PBE0 convergence with Rh atoms

Peter Kraus peter... at geeksonbikes.net
Mon Aug 6 13:10:59 CEST 2018


Dear CP2K users,
I have trouble converging a single-point calculation of some Rh atoms with 
PBE0. The most recent input and output files are attached. I am restarting 
from a converged (1e-5) wavefunction with plain PBE. I have also tried with:

HF / SCREENING / EPS_SCHWARZ of 1E-6
HF / CUTOFF_RADIUS 4.0
SCF / MIXING / ALPHA 0.1
SCF / ADDED_MOS 36
SCF / SMEAR / ELECTRONIC_TEMPERATURE 300

The values of cutoff (600eV with 60eV rel.) were optimized using PBE. Any 
help is much appreciated.

Thanks,
Peter
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 DBCSR| Multiplication driver                                               BLAS
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 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               2018-08-03 08:34:07.451
 ***** ** ***  *** **   PROGRAM STARTED ON                           gold-node36
 **    ****   ******    PROGRAM STARTED BY                                 kraus
 ***** **    ** ** **   PROGRAM PROCESS ID                                  9078
  **** **  *******  **  PROGRAM STARTED IN /mnt/scratch/kraus/CP2K/PBE-600ev-60e
                                           v/PTW/PBE0-top/03

 CP2K| version string:                                          CP2K version 6.1
 CP2K| source code revision number:                                    svn:18464
 CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack libderiv_max_am1=5 
 CP2K|            libint_max_am=6
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                         Tue Jul 31 08:52:17 CEST 2018
 CP2K| Program compiled on                                                  gold
 CP2K| Program compiled for                                                local
 CP2K| Data directory path                    /opt/packages/cp2k-6.1-lapack/data
 CP2K| Input file name                                                PBE-rh.inp

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                        BASIS_MOLOPT
 GLOBAL| Potential file name                                      GTH_POTENTIALS
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                     PBE-rh
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                         ENERGY
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| Total number of message passing processes                            32
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name :  Quad-Core AMD Opteron(tm) Processor 2350

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal             16471660      16471660      16471740      16471680
 MEMORY| MemFree              14903820       7532924      15279712      11755233
 MEMORY| Buffers                150340        149200        159868        152445
 MEMORY| Cached                 843112        475684       8184972       3983904
 MEMORY| Slab                    37660         35196         60164         46700
 MEMORY| SReclaimable            17612         16072         40784         27107
 MEMORY| MemLikelyFree        15914884      15914688      15921840      15918690


 *** 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]:                                         1092.872
 CELL_TOP| Vector a [angstrom     8.222     0.000     0.000    |a| =       8.222
 CELL_TOP| Vector b [angstrom     0.000     9.494     0.000    |b| =       9.494
 CELL_TOP| Vector c [angstrom     0.000     0.000    14.000    |c| =      14.000
 CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
 CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
 CELL_TOP| Angle (a,b), gamma [degree]:                                   90.000
 CELL_TOP| Numerically orthorhombic:                                         YES

 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                             1092.872
 CELL| Vector a [angstrom]:       8.222     0.000     0.000    |a| =       8.222
 CELL| Vector b [angstrom]:       0.000     9.494     0.000    |b| =       9.494
 CELL| Vector c [angstrom]:       0.000     0.000    14.000    |c| =      14.000
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                         1092.872
 CELL_REF| Vector a [angstrom     8.222     0.000     0.000    |a| =       8.222
 CELL_REF| Vector b [angstrom     0.000     9.494     0.000    |b| =       9.494
 CELL_REF| Vector c [angstrom     0.000     0.000    14.000    |c| =      14.000
 CELL_REF| Angle (b,c), alpha [degree]:                                   90.000
 CELL_REF| Angle (a,c), beta  [degree]:                                   90.000
 CELL_REF| Angle (a,b), gamma [degree]:                                   90.000
 CELL_REF| Numerically orthorhombic:                                         YES

 *******************************************************************************
 *******************************************************************************
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 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
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 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000 - 2018)           **
 **                                                                           **
 *******************************************************************************

 DFT| Spin unrestricted (spin-polarized) Kohn-Sham calculation               UKS
 DFT| Multiplicity                                                             1
 DFT| Number of spin states                                                    2
 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| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996)sx=0.750sc=1.000{spin polarized}             

 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    4
 QS| Density cutoff [a.u.]:                                                300.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               300.0
 QS|                           2) grid level                               100.0
 QS|                           3) grid level                                33.3
 QS|                           4) grid level                                11.1
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        30.0
 QS| Consistent realspace mapping and integration 
 QS| Interaction thresholds: eps_pgf_orb:                                1.0E-05
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-12
 QS|                         eps_rho_gspace:                             1.0E-10
 QS|                         eps_rho_rspace:                             1.0E-10
 QS|                         eps_gvg_rspace:                             1.0E-05
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   1.0E-07


 ATOMIC KIND INFORMATION

  1. Atomic kind: Rh                                    Number of atoms:      12

     Orbital Basis Set                                    DZVP-MOLOPT-SR-GTH-q17

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               8
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   31
       Number of spherical basis functions:                                   26
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                3.157817       1.539794
                                                         2.683291      -0.458361
                                                         1.140786      -0.968173
                                                         0.492081      -0.117781
                                                         0.192544       0.011514
                                                         0.066487       0.015200

                          1       2    3s                3.157817       0.356075
                                                         2.683291      -0.119975
                                                         1.140786      -0.361168
                                                         0.492081      -0.101519
                                                         0.192544       0.097662
                                                         0.066487       0.073765

                          1       3    4s                3.157817      -0.268625
                                                         2.683291       0.630200
                                                         1.140786      -0.085495
                                                         0.492081       0.494797
                                                         0.192544      -0.612546
                                                         0.066487       0.163517

                          1       4    3px               3.157817      -4.216111
                                                         2.683291       3.825975
                                                         1.140786       1.056102
                                                         0.492081       0.173684
                                                         0.192544       0.002945
                                                         0.066487       0.000012
                          1       4    3py               3.157817      -4.216111
                                                         2.683291       3.825975
                                                         1.140786       1.056102
                                                         0.492081       0.173684
                                                         0.192544       0.002945
                                                         0.066487       0.000012
                          1       4    3pz               3.157817      -4.216111
                                                         2.683291       3.825975
                                                         1.140786       1.056102
                                                         0.492081       0.173684
                                                         0.192544       0.002945
                                                         0.066487       0.000012

                          1       5    4px               3.157817      -0.381016
                                                         2.683291       0.216072
                                                         1.140786      -0.232863
                                                         0.492081       0.123092
                                                         0.192544       0.076054
                                                         0.066487       0.027409
                          1       5    4py               3.157817      -0.381016
                                                         2.683291       0.216072
                                                         1.140786      -0.232863
                                                         0.492081       0.123092
                                                         0.192544       0.076054
                                                         0.066487       0.027409
                          1       5    4pz               3.157817      -0.381016
                                                         2.683291       0.216072
                                                         1.140786      -0.232863
                                                         0.492081       0.123092
                                                         0.192544       0.076054
                                                         0.066487       0.027409

                          1       6    4dx2              3.157817      -4.562076
                                                         2.683291       5.089389
                                                         1.140786       0.760441
                                                         0.492081       0.188610
                                                         0.192544       0.021838
                                                         0.066487       0.000653
                          1       6    4dxy              3.157817      -7.901747
                                                         2.683291       8.815080
                                                         1.140786       1.317123
                                                         0.492081       0.326681
                                                         0.192544       0.037825
                                                         0.066487       0.001131
                          1       6    4dxz              3.157817      -7.901747
                                                         2.683291       8.815080
                                                         1.140786       1.317123
                                                         0.492081       0.326681
                                                         0.192544       0.037825
                                                         0.066487       0.001131
                          1       6    4dy2              3.157817      -4.562076
                                                         2.683291       5.089389
                                                         1.140786       0.760441
                                                         0.492081       0.188610
                                                         0.192544       0.021838
                                                         0.066487       0.000653
                          1       6    4dyz              3.157817      -7.901747
                                                         2.683291       8.815080
                                                         1.140786       1.317123
                                                         0.492081       0.326681
                                                         0.192544       0.037825
                                                         0.066487       0.001131
                          1       6    4dz2              3.157817      -4.562076
                                                         2.683291       5.089389
                                                         1.140786       0.760441
                                                         0.492081       0.188610
                                                         0.192544       0.021838
                                                         0.066487       0.000653

