[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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** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
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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 2.323000 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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** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
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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
BRILLOUIN| 173 0.00200 0.35000 -0.49075 0.26536
BRILLOUIN| 174 0.00200 0.35000 -0.49075 0.14289
BRILLOUIN| 175 0.00200 0.35000 -0.49075 0.02041
BRILLOUIN| 176 0.00200 0.35000 -0.49075 -0.10206
BRILLOUIN| 177 0.00200 0.35000 -0.49075 -0.22454
BRILLOUIN| 178 0.00200 -0.65000 0.08660 0.06124
BRILLOUIN| 179 0.00200 -0.65000 0.08660 -0.06124
BRILLOUIN| 180 0.00200 -0.65000 0.08660 -0.18371
BRILLOUIN| 181 0.00200 0.35000 0.54848 0.14289
BRILLOUIN| 182 0.00200 0.35000 0.54848 0.02041
BRILLOUIN| 183 0.00200 0.35000 0.54848 -0.10206
BRILLOUIN| 184 0.00200 0.35000 0.54848 -0.22454
BRILLOUIN| 185 0.00200 0.35000 -0.60622 0.06124
BRILLOUIN| 186 0.00200 0.35000 -0.60622 -0.06124
BRILLOUIN| 187 0.00200 -0.65000 -0.02887 0.22454
BRILLOUIN| 188 0.00200 -0.65000 -0.02887 0.10206
BRILLOUIN| 189 0.00200 -0.65000 -0.02887 -0.02041
BRILLOUIN| 190 0.00200 -0.65000 -0.02887 -0.14289
BRILLOUIN| 191 0.00200 0.35000 0.43301 0.18371
BRILLOUIN| 192 0.00200 0.35000 0.43301 0.06124
BRILLOUIN| 193 0.00200 0.35000 0.43301 -0.06124
BRILLOUIN| 194 0.00200 0.35000 0.43301 -0.18371
BRILLOUIN| 195 0.00200 0.35000 0.43301 -0.30619
BRILLOUIN| 196 0.00200 0.35000 0.43301 -0.42866
BRILLOUIN| 197 0.00200 -0.65000 -0.14434 0.26536
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
BRILLOUIN| 203 0.00200 0.25000 0.37528 0.02041
BRILLOUIN| 204 0.00200 0.25000 0.37528 -0.10206
BRILLOUIN| 205 0.00200 0.25000 0.37528 -0.22454
BRILLOUIN| 206 0.00200 0.25000 0.37528 -0.34701
BRILLOUIN| 207 0.00200 0.25000 0.37528 -0.46949
BRILLOUIN| 208 0.00200 0.25000 0.37528 -0.59196
BRILLOUIN| 209 0.00200 0.25000 0.37528 0.51031
BRILLOUIN| 210 0.00200 0.25000 0.37528 0.38784
BRILLOUIN| 211 0.00200 0.25000 0.25981 0.30619
BRILLOUIN| 212 0.00200 0.25000 0.25981 0.18371
BRILLOUIN| 213 0.00200 0.25000 0.25981 0.06124
BRILLOUIN| 214 0.00200 0.25000 0.25981 -0.06124
BRILLOUIN| 215 0.00200 0.25000 0.25981 -0.18371
BRILLOUIN| 216 0.00200 0.25000 0.25981 -0.30619
BRILLOUIN| 217 0.00200 0.25000 0.25981 -0.42866
BRILLOUIN| 218 0.00200 0.25000 0.25981 -0.55113
BRILLOUIN| 219 0.00200 0.25000 0.25981 0.55114
BRILLOUIN| 220 0.00200 0.25000 0.25981 0.42866
BRILLOUIN| 221 0.00200 0.25000 0.14434 0.34701
BRILLOUIN| 222 0.00200 0.25000 0.14434 0.22454
BRILLOUIN| 223 0.00200 0.25000 0.14434 0.10206
BRILLOUIN| 224 0.00200 0.25000 0.14434 -0.02041
BRILLOUIN| 225 0.00200 0.25000 0.14434 -0.14289
BRILLOUIN| 226 0.00200 0.25000 0.14434 -0.26536
BRILLOUIN| 227 0.00200 0.25000 0.14434 -0.38784
BRILLOUIN| 228 0.00200 0.25000 0.14434 -0.51031
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
BRILLOUIN| 234 0.00200 0.25000 0.02887 0.02041
BRILLOUIN| 235 0.00200 0.25000 0.02887 -0.10206
BRILLOUIN| 236 0.00200 0.25000 0.02887 -0.22454
BRILLOUIN| 237 0.00200 0.25000 0.02887 -0.34701
BRILLOUIN| 238 0.00200 0.25000 0.02887 -0.46949
BRILLOUIN| 239 0.00200 0.25000 0.02887 -0.59196
BRILLOUIN| 240 0.00200 0.25000 0.02887 0.51031
BRILLOUIN| 241 0.00200 0.25000 -0.08660 0.42866
BRILLOUIN| 242 0.00200 0.25000 -0.08660 0.30619
BRILLOUIN| 243 0.00200 0.25000 -0.08660 0.18371
BRILLOUIN| 244 0.00200 0.25000 -0.08660 0.06124
BRILLOUIN| 245 0.00200 0.25000 -0.08660 -0.06124
