
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
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 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node026.cluster
Date:   Wed Mar 22 14:18:43 2023
Arch:   x86_64
Pid:    45933
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.27 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  426 bands from LCAO basis set

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Au        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Au             Pd          
                PAu            PAu                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:22:56  -172.693795
iter:   2 14:24:09  -162.381324  -1.32  -1.21
iter:   3 14:25:21  -170.097466  -1.49  -1.26
iter:   4 14:26:33  -161.791231  -1.28  -1.24
iter:   5 14:27:46  -148.923923  -0.64  -1.31
iter:   6 14:28:59  -141.522422  -1.61  -1.68
iter:   7 14:30:12  -136.705610  -1.94  -1.79
iter:   8 14:31:25  -135.194992  -2.18  -1.83
iter:   9 14:32:37  -135.656760  -2.36  -1.93
iter:  10 14:33:44  -134.123700  -2.35  -1.96
iter:  11 14:34:54  -133.906051  -3.05  -2.14
iter:  12 14:36:09  -133.760540  -2.95  -2.18
iter:  13 14:37:22  -133.748714c -3.00  -2.28
iter:  14 14:38:33  -133.590755c -3.16  -2.29
iter:  15 14:39:47  -134.174656  -3.08  -2.41
iter:  16 14:41:01  -133.520491  -3.46  -2.27
iter:  17 14:42:16  -133.500170  -4.02  -2.55
iter:  18 14:43:31  -133.487731c -3.81  -2.64
iter:  19 14:44:46  -133.487648c -3.99  -2.77
iter:  20 14:46:02  -133.477860c -4.05  -2.80
iter:  21 14:47:17  -133.480040c -4.58  -2.98
iter:  22 14:48:32  -133.483817c -4.25  -3.03
iter:  23 14:49:48  -133.477536c -4.85  -3.03
iter:  24 14:51:03  -133.472128c -5.23  -3.23
iter:  25 14:52:18  -133.471992c -5.40  -3.51
iter:  26 14:53:33  -133.470624c -5.37  -3.64
iter:  27 14:54:48  -133.471143c -6.22  -3.77
iter:  28 14:56:03  -133.470390c -6.31  -3.89
iter:  29 14:57:16  -133.470936c -6.45  -3.87
iter:  30 14:58:22  -133.470374c -6.46  -4.03c
iter:  31 14:59:25  -133.470422c -7.02  -4.16c
iter:  32 15:00:31  -133.470447c -7.25  -4.23c
iter:  33 15:01:36  -133.470763c -7.03  -4.27c
iter:  34 15:02:27  -133.470491c -7.53c -4.35c

Converged after 34 iterations.

Dipole moment: (-157.363667, -0.414267, -0.003805) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -215.224245
Potential:      +20.010656
External:        +0.000000
XC:             +66.448520
Entropy (-ST):   -2.575547
Local:           -3.417650
--------------------------
Free energy:   -134.758265
Extrapolated:  -133.470491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43300    1.44823
  0   350     -0.42134    1.40044
  0   351     -0.40734    1.34006
  0   352     -0.38056    1.21681

  1   349     -0.37863    1.20758
  1   350     -0.36763    1.15439
  1   351     -0.35578    1.09611
  1   352     -0.34202    1.02760