                          1       7    5dx2              3.157817      -0.314422
                                                         2.683291      -0.237684
                                                         1.140786      -0.513261
                                                         0.492081       0.021629
                                                         0.192544       0.004380
                                                         0.066487       0.013541
                          1       7    5dxy              3.157817      -0.544595
                                                         2.683291      -0.411681
                                                         1.140786      -0.888994
                                                         0.492081       0.037463
                                                         0.192544       0.007587
                                                         0.066487       0.023454
                          1       7    5dxz              3.157817      -0.544595
                                                         2.683291      -0.411681
                                                         1.140786      -0.888994
                                                         0.492081       0.037463
                                                         0.192544       0.007587
                                                         0.066487       0.023454
                          1       7    5dy2              3.157817      -0.314422
                                                         2.683291      -0.237684
                                                         1.140786      -0.513261
                                                         0.492081       0.021629
                                                         0.192544       0.004380
                                                         0.066487       0.013541
                          1       7    5dyz              3.157817      -0.544595
                                                         2.683291      -0.411681
                                                         1.140786      -0.888994
                                                         0.492081       0.037463
                                                         0.192544       0.007587
                                                         0.066487       0.023454
                          1       7    5dz2              3.157817      -0.314422
                                                         2.683291      -0.237684
                                                         1.140786      -0.513261
                                                         0.492081       0.021629
                                                         0.192544       0.004380
                                                         0.066487       0.013541

                          1       8    5fx3              3.157817       1.887196
                                                         2.683291      -1.257302
                                                         1.140786      -1.028408
                                                         0.492081      -0.039294
                                                         0.192544      -0.017549
                                                         0.066487       0.002738
                          1       8    5fx2y             3.157817       4.219898
                                                         2.683291      -2.811414
                                                         1.140786      -2.299591
                                                         0.492081      -0.087865
                                                         0.192544      -0.039241
                                                         0.066487       0.006121
                          1       8    5fx2z             3.157817       4.219898
                                                         2.683291      -2.811414
                                                         1.140786      -2.299591
                                                         0.492081      -0.087865
                                                         0.192544      -0.039241
                                                         0.066487       0.006121
                          1       8    5fxy2             3.157817       4.219898
                                                         2.683291      -2.811414
                                                         1.140786      -2.299591
                                                         0.492081      -0.087865
                                                         0.192544      -0.039241
                                                         0.066487       0.006121
                          1       8    5fxyz             3.157817       7.309077
                                                         2.683291      -4.869511
                                                         1.140786      -3.983009
                                                         0.492081      -0.152187
                                                         0.192544      -0.067968
                                                         0.066487       0.010602
                          1       8    5fxz2             3.157817       4.219898
                                                         2.683291      -2.811414
                                                         1.140786      -2.299591
                                                         0.492081      -0.087865
                                                         0.192544      -0.039241
                                                         0.066487       0.006121
                          1       8    5fy3              3.157817       1.887196
                                                         2.683291      -1.257302
                                                         1.140786      -1.028408
                                                         0.492081      -0.039294
                                                         0.192544      -0.017549
                                                         0.066487       0.002738
                          1       8    5fy2z             3.157817       4.219898
                                                         2.683291      -2.811414
                                                         1.140786      -2.299591
                                                         0.492081      -0.087865
                                                         0.192544      -0.039241
                                                         0.066487       0.006121
                          1       8    5fyz2             3.157817       4.219898
                                                         2.683291      -2.811414
                                                         1.140786      -2.299591
                                                         0.492081      -0.087865
                                                         0.192544      -0.039241
                                                         0.066487       0.006121
                          1       8    5fz3              3.157817       1.887196
                                                         2.683291      -1.257302
                                                         1.140786      -1.028408
                                                         0.492081      -0.039294
                                                         0.192544      -0.017549
                                                         0.066487       0.002738

     GTH Potential information for                                   GTH-PBE-q17

       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 ...):                           3   6   8

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.420000   26.206793   -4.937383

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

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

                   0    0.345446   -0.452482    3.892804
                                    3.892804   -5.025589
                   1    0.378380   -0.941112   -0.005699
                                   -0.005699    0.006744
                   2    0.433747    1.574236   -3.012172
                                   -3.012172    3.415482


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   1
                             - Atoms:                                         12
                             - Shell sets:                                    12
                             - Shells:                                        96
                             - Primitive Cartesian functions:                 72
                             - Cartesian basis functions:                    372
                             - Spherical basis functions:                    312

  Maximum angular momentum of- Orbital basis functions:                        3
                             - Local part of the GTH pseudopotential:          2
                             - Non-local part of the GTH pseudopotential:      4


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 Rh  45    0.681266    0.183675    4.265316     17.00     102.9055
       2     1 Rh  45    3.421842    0.183887    4.265376     17.00     102.9055
       3     1 Rh  45    6.162485    0.183936    4.265320     17.00     102.9055
       4     1 Rh  45    2.051479    2.557486    4.265320     17.00     102.9055
       5     1 Rh  45    4.792208    2.557424    4.265338     17.00     102.9055
       6     1 Rh  45    7.532953    2.557257    4.265300     17.00     102.9055
       7     1 Rh  45    0.681162    4.931030    4.265399     17.00     102.9055
       8     1 Rh  45    3.421849    4.930833    4.265345     17.00     102.9055
       9     1 Rh  45    6.162577    4.930816    4.265200     17.00     102.9055
      10     1 Rh  45    2.051576    7.304363    4.265276     17.00     102.9055
      11     1 Rh  45    4.792248    7.304448    4.265309     17.00     102.9055
      12     1 Rh  45    7.532839    7.304548    4.265397     17.00     102.9055




 SCF PARAMETERS         Density guess:                                   RESTART
                        --------------------------------------------------------
                        max_scf:                                             400
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-05
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        added MOs                                        12   12
                        --------------------------------------------------------
                        Mixing method:                            BROYDEN_MIXING
                                                charge density mixing in g-space
                        --------------------------------------------------------
                        Smear method:                                FERMI_DIRAC
                        Electronic temperature [K]:                        400.0
                        Electronic temperature [a.u.]:                  1.27E-03
                        Accuracy threshold:                             1.00E-10
                        --------------------------------------------------------
                        No outer SCF

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                    32 processors
 PW_GRID| Real space group dimensions                                    32    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    300.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -62      62                Points:         125
 PW_GRID|   Bounds   2            -72      71                Points:         144
 PW_GRID|   Bounds   3           -108     107                Points:         216
 PW_GRID| Volume element (a.u.^3)  0.1897E-02     Volume (a.u.^3)      7375.0637
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           121500.0      121500      121500
 PW_GRID|   G-Rays                                 972.0         972         972
 PW_GRID|   Real Space Points                   121500.0      124416       93312

 PW_GRID| Information for grid number                                          2
 PW_GRID| Grid distributed over                                    32 processors
 PW_GRID| Real space group dimensions                                    32    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    100.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -40      40                Points:          81
 PW_GRID|   Bounds   3            -60      59                Points:         120
 PW_GRID| Volume element (a.u.^3)  0.1054E-01     Volume (a.u.^3)      7375.0637
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            21870.0       22248       21600
 PW_GRID|   G-Rays                                 303.8         309         300
 PW_GRID|   Real Space Points                    21870.0       29160       19440

 PW_GRID| Information for grid number                                          3
 PW_GRID| Grid distributed over                                    32 processors
 PW_GRID| Real space group dimensions                                    32    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     33.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -22      22                Points:          45
 PW_GRID|   Bounds   2            -24      23                Points:          48
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.4742E-01     Volume (a.u.^3)      7375.0637
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             4860.0        5175        4590
 PW_GRID|   G-Rays                                 108.0         115         102
 PW_GRID|   Real Space Points                     4860.0        6912        3456

 PW_GRID| Information for grid number                                          4
 PW_GRID| Grid distributed over                                    32 processors
 PW_GRID| Real space group dimensions                                     4    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     11.1
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -13      13                Points:          27
 PW_GRID|   Bounds   3            -20      19                Points:          40
 PW_GRID| Volume element (a.u.^3)  0.2845         Volume (a.u.^3)      7375.0637
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              810.0         864         768
 PW_GRID|   G-Rays                                  33.8          36          32
 PW_GRID|   Real Space Points                      810.0         960         720

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -62      62                Points:         125
 RS_GRID|   Bounds   2            -72      71                Points:         144
 RS_GRID|   Bounds   3           -108     107                Points:         216
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         27
 RS_GRID| Real space distribution over                                  8 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         27
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  90.0          90          90
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  81.0          81          81

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -40      40                Points:          81
 RS_GRID|   Bounds   3            -60      59                Points:         120
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -24      23                Points:          48
 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                                          4
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -13      13                Points:          27
 RS_GRID|   Bounds   3            -20      19                Points:          40
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

  HFX_INFO| Replica ID:                                                        1
  HFX_INFO| EPS_SCHWARZ:                                                 1.0E-07
  HFX_INFO| EPS_SCHWARZ_FORCES                                           1.0E-06
  HFX_INFO| EPS_STORAGE_SCALING:                                         1.0E-01
  HFX_INFO| NBINS:                                                            64
  HFX_INFO| BLOCK_SIZE:                                                        1
  HFX_INFO| FRACTION:                                               0.2500000000
  HFX_INFO| Interaction Potential:                                     TRUNCATED
  HFX_INFO| Cutoff Radius [angstrom]:                               3.0000000000
  HFX_INFO| NUMBER_OF_SHELLS:                                               AUTO
  HFX_INFO| Number of periodic shells considered:                             -1
  HFX_INFO| Number of periodic cells considered:                             113


 Spin 1

 Number of electrons:                                                        102
 Number of occupied orbitals:                                                102
 Number of molecular orbitals:                                               114

 Spin 2

 Number of electrons:                                                        102
 Number of occupied orbitals:                                                102
 Number of molecular orbitals:                                               114

