0.25000       -0.54848       -0.38784
 BRILLOUIN|   290           0.00200        0.25000        0.60622        0.30619
 BRILLOUIN|   291           0.00200        0.25000        0.49075        0.22454
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 BRILLOUIN|   299           0.00200        0.25000        0.49075        0.46949
 BRILLOUIN|   300           0.00200        0.25000        0.49075        0.34701
 BRILLOUIN|   301           0.00200        0.15000        0.43301        0.30619
 BRILLOUIN|   302           0.00200        0.15000        0.43301        0.18371
 BRILLOUIN|   303           0.00200        0.15000        0.43301        0.06124
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 BRILLOUIN|   311           0.00200        0.15000        0.31754        0.34701
 BRILLOUIN|   312           0.00200        0.15000        0.31754        0.22454
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 BRILLOUIN|   318           0.00200        0.15000        0.31754       -0.51031
 BRILLOUIN|   319           0.00200        0.15000        0.31754        0.59196
 BRILLOUIN|   320           0.00200        0.15000        0.31754        0.46949
 BRILLOUIN|   321           0.00200        0.15000        0.20207        0.38784
 BRILLOUIN|   322           0.00200        0.15000        0.20207        0.26536
 BRILLOUIN|   323           0.00200        0.15000        0.20207        0.14289
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 BRILLOUIN|   330           0.00200        0.15000        0.20207        0.51031
 BRILLOUIN|   331           0.00200        0.15000        0.08660        0.42866
 BRILLOUIN|   332           0.00200        0.15000        0.08660        0.30619
 BRILLOUIN|   333           0.00200        0.15000        0.08660        0.18371
 BRILLOUIN|   334           0.00200        0.15000        0.08660        0.06124
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 BRILLOUIN|   341           0.00200        0.15000       -0.02887        0.46949
 BRILLOUIN|   342           0.00200        0.15000       -0.02887        0.34701
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 BRILLOUIN|   361           0.00200        0.15000       -0.25981        0.55114
 BRILLOUIN|   362           0.00200        0.15000       -0.25981        0.42866
 BRILLOUIN|   363           0.00200        0.15000       -0.25981        0.30619
 BRILLOUIN|   364           0.00200        0.15000       -0.25981        0.18371
 BRILLOUIN|   365           0.00200        0.15000       -0.25981        0.06124
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 BRILLOUIN|   371           0.00200        0.15000       -0.37528        0.59196
 BRILLOUIN|   372           0.00200        0.15000       -0.37528        0.46949
 BRILLOUIN|   373           0.00200        0.15000       -0.37528        0.34701
 BRILLOUIN|   374           0.00200        0.15000       -0.37528        0.22454
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 BRILLOUIN|   381           0.00200        0.15000        0.66395        0.22454
 BRILLOUIN|   382           0.00200        0.15000        0.66395        0.10206
 BRILLOUIN|   383           0.00200        0.15000       -0.49075        0.38784
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 BRILLOUIN|   392           0.00200        0.15000        0.54848        0.14289
 BRILLOUIN|   393           0.00200        0.15000        0.54848        0.02041
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 BRILLOUIN|   400           0.00200        0.15000        0.54848        0.38784
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 BRILLOUIN|   413           0.00200        0.05000        0.37528        0.14289
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 BRILLOUIN|   420           0.00200        0.05000        0.37528        0.51031
 BRILLOUIN|   421           0.00200        0.05000        0.25981        0.42866
 BRILLOUIN|   422           0.00200        0.05000        0.25981        0.30619
 BRILLOUIN|   423           0.00200        0.05000        0.25981        0.18371
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 BRILLOUIN|   432           0.00200        0.05000        0.14434        0.34701
 BRILLOUIN|   433           0.00200        0.05000        0.14434        0.22454
 BRILLOUIN|   434           0.00200        0.05000        0.14434        0.10206
 BRILLOUIN|   435           0.00200        0.05000        0.14434       -0.02041
 BRILLOUIN|   436           0.00200        0.05000        0.14434       -0.14289
 BRILLOUIN|   437           0.00200        0.05000        0.14434       -0.26536
 BRILLOUIN|   438           0.00200        0.05000        0.14434       -0.38784
 BRILLOUIN|   439           0.00200        0.05000        0.14434       -0.51031
 BRILLOUIN|   440           0.00200        0.05000        0.14434        0.59196
 BRILLOUIN|   441           0.00200        0.05000        0.02887        0.51031
 BRILLOUIN|   442           0.00200        0.05000        0.02887        0.38784
 BRILLOUIN|   443           0.00200        0.05000        0.02887        0.26536
 BRILLOUIN|   444           0.00200        0.05000        0.02887        0.14289
 BRILLOUIN|   445           0.00200        0.05000        0.02887        0.02041
 BRILLOUIN|   446           0.00200        0.05000        0.02887       -0.10206
 BRILLOUIN|   447           0.00200        0.05000        0.02887       -0.22454
 BRILLOUIN|   448           0.00200        0.05000        0.02887       -0.34701
 BRILLOUIN|   449           0.00200        0.05000        0.02887       -0.46949
 BRILLOUIN|   450           0.00200        0.05000        0.02887       -0.59196
 BRILLOUIN|   451           0.00200        0.05000       -0.08660        0.55114
 BRILLOUIN|   452           0.00200        0.05000       -0.08660        0.42866
 BRILLOUIN|   453           0.00200        0.05000       -0.08660        0.30619
 BRILLOUIN|   454           0.00200        0.05000       -0.08660        0.18371
 BRILLOUIN|   455           0.00200        0.05000       -0.08660        0.06124
 BRILLOUIN|   456           0.00200        0.05000       -0.08660       -0.06124
 BRILLOUIN|   457           0.00200        0.05000       -0.08660       -0.18371
 BRILLOUIN|   458           0.00200        0.05000       -0.08660       -0.30619
 BRILLOUIN|   459           0.00200        0.05000       -0.08660       -0.42866
 BRILLOUIN|   460           0.00200        0.05000       -0.08660       -0.55114
 BRILLOUIN|   461           0.00200        0.05000       -0.20207        0.59196
 BRILLOUIN|   462           0.00200        0.05000       -0.20207        0.46949
 BRILLOUIN|   463           0.00200        0.05000       -0.20207        0.34701
 BRILLOUIN|   464           0.00200        0.05000       -0.20207        0.22454
 BRILLOUIN|   465           0.00200        0.05000       -0.20207        0.10206
 BRILLOUIN|   466           0.00200        0.05000       -0.20207       -0.02041
 BRILLOUIN|   467           0.00200        0.05000       -0.20207       -0.14289
 BRILLOUIN|   468           0.00200        0.05000       -0.20207       -0.26536
 BRILLOUIN|   469           0.00200        0.05000       -0.20207       -0.38784
 BRILLOUIN|   470           0.00200        0.05000       -0.20207       -0.51031
 BRILLOUIN|   471           0.00200        0.05000       -0.31754       -0.59196
 BRILLOUIN|   472           0.00200        0.05000       -0.31754        0.51031
 BRILLOUIN|   473           0.00200        0.05000       -0.31754        0.38784
 BRILLOUIN|   474           0.00200        0.05000       -0.31754        0.26536
 BRILLOUIN|   475           0.00200        0.05000       -0.31754        0.14289
 BRILLOUIN|   476           0.00200        0.05000       -0.31754        0.02041
 BRILLOUIN|   477           0.00200        0.05000       -0.31754       -0.10206
 BRILLOUIN|   478           0.00200        0.05000       -0.31754       -0.22454
 BRILLOUIN|   479           0.00200        0.05000       -0.31754       -0.34701
 BRILLOUIN|   480           0.00200        0.05000       -0.31754       -0.46949
 BRILLOUIN|   481           0.00200        0.05000       -0.43301       -0.55114
 BRILLOUIN|   482           0.00200        0.05000       -0.43301        0.55114
 BRILLOUIN|   483           0.00200        0.05000       -0.43301        0.42866
 BRILLOUIN|   484           0.00200        0.05000       -0.43301        0.30619
 BRILLOUIN|   485           0.00200        0.05000       -0.43301        0.18371
 BRILLOUIN|   486           0.00200        0.05000       -0.43301        0.06124
 BRILLOUIN|   487           0.00200        0.05000       -0.43301       -0.06124
 BRILLOUIN|   488           0.00200        0.05000       -0.43301       -0.18371
 BRILLOUIN|   489           0.00200        0.05000       -0.43301       -0.30619
 BRILLOUIN|   490           0.00200        0.05000       -0.43301       -0.42866
 BRILLOUIN|   491           0.00200        0.05000        0.60622        0.30619
 BRILLOUIN|   492           0.00200        0.05000        0.60622        0.18371
 BRILLOUIN|   493           0.00200        0.05000        0.60622        0.06124
 BRILLOUIN|   494           0.00200        0.05000        0.60622       -0.06124
 BRILLOUIN|   495           0.00200        0.05000       -0.54848        0.22454
 BRILLOUIN|   496           0.00200        0.05000       -0.54848        0.10206
 BRILLOUIN|   497           0.00200        0.05000       -0.54848       -0.02041
 BRILLOUIN|   498           0.00200        0.05000       -0.54848       -0.14289
 BRILLOUIN|   499           0.00200        0.05000       -0.54848       -0.26536
 BRILLOUIN|   500           0.00200        0.05000       -0.54848       -0.38784
 *******************************************************************************