Fermi level: -0.33650

No gap

Forces in eV/Ang:
  0 Pd    0.12257    0.03167    0.31241
  1 Pd   -0.01793   -0.13155    0.31888
  2 Pd   -0.01586    0.00101    0.11938
  3 Pd    0.13671    0.01073   -0.09903
  4 Pd   -0.21359    0.04141   -0.30223
  5 Pd   -0.07240    0.19601   -0.29778
  6 Au   -0.18873    0.16833   -0.40159
  7 Pd   -0.26982    0.21550   -0.18847
  8 Pd    0.42550    0.01296   -0.04191
  9 Au    0.25409   -0.07426    0.06287
 10 Pd    0.01195    0.06340   -0.14581
 11 Pd    0.00095   -0.00901    0.06241
 12 Pd   -0.29007   -0.08427   -0.12633
 13 Pd    0.04280    0.07996   -0.25639
 14 Pd    0.08514   -0.17409   -0.01598
 15 Pd    0.10312    0.17309   -0.05665
 16 Au   -0.31092    0.08703   -0.27251
 17 Pd    0.09130    0.46050    0.03199
 18 Au    0.41994   -0.05819    0.60479
 19 Au    0.04309    0.12792    0.66029
 20 Pd    0.20398   -0.19216   -0.00917
 21 Pd   -0.10081    0.10400    0.01353
 22 Pd   -0.32563   -0.04928   -0.16564
 23 Au   -0.17469    0.21109    0.19380
 24 Pd    0.15627    0.01484    0.34466
 25 Pd    0.01662   -0.14056    0.33241
 26 Pd   -0.01932    0.01593   -0.16635
 27 Pd    0.01885   -0.13151   -0.09169
 28 Pd   -0.06054   -0.05601   -0.40054
 29 Pd    0.02052    0.07820   -0.42887
 30 Au   -0.28422    0.07128   -0.19208
 31 Pd    0.00907    0.08718   -0.24519
 32 Au    0.09589   -0.24626    0.07781
 33 Pd   -0.00076   -0.33264    0.07296
 34 Pd    0.16258    0.01130    0.08753
 35 Pd   -0.23705   -0.03204    0.18373
 36 Pd   -0.02905   -0.01313   -0.10196
 37 Au    0.13690    0.23974   -0.04600
 38 Pd    0.07965   -0.19337    0.09701
 39 Pd    0.09793   -0.10019    0.19213
 40 Pd   -0.15607    0.09809    0.32555
 41 Pd   -0.23679   -0.19180    0.05968
 42 Pd    0.00892    0.01385    0.33255
 43 Au    0.00823   -0.49554    0.65839
 44 Pd    0.05358   -0.00422   -0.22304
 45 Pd    0.18512   -0.19855   -0.20639
 46 Pd    0.01801    0.29273   -0.62742

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                  
                                                  
                                                  
                                                  