 Number of orbital functions:                                                312
 Number of independent orbital functions:                                    312

 Extrapolation method: initial_guess

 *** WARNING in qs_mo_io.F:798 :: The number of MOs on the restart unit is ***
 *** greater than the number of the allocated MOs. The read MO set will be ***
 *** truncated!                                                            ***


 *** WARNING in qs_mo_io.F:798 :: The number of MOs on the restart unit is ***
 *** greater than the number of the allocated MOs. The read MO set will be ***
 *** truncated!                                                            ***



 SCF WAVEFUNCTION OPTIMIZATION

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

  HFX_MEM_INFO| Est. max. program size before HFX [MiB]:                     185
  HFX_MEM_INFO| Number of cart. primitive ERI's calculated:       47333325760000
  HFX_MEM_INFO| Number of sph. ERI's calculated:                      1407943056
  HFX_MEM_INFO| Number of sph. ERI's stored in-core:                  1407943056
  HFX_MEM_INFO| Number of sph. ERI's stored on disk:                           0
  HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:                    0
  HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]:                   3591
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                        1
  HFX_MEM_INFO| Total compression factor ERI's RAM:                         2.99
  HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]:                     0
  HFX_MEM_INFO| Total compression factor ERI's disk:                        0.00
  HFX_MEM_INFO| Size of density/Fock matrix [MiB]:                             0
  HFX_MEM_INFO| Size of buffers [MiB]:                                         3
  HFX_MEM_INFO| Number of periodic image cells considered:                   113
  HFX_MEM_INFO| Est. max. program size after HFX  [MiB]:                     313