BRILLOUIN| 246 0.00200 0.25000 -0.08660 -0.18371
BRILLOUIN| 247 0.00200 0.25000 -0.08660 -0.30619
BRILLOUIN| 248 0.00200 0.25000 -0.08660 -0.42866
BRILLOUIN| 249 0.00200 0.25000 -0.08660 -0.55114
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
BRILLOUIN| 254 0.00200 0.25000 -0.20207 0.10206
BRILLOUIN| 255 0.00200 0.25000 -0.20207 -0.02041
BRILLOUIN| 256 0.00200 0.25000 -0.20207 -0.14289
BRILLOUIN| 257 0.00200 0.25000 -0.20207 -0.26536
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
BRILLOUIN| 265 0.00200 0.25000 -0.31754 0.02041
BRILLOUIN| 266 0.00200 0.25000 -0.31754 -0.10206
BRILLOUIN| 267 0.00200 0.25000 -0.31754 -0.22454
BRILLOUIN| 268 0.00200 0.25000 -0.31754 -0.34701
BRILLOUIN| 269 0.00200 0.25000 -0.31754 -0.46949
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
BRILLOUIN| 273 0.00200 0.25000 -0.43301 0.30619
BRILLOUIN| 274 0.00200 0.25000 -0.43301 0.18371
BRILLOUIN| 275 0.00200 0.25000 -0.43301 0.06124
BRILLOUIN| 276 0.00200 0.25000 -0.43301 -0.06124
BRILLOUIN| 277 0.00200 0.25000 -0.43301 -0.18371
BRILLOUIN| 278 0.00200 0.25000 -0.43301 -0.30619
BRILLOUIN| 279 0.00200 0.25000 -0.43301 -0.42866
BRILLOUIN| 280 0.00200 0.25000 -0.43301 -0.55114
BRILLOUIN| 281 0.00200 0.25000 0.60622 0.18371
BRILLOUIN| 282 0.00200 0.25000 0.60622 0.06124
BRILLOUIN| 283 0.00200 0.25000 0.60622 -0.06124
BRILLOUIN| 284 0.00200 0.25000 -0.54848 0.22454
BRILLOUIN| 285 0.00200 0.25000 -0.54848 0.10206
BRILLOUIN| 286 0.00200 0.25000 -0.54848 -0.02041
BRILLOUIN| 287 0.00200 0.25000 -0.54848 -0.14289
BRILLOUIN| 288 0.00200 0.25000 -0.54848 -0.26536
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
BRILLOUIN| 292 0.00200 0.25000 0.49075 0.10206
BRILLOUIN| 293 0.00200 0.25000 0.49075 -0.02041
BRILLOUIN| 294 0.00200 0.25000 0.49075 -0.14289
BRILLOUIN| 295 0.00200 0.25000 0.49075 -0.26536
BRILLOUIN| 296 0.00200 0.25000 0.49075 -0.38784
BRILLOUIN| 297 0.00200 0.25000 -0.66395 -0.10206
BRILLOUIN| 298 0.00200 0.25000 -0.66395 -0.22454
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
BRILLOUIN| 304 0.00200 0.15000 0.43301 -0.06124
BRILLOUIN| 305 0.00200 0.15000 0.43301 -0.18371
BRILLOUIN| 306 0.00200 0.15000 0.43301 -0.30619
BRILLOUIN| 307 0.00200 0.15000 0.43301 -0.42866
BRILLOUIN| 308 0.00200 0.15000 0.43301 -0.55113
BRILLOUIN| 309 0.00200 0.15000 0.43301 0.55114
BRILLOUIN| 310 0.00200 0.15000 0.43301 0.42866
BRILLOUIN| 311 0.00200 0.15000 0.31754 0.34701
BRILLOUIN| 312 0.00200 0.15000 0.31754 0.22454
BRILLOUIN| 313 0.00200 0.15000 0.31754 0.10206
BRILLOUIN| 314 0.00200 0.15000 0.31754 -0.02041
BRILLOUIN| 315 0.00200 0.15000 0.31754 -0.14289
BRILLOUIN| 316 0.00200 0.15000 0.31754 -0.26536
BRILLOUIN| 317 0.00200 0.15000 0.31754 -0.38784
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
BRILLOUIN| 324 0.00200 0.15000 0.20207 0.02041
BRILLOUIN| 325 0.00200 0.15000 0.20207 -0.10206
BRILLOUIN| 326 0.00200 0.15000 0.20207 -0.22454
BRILLOUIN| 327 0.00200 0.15000 0.20207 -0.34701
BRILLOUIN| 328 0.00200 0.15000 0.20207 -0.46949
BRILLOUIN| 329 0.00200 0.15000 0.20207 -0.59196
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
BRILLOUIN| 335 0.00200 0.15000 0.08660 -0.06124
BRILLOUIN| 336 0.00200 0.15000 0.08660 -0.18371
BRILLOUIN| 337 0.00200 0.15000 0.08660 -0.30619
BRILLOUIN| 338 0.00200 0.15000 0.08660 -0.42866
BRILLOUIN| 339 0.00200 0.15000 0.08660 -0.55114
BRILLOUIN| 340 0.00200 0.15000 0.08660 0.55114
BRILLOUIN| 341 0.00200 0.15000 -0.02887 0.46949
BRILLOUIN| 342 0.00200 0.15000 -0.02887 0.34701
BRILLOUIN| 343 0.00200 0.15000 -0.02887 0.22454
BRILLOUIN| 344 0.00200 0.15000 -0.02887 0.10206
BRILLOUIN| 345 0.00200 0.15000 -0.02887 -0.02041
BRILLOUIN| 346 0.00200 0.15000 -0.02887 -0.14289
BRILLOUIN| 347 0.00200 0.15000 -0.02887 -0.26536