                                                  
                               Pd                 
                         Pd             Au        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Au            Pd           
                PAu            PAu                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd    PAu                   
        Au            Pd             Pd           
                PPd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.293143    0.003167   10.031241    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074279    2.185490   10.031888    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586521    4.030951   10.831325    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806592    1.833277   10.809484    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259527    3.668549   11.608551    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478460    1.485365   11.608995    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.954792    3.314800   12.418001    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151497    1.120872   12.439313    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.733064    2.932822   13.273355    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.920737    0.725456   13.283833    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384488    2.571426   14.082352    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588202    0.365540   14.103174    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047065    2.190218   14.903686    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285166    0.007996   14.890680    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801435    1.814795   15.734108    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598419    4.048158   15.730042    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.454608    1.474466   16.527842    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290016    3.710458   16.558292    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.220473    1.093504   17.434959    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.977974    3.310760   17.440509    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915725    0.713666   18.192949    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680432    2.941926   18.195219    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555543    0.361513   18.996689    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.365824    2.586194   19.032633    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886885    4.398774   10.034466    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668106    6.581879   10.033241    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176547    8.429732   10.802752    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385178    6.216344   10.810217    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865204    8.056097   11.598719    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078124    5.870874   11.595886    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.535615    7.702386   12.438952    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769758    5.505330   12.433641    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.290475    7.304191   13.285327    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485624    5.096908   13.284843    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.989923    6.963506   14.105686    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.154774    4.760527   14.115306    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663539    6.594622   14.906124    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.884948    4.421264   14.911720    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391257    6.210157   15.745407    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.188272    8.418121   15.754920    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.060465    5.872863   16.587648    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.847579    8.042519   16.561061    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769744    5.497998   17.407735    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564860    7.645704   17.440318    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491058    5.129750   18.171562    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.299398    7.308962   18.173227    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.975466    6.991649   18.950511    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:03:45  -142.578304  -1.37
iter:   2 15:04:42  -178.507196  -1.17  -1.78
iter:   3 15:05:41  -138.693291  -1.76  -1.44
iter:   4 15:06:54  -134.725704  -2.19  -1.98
iter:   5 15:08:07  -134.135504  -2.85  -2.28
iter:   6 15:09:21  -134.233845  -2.94  -2.44
iter:   7 15:10:35  -133.927637c -3.35  -2.37
iter:   8 15:11:48  -133.875914  -4.01  -2.64
iter:   9 15:13:01  -133.852406c -3.76  -2.74
iter:  10 15:14:14  -133.845307c -4.03  -2.88
iter:  11 15:15:28  -133.842799c -4.74  -3.01
iter:  12 15:16:35  -133.839023c -4.68  -3.06
iter:  13 15:17:57  -133.838357c -4.61  -3.20
iter:  14 15:20:02  -133.839092c -4.97  -3.38
iter:  15 15:21:13  -133.838712c -5.34  -3.48
iter:  16 15:22:42  -133.842248c -5.42  -3.43
iter:  17 15:24:11  -133.837919c -5.49  -3.40
iter:  18 15:25:21  -133.837949c -5.56  -3.65
iter:  19 15:26:53  -133.837629c -5.83  -3.81
iter:  20 15:28:10  -133.837655c -6.21  -3.92
iter:  21 15:29:19  -133.837140c -6.35  -3.96
iter:  22 15:30:35  -133.837712c -6.60  -3.99
iter:  23 15:31:53  -133.837201c -6.77  -4.01c
iter:  24 15:33:07  -133.837281c -6.79  -4.16c
iter:  25 15:34:14  -133.837228c -7.06  -4.26c
iter:  26 15:35:29  -133.837273c -7.15  -4.36c
iter:  27 15:36:42  -133.837142c -7.07  -4.43c
iter:  28 15:37:57  -133.837438c -7.35  -4.42c
iter:  29 15:39:14  -133.837232c -7.52c -4.43c

Converged after 29 iterations.

Dipole moment: (-164.091109, -2.153742, -0.008670) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -226.230480
Potential:      +29.696895
External:        +0.000000
XC:             +67.340920
Entropy (-ST):   -2.562656
Local:           -3.363239
--------------------------
Free energy:   -135.118560
Extrapolated:  -133.837232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43891    1.43604
  0   350     -0.42702    1.38666
  0   351     -0.41744    1.34519
  0   352     -0.38471    1.19386

  1   349     -0.38453    1.19296
  1   350     -0.37310    1.13741
  1   351     -0.36119    1.07854
  1   352     -0.35266    1.03607