     1 NoMix/Diag. 0.50E-01 ******     0.08257580     -1322.4759951818 -1.32E+03
     2 Broy./Diag. 0.50E-01    5.4     0.01258901     -1319.7223964960  2.75E+00
     3 Broy./Diag. 0.50E-01    5.4     0.00832011     -1318.6486439634  1.07E+00
     4 Broy./Diag. 0.50E-01    5.5     0.02251652     -1320.6330471508 -1.98E+00
     5 Broy./Diag. 0.50E-01    5.5     0.00326999     -1324.3966175534 -3.76E+00
     6 Broy./Diag. 0.50E-01    5.6     0.00358279     -1324.0835691889  3.13E-01
     7 Broy./Diag. 0.50E-01    5.6     0.00705153     -1324.1107355967 -2.72E-02
     8 Broy./Diag. 0.50E-01    5.6     0.01264122     -1323.2711514281  8.40E-01
     9 Broy./Diag. 0.50E-01    5.6     0.02647912     -1322.4245152818  8.47E-01
    10 Broy./Diag. 0.50E-01    5.6     0.04360029     -1322.1024217930  3.22E-01
    11 Broy./Diag. 0.50E-01    5.6     0.05174426     -1321.8921712763  2.10E-01
    12 Broy./Diag. 0.50E-01    5.6     0.06568933     -1321.8612407292  3.09E-02
    13 Broy./Diag. 0.50E-01    5.6     0.05270014     -1321.7410930278  1.20E-01
    14 Broy./Diag. 0.50E-01    5.6     0.03338576     -1321.8851846576 -1.44E-01
    15 Broy./Diag. 0.50E-01    5.6     0.01338520     -1321.5941666849  2.91E-01
    16 Broy./Diag. 0.50E-01    5.6     0.02091331     -1321.6094890451 -1.53E-02
    17 Broy./Diag. 0.50E-01    5.6     0.04125929     -1322.6497098336 -1.04E+00
    18 Broy./Diag. 0.50E-01    5.6     0.05572955     -1323.0890592440 -4.39E-01
    19 Broy./Diag. 0.50E-01    5.6     0.02404327     -1323.7823204017 -6.93E-01
    20 Broy./Diag. 0.50E-01    5.6     0.03462070     -1323.8161355762 -3.38E-02
    21 Broy./Diag. 0.50E-01    5.5     0.20600769     -1321.5406961262  2.28E+00
    22 Broy./Diag. 0.50E-01    5.6     0.13474730     -1319.7359117781  1.80E+00
    23 Broy./Diag. 0.50E-01    5.6     0.12814100     -1321.6336704870 -1.90E+00
    24 Broy./Diag. 0.50E-01    5.6     0.11782161     -1323.8844244951 -2.25E+00
    25 Broy./Diag. 0.50E-01    5.6     0.24085700     -1323.7667470642  1.18E-01
    26 Broy./Diag. 0.50E-01    5.6     0.24825560     -1323.5306979649  2.36E-01
    27 Broy./Diag. 0.50E-01    5.6     0.13282502     -1323.7018216502 -1.71E-01
    28 Broy./Diag. 0.50E-01    5.6     0.10216839     -1324.5245357873 -8.23E-01
    29 Broy./Diag. 0.50E-01    5.6     0.09866093     -1325.3082499365 -7.84E-01
    30 Broy./Diag. 0.50E-01    5.6     0.06714165     -1324.3111414547  9.97E-01
    31 Broy./Diag. 0.50E-01    5.6     0.28363851     -1323.0772983831  1.23E+00
    32 Broy./Diag. 0.50E-01    5.6     0.34894820     -1324.5820680513 -1.50E+00
    33 Broy./Diag. 0.50E-01    5.5     0.21153765     -1326.5770558528 -1.99E+00
    34 Broy./Diag. 0.50E-01    5.6     0.10492344     -1329.4485977309 -2.87E+00
    35 Broy./Diag. 0.50E-01    5.6     0.09879253     -1330.0473912645 -5.99E-01
    36 Broy./Diag. 0.50E-01    5.6     0.09446226     -1328.3543496253  1.69E+00
    37 Broy./Diag. 0.50E-01    5.6     0.68833597     -1329.8372994769 -1.48E+00
    38 Broy./Diag. 0.50E-01    5.6     0.70325157     -1332.7258037171 -2.89E+00
    39 Broy./Diag. 0.50E-01    5.6     0.08853673     -1333.9305585086 -1.20E+00
    40 Broy./Diag. 0.50E-01    5.6     0.05483461     -1332.3441589584  1.59E+00
    41 Broy./Diag. 0.50E-01    5.5     0.11298132     -1327.0493387170  5.29E+00
    42 Broy./Diag. 0.50E-01    5.5     0.70075329     -1322.3636825555  4.69E+00
    43 Broy./Diag. 0.50E-01    5.6     0.22670450     -1328.4551919850 -6.09E+00
    44 Broy./Diag. 0.50E-01    5.5     0.54601680     -1330.8955806677 -2.44E+00
    45 Broy./Diag. 0.50E-01    5.6     0.22838012     -1331.6331225478 -7.38E-01
    46 Broy./Diag. 0.50E-01    5.6     0.29034992     -1331.7808080449 -1.48E-01
    47 Broy./Diag. 0.50E-01    5.6     0.18772113     -1330.5747694038  1.21E+00
    48 Broy./Diag. 0.50E-01    5.5     0.13034727     -1330.2540382347  3.21E-01
    49 Broy./Diag. 0.50E-01    5.6     0.41200275     -1330.3908252562 -1.37E-01
    50 Broy./Diag. 0.50E-01    5.5     0.31707084     -1331.0842243599 -6.93E-01
    51 Broy./Diag. 0.50E-01    5.6     0.16612291     -1330.2119264286  8.72E-01
    52 Broy./Diag. 0.50E-01    5.6     0.27110412     -1326.9602266981  3.25E+00
    53 Broy./Diag. 0.50E-01    5.6     0.14058969     -1325.1518524936  1.81E+00
    54 Broy./Diag. 0.50E-01    5.6     0.27419037     -1324.3090123647  8.43E-01
    55 Broy./Diag. 0.50E-01    5.5     0.51343832     -1326.1886651296 -1.88E+00
    56 Broy./Diag. 0.50E-01    5.5     0.28614885     -1327.9286399174 -1.74E+00
    57 Broy./Diag. 0.50E-01    5.5     0.44493551     -1326.2980314829  1.63E+00
    58 Broy./Diag. 0.50E-01    5.6     0.35072349     -1322.2077909434  4.09E+00
    59 Broy./Diag. 0.50E-01    5.6     0.38459862     -1321.1737930965  1.03E+00
    60 Broy./Diag. 0.50E-01    5.6     0.16268152     -1321.8892811561 -7.15E-01
    61 Broy./Diag. 0.50E-01    5.5     0.71263685     -1325.0689975860 -3.18E+00
    62 Broy./Diag. 0.50E-01    5.5     0.33316615     -1326.5784716536 -1.51E+00
    63 Broy./Diag. 0.50E-01    5.5     0.74919416     -1323.8590723715  2.72E+00
    64 Broy./Diag. 0.50E-01    5.6     0.78962988     -1326.2065367057 -2.35E+00
    65 Broy./Diag. 0.50E-01    5.6     0.25813818     -1330.3702123828 -4.16E+00
    66 Broy./Diag. 0.50E-01    5.6     0.39747255     -1332.9027675408 -2.53E+00
    67 Broy./Diag. 0.50E-01    5.6     0.36503585     -1330.5511346589  2.35E+00
    68 Broy./Diag. 0.50E-01    5.5     0.88629858     -1325.6806208115  4.87E+00
    69 Broy./Diag. 0.50E-01    5.5     0.14429942     -1323.7282766307  1.95E+00
    70 Broy./Diag. 0.50E-01    5.5     0.49061055     -1323.0631597179  6.65E-01
    71 Broy./Diag. 0.50E-01    5.5     0.16329788     -1321.5220297597  1.54E+00
    72 Broy./Diag. 0.50E-01    5.5     0.20171614     -1320.4798485912  1.04E+00
    73 Broy./Diag. 0.50E-01    5.5     0.25476072     -1321.0770786875 -5.97E-01
    74 Broy./Diag. 0.50E-01    5.5     0.96871962     -1322.7706044232 -1.69E+00
    75 Broy./Diag. 0.50E-01    5.5     0.95484574     -1321.4098610629  1.36E+00
    76 Broy./Diag. 0.50E-01    5.6     0.12856099     -1322.8234155409 -1.41E+00
    77 Broy./Diag. 0.50E-01    5.6     0.22400991     -1322.3694065332  4.54E-01
    78 Broy./Diag. 0.50E-01    5.6     0.20183277     -1322.3778475641 -8.44E-03
    79 Broy./Diag. 0.50E-01    5.5     0.64944332     -1322.6130946417 -2.35E-01
    80 Broy./Diag. 0.50E-01    5.6     0.36101551     -1323.5509377353 -9.38E-01
    81 Broy./Diag. 0.50E-01    5.5     0.89703779     -1323.2814055537  2.70E-01
    82 Broy./Diag. 0.50E-01    5.6     0.20223912     -1322.6635958670  6.18E-01
    83 Broy./Diag. 0.50E-01    5.6     0.18407386     -1321.6350279541  1.03E+00
    84 Broy./Diag. 0.50E-01    5.5     0.89572445     -1322.1991983585 -5.64E-01
    85 Broy./Diag. 0.50E-01    5.5     0.80753501     -1323.3641145808 -1.16E+00
    86 Broy./Diag. 0.50E-01    5.6     0.71766796     -1326.6133868376 -3.25E+00
    87 Broy./Diag. 0.50E-01    5.5     0.53267897     -1326.8772680211 -2.64E-01
    88 Broy./Diag. 0.50E-01    5.5     0.86602766     -1324.8372093323  2.04E+00
    89 Broy./Diag. 0.50E-01    5.5     0.76061471     -1323.4209564239  1.42E+00
    90 Broy./Diag. 0.50E-01    5.6     0.57146151     -1323.2902409152  1.31E-01
    91 Broy./Diag. 0.50E-01    5.6     0.22499421     -1323.0871692883  2.03E-01
    92 Broy./Diag. 0.50E-01    5.6     0.17887174     -1323.0479827971  3.92E-02
    93 Broy./Diag. 0.50E-01    5.6     0.12279224     -1322.6131668881  4.35E-01
    94 Broy./Diag. 0.50E-01    5.6     0.90882192     -1322.1756597655  4.38E-01
    95 Broy./Diag. 0.50E-01    5.5     0.91949602     -1322.8733164563 -6.98E-01
    96 Broy./Diag. 0.50E-01    5.6     0.24063688     -1323.5513832658 -6.78E-01
    97 Broy./Diag. 0.50E-01    5.6     0.17485472     -1323.0577980740  4.94E-01
    98 Broy./Diag. 0.50E-01    5.6     0.18751144     -1322.5343435861  5.23E-01
    99 Broy./Diag. 0.50E-01    5.6     0.18963385     -1322.1204885686  4.14E-01
   100 Broy./Diag. 0.50E-01    5.6     0.10812181     -1322.5264281675 -4.06E-01