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 **                                                ... make the atoms dance   **
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 **            Copyright (C) by CP2K developers group (2000 - 2016)           **
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 DFT| Spin restricted Kohn-Sham (RKS) calculation                            RKS
 DFT| Multiplicity                                                             1
 DFT| Number of spin states                                                    1
 DFT| Charge                                                                   0
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                                  NONE
 DFT| XC derivatives                                                          PW
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| PBE:
 FUNCTIONAL| PBEsol, J.P. Perdew et al., Phys. Rev. Letter, vol 100,n 13, p. 136
 FUNCTIONAL| 406, (2008) {spin unpolarized}                                     
 vdW POTENTIAL|                                                   Pair Potential
 vdW POTENTIAL|          DFT-D3 (Version 3.1)
 vdW POTENTIAL|          Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
 vdW POTENTIAL|          Zero Damping
 vdW POTENTIAL|          Cutoff Radius [Bohr]:                             20.00
 vdW POTENTIAL|          s6 Scaling Factor:                               1.0000
 vdW POTENTIAL|          sr6 Scaling Factor:                              1.3450
 vdW POTENTIAL|          s8 Scaling Factor:                               0.6120
 vdW POTENTIAL|          Cutoff for CN calculation:                   0.1000E-05

 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    5
 QS| Density cutoff [a.u.]:                                                650.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               650.0
 QS|                           2) grid level                               216.7
 QS|                           3) grid level                                72.2
 QS|                           4) grid level                                24.1
 QS|                           5) grid level                                 8.0
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        25.0
 QS| Consistent realspace mapping and integration 
 QS| Interaction thresholds: eps_pgf_orb:                                1.0E-06
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-14
 QS|                         eps_rho_gspace:                             1.0E-12
 QS|                         eps_rho_rspace:                             1.0E-12
 QS|                         eps_gvg_rspace:                             1.0E-06
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   1.0E-08


 ATOMIC KIND INFORMATION

  1. Atomic kind: Na                                    Number of atoms:       2

     Orbital Basis Set                                     DZVP-MOLOPT-SR-GTH-q9

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                7
       Number of Cartesian basis functions:                                    9
       Number of spherical basis functions:                                    9
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               23.518801       0.288931
                                                        11.135656       0.787174
                                                         4.647814      -0.190850
                                                         1.866708      -0.573823
                                                         0.734684      -0.276866
                                                         0.275673      -0.024211
                                                         0.049895      -0.000019

                          1       2    3s               23.518801       0.039212
                                                        11.135656       0.138585
                                                         4.647814      -0.048916
                                                         1.866708      -0.102378
                                                         0.734684      -0.139633
                                                         0.275673       0.012767
                                                         0.049895       0.077569

                          1       3    4s               23.518801       0.303698
                                                        11.135656      -0.548845
                                                         4.647814       0.534441
                                                         1.866708      -0.220920
                                                         0.734684       0.980584
                                                         0.275673      -0.653367
                                                         0.049895       0.063703

                          1       4    3px              23.518801      -2.919466
                                                        11.135656      -2.855941
                                                         4.647814      -2.579491
                                                         1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067
                          1       4    3py              23.518801      -2.919466
                                                        11.135656      -2.855941
                                                         4.647814      -2.579491
                                                         1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067
                          1       4    3pz              23.518801      -2.919466
                                                        11.135656      -2.855941
                                                         4.647814      -2.579491
                                                         1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067

                          1       5    4px              23.518801      -0.381914
                                                        11.135656      -0.488169
                                                         4.647814      -0.407378
                                                         1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563
                          1       5    4py              23.518801      -0.381914
                                                        11.135656      -0.488169
                                                         4.647814      -0.407378
                                                         1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563
                          1       5    4pz              23.518801      -0.381914
                                                        11.135656      -0.488169
                                                         4.647814      -0.407378
                                                         1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563

     Potential information for                                        GTH-PBE-q9

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               8.937631
       Electronic configuration (s p d ...):                               3   6

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.236523    0.295105   -0.913885

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.143560   34.601492
                   1    0.129932  -14.277462

  2. Atomic kind: S                                     Number of atoms:       1

     Orbital Basis Set                                        TZVP-MOLOPT-GTH-q6

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               7
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   18
       Number of spherical basis functions:                                   17
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                3.817591       0.157264
                                                         2.362752      -0.510082
                                                         0.861004      -0.067545
                                                         0.417525       0.341507
                                                         0.181514       0.065073
                                                         0.070571       0.000166

                          1       2    3s                3.817591      -0.204385
                                                         2.362752       0.558740
                                                         0.861004       0.301625
                                                         0.417525      -0.627222
                                                         0.181514       0.190853
                                                         0.070571       0.080605

                          1       3    4s                3.817591      -1.028748
                                                         2.362752       1.936036
                                                         0.861004       0.140522
                                                         0.417525      -0.138514
                                                         0.181514       0.081374
                                                         0.070571      -0.058475

                          1       4    3px               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588
                          1       4    3py               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588
                          1       4    3pz               3.817591      -0.172386
                                                         2.362752      -0.175607
                                                         0.861004       0.224215
                                                         0.417525       0.286358
                                                         0.181514       0.049699
                                                         0.070571       0.001588

                          1       5    4px               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489
                          1       5    4py               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489
                          1       5    4pz               3.817591       0.011373
                                                         2.362752       0.235342
                                                         0.861004      -0.175793
                                                         0.417525      -0.223923
                                                         0.181514       0.115877
                                                         0.070571       0.033489

                          1       6    5px               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715
                          1       6    5py               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715
                          1       6    5pz               3.817591      -0.999910
                                                         2.362752       1.827963
                                                         0.861004      -1.566915
                                                         0.417525       0.819066
                                                         0.181514       0.069667
                                                         0.070571      -0.035715

                          1       7    4dx2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330
                          1       7    4dxy              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dxz              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dy2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330
                          1       7    4dyz              3.817591       0.231456
                                                         2.362752       1.396548
                                                         0.861004       0.785669
                                                         0.417525       0.303263
                                                         0.181514       0.030598
                                                         0.070571      -0.000571
                          1       7    4dz2              3.817591       0.133631
                                                         2.362752       0.806297
                                                         0.861004       0.453606
                                                         0.417525       0.175089
                                                         0.181514       0.017666
                                                         0.070571      -0.000330

     Potential information for                                        GTH-PBE-q6

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               2.834467
       Electronic configuration (s p d ...):                               2   4

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.420000   -5.986260

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.364820   13.143544   -4.241830
                                   -4.241830    5.476180
                   1    0.409480    3.700891


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   2
                             - Atoms:                                          3
                             - Shell sets:                                     3
                             - Shells:                                        17
                             - Primitive Cartesian functions:                 20
                             - Cartesian basis functions:                     36
                             - Spherical basis functions:                     35

  Maximum angular momentum of- Orbital basis functions:                        2
                             - Local part of the GTH pseudopotential:          2
                             - Non-local part of the GTH pseudopotential:      2


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 Na  11    1.161617    1.341320    1.422684      9.00      22.9898
       2     1 Na  11    5.808082    4.023958    3.319597      9.00      22.9898
       3     2 S   16   -1.161616    0.000000    0.474228      6.00      32.0650




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                              50
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-07
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-07
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        added MOs                                        20   20
                        --------------------------------------------------------
                        Mixing method:                            BROYDEN_MIXING
                                                charge density mixing in g-space
                        --------------------------------------------------------
                        Smear method:                                FERMI_DIRAC
                        Electronic temperature [K]:                        300.0
                        Electronic temperature [a.u.]:                  9.50E-04
                        Accuracy threshold:                             1.00E-10
                        --------------------------------------------------------
                        No outer SCF

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    650.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -52      52                Points:         105
 PW_GRID|   Bounds   2            -52      52                Points:         105
 PW_GRID|   Bounds   3            -52      52                Points:         105
 PW_GRID| Volume element (a.u.^3)  0.4135E-03     Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            18087.9       18165       18060
 PW_GRID|   G-Rays                                 172.3         173         172
 PW_GRID|   Real Space Points                    18087.9       22050       11025

 PW_GRID| Information for grid number                                          2
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    216.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -30      29                Points:          60
 PW_GRID|   Bounds   2            -30      29                Points:          60
 PW_GRID|   Bounds   3            -30      29                Points:          60
 PW_GRID| Volume element (a.u.^3)  0.2216E-02     Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             3375.0        3540        3240
 PW_GRID|   G-Rays                                  56.2          59          54
 PW_GRID|   Real Space Points                     3375.0        3840        2940

 PW_GRID| Information for grid number                                          3
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     72.2
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -16      16                Points:          33
 PW_GRID|   Bounds   2            -16      16                Points:          33
 PW_GRID|   Bounds   3            -16      16                Points:          33
 PW_GRID| Volume element (a.u.^3)  0.1332E-01     Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              561.5         660         495
 PW_GRID|   G-Rays                                  17.0          20          15
 PW_GRID|   Real Space Points                      561.5         825         528