Fermi level: -0.34545

No gap

Forces in eV/Ang:
  0 Pd    0.07441   -0.01229    0.13325
  1 Pd   -0.00376   -0.10691    0.07357
  2 Pd    0.00719    0.00069   -0.00917
  3 Pd    0.06915   -0.02738   -0.02978
  4 Pd   -0.12261    0.09637   -0.23073
  5 Pd   -0.08575    0.06093   -0.24095
  6 Au   -0.02661    0.04802    0.16183
  7 Pd   -0.03446   -0.00214    0.00441
  8 Pd   -0.00658   -0.01424    0.00346
  9 Au   -0.03932    0.05672   -0.07799
 10 Pd    0.04145   -0.01560   -0.03893
 11 Pd    0.05066   -0.07523   -0.08027
 12 Pd   -0.00642    0.03593    0.04298
 13 Pd    0.01454   -0.03125    0.11078
 14 Pd   -0.18391    0.11015   -0.01721
 15 Pd   -0.02205    0.06986    0.00364
 16 Au    0.26339   -0.08150    0.07828
 17 Pd    0.12094   -0.05921    0.16153
 18 Au   -0.11172    0.02716    0.27264
 19 Au    0.01592    0.07899    0.24564
 20 Pd    0.11188    0.02214    0.03795
 21 Pd   -0.02552    0.07369    0.01240
 22 Pd   -0.12023    0.05741   -0.15291
 23 Au   -0.15688    0.05975   -0.06424
 24 Pd    0.13718    0.00496    0.05753
 25 Pd    0.04275   -0.09932    0.06636
 26 Pd   -0.00780    0.00550   -0.00457
 27 Pd    0.00968   -0.04859    0.00189
 28 Pd   -0.11423    0.03586   -0.27761
 29 Pd   -0.05909    0.10199   -0.24197
 30 Au   -0.00532    0.02527    0.04801
 31 Pd   -0.04114    0.00613    0.02379
 32 Au   -0.01592   -0.02150   -0.06265
 33 Pd   -0.00939    0.03287   -0.01890
 34 Pd    0.03066   -0.04466   -0.04704
 35 Pd    0.07524   -0.04523   -0.00367
 36 Pd    0.11581    0.09607    0.02309
 37 Au   -0.07866   -0.12203    0.03443
 38 Pd   -0.07165    0.10331   -0.03921
 39 Pd   -0.05620    0.00316   -0.02510
 40 Pd    0.02592   -0.14607    0.08908
 41 Pd    0.11145   -0.12169   -0.11255
 42 Pd   -0.03030   -0.06838    0.17706
 43 Au   -0.00122    0.07763    0.24585
 44 Pd    0.05343   -0.11940   -0.02269
 45 Pd    0.04750   -0.15347   -0.02403
 46 Pd    0.01589    0.12044   -0.23914

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                  
                                                  
                                                  
                                                  
                                                  
                               Pd                 
                         Pd             Au        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Au             Pd          
                PAu            PAu                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd    PAu                   
        Au            Pd             Pd           
                PPd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.305176    0.002494   10.055143    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.073373    2.169328   10.048792    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586982    4.031059   10.833247    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818352    1.830262   10.803402    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.239404    3.681163   11.573208    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466335    1.497640   11.572538    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.946820    3.324826   12.427254    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140530    1.126071   12.435071    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.743048    2.931441   13.272709    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.922452    0.730383   13.276065    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389765    2.571159   14.073989    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594305    0.356283   14.095121    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.038949    2.192396   14.905646    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287994    0.006271   14.897483    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781519    1.823606   15.731638    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598384    4.060925   15.729044    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.478345    1.466888   16.530337    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306843    3.715011   16.578488    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.217698    1.095290   17.482992    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.980975    3.323479   17.486708    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.934317    0.711458   18.197271    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674817    2.953403   18.197050    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.532869    0.367155   18.974143    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.342573    2.598711   19.029830    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.907305    4.399745   10.050098    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673658    6.566400   10.049622    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175122    8.430795   10.797992    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386817    6.207182   10.808122    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849962    8.058983   11.555261    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071551    5.885094   11.555988    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.527780    7.707223   12.439851    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765050    5.508273   12.430288    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.290992    7.295375   13.279778    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484478    5.092430   13.284422    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.997720    6.958432   14.102256    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.157801    4.754287   14.119518    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676703    6.605819   14.906314    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.878973    4.412689   14.914688    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384675    6.217660   15.743158    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.184007    8.415963   15.756772    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.059624    5.857816   16.606582    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.854958    8.023058   16.549065    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766334    5.490142   17.437405    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564922    7.642473   17.486494    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498827    5.115314   18.163191    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.309787    7.285516   18.165118    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.977829    7.013515   18.905925    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:41:04  -136.233170  -1.83
iter:   2 15:42:08  -137.438409  -2.02  -2.06
iter:   3 15:43:12  -136.612511  -2.35  -2.06
iter:   4 15:44:14  -134.048766  -3.04  -2.06
iter:   5 15:45:14  -133.998592  -3.69  -2.75
iter:   6 15:46:21  -133.977133c -3.90  -2.83
iter:   7 15:47:44  -133.977434c -4.21  -2.94
iter:   8 15:49:07  -133.966240c -4.36  -3.03
iter:   9 15:50:34  -133.964002c -4.61  -3.15
iter:  10 15:51:56  -133.962918c -4.94  -3.28
iter:  11 15:53:18  -133.978943c -4.87  -3.37
iter:  12 15:54:39  -133.962144c -5.05  -3.14
iter:  13 15:56:01  -133.962260c -5.41  -3.56
iter:  14 15:57:24  -133.962139c -5.79  -3.71
iter:  15 15:59:22  -133.962148c -6.00  -3.81
iter:  16 16:00:50  -133.961913c -5.84  -3.90
iter:  17 16:02:13  -133.961826c -6.12  -3.97
iter:  18 16:03:36  -133.961708c -6.53  -4.11c
iter:  19 16:05:00  -133.961892c -6.88  -4.19c
iter:  20 16:06:22  -133.961548c -6.90  -4.18c
iter:  21 16:07:39  -133.961698c -6.84  -4.24c
iter:  22 16:08:56  -133.961682c -7.11  -4.48c
iter:  23 16:10:08  -133.961719c -7.32  -4.55c
iter:  24 16:11:13  -133.961720c -7.47c -4.65c