   101 Broy./Diag. 0.50E-01    5.5     0.94687041     -1322.2342670048  2.92E-01
   102 Broy./Diag. 0.50E-01    5.6     0.21890538     -1320.1871616147  2.05E+00
   103 Broy./Diag. 0.50E-01    5.6     0.16886495     -1318.7652520258  1.42E+00
   104 Broy./Diag. 0.50E-01    5.6     0.08337304     -1317.7170317181  1.05E+00
   105 Broy./Diag. 0.50E-01    5.5     0.95678171     -1320.1274011718 -2.41E+00
   106 Broy./Diag. 0.50E-01    5.5     0.46164039     -1322.5785765757 -2.45E+00
   107 Broy./Diag. 0.50E-01    5.5     0.17084934     -1323.6742213096 -1.10E+00
   108 Broy./Diag. 0.50E-01    5.6     0.08654443     -1323.7712580098 -9.70E-02
   109 Broy./Diag. 0.50E-01    5.6     0.90091740     -1323.3887629178  3.82E-01
   110 Broy./Diag. 0.50E-01    5.6     0.24673113     -1323.5269565641 -1.38E-01
   111 Broy./Diag. 0.50E-01    5.6     0.18953983     -1323.1721507672  3.55E-01
   112 Broy./Diag. 0.50E-01    5.6     0.89085461     -1323.0432923481  1.29E-01
   113 Broy./Diag. 0.50E-01    5.6     0.22416790     -1322.2249794058  8.18E-01
   114 Broy./Diag. 0.50E-01    5.6     0.08709325     -1321.4515334514  7.73E-01
   115 Broy./Diag. 0.50E-01    5.5     0.85640294     -1321.2711637403  1.80E-01
   116 Broy./Diag. 0.50E-01    5.6     0.28884222     -1323.9653753990 -2.69E+00
   117 Broy./Diag. 0.50E-01    5.6     0.81441892     -1323.6460462384  3.19E-01
   118 Broy./Diag. 0.50E-01    5.6     0.53899295     -1322.3268257314  1.32E+00
   119 Broy./Diag. 0.50E-01    5.6     0.21667603     -1321.3298345381  9.97E-01
   120 Broy./Diag. 0.50E-01    5.5     0.30848881     -1321.1126612937  2.17E-01
   121 Broy./Diag. 0.50E-01    5.6     0.11554617     -1321.7461059195 -6.33E-01
   122 Broy./Diag. 0.50E-01    5.6     0.12905421     -1321.4057893718  3.40E-01
   123 Broy./Diag. 0.50E-01    5.6     0.63909892     -1321.4039293380  1.86E-03
   124 Broy./Diag. 0.50E-01    5.6     0.93063776     -1322.7618061770 -1.36E+00
   125 Broy./Diag. 0.50E-01    5.6     0.90604630     -1322.3999545775  3.62E-01
   126 Broy./Diag. 0.50E-01    5.6     0.21391296     -1321.3475173787  1.05E+00
   127 Broy./Diag. 0.50E-01    5.6     0.11033992     -1320.0051541541  1.34E+00
   128 Broy./Diag. 0.50E-01    5.6     0.27834782     -1319.2444356581  7.61E-01
   129 Broy./Diag. 0.50E-01    5.6     0.31711671     -1320.3086126714 -1.06E+00
   130 Broy./Diag. 0.50E-01    5.5     0.75043711     -1321.1846232305 -8.76E-01
   131 Broy./Diag. 0.50E-01    5.6     0.32949498     -1321.7119486478 -5.27E-01
   132 Broy./Diag. 0.50E-01    5.6     0.62102073     -1321.0067531032  7.05E-01
   133 Broy./Diag. 0.50E-01    5.6     0.46138347     -1321.8833663492 -8.77E-01
   134 Broy./Diag. 0.50E-01    5.5     0.80936222     -1321.3712179537  5.12E-01
   135 Broy./Diag. 0.50E-01    5.6     0.34757784     -1323.2346653042 -1.86E+00
   136 Broy./Diag. 0.50E-01    5.6     0.14054828     -1323.0814203392  1.53E-01
   137 Broy./Diag. 0.50E-01    5.6     0.11859091     -1322.4455887459  6.36E-01
   138 Broy./Diag. 0.50E-01    5.6     0.17540750     -1322.4633615713 -1.78E-02
   139 Broy./Diag. 0.50E-01    5.5     0.82902598     -1322.5665332723 -1.03E-01
   140 Broy./Diag. 0.50E-01    5.5     0.27800056     -1322.4038873253  1.63E-01
   141 Broy./Diag. 0.50E-01    5.6     0.31009211     -1321.8678006455  5.36E-01
   142 Broy./Diag. 0.50E-01    5.6     0.77245142     -1322.4387313659 -5.71E-01
   143 Broy./Diag. 0.50E-01    5.6     0.16874732     -1322.3068546290  1.32E-01
   144 Broy./Diag. 0.50E-01    5.6     0.15847420     -1321.7270803589  5.80E-01
   145 Broy./Diag. 0.50E-01    5.6     0.24124149     -1321.3246821740  4.02E-01
   146 Broy./Diag. 0.50E-01    5.6     0.10078359     -1321.2147417960  1.10E-01
   147 Broy./Diag. 0.50E-01    5.6     0.47642347     -1321.3382346915 -1.23E-01
   148 Broy./Diag. 0.50E-01    5.6     0.36253848     -1321.7618036641 -4.24E-01
   149 Broy./Diag. 0.50E-01    5.6     0.40974593     -1321.0507427730  7.11E-01
   150 Broy./Diag. 0.50E-01    5.6     0.21727304     -1321.5831601579 -5.32E-01
   151 Broy./Diag. 0.50E-01    5.6     0.40593254     -1322.8142188904 -1.23E+00
   152 Broy./Diag. 0.50E-01    5.6     0.48848050     -1323.2153168617 -4.01E-01
   153 Broy./Diag. 0.50E-01    5.6     0.35004377     -1321.7906984024  1.42E+00
   154 Broy./Diag. 0.50E-01    5.5     0.88145282     -1321.3586574888  4.32E-01
   155 Broy./Diag. 0.50E-01    5.6     0.83127644     -1323.3279758229 -1.97E+00
   156 Broy./Diag. 0.50E-01    5.6     0.13260531     -1321.5872635287  1.74E+00
   157 Broy./Diag. 0.50E-01    5.6     0.06816259     -1320.7840163702  8.03E-01
   158 Broy./Diag. 0.50E-01    5.6     0.64046721     -1320.4881299268  2.96E-01
   159 Broy./Diag. 0.50E-01    5.5     0.45102972     -1322.6002568607 -2.11E+00
   160 Broy./Diag. 0.50E-01    5.5     0.54180299     -1321.1478979807  1.45E+00
   161 Broy./Diag. 0.50E-01    5.5     0.94038662     -1322.7218504726 -1.57E+00
   162 Broy./Diag. 0.50E-01    5.6     0.19933288     -1325.6591644552 -2.94E+00
   163 Broy./Diag. 0.50E-01    5.6     0.87071532     -1325.4785437484  1.81E-01
   164 Broy./Diag. 0.50E-01    5.6     0.14997060     -1323.3943324944  2.08E+00
   165 Broy./Diag. 0.50E-01    5.6     0.13246678     -1323.0405692213  3.54E-01
   166 Broy./Diag. 0.50E-01    5.6     0.25819051     -1321.6690522722  1.37E+00
   167 Broy./Diag. 0.50E-01    5.5     0.36327838     -1320.9868586336  6.82E-01
   168 Broy./Diag. 0.50E-01    5.6     0.60646955     -1320.4671108846  5.20E-01
   169 Broy./Diag. 0.50E-01    5.5     0.93813850     -1322.6687593307 -2.20E+00
   170 Broy./Diag. 0.50E-01    5.6     0.23292344     -1327.9440034457 -5.28E+00
   171 Broy./Diag. 0.50E-01    5.6     0.30336585     -1327.8344919184  1.10E-01
   172 Broy./Diag. 0.50E-01    5.6     0.33431144     -1325.2799907108  2.55E+00
   173 Broy./Diag. 0.50E-01    5.6     0.08348495     -1323.8315727051  1.45E+00
   174 Broy./Diag. 0.50E-01    5.6     0.33242929     -1323.5221307381  3.09E-01
   175 Broy./Diag. 0.50E-01    5.5     0.86015947     -1322.0414054633  1.48E+00
   176 Broy./Diag. 0.50E-01    5.6     0.38681977     -1321.5169036671  5.25E-01
   177 Broy./Diag. 0.50E-01    5.6     0.24655394     -1323.2320028522 -1.72E+00
   178 Broy./Diag. 0.50E-01    5.6     0.18361715     -1323.1931466200  3.89E-02
   179 Broy./Diag. 0.50E-01    5.6     0.26883210     -1322.1415705062  1.05E+00
   180 Broy./Diag. 0.50E-01    5.6     0.88859318     -1322.4815603921 -3.40E-01
   181 Broy./Diag. 0.50E-01    5.5     0.27884014     -1322.8762548804 -3.95E-01
   182 Broy./Diag. 0.50E-01    5.6     0.30672222     -1320.9499064873  1.93E+00
   183 Broy./Diag. 0.50E-01    5.6     0.22933104     -1320.6582924512  2.92E-01
   184 Broy./Diag. 0.50E-01    5.6     0.18807095     -1321.4802108594 -8.22E-01
   185 Broy./Diag. 0.50E-01    5.6     0.12217673     -1321.6890430471 -2.09E-01
   186 Broy./Diag. 0.50E-01    5.5     0.94155963     -1320.7889237932  9.00E-01
   187 Broy./Diag. 0.50E-01    5.5     0.13751181     -1318.4971274831  2.29E+00
   188 Broy./Diag. 0.50E-01    5.6     0.32990379     -1317.2183973130  1.28E+00
   189 Broy./Diag. 0.50E-01    5.5     0.81084960     -1317.0526613805  1.66E-01
   190 Broy./Diag. 0.50E-01    5.5     0.10593607     -1317.9028247605 -8.50E-01
   191 Broy./Diag. 0.50E-01    5.5     0.46329084     -1318.4923445698 -5.90E-01
   192 Broy./Diag. 0.50E-01    5.6     0.98170426     -1320.4142683641 -1.92E+00
   193 Broy./Diag. 0.50E-01    5.6     0.24929697     -1323.2267991250 -2.81E+00
   194 Broy./Diag. 0.50E-01    5.5     0.97163593     -1322.3291050106  8.98E-01
   195 Broy./Diag. 0.50E-01    5.6     0.65217844     -1321.9378935174  3.91E-01
   196 Broy./Diag. 0.50E-01    5.6     0.83281555     -1324.3660813289 -2.43E+00
   197 Broy./Diag. 0.50E-01    5.6     0.83307492     -1323.6463121083  7.20E-01
   198 Broy./Diag. 0.50E-01    5.6     0.41701851     -1325.2290334355 -1.58E+00
   199 Broy./Diag. 0.50E-01    5.6     0.50445528     -1323.8996032767  1.33E+00
   200 Broy./Diag. 0.50E-01    5.6     0.28848451     -1322.8394049751  1.06E+00