 PW_GRID| Information for grid number                                          4
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     24.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -10       9                Points:          20
 PW_GRID|   Bounds   2            -10       9                Points:          20
 PW_GRID|   Bounds   3            -10       9                Points:          20
 PW_GRID| Volume element (a.u.^3)  0.5984E-01     Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              125.0         140         100
 PW_GRID|   G-Rays                                   6.2           7           5
 PW_GRID|   Real Space Points                      125.0         180          80

 PW_GRID| Information for grid number                                          5
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      8.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -5       5                Points:          11
 PW_GRID|   Bounds   2             -5       5                Points:          11
 PW_GRID|   Bounds   3             -5       5                Points:          11
 PW_GRID| Volume element (a.u.^3)  0.3596         Volume (a.u.^3)       478.6853
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               20.8          33          11
 PW_GRID|   G-Rays                                   1.9           3           1
 PW_GRID|   Real Space Points                       20.8          44          11

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -52      52                Points:         105
 RS_GRID|   Bounds   2            -52      52                Points:         105
 RS_GRID|   Bounds   3            -52      52                Points:         105
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -30      29                Points:          60
 RS_GRID|   Bounds   2            -30      29                Points:          60
 RS_GRID|   Bounds   3            -30      29                Points:          60
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -16      16                Points:          33
 RS_GRID|   Bounds   2            -16      16                Points:          33
 RS_GRID|   Bounds   3            -16      16                Points:          33
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1            -10       9                Points:          20
 RS_GRID|   Bounds   2            -10       9                Points:          20
 RS_GRID|   Bounds   3            -10       9                Points:          20
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          5
 RS_GRID|   Bounds   1             -5       5                Points:          11
 RS_GRID|   Bounds   2             -5       5                Points:          11
 RS_GRID|   Bounds   3             -5       5                Points:          11
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE PARTICLES (ROWS)
              Process row      Number of particles         Number of matrix rows
                        0                        1                            -1
                        1                        1                            -1
                        2                        0                            -1
                        3                        1                            -1
                        4                        0                            -1
                        5                        0                            -1
                        6                        0                            -1
                        7                        0                            -1
                      Sum                        3                            -1

 DISTRIBUTION OF THE PARTICLES (COLUMNS)
              Process col      Number of particles      Number of matrix columns
                        0                        1                            -1
                        1                        1                            -1
                        2                        0                            -1
                        3                        1                            -1
                        4                        0                            -1
                        5                        0                            -1
                        6                        0                            -1
                        7                        0                            -1
                      Sum                        3                            -1
 
 KPOINTS| Number of kpoint groups                                              1
 KPOINTS| Size of each kpoint group                                           64
 KPOINTS| Number of kpoints per group                                        500

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 CELL| Volume [angstrom^3]:                                               70.934
 CELL| Vector a [angstrom]:       4.646     0.000     0.000    |a| =       4.646
 CELL| Vector b [angstrom]:       2.323     4.024     0.000    |b| =       4.646
 CELL| Vector c [angstrom]:       2.323     1.341     3.794    |c| =       4.646
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                  RHOMBOHEDRAL
 CELL| Numerically orthorhombic:                                              NO

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1597
              Total number of matrix elements:                            200733
              Average number of particle pairs:                               25
              Maximum number of particle pairs:                              321
              Average number of matrix element:                             3137
              Maximum number of matrix elements:                           51153


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Na

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426094
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451424
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     1 NoMix/Diag. 0.60E+00   30.1     0.97252582      -104.5788829602 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     2 Broy./Diag. 0.60E+00   30.4     0.12521311      -104.1218959517  4.57E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     3 Broy./Diag. 0.60E+00   30.3     0.05174898      -104.4247071938 -3.03E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     4 Broy./Diag. 0.60E+00   30.3     0.00867356      -104.5108194757 -8.61E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     5 Broy./Diag. 0.60E+00   30.3     0.00307909      -104.4955118167  1.53E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     6 Broy./Diag. 0.60E+00   30.3     0.00299545      -104.5009980068 -5.49E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     7 Broy./Diag. 0.60E+00   30.3     0.00037919      -104.5008022768  1.96E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     8 Broy./Diag. 0.60E+00   30.3     0.00013191      -104.5025923347 -1.79E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     9 Broy./Diag. 0.60E+00   31.3     0.00002634      -104.5025977192 -5.38E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    10 Broy./Diag. 0.60E+00   30.6     0.00000420      -104.5025210354  7.67E-05

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    11 Broy./Diag. 0.60E+00   30.3     0.00000095      -104.5025591037 -3.81E-05

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    12 Broy./Diag. 0.60E+00   30.3     0.00000031      -104.5025601205 -1.02E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    13 Broy./Diag. 0.60E+00   30.3     0.00000007      -104.5025602847 -1.64E-07

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     64.97222152025560
  Hartree energy:                                              64.20375621202349
  Exchange-correlation energy:                                -16.26853799609468
  Dispersion energy:                                           -0.01746605141448
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.08874877117766

  Total energy:                                              -104.50256028470079

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.315004                              0.684996
       2     Na       1          8.315003                              0.684997
       3     S        2          7.369993                             -1.369993
 # Total charge                             24.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.523                        -0.523
      2       Na     1       9.000          9.523                        -0.523
      3       S      2       6.000          4.955                         1.045

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.502560273635510


 STRESS TENSOR [GPa]

            X               Y               Z
  X      -1.15225909      0.19497046      0.07960786
  Y       0.19497046     -1.35977200      0.08605555
  Z       0.07960786      0.08605555     -1.37147427

  1/3 Trace(stress tensor):  -1.29450179E+00

  Det(stress tensor)      :  -2.07688268E+00


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -1.48888437     -1.39384798     -1.00077301

         -0.40883264     -0.42170079      0.80933573
          0.84580781      0.15796667      0.50956420
         -0.34273170      0.89286896      0.29209589

 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5025602736
  Internal Pressure [bar]    =    -12945.0178613969
  Used time                  =              401.131
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

 CELL| Volume [angstrom^3]:                                               70.350
 CELL| Vector a [angstrom]:       4.634     0.000     0.000    |a| =       4.634
 CELL| Vector b [angstrom]:       2.317     4.013     0.000    |b| =       4.634
 CELL| Vector c [angstrom]:       2.317     1.338     3.783    |c| =       4.634
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                  RHOMBOHEDRAL
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         475914          cutoff [a.u.]          650.00
 count for grid        2:         568680          cutoff [a.u.]          216.67
 count for grid        3:         454863          cutoff [a.u.]           72.22
 count for grid        4:         336720          cutoff [a.u.]           24.07
 count for grid        5:         117251          cutoff [a.u.]            8.02
 total gridlevel count  :        1953428

 PW_GRID| Information for grid number                                          6
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    650.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -52      52                Points:         105
 PW_GRID|   Bounds   2            -52      52                Points:         105
 PW_GRID|   Bounds   3            -52      52                Points:         105
 PW_GRID| Volume element (a.u.^3)  0.4101E-03     Volume (a.u.^3)       474.7429
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            18087.9       18165       18060
 PW_GRID|   G-Rays                                 172.3         173         172
 PW_GRID|   Real Space Points                    18087.9       22050       11025

 PW_GRID| Information for grid number                                          7
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    216.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -30      29                Points:          60
 PW_GRID|   Bounds   2            -30      29                Points:          60
 PW_GRID|   Bounds   3            -30      29                Points:          60
 PW_GRID| Volume element (a.u.^3)  0.2198E-02     Volume (a.u.^3)       474.7429
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             3375.0        3540        3240
 PW_GRID|   G-Rays                                  56.2          59          54
 PW_GRID|   Real Space Points                     3375.0        3840        2940

 PW_GRID| Information for grid number                                          8
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     72.2
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -16      16                Points:          33
 PW_GRID|   Bounds   2            -16      16                Points:          33
 PW_GRID|   Bounds   3            -16      16                Points:          33
 PW_GRID| Volume element (a.u.^3)  0.1321E-01     Volume (a.u.^3)       474.7429
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              561.5         660         495
 PW_GRID|   G-Rays                                  17.0          20          15
 PW_GRID|   Real Space Points                      561.5         825         528

 PW_GRID| Information for grid number                                          9
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     24.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -10       9                Points:          20
 PW_GRID|   Bounds   2            -10       9                Points:          20
 PW_GRID|   Bounds   3            -10       9                Points:          20
 PW_GRID| Volume element (a.u.^3)  0.5934E-01     Volume (a.u.^3)       474.7429
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              125.0         140         100
 PW_GRID|   G-Rays                                   6.2           7           5
 PW_GRID|   Real Space Points                      125.0         180          80

 PW_GRID| Information for grid number                                         10
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      8.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -5       5                Points:          11
 PW_GRID|   Bounds   2             -5       5                Points:          11
 PW_GRID|   Bounds   3             -5       5                Points:          11
 PW_GRID| Volume element (a.u.^3)  0.3567         Volume (a.u.^3)       474.7429
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               20.8          33          11
 PW_GRID|   G-Rays                                   1.9           3           1
 PW_GRID|   Real Space Points                       20.8          44          11