BRILLOUIN| 348 0.00200 0.15000 -0.02887 -0.38784
BRILLOUIN| 349 0.00200 0.15000 -0.02887 -0.51031
BRILLOUIN| 350 0.00200 0.15000 -0.02887 0.59196
BRILLOUIN| 351 0.00200 0.15000 -0.14434 0.51031
BRILLOUIN| 352 0.00200 0.15000 -0.14434 0.38784
BRILLOUIN| 353 0.00200 0.15000 -0.14434 0.26536
BRILLOUIN| 354 0.00200 0.15000 -0.14434 0.14289
BRILLOUIN| 355 0.00200 0.15000 -0.14434 0.02041
BRILLOUIN| 356 0.00200 0.15000 -0.14434 -0.10206
BRILLOUIN| 357 0.00200 0.15000 -0.14434 -0.22454
BRILLOUIN| 358 0.00200 0.15000 -0.14434 -0.34701
BRILLOUIN| 359 0.00200 0.15000 -0.14434 -0.46949
BRILLOUIN| 360 0.00200 0.15000 -0.14434 -0.59196
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
BRILLOUIN| 366 0.00200 0.15000 -0.25981 -0.06124
BRILLOUIN| 367 0.00200 0.15000 -0.25981 -0.18371
BRILLOUIN| 368 0.00200 0.15000 -0.25981 -0.30619
BRILLOUIN| 369 0.00200 0.15000 -0.25981 -0.42866
BRILLOUIN| 370 0.00200 0.15000 -0.25981 -0.55114
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
BRILLOUIN| 375 0.00200 0.15000 -0.37528 0.10206
BRILLOUIN| 376 0.00200 0.15000 -0.37528 -0.02041
BRILLOUIN| 377 0.00200 0.15000 -0.37528 -0.14289
BRILLOUIN| 378 0.00200 0.15000 -0.37528 -0.26536
BRILLOUIN| 379 0.00200 0.15000 -0.37528 -0.38784
BRILLOUIN| 380 0.00200 0.15000 -0.37528 -0.51031
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
BRILLOUIN| 384 0.00200 0.15000 -0.49075 0.26536
BRILLOUIN| 385 0.00200 0.15000 -0.49075 0.14289
BRILLOUIN| 386 0.00200 0.15000 -0.49075 0.02041
BRILLOUIN| 387 0.00200 0.15000 -0.49075 -0.10206
BRILLOUIN| 388 0.00200 0.15000 -0.49075 -0.22454
BRILLOUIN| 389 0.00200 0.15000 -0.49075 -0.34701
BRILLOUIN| 390 0.00200 0.15000 -0.49075 -0.46949
BRILLOUIN| 391 0.00200 0.15000 0.54848 0.26536
BRILLOUIN| 392 0.00200 0.15000 0.54848 0.14289
BRILLOUIN| 393 0.00200 0.15000 0.54848 0.02041
BRILLOUIN| 394 0.00200 0.15000 0.54848 -0.10206
BRILLOUIN| 395 0.00200 0.15000 0.54848 -0.22454
BRILLOUIN| 396 0.00200 0.15000 -0.60622 0.06124
BRILLOUIN| 397 0.00200 0.15000 -0.60622 -0.06124
BRILLOUIN| 398 0.00200 0.15000 -0.60622 -0.18371
BRILLOUIN| 399 0.00200 0.15000 -0.60622 -0.30619
BRILLOUIN| 400 0.00200 0.15000 0.54848 0.38784
BRILLOUIN| 401 0.00200 0.05000 0.49075 0.34701
BRILLOUIN| 402 0.00200 0.05000 0.49075 0.22454
BRILLOUIN| 403 0.00200 0.05000 0.49075 0.10206
BRILLOUIN| 404 0.00200 0.05000 0.49075 -0.02041
BRILLOUIN| 405 0.00200 0.05000 0.49075 -0.14289
BRILLOUIN| 406 0.00200 0.05000 0.49075 -0.26536
BRILLOUIN| 407 0.00200 0.05000 0.49075 -0.38784
BRILLOUIN| 408 0.00200 0.05000 -0.66395 -0.10206
BRILLOUIN| 409 0.00200 0.05000 -0.66395 -0.22454
BRILLOUIN| 410 0.00200 0.05000 0.49075 0.46949
BRILLOUIN| 411 0.00200 0.05000 0.37528 0.38784
BRILLOUIN| 412 0.00200 0.05000 0.37528 0.26536
BRILLOUIN| 413 0.00200 0.05000 0.37528 0.14289
BRILLOUIN| 414 0.00200 0.05000 0.37528 0.02041
BRILLOUIN| 415 0.00200 0.05000 0.37528 -0.10206
BRILLOUIN| 416 0.00200 0.05000 0.37528 -0.22454
BRILLOUIN| 417 0.00200 0.05000 0.37528 -0.34701
BRILLOUIN| 418 0.00200 0.05000 0.37528 -0.46949
BRILLOUIN| 419 0.00200 0.05000 0.37528 -0.59196
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
BRILLOUIN| 424 0.00200 0.05000 0.25981 0.06124
BRILLOUIN| 425 0.00200 0.05000 0.25981 -0.06124
BRILLOUIN| 426 0.00200 0.05000 0.25981 -0.18371
BRILLOUIN| 427 0.00200 0.05000 0.25981 -0.30619
BRILLOUIN| 428 0.00200 0.05000 0.25981 -0.42866
BRILLOUIN| 429 0.00200 0.05000 0.25981 -0.55114
BRILLOUIN| 430 0.00200 0.05000 0.25981 0.55114
BRILLOUIN| 431 0.00200 0.05000 0.14434 0.46949
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| 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) 456.7831
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 39