   201 Broy./Diag. 0.50E-01    5.5     0.27201135     -1323.2390467165 -4.00E-01
   202 Broy./Diag. 0.50E-01    5.6     0.82213497     -1321.6911574782  1.55E+00
   203 Broy./Diag. 0.50E-01    5.6     0.81490607     -1322.1706766597 -4.80E-01
   204 Broy./Diag. 0.50E-01    5.6     0.31685058     -1322.3845352259 -2.14E-01
   205 Broy./Diag. 0.50E-01    5.6     0.18112063     -1322.8957428560 -5.11E-01
   206 Broy./Diag. 0.50E-01    5.6     0.50062230     -1321.8275149637  1.07E+00
   207 Broy./Diag. 0.50E-01    5.6     0.32340358     -1321.4078925763  4.20E-01
   208 Broy./Diag. 0.50E-01    5.6     0.24113308     -1322.1021981456 -6.94E-01
   209 Broy./Diag. 0.50E-01    5.6     0.07027078     -1322.1777907401 -7.56E-02
   210 Broy./Diag. 0.50E-01    5.6     0.16711185     -1321.2687477091  9.09E-01
   211 Broy./Diag. 0.50E-01    5.6     0.66808240     -1320.3874482092  8.81E-01
   212 Broy./Diag. 0.50E-01    5.6     0.82122579     -1320.5014774173 -1.14E-01
   213 Broy./Diag. 0.50E-01    5.5     0.13531015     -1322.0273688424 -1.53E+00
   214 Broy./Diag. 0.50E-01    5.6     0.28101924     -1321.1644065610  8.63E-01
   215 Broy./Diag. 0.50E-01    5.6     0.93266805     -1322.2130374198 -1.05E+00
   216 Broy./Diag. 0.50E-01    5.6     0.24570415     -1321.8285320906  3.85E-01
   217 Broy./Diag. 0.50E-01    5.6     0.84430420     -1322.9804378038 -1.15E+00
   218 Broy./Diag. 0.50E-01    5.6     0.67780278     -1323.7399187882 -7.59E-01
   219 Broy./Diag. 0.50E-01    5.6     0.79121532     -1325.1470789741 -1.41E+00
   220 Broy./Diag. 0.50E-01    5.6     0.26249422     -1324.0130418106  1.13E+00
   221 Broy./Diag. 0.50E-01    5.5     0.94203865     -1323.0240431896  9.89E-01
   222 Broy./Diag. 0.50E-01    5.5     0.23047231     -1322.1667439145  8.57E-01
   223 Broy./Diag. 0.50E-01    5.6     0.08817634     -1321.2266789467  9.40E-01
   224 Broy./Diag. 0.50E-01    5.5     0.17233136     -1320.9291900094  2.97E-01
   225 Broy./Diag. 0.50E-01    5.5     0.24165778     -1319.1580941679  1.77E+00
   226 Broy./Diag. 0.50E-01    5.5     0.17391415     -1316.9652979346  2.19E+00
   227 Broy./Diag. 0.50E-01    5.5     0.99047158     -1316.1368550187  8.28E-01
   228 Broy./Diag. 0.50E-01    5.5     0.99114120     -1317.0622618411 -9.25E-01
   229 Broy./Diag. 0.50E-01    5.6     0.27360440     -1321.4522338581 -4.39E+00
   230 Broy./Diag. 0.50E-01    5.6     0.18646684     -1323.2047971854 -1.75E+00
   231 Broy./Diag. 0.50E-01    5.6     0.30387640     -1322.5281018256  6.77E-01
   232 Broy./Diag. 0.50E-01    5.6     0.09662115     -1321.1838492419  1.34E+00
   233 Broy./Diag. 0.50E-01    5.6     0.11478887     -1320.9409348804  2.43E-01
   234 Broy./Diag. 0.50E-01    5.6     0.25772619     -1320.8925602522  4.84E-02
   235 Broy./Diag. 0.50E-01    5.5     0.87373801     -1320.4190185591  4.74E-01
   236 Broy./Diag. 0.50E-01    5.6     0.29023304     -1322.6964208334 -2.28E+00
   237 Broy./Diag. 0.50E-01    5.5     0.95648863     -1323.1841483354 -4.88E-01
   238 Broy./Diag. 0.50E-01    5.6     0.08279290     -1321.2918968074  1.89E+00
   239 Broy./Diag. 0.50E-01    5.6     0.94151896     -1320.4799407318  8.12E-01
   240 Broy./Diag. 0.50E-01    5.6     0.20816656     -1320.1403142145  3.40E-01
   241 Broy./Diag. 0.50E-01    5.6     0.28152989     -1320.8163666335 -6.76E-01
   242 Broy./Diag. 0.50E-01    5.6     0.19206285     -1321.6218530566 -8.05E-01
   243 Broy./Diag. 0.50E-01    5.5     0.24793127     -1321.5133438863  1.09E-01
   244 Broy./Diag. 0.50E-01    5.6     0.70612188     -1322.0522645678 -5.39E-01
   245 Broy./Diag. 0.50E-01    5.6     0.93486032     -1322.8680058742 -8.16E-01
   246 Broy./Diag. 0.50E-01    5.6     0.41344172     -1321.7452625704  1.12E+00
   247 Broy./Diag. 0.50E-01    5.5     0.89508939     -1320.4015861319  1.34E+00
   248 Broy./Diag. 0.50E-01    5.5     0.72031358     -1319.3358141938  1.07E+00
   249 Broy./Diag. 0.50E-01    5.5     0.35224539     -1320.2503402749 -9.15E-01
   250 Broy./Diag. 0.50E-01    5.6     0.17819251     -1320.6167377655 -3.66E-01
   251 Broy./Diag. 0.50E-01    5.6     0.11201202     -1320.4744714310  1.42E-01
   252 Broy./Diag. 0.50E-01    5.6     0.21152357     -1320.5431650976 -6.87E-02
   253 Broy./Diag. 0.50E-01    5.6     0.90210922     -1321.7049337862 -1.16E+00
   254 Broy./Diag. 0.50E-01    5.6     0.91708183     -1322.2144789650 -5.10E-01
   255 Broy./Diag. 0.50E-01    5.6     0.37118549     -1320.2920908603  1.92E+00
   256 Broy./Diag. 0.50E-01    5.6     0.17101107     -1320.8382259517 -5.46E-01
   257 Broy./Diag. 0.50E-01    5.6     0.23242153     -1321.1798952909 -3.42E-01
   258 Broy./Diag. 0.50E-01    5.6     0.23631501     -1321.4912626804 -3.11E-01
   259 Broy./Diag. 0.50E-01    5.6     0.23249865     -1321.1700950578  3.21E-01
   260 Broy./Diag. 0.50E-01    5.6     0.34609449     -1321.5302597674 -3.60E-01
   261 Broy./Diag. 0.50E-01    5.6     0.82328392     -1321.4941406688  3.61E-02
   262 Broy./Diag. 0.50E-01    5.6     0.41645455     -1321.3187995985  1.75E-01
   263 Broy./Diag. 0.50E-01    5.6     0.60229418     -1320.6637107180  6.55E-01
   264 Broy./Diag. 0.50E-01    5.6     0.24064976     -1319.8624978856  8.01E-01
   265 Broy./Diag. 0.50E-01    5.6     0.80409230     -1320.8924483635 -1.03E+00
   266 Broy./Diag. 0.50E-01    5.6     0.24908367     -1323.0060900748 -2.11E+00
   267 Broy./Diag. 0.50E-01    5.6     0.79322359     -1321.3443359078  1.66E+00
   268 Broy./Diag. 0.50E-01    5.6     0.82433432     -1320.2880224204  1.06E+00
   269 Broy./Diag. 0.50E-01    5.6     0.29103072     -1323.7958605949 -3.51E+00
   270 Broy./Diag. 0.50E-01    5.5     0.92967470     -1324.1045154453 -3.09E-01
   271 Broy./Diag. 0.50E-01    5.6     0.95157184     -1320.3066009077  3.80E+00
   272 Broy./Diag. 0.50E-01    5.6     0.19303496     -1321.7049683472 -1.40E+00
   273 Broy./Diag. 0.50E-01    5.6     0.10316114     -1322.4463002316 -7.41E-01
   274 Broy./Diag. 0.50E-01    5.5     0.91437124     -1322.8067040984 -3.60E-01
   275 Broy./Diag. 0.50E-01    5.6     0.73201570     -1324.2429696902 -1.44E+00
   276 Broy./Diag. 0.50E-01    5.5     0.60405413     -1321.6464011927  2.60E+00
   277 Broy./Diag. 0.50E-01    5.6     0.24905846     -1322.5938572801 -9.47E-01
   278 Broy./Diag. 0.50E-01    5.5     0.98042894     -1323.5034581796 -9.10E-01
   279 Broy./Diag. 0.50E-01    5.6     0.68590531     -1317.7832803166  5.72E+00
   280 Broy./Diag. 0.50E-01    5.6     0.96817983     -1319.6730024272 -1.89E+00
   281 Broy./Diag. 0.50E-01    5.5     0.91846096     -1321.0028248534 -1.33E+00
   282 Broy./Diag. 0.50E-01    5.6     0.20927522     -1322.8364014659 -1.83E+00
   283 Broy./Diag. 0.50E-01    5.5     0.82488018     -1320.0207992630  2.82E+00
   284 Broy./Diag. 0.50E-01    5.5     0.73324361     -1317.8690701654  2.15E+00
   285 Broy./Diag. 0.50E-01    5.6     0.36614885     -1321.6912083692 -3.82E+00
   286 Broy./Diag. 0.50E-01    5.6     0.36513219     -1322.6258656409 -9.35E-01
   287 Broy./Diag. 0.50E-01    5.6     0.16815544     -1322.6752072872 -4.93E-02
   288 Broy./Diag. 0.50E-01    5.6     0.18609254     -1322.5573984393  1.18E-01
   289 Broy./Diag. 0.50E-01    5.6     0.71396958     -1322.7327765290 -1.75E-01
   290 Broy./Diag. 0.50E-01    5.6     0.15115993     -1323.0761848214 -3.43E-01
   291 Broy./Diag. 0.50E-01    5.6     0.93122280     -1323.6754474216 -5.99E-01
   292 Broy./Diag. 0.50E-01    5.6     0.91434302     -1326.0316331199 -2.36E+00
   293 Broy./Diag. 0.50E-01    5.6     0.64718602     -1323.7484348953  2.28E+00
   294 Broy./Diag. 0.50E-01    5.6     0.16850207     -1323.4878535482  2.61E-01
   295 Broy./Diag. 0.50E-01    5.6     0.43030694     -1323.3788839167  1.09E-01
   296 Broy./Diag. 0.50E-01    5.6     0.19675322     -1323.3860786050 -7.19E-03
   297 Broy./Diag. 0.50E-01    5.5     0.55081884     -1321.9843724784  1.40E+00
   298 Broy./Diag. 0.50E-01    5.6     0.23955229     -1324.1164131716 -2.13E+00
   299 Broy./Diag. 0.50E-01    5.5     0.93573544     -1324.1348987189 -1.85E-02
   300 Broy./Diag. 0.50E-01    5.6     0.41839847     -1323.2949347106  8.40E-01