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          6
 RS_GRID|   Bounds   1            -52      52                Points:         105
 RS_GRID|   Bounds   2            -52      52                Points:         105
 RS_GRID|   Bounds   3            -52      52                Points:         105
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          7
 RS_GRID|   Bounds   1            -30      29                Points:          60
 RS_GRID|   Bounds   2            -30      29                Points:          60
 RS_GRID|   Bounds   3            -30      29                Points:          60
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          8
 RS_GRID|   Bounds   1            -16      16                Points:          33
 RS_GRID|   Bounds   2            -16      16                Points:          33
 RS_GRID|   Bounds   3            -16      16                Points:          33
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          9
 RS_GRID|   Bounds   1            -10       9                Points:          20
 RS_GRID|   Bounds   2            -10       9                Points:          20
 RS_GRID|   Bounds   3            -10       9                Points:          20
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         10
 RS_GRID|   Bounds   1             -5       5                Points:          11
 RS_GRID|   Bounds   2             -5       5                Points:          11
 RS_GRID|   Bounds   3             -5       5                Points:          11
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1597
              Total number of matrix elements:                            200733
              Average number of particle pairs:                               25
              Maximum number of particle pairs:                              321
              Average number of matrix element:                             3137
              Maximum number of matrix elements:                           51153


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Na

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426095
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451425
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     1 Broy./Diag. 0.60E+00   30.3     0.97140059      -104.5846136904 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     2 Broy./Diag. 0.60E+00   30.9     0.12468535      -104.1234572466  4.61E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     3 Broy./Diag. 0.60E+00   30.9     0.05165624      -104.4245341151 -3.01E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     4 Broy./Diag. 0.60E+00   30.9     0.00868642      -104.5110355096 -8.65E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     5 Broy./Diag. 0.60E+00   30.9     0.00307123      -104.4958422811  1.52E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     6 Broy./Diag. 0.60E+00   30.9     0.00294264      -104.5010657093 -5.22E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     7 Broy./Diag. 0.60E+00   30.9     0.00037084      -104.5010290615  3.66E-05

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     8 Broy./Diag. 0.60E+00   30.9     0.00013122      -104.5027987560 -1.77E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     9 Broy./Diag. 0.60E+00   30.9     0.00002579      -104.5028042582 -5.50E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    10 Broy./Diag. 0.60E+00   30.9     0.00000407      -104.5027267579  7.75E-05

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    11 Broy./Diag. 0.60E+00   30.9     0.00000089      -104.5027634224 -3.67E-05

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    12 Broy./Diag. 0.60E+00   30.9     0.00000030      -104.5027645020 -1.08E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    13 Broy./Diag. 0.60E+00   30.9     0.00000006      -104.5027646596 -1.58E-07

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     64.98053817970744
  Hartree energy:                                              64.19833424259292
  Exchange-correlation energy:                                -16.27148446273623
  Dispersion energy:                                           -0.01761864973557
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.09309447254833

  Total energy:                                              -104.50276465964217

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.314416                              0.685584
       2     Na       1          8.314450                              0.685550
       3     S        2          7.371134                             -1.371134
 # Total charge                             24.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.529                        -0.529
      2       Na     1       9.000          9.529                        -0.529
      3       S      2       6.000          4.941                         1.059

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.502764657830681


 STRESS TENSOR [GPa]

            X               Y               Z
  X      -0.92778222      0.16809587      0.05685570
  Y       0.16809587     -1.10835268      0.07600293
  Z       0.05685570      0.07600293     -1.20447591

  1/3 Trace(stress tensor):  -1.08020360E+00

  Det(stress tensor)      :  -1.19414572E+00


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -1.25243866     -1.18050142     -0.80767074

          0.18828822     -0.52902550      0.82745366
         -0.62100291      0.58858273      0.51761545
          0.76085671      0.61131203      0.21770318

 --------  Informations at step =     1 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5027646578
  Internal Pressure [bar]    =    -10802.0360448983
  Real energy change         =        -0.0002043842
  Predicted change in energy =        -0.0001117240
  Scaling factor             =         0.0000000000
  Step size                  =         0.0241721659
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              407.145

  Convergence check :
  Max. step size             =         0.0241721659
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0122051350
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0020090190
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0010784617
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =    -10902.0360448983
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      2
 --------------------------

 CELL| Volume [angstrom^3]:                                               65.935
 CELL| Vector a [angstrom]:       4.535     0.000     0.000    |a| =       4.535
 CELL| Vector b [angstrom]:       2.267     3.927     0.000    |b| =       4.535
 CELL| Vector c [angstrom]:       2.267     1.309     3.703    |c| =       4.535
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                  RHOMBOHEDRAL
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         475914          cutoff [a.u.]          650.00
 count for grid        2:         568726          cutoff [a.u.]          216.67
 count for grid        3:         454863          cutoff [a.u.]           72.22
 count for grid        4:         336912          cutoff [a.u.]           24.07
 count for grid        5:         117251          cutoff [a.u.]            8.02
 total gridlevel count  :        1953666

 PW_GRID| Information for grid number                                         11
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    650.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -49      49                Points:          99
 PW_GRID|   Bounds   2            -49      49                Points:          99
 PW_GRID|   Bounds   3            -49      49                Points:          99
 PW_GRID| Volume element (a.u.^3)  0.4586E-03     Volume (a.u.^3)       444.9517
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            15160.9       15246       15147
 PW_GRID|   G-Rays                                 153.1         154         153
 PW_GRID|   Real Space Points                    15160.9       19602        9801

 PW_GRID| Information for grid number                                         12
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    216.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -30      29                Points:          60
 PW_GRID|   Bounds   2            -30      29                Points:          60
 PW_GRID|   Bounds   3            -30      29                Points:          60
 PW_GRID| Volume element (a.u.^3)  0.2060E-02     Volume (a.u.^3)       444.9517
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             3375.0        3540        3240
 PW_GRID|   G-Rays                                  56.2          59          54
 PW_GRID|   Real Space Points                     3375.0        3840        2940

 PW_GRID| Information for grid number                                         13
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     72.2
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -16      16                Points:          33
 PW_GRID|   Bounds   2            -16      16                Points:          33
 PW_GRID|   Bounds   3            -16      16                Points:          33
 PW_GRID| Volume element (a.u.^3)  0.1238E-01     Volume (a.u.^3)       444.9517
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              561.5         660         495
 PW_GRID|   G-Rays                                  17.0          20          15
 PW_GRID|   Real Space Points                      561.5         825         528

 PW_GRID| Information for grid number                                         14
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     24.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -10       9                Points:          20
 PW_GRID|   Bounds   2            -10       9                Points:          20
 PW_GRID|   Bounds   3            -10       9                Points:          20
 PW_GRID| Volume element (a.u.^3)  0.5562E-01     Volume (a.u.^3)       444.9517
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              125.0         140         100
 PW_GRID|   G-Rays                                   6.2           7           5
 PW_GRID|   Real Space Points                      125.0         180          80

 PW_GRID| Information for grid number                                         15
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      8.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -5       5                Points:          11
 PW_GRID|   Bounds   2             -5       5                Points:          11
 PW_GRID|   Bounds   3             -5       5                Points:          11
 PW_GRID| Volume element (a.u.^3)  0.3343         Volume (a.u.^3)       444.9517
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               20.8          33          11
 PW_GRID|   G-Rays                                   1.9           3           1
 PW_GRID|   Real Space Points                       20.8          44          11

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         11
 RS_GRID|   Bounds   1            -49      49                Points:          99
 RS_GRID|   Bounds   2            -49      49                Points:          99
 RS_GRID|   Bounds   3            -49      49                Points:          99
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         12
 RS_GRID|   Bounds   1            -30      29                Points:          60
 RS_GRID|   Bounds   2            -30      29                Points:          60
 RS_GRID|   Bounds   3            -30      29                Points:          60
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         13
 RS_GRID|   Bounds   1            -16      16                Points:          33
 RS_GRID|   Bounds   2            -16      16                Points:          33
 RS_GRID|   Bounds   3            -16      16                Points:          33
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         14
 RS_GRID|   Bounds   1            -10       9                Points:          20
 RS_GRID|   Bounds   2            -10       9                Points:          20
 RS_GRID|   Bounds   3            -10       9                Points:          20
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         15
 RS_GRID|   Bounds   1             -5       5                Points:          11
 RS_GRID|   Bounds   2             -5       5                Points:          11
 RS_GRID|   Bounds   3             -5       5                Points:          11
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1640
              Total number of matrix elements:                            209208
              Average number of particle pairs:                               26
              Maximum number of particle pairs:                              321
              Average number of matrix element:                             3269
              Maximum number of matrix elements:                           58089


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Na

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426095
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451425
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     1 NoMix/Diag. 0.60E+00   30.5     0.95929655      -104.6314450094 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     2 Broy./Diag. 0.60E+00   31.0     0.12123695      -104.1313437777  5.00E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     3 Broy./Diag. 0.60E+00   31.1     0.05128718      -104.4209790951 -2.90E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     4 Broy./Diag. 0.60E+00   31.1     0.00870701      -104.5108286122 -8.98E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     5 Broy./Diag. 0.60E+00   31.1     0.00298236      -104.4964628013  1.44E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     6 Broy./Diag. 0.60E+00   31.1     0.00258670      -104.4996752524 -3.21E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     7 Broy./Diag. 0.60E+00   31.1     0.00031397      -104.5006912438 -1.02E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     8 Broy./Diag. 0.60E+00   31.1     0.00012618      -104.5023515676 -1.66E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     9 Broy./Diag. 0.60E+00   31.0     0.00002165      -104.5023651450 -1.36E-05