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) 456.7831
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 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.] 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) 456.7831
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 36
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 37
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 38
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 39
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 40
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 :: -78.854643426094
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 Broy./Diag. 0.60E+00 30.2 0.96494036 -104.6119663643 -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 30.8 0.12242385 -104.1296480345 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 30.8 0.05132041 -104.4231488223 -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 30.8 0.00872400 -104.5114872337 -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 30.8 0.00302942 -104.4967908817 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 30.8 0.00271239 -104.5008116374 -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 0.00033530 -104.5014426613 -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 30.9 0.00012755 -104.5031361092 -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 0.00002319 -104.5031443093 -8.20E-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 0.00000353 -104.5030651107 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 -104.5030958141 -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 0.00000028 -104.5030970506 -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 -104.5030971493 -9.87E-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: 65.02107083746219
Hartree energy: 64.17217473176345
Exchange-correlation energy: -16.28543398529245
Dispersion energy: -0.01837476375455
Electronic entropic energy: -0.00000000000000
Fermi energy: 0.11286151558490
Total energy: -104.50309714929209
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.312702 0.687298
2 Na 1 8.312548 0.687452
3 S 2 7.374750 -1.374750
# 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.): -104.503097091784170
STRESS TENSOR [GPa]
X Y Z
X 0.31819708 0.06644708 -0.02655690
Y 0.06644708 0.07975538 0.10078745
Z -0.02655690 0.10078745 -0.34234085
1/3 Trace(stress tensor): 1.85372009E-02
Det(stress tensor) : -1.08206280E-02
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-0.36759924 0.08774696 0.33546388
0.05970913 -0.24410076 0.96790993
-0.22782753 0.94071492 0.25129674
0.97186904 0.23552124 -0.00055639
-------- Informations at step = 7 ------------
Optimization Method = BFGS
Total Energy = -104.5030970918
Internal Pressure [bar] = 185.3720093730
Real energy change = -0.0000040626
Predicted change in energy = -0.0000035867
Scaling factor = 0.0000000000
Step size = 0.0047050845
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 406.357
Convergence check :
Max. step size = 0.0047050845
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0018761121
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0003379429
Conv. limit for gradients = 0.0004500000
Conv. in gradients = YES
RMS gradient = 0.0001374551
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
Pressure Deviation [bar] = 85.3720093730
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = YES
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 8
--------------------------
CELL| Volume [angstrom^3]: 67.684
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 41
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) 456.7575