   301 Broy./Diag. 0.50E-01    5.5     0.20452944     -1323.0146354516  2.80E-01
   302 Broy./Diag. 0.50E-01    5.6     0.12512807     -1323.0250996192 -1.05E-02
   303 Broy./Diag. 0.50E-01    5.6     0.17048088     -1322.5858346388  4.39E-01
   304 Broy./Diag. 0.50E-01    5.6     0.90124140     -1321.5556588460  1.03E+00
   305 Broy./Diag. 0.50E-01    5.5     0.86259683     -1322.1104729557 -5.55E-01
   306 Broy./Diag. 0.50E-01    5.6     0.64802541     -1323.4563374389 -1.35E+00
   307 Broy./Diag. 0.50E-01    5.6     0.47584945     -1323.8307806977 -3.74E-01
   308 Broy./Diag. 0.50E-01    5.6     0.39152124     -1323.6729765503  1.58E-01
   309 Broy./Diag. 0.50E-01    5.6     0.22769243     -1322.9875619549  6.85E-01
   310 Broy./Diag. 0.50E-01    5.6     0.27324595     -1322.0962764374  8.91E-01
   311 Broy./Diag. 0.50E-01    5.6     0.80768432     -1321.5635884735  5.33E-01
   312 Broy./Diag. 0.50E-01    5.6     0.17425021     -1324.2497626851 -2.69E+00
   313 Broy./Diag. 0.50E-01    5.6     0.21190745     -1324.0435751455  2.06E-01
   314 Broy./Diag. 0.50E-01    5.6     0.80357716     -1324.0967446407 -5.32E-02
   315 Broy./Diag. 0.50E-01    5.5     0.43183445     -1323.1816759377  9.15E-01
   316 Broy./Diag. 0.50E-01    5.6     0.40549797     -1323.4101263620 -2.28E-01
   317 Broy./Diag. 0.50E-01    5.5     0.93346589     -1321.5262151549  1.88E+00
   318 Broy./Diag. 0.50E-01    5.5     0.18685178     -1321.5447056165 -1.85E-02
   319 Broy./Diag. 0.50E-01    5.5     0.14575230     -1322.1545520382 -6.10E-01
   320 Broy./Diag. 0.50E-01    5.6     0.90102237     -1321.2170887509  9.37E-01
   321 Broy./Diag. 0.50E-01    5.5     0.36562996     -1321.0221411095  1.95E-01
   322 Broy./Diag. 0.50E-01    5.6     0.52231594     -1321.6173109181 -5.95E-01
   323 Broy./Diag. 0.50E-01    5.6     0.87803472     -1322.4452555811 -8.28E-01
   324 Broy./Diag. 0.50E-01    5.6     0.14605417     -1321.2381046245  1.21E+00
   325 Broy./Diag. 0.50E-01    5.6     0.12494625     -1321.0446514399  1.93E-01
   326 Broy./Diag. 0.50E-01    5.6     0.13932529     -1320.5851281317  4.60E-01
   327 Broy./Diag. 0.50E-01    5.6     0.18803825     -1320.4968578909  8.83E-02
   328 Broy./Diag. 0.50E-01    5.5     0.90743192     -1320.0189027081  4.78E-01
   329 Broy./Diag. 0.50E-01    5.5     0.66374400     -1321.0000685849 -9.81E-01
   330 Broy./Diag. 0.50E-01    5.5     0.18570299     -1319.5830195072  1.42E+00
   331 Broy./Diag. 0.50E-01    5.6     0.72570684     -1319.8172319849 -2.34E-01
   332 Broy./Diag. 0.50E-01    5.5     0.48306934     -1321.9065506482 -2.09E+00
   333 Broy./Diag. 0.50E-01    5.6     0.24890991     -1323.5402140951 -1.63E+00
   334 Broy./Diag. 0.50E-01    5.6     0.93136409     -1321.7106400442  1.83E+00
   335 Broy./Diag. 0.50E-01    5.6     0.17198894     -1326.0353670503 -4.32E+00
   336 Broy./Diag. 0.50E-01    5.6     0.10335030     -1323.8374166353  2.20E+00
   337 Broy./Diag. 0.50E-01    5.5     0.27818340     -1322.4536666231  1.38E+00
   338 Broy./Diag. 0.50E-01    5.6     0.13157679     -1320.9949246252  1.46E+00
   339 Broy./Diag. 0.50E-01    5.6     0.94124755     -1320.2775899675  7.17E-01
   340 Broy./Diag. 0.50E-01    5.6     0.60731303     -1320.2980648114 -2.05E-02
   341 Broy./Diag. 0.50E-01    5.6     0.33865660     -1324.6089689656 -4.31E+00
   342 Broy./Diag. 0.50E-01    5.6     0.23243120     -1324.7050197696 -9.61E-02
   343 Broy./Diag. 0.50E-01    5.6     0.81982437     -1324.2115364103  4.93E-01
   344 Broy./Diag. 0.50E-01    5.6     0.52758404     -1322.7453987414  1.47E+00
   345 Broy./Diag. 0.50E-01    5.6     0.22777586     -1324.0473245532 -1.30E+00
   346 Broy./Diag. 0.50E-01    5.5     0.97064573     -1321.8013521095  2.25E+00
   347 Broy./Diag. 0.50E-01    5.6     0.38747115     -1318.6169255328  3.18E+00
   348 Broy./Diag. 0.50E-01    5.6     0.83745200     -1321.1961056336 -2.58E+00
   349 Broy./Diag. 0.50E-01    5.6     0.17327420     -1320.7853439508  4.11E-01
   350 Broy./Diag. 0.50E-01    5.5     0.26150626     -1320.2075001527  5.78E-01
   351 Broy./Diag. 0.50E-01    5.6     0.42651379     -1320.0775967520  1.30E-01
   352 Broy./Diag. 0.50E-01    5.6     0.81362009     -1319.7807838180  2.97E-01
   353 Broy./Diag. 0.50E-01    5.6     0.31499204     -1324.3872851329 -4.61E+00
   354 Broy./Diag. 0.50E-01    5.5     0.74997287     -1324.5522259696 -1.65E-01
   355 Broy./Diag. 0.50E-01    5.6     0.31025737     -1322.3429914648  2.21E+00
   356 Broy./Diag. 0.50E-01    5.5     0.26571696     -1321.1637923444  1.18E+00
   357 Broy./Diag. 0.50E-01    5.5     0.14803682     -1319.4313936991  1.73E+00
   358 Broy./Diag. 0.50E-01    5.5     0.55085070     -1318.8000403816  6.31E-01
   359 Broy./Diag. 0.50E-01    5.5     0.19561651     -1318.3553190933  4.45E-01
   360 Broy./Diag. 0.50E-01    5.6     0.86923019     -1320.5712943163 -2.22E+00
   361 Broy./Diag. 0.50E-01    5.5     0.95196636     -1322.2788272023 -1.71E+00
   362 Broy./Diag. 0.50E-01    5.5     0.87778613     -1316.7312646825  5.55E+00
   363 Broy./Diag. 0.50E-01    5.6     0.96418752     -1319.0033398330 -2.27E+00
   364 Broy./Diag. 0.50E-01    5.6     0.28299624     -1321.2899899115 -2.29E+00
   365 Broy./Diag. 0.50E-01    5.6     0.28289426     -1321.1102564015  1.80E-01
   366 Broy./Diag. 0.50E-01    5.5     0.26410578     -1320.4954660160  6.15E-01
   367 Broy./Diag. 0.50E-01    5.5     0.86554747     -1319.9443067533  5.51E-01
   368 Broy./Diag. 0.50E-01    5.5     0.16614760     -1321.2327141326 -1.29E+00
   369 Broy./Diag. 0.50E-01    5.6     0.85076761     -1321.6314314089 -3.99E-01
   370 Broy./Diag. 0.50E-01    5.6     0.21486914     -1321.7579109707 -1.26E-01
   371 Broy./Diag. 0.50E-01    5.6     0.21934295     -1321.7278485451  3.01E-02
   372 Broy./Diag. 0.50E-01    5.6     0.51129048     -1321.8874252146 -1.60E-01
   373 Broy./Diag. 0.50E-01    5.6     0.20862096     -1322.5611315884 -6.74E-01
   374 Broy./Diag. 0.50E-01    5.6     0.14590302     -1322.4576853824  1.03E-01
   375 Broy./Diag. 0.50E-01    5.6     0.19827541     -1322.1053456565  3.52E-01
   376 Broy./Diag. 0.50E-01    5.6     0.62117457     -1321.3900466346  7.15E-01
   377 Broy./Diag. 0.50E-01    5.6     0.63728006     -1320.6523782773  7.38E-01
   378 Broy./Diag. 0.50E-01    5.6     0.26110701     -1319.6389249273  1.01E+00
   379 Broy./Diag. 0.50E-01    5.6     0.26914392     -1320.8577923635 -1.22E+00
   380 Broy./Diag. 0.50E-01    5.6     0.78335265     -1321.7866208903 -9.29E-01
   381 Broy./Diag. 0.50E-01    5.6     0.32630035     -1318.3754643277  3.41E+00
   382 Broy./Diag. 0.50E-01    5.5     0.93590353     -1317.8819467280  4.94E-01
   383 Broy./Diag. 0.50E-01    5.5     0.80001283     -1320.8653064998 -2.98E+00
   384 Broy./Diag. 0.50E-01    5.5     0.17568645     -1324.6141246871 -3.75E+00
   385 Broy./Diag. 0.50E-01    5.6     0.11337196     -1325.3599698746 -7.46E-01
   386 Broy./Diag. 0.50E-01    5.5     0.13119222     -1324.5681169702  7.92E-01
   387 Broy./Diag. 0.50E-01    5.5     0.06336517     -1325.3600968998 -7.92E-01
   388 Broy./Diag. 0.50E-01    5.6     0.23727911     -1325.4221147318 -6.20E-02
   389 Broy./Diag. 0.50E-01    5.6     0.99239625     -1322.7947565259  2.63E+00
   390 Broy./Diag. 0.50E-01    5.5     0.98883342     -1312.0741071314  1.07E+01
   391 Broy./Diag. 0.50E-01    5.6     0.27826029     -1320.4786836855 -8.40E+00
   392 Broy./Diag. 0.50E-01    5.6     0.21303872     -1321.4446201367 -9.66E-01
   393 Broy./Diag. 0.50E-01    5.6     0.17863081     -1320.9698584691  4.75E-01
   394 Broy./Diag. 0.50E-01    5.5     0.23995807     -1321.0498719823 -8.00E-02
   395 Broy./Diag. 0.50E-01    5.5     0.23857065     -1322.1156521556 -1.07E+00
   396 Broy./Diag. 0.50E-01    5.6     0.98143478     -1322.3735657345 -2.58E-01
   397 Broy./Diag. 0.50E-01    5.6     0.38217566     -1319.3163545620  3.06E+00
   398 Broy./Diag. 0.50E-01    5.6     0.20072186     -1318.2994646631  1.02E+00
   399 Broy./Diag. 0.50E-01    5.6     0.18843120     -1318.1025493751  1.97E-01
   400 Broy./Diag. 0.50E-01    5.5     0.29098035     -1318.4528713832 -3.50E-01