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    10 Broy./Diag. 0.60E+00   31.1     0.00000313      -104.5022859269  7.92E-05

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    11 Broy./Diag. 0.60E+00   31.0     0.00000055      -104.5023131685 -2.72E-05

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    12 Broy./Diag. 0.60E+00   31.0     0.00000024      -104.5023143870 -1.22E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    13 Broy./Diag. 0.60E+00   31.0     0.00000008      -104.5023143500  3.70E-08

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     65.05204825575971
  Hartree energy:                                              64.15255682962403
  Exchange-correlation energy:                                -16.29544422832785
  Dispersion energy:                                           -0.01894123756081
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.12629331145922

  Total energy:                                              -104.50231434997565

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.311515                              0.688485
       2     Na       1          8.312945                              0.687055
       3     S        2          7.375540                             -1.375540
 # Total charge                             24.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.583                        -0.583
      2       Na     1       9.000          9.583                        -0.583
      3       S      2       6.000          4.833                         1.167

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.502314234933579


 STRESS TENSOR [GPa]

            X               Y               Z
  X       1.15365403     -0.15683481     -0.20802785
  Y      -0.15683481      1.28410617     -0.06660712
  Z      -0.20802785     -0.06660712      0.29860698

  1/3 Trace(stress tensor):   9.12122393E-01

  Det(stress tensor)      :   3.69980864E-01


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

          0.24088748      1.10300792      1.39247178

          0.23702704      0.77558021     -0.58505857
          0.09735007      0.58022738      0.80861558
          0.96661324     -0.24861924      0.06202679

 --------  Informations at step =     2 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5023142349
  Internal Pressure [bar]    =      9121.2239301750
  Real energy change         =         0.0004504229
  Predicted change in energy =        -0.0007597256
  Scaling factor             =         0.0000000000
  Step size                  =         0.1871314688
  Trust radius               =         0.4724315332
  Decrease in energy         =                   NO
  Used time                  =              409.075

  Convergence check :
  Max. step size             =         0.1871314688
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0955754379
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0058357994
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0023456280
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      9021.2239301750
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      3
 --------------------------

 CELL| Volume [angstrom^3]:                                               68.171
 CELL| Vector a [angstrom]:       4.585     0.000     0.000    |a| =       4.585
 CELL| Vector b [angstrom]:       2.293     3.971     0.000    |b| =       4.585
 CELL| Vector c [angstrom]:       2.293     1.324     3.744    |c| =       4.585
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                  RHOMBOHEDRAL
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         475985          cutoff [a.u.]          650.00
 count for grid        2:         568792          cutoff [a.u.]          216.67
 count for grid        3:         454875          cutoff [a.u.]           72.22
 count for grid        4:         337027          cutoff [a.u.]           24.07
 count for grid        5:         117318          cutoff [a.u.]            8.02
 total gridlevel count  :        1953997

 PW_GRID| Information for grid number                                         16
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    650.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -49      49                Points:          99
 PW_GRID|   Bounds   2            -49      49                Points:          99
 PW_GRID|   Bounds   3            -49      49                Points:          99
 PW_GRID| Volume element (a.u.^3)  0.4741E-03     Volume (a.u.^3)       460.0422
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            15160.9       15246       15147
 PW_GRID|   G-Rays                                 153.1         154         153
 PW_GRID|   Real Space Points                    15160.9       19602        9801

 PW_GRID| Information for grid number                                         17
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    216.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -30      29                Points:          60
 PW_GRID|   Bounds   2            -30      29                Points:          60
 PW_GRID|   Bounds   3            -30      29                Points:          60
 PW_GRID| Volume element (a.u.^3)  0.2130E-02     Volume (a.u.^3)       460.0422
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             3375.0        3540        3240
 PW_GRID|   G-Rays                                  56.2          59          54
 PW_GRID|   Real Space Points                     3375.0        3840        2940

 PW_GRID| Information for grid number                                         18
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     72.2
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -16      16                Points:          33
 PW_GRID|   Bounds   2            -16      16                Points:          33
 PW_GRID|   Bounds   3            -16      16                Points:          33
 PW_GRID| Volume element (a.u.^3)  0.1280E-01     Volume (a.u.^3)       460.0422
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              561.5         660         495
 PW_GRID|   G-Rays                                  17.0          20          15
 PW_GRID|   Real Space Points                      561.5         825         528

 PW_GRID| Information for grid number                                         19
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     24.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -10       9                Points:          20
 PW_GRID|   Bounds   2            -10       9                Points:          20
 PW_GRID|   Bounds   3            -10       9                Points:          20
 PW_GRID| Volume element (a.u.^3)  0.5751E-01     Volume (a.u.^3)       460.0422
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              125.0         140         100
 PW_GRID|   G-Rays                                   6.2           7           5
 PW_GRID|   Real Space Points                      125.0         180          80

 PW_GRID| Information for grid number                                         20
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      8.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -5       5                Points:          11
 PW_GRID|   Bounds   2             -5       5                Points:          11
 PW_GRID|   Bounds   3             -5       5                Points:          11
 PW_GRID| Volume element (a.u.^3)  0.3456         Volume (a.u.^3)       460.0422
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               20.8          33          11
 PW_GRID|   G-Rays                                   1.9           3           1
 PW_GRID|   Real Space Points                       20.8          44          11

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         16
 RS_GRID|   Bounds   1            -49      49                Points:          99
 RS_GRID|   Bounds   2            -49      49                Points:          99
 RS_GRID|   Bounds   3            -49      49                Points:          99
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         17
 RS_GRID|   Bounds   1            -30      29                Points:          60
 RS_GRID|   Bounds   2            -30      29                Points:          60
 RS_GRID|   Bounds   3            -30      29                Points:          60
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         18
 RS_GRID|   Bounds   1            -16      16                Points:          33
 RS_GRID|   Bounds   2            -16      16                Points:          33
 RS_GRID|   Bounds   3            -16      16                Points:          33
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         19
 RS_GRID|   Bounds   1            -10       9                Points:          20
 RS_GRID|   Bounds   2            -10       9                Points:          20
 RS_GRID|   Bounds   3            -10       9                Points:          20
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         20
 RS_GRID|   Bounds   1             -5       5                Points:          11
 RS_GRID|   Bounds   2             -5       5                Points:          11
 RS_GRID|   Bounds   3             -5       5                Points:          11
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1597
              Total number of matrix elements:                            200733
              Average number of particle pairs:                               25
              Maximum number of particle pairs:                              321
              Average number of matrix element:                             3137
              Maximum number of matrix elements:                           51153


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Na

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426095
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451425
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     1 Broy./Diag. 0.60E+00   30.4     0.96635440      -104.6066725849 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     2 Broy./Diag. 0.60E+00   31.0     0.12282235      -104.1285652473  4.78E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     3 Broy./Diag. 0.60E+00   31.0     0.05138521      -104.4233078013 -2.95E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     4 Broy./Diag. 0.60E+00   31.0     0.00871471      -104.5112998950 -8.80E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     5 Broy./Diag. 0.60E+00   31.0     0.00303339      -104.4965213508  1.48E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     6 Broy./Diag. 0.60E+00   31.0     0.00275522      -104.5007593828 -4.24E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     7 Broy./Diag. 0.60E+00   31.0     0.00034183      -104.5012789687 -5.20E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     8 Broy./Diag. 0.60E+00   31.0     0.00012827      -104.5029841845 -1.71E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     9 Broy./Diag. 0.60E+00   31.0     0.00002368      -104.5029918614 -7.68E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    10 Broy./Diag. 0.60E+00   31.1     0.00000360      -104.5029127188  7.91E-05

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    11 Broy./Diag. 0.60E+00   31.0     0.00000069      -104.5029444257 -3.17E-05

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    12 Broy./Diag. 0.60E+00   31.0     0.00000027      -104.5029456483 -1.22E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    13 Broy./Diag. 0.60E+00   31.0     0.00000006      -104.5029457709 -1.23E-07

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     65.01322287339804
  Hartree energy:                                              64.17724173172084
  Exchange-correlation energy:                                -16.28264643633178
  Dispersion energy:                                           -0.01822997018482
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.10929151036597

  Total energy:                                              -104.50294577086845

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.312661                              0.687339
       2     Na       1          8.313005                              0.686995
       3     S        2          7.374335                             -1.374335
 # Total charge                             24.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.555                        -0.555
      2       Na     1       9.000          9.555                        -0.555
      3       S      2       6.000          4.889                         1.111

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.502945741834580


 STRESS TENSOR [GPa]

            X               Y               Z
  X      -0.01372323      0.08628858     -0.00858834
  Y       0.08628858     -0.15459924      0.06000666
  Z      -0.00858834      0.06000666     -0.49520819

  1/3 Trace(stress tensor):  -2.21176887E-01

  Det(stress tensor)      :   2.60842600E-03


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -0.50658880     -0.18480384      0.02786198