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 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.] 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) 456.7575
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 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.] 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) 456.7575
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 44
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) 0.5709E-01 Volume (a.u.^3) 456.7575
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 45
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) 456.7575
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 41
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 42
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 43
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 44
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 45
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 30.2 0.96492109 -104.6120194422 -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 0.12242275 -104.1296463444 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 0.05131863 -104.4231468066 -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 0.00872430 -104.5114901886 -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 0.00302961 -104.4967933760 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 0.00271275 -104.5008129522 -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 0.00033530 -104.5014441837 -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 30.9 0.00012754 -104.5031376587 -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 0.00002318 -104.5031458100 -8.15E-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 0.00000353 -104.5030666136 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 -104.5030973132 -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 0.00000028 -104.5030985486 -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 -104.5030986451 -9.65E-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: 65.02115867032845
Hartree energy: 64.17211948265042
Exchange-correlation energy: -16.28546663399214
Dispersion energy: -0.01837619466526
Electronic entropic energy: -0.00000000000000
Fermi energy: 0.11288540379551
Total energy: -104.50309864514925
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.312667 0.687333
2 Na 1 8.312581 0.687419
3 S 2 7.374752 -1.374752
# 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.): -104.503098585394540
STRESS TENSOR [GPa]
X Y Z
X 0.32531464 0.06319351 -0.02975894
Y 0.06319351 0.08718507 0.10048051
Z -0.02975894 0.10048051 -0.34652736
1/3 Trace(stress tensor): 2.19907839E-02
Det(stress tensor) : -1.21841982E-02
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-0.37131221 0.09620635 0.34107820
0.06168893 -0.23087565 0.97102570
-0.22176911 0.94538884 0.23886902
0.97314590 0.23007908 -0.00711894
-------- Informations at step = 8 ------------
Optimization Method = BFGS
Total Energy = -104.5030985854
Internal Pressure [bar] = 219.9078394950
Real energy change = -0.0000014936
Predicted change in energy = -0.0000022968
Scaling factor = 0.0000000000
Step size = 0.0064827938
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 406.803
Convergence check :
Max. step size = 0.0064827938
Conv. limit for step size = 0.0030000000
Convergence in step size = NO
RMS step size = 0.0025015620
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = NO
Max. gradient = 0.0004007681
Conv. limit for gradients = 0.0004500000
Conv. in gradients = YES
RMS gradient = 0.0001596008
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
Pressure Deviation [bar] = 119.9078394950
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = NO
---------------------------------------------------