  Leaving inner SCF loop after reaching   400 steps.


  Electronic density on regular grids:       -204.0000000022       -0.0000000022
  Core density on regular grids:              203.9999999924       -0.0000000076
  Total charge density on r-space grids:       -0.0000000098
  Total charge density g-space grids:          -0.0000000098

  Overlap energy of the core charge distribution:               0.00000000000001
  Self energy of the core charge distribution:              -2329.29699493287990
  Core Hamiltonian energy:                                    548.33583450377080
  Hartree energy:                                             597.59632559474153
  Exchange-correlation energy:                               -103.53791717268329
  Hartree-Fock Exchange energy:                               -31.55010493335874
  Electronic entropic energy:                                  -0.00090851010805
  Fermi energy:                                                -0.06805977296017

  Total energy:                                             -1318.45287138322146

 *** WARNING in qs_scf.F:542 :: SCF run NOT converged ***


  Integrated absolute spin density  :                               0.0002594377
  WARNING: S**2 computation does not yet treat fractional occupied orbitals

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

 #  Atom  Element  Kind  Atomic population (alpha,beta) Net charge  Spin moment
       1     Rh       1         8.920876     8.920904    -0.841779    -0.000028
       2     Rh       1         9.484853     9.484850    -1.969703     0.000003
       3     Rh       1         6.183167     6.183108     4.633725     0.000059
       4     Rh       1         9.824594     9.824594    -2.649187    -0.000000
       5     Rh       1         8.350513     8.350555     0.298932    -0.000042
       6     Rh       1         9.493928     9.493930    -1.987858    -0.000002
       7     Rh       1         9.435628     9.435629    -1.871257    -0.000002
       8     Rh       1         9.200776     9.200772    -1.401548     0.000004
       9     Rh       1         9.057893     9.057892    -1.115785     0.000001
      10     Rh       1         8.728985     8.728957    -0.457943     0.000028
      11     Rh       1         8.631067     8.631084    -0.262151    -0.000018
      12     Rh       1         4.687718     4.687727     7.624555    -0.000009
 # Total charge and spin      101.999997   102.000003    -0.000000    -0.000005

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

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

  #Atom  Element  Kind  Ref Charge     Population       Spin moment  Net charge
      1       Rh     1      17.000    8.820   8.820           -0.000     -0.641
      2       Rh     1      17.000    9.514   9.514            0.000     -2.029
      3       Rh     1      17.000    6.289   6.288            0.000      4.423
      4       Rh     1      17.000    9.909   9.909           -0.000     -2.817
      5       Rh     1      17.000    8.275   8.275           -0.000      0.450
      6       Rh     1      17.000    9.504   9.504           -0.000     -2.009
      7       Rh     1      17.000    9.414   9.414           -0.000     -1.829
      8       Rh     1      17.000    9.144   9.144            0.000     -1.288
      9       Rh     1      17.000    8.993   8.993           -0.000     -0.985
     10       Rh     1      17.000    8.645   8.645            0.000     -0.291
     11       Rh     1      17.000    8.570   8.570           -0.000     -0.140
     12       Rh     1      17.000    4.922   4.922           -0.000      7.157

  Total Charge                                                            0.001
 !-----------------------------------------------------------------------------!

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -1318.452871383221463


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    26 x    18 x    26              7008768     100.0%      0.0%      0.0%
 flops    26 x    32 x    26             37380096     100.0%      0.0%      0.0%
 flops    26 x    26 x    18           1522362816     100.0%      0.0%      0.0%
 flops    26 x    26 x    32           8119268352     100.0%      0.0%      0.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         9.686020E+09     100.0%      0.0%      0.0%
 flops max/rank                    745.817280E+06     100.0%      0.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                             251376     100.0%      0.0%      0.0%
 number of processed stacks                 96496     100.0%      0.0%      0.0%
 average stack size                                     2.6       0.0       0.0
 marketing flops                    16.549605E+09
 -------------------------------------------------------------------------------
 # multiplications                            804
 max memory usage/rank             341.581824E+06
 # max total images/rank                        2
 # max 3D layers                                1
 # MPI messages exchanged                  540288
 MPI messages size (bytes):
  total size                         3.209746E+09
  min size                           0.000000E+00
  max size                          43.264000E+03
  average size                       5.940806E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              269920                        0
       128 < size <=     8192              123788                786449664
      8192 < size <=    32768              146468               2418450944
     32768 < size <=   131072                 112                  4845568
    131072 < size <=  4194304                   0                        0
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------

 *** WARNING in dbcsr/mm/dbcsr_mm.F:268 :: Using a non-square number of ***
 *** MPI ranks might lead to poor performance.                          ***
 *** Used ranks: 32                                                     ***
 *** Suggested: 36 64                                                   ***

 -------------------------------------------------------------------------------

 MEMORY| Estimated peak process memory [MiB]                                 326

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:          98880          cutoff [a.u.]          300.00
 count for grid        2:         128424          cutoff [a.u.]          100.00
 count for grid        3:          51688          cutoff [a.u.]           33.33
 count for grid        4:          28916          cutoff [a.u.]           11.11
 total gridlevel count  :         307908

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group              808
 MP_Bcast             1490                 159013.
 MP_Allreduce        15730                     52.
 MP_Sync              4409
 MP_Alltoall         39713                1904779.
 MP_ISendRecv       198648                  82166.
 MP_Wait            325602
 MP_comm_split         802
 MP_ISend            96408                 123246.
 MP_IRecv            96408                 122913.
 MP_Recv               280                  37440.
 MP_Memory           81888
 -------------------------------------------------------------------------------


 -------------------------------------------------------------------------------
 -                                                                             -
 -                           R E F E R E N C E S                               -
 -                                                                             -
 -------------------------------------------------------------------------------
 
 CP2K version 6.1, the CP2K developers group (2018).
 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


 Guidon, M; Hutter, J; VandeVondele, J. 
 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (11), 3010-3021 (2009). 
 Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using
 Gaussian Basis Sets.
 http://dx.doi.org/10.1021/ct900494g


 Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J. 
 JOURNAL OF CHEMICAL PHYSICS, 128 (21), 214104 (2008). 
 Ab initio molecular dynamics using hybrid density functionals.
 http://dx.doi.org/10.1063/1.2931945


 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     0.04     0.05 32663.16 32663.50
 qs_energies                          1  2.0     0.00     0.00 32662.37 32662.70
 scf_env_do_scf                       1  3.0     0.00     0.00 32660.18 32660.50
 scf_env_do_scf_inner_loop          400  4.0     0.04     0.08 32660.17 32660.50
 qs_ks_update_qs_env                400  5.0     0.01     0.01 32049.71 32050.10
 rebuild_ks_matrix                  400  6.0     0.00     0.00 32049.29 32049.67
 qs_ks_build_kohn_sham_matrix       400  7.0     0.12     0.14 32049.28 32049.67
 hfx_ks_matrix                      400  8.0     0.02     0.02 31036.69 31037.01
 integrate_four_center              400  9.0     2.55     3.45 31036.60 31036.92
 integrate_four_center_main         400 10.0     0.25     0.30 30449.52 30971.18
 integrate_four_center_bin        31600 11.0 30449.27 30970.90 30449.27 30970.90
 mp_sync                           4409 10.8   570.95  1104.99   570.95  1104.99
 pw_transfer                      14809  9.5     2.79     3.14   749.91   789.19
 fft_wrap_pw1pw2                  14009 10.5     0.57     0.76   743.89   784.33
 fft_wrap_pw1pw2_300               9203 11.6    46.20    67.24   701.33   735.14
 fft3d_ps                         14009 12.5   210.60   259.67   620.93   701.36
 -------------------------------------------------------------------------------

 The number of warnings for this run is : 4
 
 -------------------------------------------------------------------------------
  **** **** ******  **  PROGRAM ENDED AT                 2018-08-03 17:38:32.168
 ***** ** ***  *** **   PROGRAM RAN ON                               gold-node36
 **    ****   ******    PROGRAM RAN BY                                     kraus
 ***** **    ** ** **   PROGRAM PROCESS ID                                  9078
  **** **  *******  **  PROGRAM STOPPED IN /mnt/scratch/kraus/CP2K/PBE-600ev-60e
                                           v/PTW/PBE0-top/03
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