Converged after 24 iterations.

Dipole moment: (-164.631077, -2.233810, -0.012686) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -228.771579
Potential:      +31.669035
External:        +0.000000
XC:             +67.796901
Entropy (-ST):   -2.541856
Local:           -3.385149
--------------------------
Free energy:   -135.232648
Extrapolated:  -133.961720

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44501    1.42269
  0   350     -0.43586    1.38440
  0   351     -0.42563    1.33994
  0   352     -0.39099    1.17889

  1   349     -0.39187    1.18318
  1   350     -0.37901    1.12037
  1   351     -0.36991    1.07530
  1   352     -0.36345    1.04310


Fermi level: -0.35482

No gap

Forces in eV/Ang:
  0 Pd    0.01502   -0.05455    0.00320
  1 Pd    0.04559   -0.01103    0.02113
  2 Pd   -0.00673    0.00124   -0.05069
  3 Pd   -0.03707    0.01649   -0.01897
  4 Pd    0.02907    0.02154   -0.10287
  5 Pd   -0.01556   -0.03235   -0.11916
  6 Au   -0.04513    0.02362    0.07292
  7 Pd    0.00222   -0.00254    0.12072
  8 Pd   -0.07552   -0.02634    0.03500
  9 Au   -0.05419   -0.00106   -0.04008
 10 Pd    0.00030   -0.01251   -0.00345
 11 Pd   -0.02144    0.03284   -0.05643
 12 Pd    0.00815   -0.02150    0.14994
 13 Pd    0.05009   -0.01235    0.12774
 14 Pd   -0.00092    0.03649    0.03370
 15 Pd   -0.01154   -0.06132    0.00717
 16 Au    0.05919   -0.00824   -0.04130
 17 Pd    0.05954   -0.11555    0.05635
 18 Au    0.01249   -0.00718    0.14006
 19 Au   -0.04584   -0.04163    0.14092
 20 Pd   -0.07164    0.11307   -0.05229
 21 Pd    0.00801    0.00452   -0.03283
 22 Pd   -0.00156    0.09580   -0.04996
 23 Au   -0.10099    0.00208    0.01940
 24 Pd    0.04879   -0.05429   -0.01213
 25 Pd    0.05975   -0.02897   -0.03632
 26 Pd   -0.00485    0.00185    0.00587
 27 Pd   -0.01852    0.02662   -0.01180
 28 Pd   -0.02875    0.02538   -0.13992
 29 Pd   -0.02636    0.00846   -0.11633
 30 Au    0.00351    0.03043    0.05781
 31 Pd   -0.05113    0.01744    0.14803
 32 Au    0.01073    0.03689   -0.04239
 33 Pd    0.00506    0.08176   -0.01084
 34 Pd   -0.03795   -0.03232   -0.09390
 35 Pd    0.02596    0.02353   -0.05155
 36 Pd    0.03438   -0.01451    0.08642
 37 Au   -0.00059   -0.02148    0.10742
 38 Pd   -0.02278    0.06096   -0.03443
 39 Pd   -0.03483    0.03464   -0.02910
 40 Pd    0.03362   -0.13008   -0.10175
 41 Pd    0.13822    0.03592   -0.23851
 42 Pd    0.04978   -0.02842    0.03140
 43 Au    0.02166    0.04493    0.12263
 44 Pd    0.01613   -0.01277    0.01604
 45 Pd   -0.03096   -0.05015    0.01986
 46 Pd    0.00649    0.00741    0.02737