--------------------------
OPTIMIZATION STEP: 9
--------------------------
CELL| Volume [angstrom^3]: 67.707
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: 568774 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 : 1953886
PW_GRID| Information for grid number 46
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) 0.4709E-03 Volume (a.u.^3) 456.9111
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 47
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) 456.9111
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 48
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) 456.9111
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 49
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) 456.9111
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 50
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) 0.3433 Volume (a.u.^3) 456.9111
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 46
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 47
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 48
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 49
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 50
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 :: -78.854643426094
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 Broy./Diag. 0.60E+00 30.2 0.96498384 -104.6117703931 -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 30.8 0.12244008 -104.1296079580 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 0.05132113 -104.4231640199 -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 0.00872400 -104.5114892775 -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 0.00302992 -104.4967887228 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 0.00271451 -104.5008184444 -4.03E-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 32.0 0.00033558 -104.5014446286 -6.26E-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 30.8 0.00012756 -104.5031385831 -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 30.8 0.00002320 -104.5031466952 -8.11E-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 30.8 0.00000353 -104.5030675053 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 0.00000066 -104.5030982506 -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 0.00000028 -104.5030994859 -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 -104.5030995842 -9.82E-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: 65.02077713229146
Hartree energy: 64.17236362895653
Exchange-correlation energy: -16.28533719391723
Dispersion energy: -0.01836918202537
Electronic entropic energy: -0.00000000000000
Fermi energy: 0.11271795746001
Total energy: -104.50309958416531
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.312641 0.687359
2 Na 1 8.312625 0.687375
3 S 2 7.374734 -1.374734
# 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 4.878 1.122
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.): -104.503099525832511
STRESS TENSOR [GPa]
X Y Z
X 0.31045603 0.06583436 -0.02750576
Y 0.06583436 0.07508559 0.09950619
Z -0.02750576 0.09950619 -0.35310194
1/3 Trace(stress tensor): 1.08132236E-02
Det(stress tensor) : -1.01918366E-02
EIGENVECTORS AND EIGENVALUES OF THE STRESS TENSOR
-0.37757328 0.08239060 0.32762235
0.06020448 -0.24408493 0.96788324
-0.22265485 0.94192800 0.25138905
0.97303661 0.23063864 -0.00236160
-------- Informations at step = 9 ------------
Optimization Method = BFGS
Total Energy = -104.5030995258
Internal Pressure [bar] = 108.1322362211
Real energy change = -0.0000009404
Predicted change in energy = -0.0000008566
Scaling factor = 0.0000000000
Step size = 0.0021723256
Trust radius = 0.4724315332
Decrease in energy = YES
Used time = 407.509