          0.04853121     -0.43545775      0.89890003
         -0.17940555      0.88152367      0.43672608
          0.98257741      0.18246250      0.03534212

 --------  Informations at step =     3 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5029457418
  Internal Pressure [bar]    =     -2211.7688734477
  Real energy change         =        -0.0006315069
  Predicted change in energy =        -0.0006913196
  Scaling factor             =         0.0000000000
  Step size                  =         0.0958003625
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              408.629

  Convergence check :
  Max. step size             =         0.0958003625
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0522233619
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0029882450
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0009444541
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =     -2311.7688734477
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      4
 --------------------------

 CELL| Volume [angstrom^3]:                                               68.112
 CELL| Vector a [angstrom]:       4.584     0.000     0.000    |a| =       4.584
 CELL| Vector b [angstrom]:       2.292     3.970     0.000    |b| =       4.584
 CELL| Vector c [angstrom]:       2.292     1.323     3.743    |c| =       4.584
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                  RHOMBOHEDRAL
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         475972          cutoff [a.u.]          650.00
 count for grid        2:         568769          cutoff [a.u.]          216.67
 count for grid        3:         454875          cutoff [a.u.]           72.22
 count for grid        4:         336959          cutoff [a.u.]           24.07
 count for grid        5:         117275          cutoff [a.u.]            8.02
 total gridlevel count  :        1953850

 PW_GRID| Information for grid number                                         21
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    650.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -49      49                Points:          99
 PW_GRID|   Bounds   2            -49      49                Points:          99
 PW_GRID|   Bounds   3            -49      49                Points:          99
 PW_GRID| Volume element (a.u.^3)  0.4737E-03     Volume (a.u.^3)       459.6444
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            15160.9       15246       15147
 PW_GRID|   G-Rays                                 153.1         154         153
 PW_GRID|   Real Space Points                    15160.9       19602        9801

 PW_GRID| Information for grid number                                         22
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    216.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -30      29                Points:          60
 PW_GRID|   Bounds   2            -30      29                Points:          60
 PW_GRID|   Bounds   3            -30      29                Points:          60
 PW_GRID| Volume element (a.u.^3)  0.2128E-02     Volume (a.u.^3)       459.6444
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             3375.0        3540        3240
 PW_GRID|   G-Rays                                  56.2          59          54
 PW_GRID|   Real Space Points                     3375.0        3840        2940

 PW_GRID| Information for grid number                                         23
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     72.2
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -16      16                Points:          33
 PW_GRID|   Bounds   2            -16      16                Points:          33
 PW_GRID|   Bounds   3            -16      16                Points:          33
 PW_GRID| Volume element (a.u.^3)  0.1279E-01     Volume (a.u.^3)       459.6444
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              561.5         660         495
 PW_GRID|   G-Rays                                  17.0          20          15
 PW_GRID|   Real Space Points                      561.5         825         528

 PW_GRID| Information for grid number                                         24
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     24.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -10       9                Points:          20
 PW_GRID|   Bounds   2            -10       9                Points:          20
 PW_GRID|   Bounds   3            -10       9                Points:          20
 PW_GRID| Volume element (a.u.^3)  0.5746E-01     Volume (a.u.^3)       459.6444
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              125.0         140         100
 PW_GRID|   G-Rays                                   6.2           7           5
 PW_GRID|   Real Space Points                      125.0         180          80

 PW_GRID| Information for grid number                                         25
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      8.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -5       5                Points:          11
 PW_GRID|   Bounds   2             -5       5                Points:          11
 PW_GRID|   Bounds   3             -5       5                Points:          11
 PW_GRID| Volume element (a.u.^3)  0.3453         Volume (a.u.^3)       459.6444
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               20.8          33          11
 PW_GRID|   G-Rays                                   1.9           3           1
 PW_GRID|   Real Space Points                       20.8          44          11

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         21
 RS_GRID|   Bounds   1            -49      49                Points:          99
 RS_GRID|   Bounds   2            -49      49                Points:          99
 RS_GRID|   Bounds   3            -49      49                Points:          99
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         22
 RS_GRID|   Bounds   1            -30      29                Points:          60
 RS_GRID|   Bounds   2            -30      29                Points:          60
 RS_GRID|   Bounds   3            -30      29                Points:          60
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         23
 RS_GRID|   Bounds   1            -16      16                Points:          33
 RS_GRID|   Bounds   2            -16      16                Points:          33
 RS_GRID|   Bounds   3            -16      16                Points:          33
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         24
 RS_GRID|   Bounds   1            -10       9                Points:          20
 RS_GRID|   Bounds   2            -10       9                Points:          20
 RS_GRID|   Bounds   3            -10       9                Points:          20
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         25
 RS_GRID|   Bounds   1             -5       5                Points:          11
 RS_GRID|   Bounds   2             -5       5                Points:          11
 RS_GRID|   Bounds   3             -5       5                Points:          11
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1597
              Total number of matrix elements:                            200733
              Average number of particle pairs:                               25
              Maximum number of particle pairs:                              321
              Average number of matrix element:                             3137
              Maximum number of matrix elements:                           51153


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Na

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426095
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451425
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     1 Broy./Diag. 0.60E+00   30.3     0.96613660      -104.6073599200 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     2 Broy./Diag. 0.60E+00   31.0     0.12276025      -104.1288125394  4.79E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     3 Broy./Diag. 0.60E+00   31.0     0.05137030      -104.4233889641 -2.95E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     4 Broy./Diag. 0.60E+00   31.0     0.00871993      -104.5114121465 -8.80E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     5 Broy./Diag. 0.60E+00   30.9     0.00303681      -104.4966388856  1.48E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     6 Broy./Diag. 0.60E+00   30.9     0.00274642      -104.5008517939 -4.21E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     7 Broy./Diag. 0.60E+00   30.9     0.00034070      -104.5013834110 -5.32E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     8 Broy./Diag. 0.60E+00   31.0     0.00012807      -104.5030868083 -1.70E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     9 Broy./Diag. 0.60E+00   31.0     0.00002359      -104.5030942195 -7.41E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    10 Broy./Diag. 0.60E+00   31.0     0.00000361      -104.5030151378  7.91E-05

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    11 Broy./Diag. 0.60E+00   31.0     0.00000069      -104.5030467387 -3.16E-05

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    12 Broy./Diag. 0.60E+00   31.0     0.00000028      -104.5030479615 -1.22E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    13 Broy./Diag. 0.60E+00   31.0     0.00000007      -104.5030480774 -1.16E-07

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     65.01412775059066
  Hartree energy:                                              64.17663656456449
  Exchange-correlation energy:                                -16.28303163998512
  Dispersion energy:                                           -0.01824678314588
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.10968967610672

  Total energy:                                              -104.50304807744658

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.312889                              0.687111
       2     Na       1          8.312757                              0.687243
       3     S        2          7.374354                             -1.374354
 # Total charge                             24.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.556                        -0.556
      2       Na     1       9.000          9.556                        -0.556
      3       S      2       6.000          4.888                         1.112

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.503048034189888


 STRESS TENSOR [GPa]

            X               Y               Z
  X       0.07638359      0.11135847      0.01312941
  Y       0.11135847     -0.15359041      0.09899598
  Z       0.01312941      0.09899598     -0.48537065

  1/3 Trace(stress tensor):  -1.87525825E-01

  Det(stress tensor)      :   1.12805844E-02


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -0.51317814     -0.17500563      0.12560630

          0.03035380     -0.40222368      0.91503812
         -0.27403366      0.87703450      0.39460870
          0.96124097      0.26272912      0.08360150

 --------  Informations at step =     4 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5030480342
  Internal Pressure [bar]    =     -1875.2582501669
  Real energy change         =        -0.0001022924
  Predicted change in energy =        -0.0000622381
  Scaling factor             =         0.0000000000
  Step size                  =         0.0288727062
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              407.745

  Convergence check :
  Max. step size             =         0.0288727062
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0091179770
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0014878804
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0006439007
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =     -1975.2582501669
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      5
 --------------------------

 CELL| Volume [angstrom^3]:                                               67.686
 CELL| Vector a [angstrom]:       4.574     0.000     0.000    |a| =       4.574
 CELL| Vector b [angstrom]:       2.287     3.962     0.000    |b| =       4.574
 CELL| Vector c [angstrom]:       2.287     1.321     3.735    |c| =       4.574
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                  RHOMBOHEDRAL
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         475973          cutoff [a.u.]          650.00
 count for grid        2:         568772          cutoff [a.u.]          216.67
 count for grid        3:         454875          cutoff [a.u.]           72.22
 count for grid        4:         336964          cutoff [a.u.]           24.07
 count for grid        5:         117275          cutoff [a.u.]            8.02
 total gridlevel count  :        1953859

 PW_GRID| Information for grid number                                         26
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    650.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -49      49                Points:          99
 PW_GRID|   Bounds   2            -49      49                Points:          99
 PW_GRID|   Bounds   3            -49      49                Points:          99
 PW_GRID| Volume element (a.u.^3)  0.4707E-03     Volume (a.u.^3)       456.7656
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            15160.9       15246       15147
 PW_GRID|   G-Rays                                 153.1         154         153
 PW_GRID|   Real Space Points                    15160.9       19602        9801