Convergence check :
Max. step size = 0.0021723256
Conv. limit for step size = 0.0030000000
Convergence in step size = YES
RMS step size = 0.0009472019
Conv. limit for RMS step = 0.0015000000
Convergence in RMS step = YES
Max. gradient = 0.0000714711
Conv. limit for gradients = 0.0004500000
Conv. in gradients = YES
RMS gradient = 0.0000342296
Conv. limit for RMS grad. = 0.0003000000
Conv. in RMS gradients = YES
Pressure Deviation [bar] = 8.1322362211
Pressure Tolerance [bar] = 100.0000000000
Conv. for PRESSURE = YES
---------------------------------------------------
*******************************************************************************
*** GEOMETRY OPTIMIZATION COMPLETED ***
*******************************************************************************
Reevaluating energy at the minimum
CELL| Volume [angstrom^3]: 67.707
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
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 Broy./Diag. 0.60E+00 30.2 0.96498384 -104.6117703931 -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 30.8 0.12244008 -104.1296079580 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 30.8 0.05132113 -104.4231640199 -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 30.8 0.00872400 -104.5114892775 -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 30.8 0.00302992 -104.4967887228 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 30.8 0.00271451 -104.5008184444 -4.03E-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 30.8 0.00033558 -104.5014446286 -6.26E-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 30.8 0.00012756 -104.5031385831 -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 30.8 0.00002320 -104.5031466952 -8.11E-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 30.8 0.00000353 -104.5030675053 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 30.8 0.00000066 -104.5030982506 -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 30.8 0.00000028 -104.5030994859 -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 30.8 0.00000007 -104.5030995842 -9.82E-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: 65.02077713229144
Hartree energy: 64.17236362895652
Exchange-correlation energy: -16.28533719391723
Dispersion energy: -0.01836918202537
Electronic entropic energy: -0.00000000000000
Fermi energy: 0.11271795746001
Total energy: -104.50309958416535
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 Na 1 8.312641 0.687359
2 Na 1 8.312625 0.687375
3 S 2 7.374734 -1.374734
# 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 4.878 1.122
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.): -104.503099584165355
-------------------------------------------------------------------------------
- -
- 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] 145
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 476756 cutoff [a.u.] 650.00
count for grid 2: 569548 cutoff [a.u.] 216.67
count for grid 3: 455990 cutoff [a.u.] 72.22
count for grid 4: 339564 cutoff [a.u.] 24.07
count for grid 5: 119350 cutoff [a.u.] 8.02
total gridlevel count : 1961208
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s]
MP_Group 52 0.000
MP_Bcast 260 0.026 2321690. 23156.79
MP_Allreduce 223548 2.938 99. 7.52
MP_Sync 674 0.089
MP_Alltoall 5985449 618.220 12333. 119.41
MP_SendRecv 2520 -0.020 3297. 0.00
MP_ISendRecv 99414 0.323 43185. 13299.22
MP_Wait 100028 12.181
MP_comm_split 10 0.001
MP_ISend 2764 0.001 20. 43.33
MP_IRecv 2762 0.002 20. 33.40
MP_Recv 24279 0.079 1397. 431.66
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- 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
VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005).