 PW_GRID| Information for grid number                                         27
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    216.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -30      29                Points:          60
 PW_GRID|   Bounds   2            -30      29                Points:          60
 PW_GRID|   Bounds   3            -30      29                Points:          60
 PW_GRID| Volume element (a.u.^3)  0.2115E-02     Volume (a.u.^3)       456.7656
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             3375.0        3540        3240
 PW_GRID|   G-Rays                                  56.2          59          54
 PW_GRID|   Real Space Points                     3375.0        3840        2940

 PW_GRID| Information for grid number                                         28
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     72.2
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -16      16                Points:          33
 PW_GRID|   Bounds   2            -16      16                Points:          33
 PW_GRID|   Bounds   3            -16      16                Points:          33
 PW_GRID| Volume element (a.u.^3)  0.1271E-01     Volume (a.u.^3)       456.7656
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              561.5         660         495
 PW_GRID|   G-Rays                                  17.0          20          15
 PW_GRID|   Real Space Points                      561.5         825         528

 PW_GRID| Information for grid number                                         29
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     24.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -10       9                Points:          20
 PW_GRID|   Bounds   2            -10       9                Points:          20
 PW_GRID|   Bounds   3            -10       9                Points:          20
 PW_GRID| Volume element (a.u.^3)  0.5710E-01     Volume (a.u.^3)       456.7656
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              125.0         140         100
 PW_GRID|   G-Rays                                   6.2           7           5
 PW_GRID|   Real Space Points                      125.0         180          80

 PW_GRID| Information for grid number                                         30
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      8.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -5       5                Points:          11
 PW_GRID|   Bounds   2             -5       5                Points:          11
 PW_GRID|   Bounds   3             -5       5                Points:          11
 PW_GRID| Volume element (a.u.^3)  0.3432         Volume (a.u.^3)       456.7656
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               20.8          33          11
 PW_GRID|   G-Rays                                   1.9           3           1
 PW_GRID|   Real Space Points                       20.8          44          11

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         26
 RS_GRID|   Bounds   1            -49      49                Points:          99
 RS_GRID|   Bounds   2            -49      49                Points:          99
 RS_GRID|   Bounds   3            -49      49                Points:          99
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         27
 RS_GRID|   Bounds   1            -30      29                Points:          60
 RS_GRID|   Bounds   2            -30      29                Points:          60
 RS_GRID|   Bounds   3            -30      29                Points:          60
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         28
 RS_GRID|   Bounds   1            -16      16                Points:          33
 RS_GRID|   Bounds   2            -16      16                Points:          33
 RS_GRID|   Bounds   3            -16      16                Points:          33
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         29
 RS_GRID|   Bounds   1            -10       9                Points:          20
 RS_GRID|   Bounds   2            -10       9                Points:          20
 RS_GRID|   Bounds   3            -10       9                Points:          20
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         30
 RS_GRID|   Bounds   1             -5       5                Points:          11
 RS_GRID|   Bounds   2             -5       5                Points:          11
 RS_GRID|   Bounds   3             -5       5                Points:          11
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1597
              Total number of matrix elements:                            200733
              Average number of particle pairs:                               25
              Maximum number of particle pairs:                              321
              Average number of matrix element:                             3137
              Maximum number of matrix elements:                           51153


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Na

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426095
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451425
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     1 Broy./Diag. 0.60E+00   30.8     0.96492025      -104.6120079991 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     2 Broy./Diag. 0.60E+00   33.0     0.12243024      -104.1295845701  4.82E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     3 Broy./Diag. 0.60E+00   31.0     0.05131639      -104.4231092194 -2.94E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     4 Broy./Diag. 0.60E+00   31.0     0.00872706      -104.5114602507 -8.84E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     5 Broy./Diag. 0.60E+00   30.9     0.00303271      -104.4967605737  1.47E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     6 Broy./Diag. 0.60E+00   31.0     0.00271055      -104.5007789316 -4.02E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     7 Broy./Diag. 0.60E+00   30.9     0.00033483      -104.5014095490 -6.31E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     8 Broy./Diag. 0.60E+00   31.0     0.00012755      -104.5031025345 -1.69E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     9 Broy./Diag. 0.60E+00   31.0     0.00002316      -104.5031104871 -7.95E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    10 Broy./Diag. 0.60E+00   31.0     0.00000354      -104.5030313399  7.91E-05

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    11 Broy./Diag. 0.60E+00   31.0     0.00000066      -104.5030620736 -3.07E-05

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    12 Broy./Diag. 0.60E+00   31.0     0.00000028      -104.5030633005 -1.23E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    13 Broy./Diag. 0.60E+00   31.0     0.00000008      -104.5030633830 -8.25E-08

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     65.02119760210871
  Hartree energy:                                              64.17210359841931
  Exchange-correlation energy:                                -16.28545384621317
  Dispersion energy:                                           -0.01837676782883
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.11281843911840

  Total energy:                                              -104.50306338298469

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.312883                              0.687117
       2     Na       1          8.312401                              0.687599
       3     S        2          7.374716                             -1.374716
 # Total charge                             24.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.562                        -0.562
      2       Na     1       9.000          9.561                        -0.561
      3       S      2       6.000          4.877                         1.123

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.503063311881789


 STRESS TENSOR [GPa]

            X               Y               Z
  X       0.36251648      0.06752662     -0.02414911
  Y       0.06752662      0.06431799      0.12359230
  Z      -0.02414911      0.12359230     -0.36549079

  1/3 Trace(stress tensor):   2.04478936E-02

  Det(stress tensor)      :  -1.28333774E-02


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -0.40069184      0.08493163      0.37710390

          0.05381238     -0.20547157      0.97718251
         -0.26378567      0.94091206      0.21237139
          0.96307910      0.26919496      0.00356773

 --------  Informations at step =     5 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5030633119
  Internal Pressure [bar]    =       204.4789355862
  Real energy change         =        -0.0000152777
  Predicted change in energy =        -0.0000438343
  Scaling factor             =         0.0000000000
  Step size                  =         0.0181229234
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              410.250

  Convergence check :
  Max. step size             =         0.0181229234
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0121463256
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0027101925
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0009072710
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =       104.4789355862
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      6
 --------------------------

 CELL| Volume [angstrom^3]:                                               67.697
 CELL| Vector a [angstrom]:       4.575     0.000     0.000    |a| =       4.575
 CELL| Vector b [angstrom]:       2.287     3.962     0.000    |b| =       4.575
 CELL| Vector c [angstrom]:       2.287     1.321     3.735    |c| =       4.575
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                  RHOMBOHEDRAL
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         475978          cutoff [a.u.]          650.00
 count for grid        2:         568776          cutoff [a.u.]          216.67
 count for grid        3:         454875          cutoff [a.u.]           72.22
 count for grid        4:         336984          cutoff [a.u.]           24.07
 count for grid        5:         117275          cutoff [a.u.]            8.02
 total gridlevel count  :        1953888

 PW_GRID| Information for grid number                                         31
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    650.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -49      49                Points:          99
 PW_GRID|   Bounds   2            -49      49                Points:          99
 PW_GRID|   Bounds   3            -49      49                Points:          99
 PW_GRID| Volume element (a.u.^3)  0.4708E-03     Volume (a.u.^3)       456.8409
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            15160.9       15246       15147
 PW_GRID|   G-Rays                                 153.1         154         153
 PW_GRID|   Real Space Points                    15160.9       19602        9801

 PW_GRID| Information for grid number                                         32
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    216.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -30      29                Points:          60
 PW_GRID|   Bounds   2            -30      29                Points:          60
 PW_GRID|   Bounds   3            -30      29                Points:          60
 PW_GRID| Volume element (a.u.^3)  0.2115E-02     Volume (a.u.^3)       456.8409
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             3375.0        3540        3240
 PW_GRID|   G-Rays                                  56.2          59          54
 PW_GRID|   Real Space Points                     3375.0        3840        2940

 PW_GRID| Information for grid number                                         33
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     72.2
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -16      16                Points:          33
 PW_GRID|   Bounds   2            -16      16                Points:          33
 PW_GRID|   Bounds   3            -16      16                Points:          33
 PW_GRID| Volume element (a.u.^3)  0.1271E-01     Volume (a.u.^3)       456.8409
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              561.5         660         495
 PW_GRID|   G-Rays                                  17.0          20          15
 PW_GRID|   Real Space Points                      561.5         825         528

 PW_GRID| Information for grid number                                         34
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     24.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -10       9                Points:          20
 PW_GRID|   Bounds   2            -10       9                Points:          20
 PW_GRID|   Bounds   3            -10       9                Points:          20
 PW_GRID| Volume element (a.u.^3)  0.5711E-01     Volume (a.u.^3)       456.8409
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              125.0         140         100
 PW_GRID|   G-Rays                                   6.2           7           5
 PW_GRID|   Real Space Points                      125.0         180          80

 PW_GRID| Information for grid number                                         35
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      8.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -5       5                Points:          11
 PW_GRID|   Bounds   2             -5       5                Points:          11
 PW_GRID|   Bounds   3             -5       5                Points:          11
 PW_GRID| Volume element (a.u.^3)  0.3432         Volume (a.u.^3)       456.8409
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               20.8          33          11
 PW_GRID|   G-Rays                                   1.9           3           1
 PW_GRID|   Real Space Points                       20.8          44          11

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         31
 RS_GRID|   Bounds   1            -49      49                Points:          99
 RS_GRID|   Bounds   2            -49      49                Points:          99
 RS_GRID|   Bounds   3            -49      49                Points:          99
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         32
 RS_GRID|   Bounds   1            -30      29                Points:          60
 RS_GRID|   Bounds   2            -30      29                Points:          60
 RS_GRID|   Bounds   3            -30      29                Points:          60
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         33
 RS_GRID|   Bounds   1            -16      16                Points:          33
 RS_GRID|   Bounds   2            -16      16                Points:          33
 RS_GRID|   Bounds   3            -16      16                Points:          33
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         34
 RS_GRID|   Bounds   1            -10       9                Points:          20
 RS_GRID|   Bounds   2            -10       9                Points:          20
 RS_GRID|   Bounds   3            -10       9                Points:          20
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         35
 RS_GRID|   Bounds   1             -5       5                Points:          11
 RS_GRID|   Bounds   2             -5       5                Points:          11
 RS_GRID|   Bounds   3             -5       5                Points:          11
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               1597
              Total number of matrix elements:                            200733
              Average number of particle pairs:                               25
              Maximum number of particle pairs:                              321
              Average number of matrix element:                             3137
              Maximum number of matrix elements:                           51153


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                      6
              Percentage non-zero blocks:                                 100.00
              Average number of blocks per CPU:                                1
              Maximum number of blocks per CPU:                                1
              Average number of matrix elements per CPU:                      15
              Maximum number of matrix elements per CPU:                     299

 Number of electrons:                                                         24
 Number of occupied orbitals:                                                 12
 Number of molecular orbitals:                                                32

 Number of orbital functions:                                                 35
 Number of independent orbital functions:                                     35

 Extrapolation method: initial_guess

 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Na

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462812E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426095
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451425
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429

 Guess for atomic kind: S

 Electronic structure
    Total number of core electrons                                         10.00
    Total number of valence electrons                                       6.00
    Total number of electrons                                              16.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00] 2.00
    P   [  6.00] 4.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.945364                      -9.387148817765
                          2        0.834102                      -9.692503144103
                          3        0.102881                      -9.950020469069
                          4        0.149837E-02                  -9.953959390704
                          5        0.132230E-03                  -9.953960386815
                          6        0.307883E-05                  -9.953960393846
                          7        0.574005E-06                  -9.953960393849

 Energy components [Hartree]           Total Energy ::           -9.953960393849
                                        Band Energy ::           -2.189287222530
                                     Kinetic Energy ::            3.753408762958
                                   Potential Energy ::          -13.707369156807
                                      Virial (-V/T) ::            3.651978780484
                                        Core Energy ::          -16.301621428969
                                          XC Energy ::           -2.042418490442
                                     Coulomb Energy ::            8.390079525562
                       Total Pseudopotential Energy ::          -20.114309915844
                       Local Pseudopotential Energy ::          -22.200637605728
                    Nonlocal Pseudopotential Energy ::            2.086327689884
                                        Confinement ::            0.592797239162

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -0.615632          -16.752198
 
                       1     1          4.000      -0.239506           -6.517285
 

 Total Electron Density at R=0:                                         0.000016
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           24                24.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     1 Broy./Diag. 0.60E+00   30.3     0.96498003      -104.6118653866 -1.05E+02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     2 Broy./Diag. 0.60E+00   30.9     0.12243157      -104.1296193065  4.82E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     3 Broy./Diag. 0.60E+00   30.9     0.05132371      -104.4231460651 -2.94E-01

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     4 Broy./Diag. 0.60E+00   30.9     0.00872274      -104.5114803388 -8.83E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     5 Broy./Diag. 0.60E+00   30.9     0.00302840      -104.4967840653  1.47E-02

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     6 Broy./Diag. 0.60E+00   30.9     0.00271367      -104.5008089515 -4.02E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     7 Broy./Diag. 0.60E+00   30.9     0.00033548      -104.5014382208 -6.29E-04

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     8 Broy./Diag. 0.60E+00   30.9     0.00012759      -104.5031319333 -1.69E-03

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

     9 Broy./Diag. 0.60E+00   30.9     0.00002320      -104.5031402472 -8.31E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    10 Broy./Diag. 0.60E+00   30.9     0.00000352      -104.5030610309  7.92E-05

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    11 Broy./Diag. 0.60E+00   30.9     0.00000065      -104.5030917432 -3.07E-05

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    12 Broy./Diag. 0.60E+00   30.9     0.00000027      -104.5030929805 -1.24E-06

  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

    13 Broy./Diag. 0.60E+00   30.9     0.00000007      -104.5030930827 -1.02E-07

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:               -217.39253396947072
  Core Hamiltonian energy:                                     65.02092743940671
  Hartree energy:                                              64.17226630582118
  Exchange-correlation energy:                                -16.28538086909997
  Dispersion energy:                                           -0.01837198936369
  Electronic entropic energy:                                  -0.00000000000000
  Fermi energy:                                                 0.11281328308331

  Total energy:                                              -104.50309308270650

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.312757                              0.687243
       2     Na       1          8.312494                              0.687506
       3     S        2          7.374749                             -1.374749
 # Total charge                             24.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.561                        -0.561
      2       Na     1       9.000          9.561                        -0.561
      3       S      2       6.000          4.877                         1.123

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!

 *** WARNING in qs_scf_post_gpw.F:522 :: Localization and MO related ***
 *** output not implemented for k-point calculations!                ***


  Trace(PS):                                   24.0000000000
  Electronic density on regular grids:        -23.9999999997        0.0000000003
  Core density on regular grids:               24.0000000000       -0.0000000000
  Total charge density on r-space grids:        0.0000000003
  Total charge density g-space grids:           0.0000000003


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):             -104.503093029184043


 STRESS TENSOR [GPa]

            X               Y               Z
  X       0.29840219      0.06990330     -0.02382573
  Y       0.06990330      0.08219000      0.09164805
  Z      -0.02382573      0.09164805     -0.33906566

  1/3 Trace(stress tensor):   1.38421779E-02

  Det(stress tensor)      :  -9.51730486E-03


 EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR

         -0.36031246      0.08278985      0.31904914

          0.05770556     -0.27895500      0.95856882
         -0.21120384      0.93502498      0.28481787
          0.97573716      0.21888899      0.00496023

 --------  Informations at step =     6 ------------
  Optimization Method        =                 BFGS
  Total Energy               =      -104.5030930292
  Internal Pressure [bar]    =       138.4217786145
  Real energy change         =        -0.0000297173
  Predicted change in energy =        -0.0000347872
  Scaling factor             =         0.0000000000
  Step size                  =         0.0153455071
  Trust radius               =         0.4724315332
  Decrease in energy         =                  YES
  Used time                  =              407.060

  Convergence check :
  Max. step size             =         0.0153455071
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0051481900
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0005475750
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0002800883
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =        38.4217786145
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      7
 --------------------------

 CELL| Volume [angstrom^3]:                                               67.688
 CELL| Vector a [angstrom]:       4.574     0.000     0.000    |a| =       4.574
 CELL| Vector b [angstrom]:       2.287     3.962     0.000    |b| =       4.574
 CELL| Vector c [angstrom]:       2.287     1.321     3.735    |c| =       4.574
 CELL| Angle (b,c), alpha [degree]:                                       60.000
 CELL| Angle (a,c), beta  [degree]:                                       60.000
 CELL| Angle (a,b), gamma [degree]:                                       60.000
 CELL| Requested initial symmetry:                                  RHOMBOHEDRAL
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         475978          cutoff [a.u.]          650.00
 count for grid        2:         568776          cutoff [a.u.]          216.67
 count for grid        3:         454875          cutoff [a.u.]           72.22
 count for grid        4:         336983          cutoff [a.u.]           24.07
 count for grid        5:         117275          cutoff [a.u.]            8.02
 total gridlevel count  :        1953887

 PW_GRID| Information for grid number                                         36
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    650.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -49      49                Points:          99
 PW_GRID|   Bounds   2            -49      49                Points:          99
 PW_GRID|   Bounds   3            -49      49                Points:          99
 PW_GRID| Volume element (a.u.^3)  0.4708E-03     Volume (a.u.^3)       456.7831
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            15160.9       15246       15147
 PW_GRID|   G-Rays                                 153.1         154         153
 PW_GRID|   Real Space Points                    15160.9       19602        9801

 PW_GRID| Information for grid number                                         37
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    216.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -30      29                Points:          60
 PW_GRID|   Bounds   2            -30      29                Points:          60
 PW_GRID|   Bounds   3            -30      29                Points:          60
 PW_GRID| Volume element (a.u.^3)  0.2115E-02     Volume (a.u.^3)       456.7831
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             3375.0        3540        3240
 PW_GRID|   G-Rays                                  56.2          59          54
 PW_GRID|   Real Space Points                     3375.0        3840        2940

 PW_GRID| Information for grid number                                         38
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                     8    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     72.2
 PW_GRID