QUICKSTEP: Fast and accurate density functional calculations using a
mixed Gaussian and plane waves approach.
http://dx.doi.org/10.1016/j.cpc.2004.12.014
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
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
Lippert, G; Hutter, J; Parrinello, M.
MOLECULAR PHYSICS, 92 (3), 477-487 (1997).
A hybrid Gaussian and plane wave density functional scheme.
http://dx.doi.org/10.1080/002689797170220
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 4473.885 4473.885
cp_cell_opt 1 2.0 0.000 0.000 4473.481 4473.483
geoopt_bfgs 1 3.0 0.004 0.005 4473.480 4473.482
cp_eval_at 11 4.0 0.003 0.007 4473.307 4473.307
qs_energies 11 5.9 0.017 0.020 4459.705 4459.709
scf_env_do_scf 11 6.9 0.001 0.002 4426.648 4426.824
scf_env_do_scf_inner_loop 143 7.9 0.040 0.052 4426.647 4426.822
qs_scf_new_mos_kp 143 8.9 0.001 0.002 4306.063 4313.951
do_general_diag_kp 143 9.9 1.817 2.220 4306.061 4313.949
qs_forces 10 5.0 0.003 0.003 4071.540 4071.541
cp_cfm_geeig 71500 10.9 1.116 1.762 3134.463 3159.886
cp_cfm_heevd 71500 11.9 2320.706 2682.419 2320.706 2682.419
dbcsr_desymmetrize_deep 576036 11.4 10.497 11.713 516.933 702.258
cp_cfm_triangular_multiply 214500 11.9 416.725 495.035 416.725 495.035
copy_dbcsr_to_fm 290036 10.9 4.070 4.616 397.357 399.793
mp_alltoall_i22 1019072 12.7 211.070 392.560 211.070 392.560
dbcsr_complete_redistribute 443036 12.2 15.619 17.856 312.305 313.591
mp_alltoall_d11v 3057216 13.3 287.128 292.436 287.128 292.436
cp_cfm_cholesky_decompose 71500 11.9 259.920 261.060 259.920 261.060
mp_alltoall_i11v 1905144 12.9 250.647 253.865 250.647 253.865
kpoint_density_matrices 153 10.7 0.778 0.909 191.368 191.791
cp_gemm 306010 11.7 0.676 0.817 190.329 191.151
cp_gemm_fm_gemm 306010 12.7 0.506 0.640 189.653 190.772
cp_fm_gemm 306010 13.7 189.147 190.486 189.147 190.486
kpoint_density_transform 153 10.7 0.431 0.529 190.339 190.400
cp_cfm_triangular_invert 71500 11.9 126.197 171.928 126.197 171.928
hybrid_alltoall_any 576036 12.4 3.654 4.312 167.681 170.540
cp_fm_copy_general 439000 11.2 143.715 149.863 143.715 149.863
copy_fm_to_dbcsr 153000 11.7 1.579 1.860 116.185 116.917
rebuild_ks_matrix 153 9.7 0.001 0.001 27.663 98.715
qs_ks_build_kohn_sham_matrix 153 10.7 0.093 0.102 27.662 98.714
-------------------------------------------------------------------------------
The number of warnings for this run is : 11
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2018-10-15 12:45:38.490
***** ** *** *** ** PROGRAM RAN ON compute-3-1-ib.local
** **** ****** PROGRAM RAN BY adive
***** ** ** ** ** PROGRAM PROCESS ID 67401
**** ** ******* ** PROGRAM STOPPED IN /fastscratch/adive/Crystal/Na2S
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