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                  
                                                  
                                                  
                                                  
                                                  
                               Pd                 
                         Pd             Au        
                   PAu            Pd              
             Pd             Pd     Pd             
              Pd      Pd     Au                   
        Pd             Au             Pd          
                PAu            PAu                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd    PAu                   
        Au            Pd              Pd          
                PPd    Pd       Pd                
           Pd                                     
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.312798   -0.004852   10.067443    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079113    2.160739   10.061243    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586027    4.031279   10.828358    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818896    1.831625   10.797548    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.233997    3.688916   11.543437    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459203    1.499711   11.540204    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.935663    3.333487   12.435661    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133893    1.130053   12.447966    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.741132    2.927507   13.276798    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.918610    0.731038   13.268658    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391748    2.570102   14.068933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593454    0.357528   14.085364    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.033859    2.189186   14.925406    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296346    0.004935   14.914305    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775608    1.829558   15.735234    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598011    4.058913   15.729017    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.490883    1.464203   16.522282    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321843    3.706160   16.593496    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.223448    1.094223   17.525789    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976214    3.323620   17.529655    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933242    0.723953   18.191455    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672805    2.959173   18.193327    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.521056    0.381651   18.957626    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.318698    2.605770   19.033838    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.922826    4.392797   10.057853    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683954    6.555473   10.054166    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173741    8.431602   10.795201    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385057    6.206152   10.804699    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.840096    8.062787   11.516467    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065933    5.892036   11.521313    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.522217    7.713898   12.445818    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756529    5.512705   12.446565    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.293780    7.294513   13.272986    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484773    5.098184   13.283656    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.997097    6.952397   14.089229    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159587    4.755011   14.116056    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.685570    6.607491   14.917037    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.878478    4.409658   14.929906    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380246    6.226297   15.738814    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178930    8.418796   15.755687    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.062102    5.835983   16.602930    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.873648    8.019076   16.512926    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772112    5.483724   17.455785    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.568016    7.641661   17.526899    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.504328    5.108585   18.159892    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.311275    7.268275   18.162630    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.979741    7.025465   18.887029    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:12:45  -134.861096  -2.07
iter:   2 16:13:48  -135.032860  -2.44  -2.26
iter:   3 16:14:52  -135.229216  -2.80  -2.29
iter:   4 16:15:56  -134.052728  -3.37  -2.22
iter:   5 16:16:55  -134.044513  -4.11  -2.95
iter:   6 16:17:59  -134.034036c -4.13  -2.99
iter:   7 16:19:03  -134.031593c -4.50  -3.12
iter:   8 16:20:07  -134.028607c -4.75  -3.22
iter:   9 16:21:11  -134.026913c -4.93  -3.33
iter:  10 16:22:15  -134.036646c -4.94  -3.48
iter:  11 16:23:13  -134.026437c -5.27  -3.29
iter:  12 16:24:31  -134.026308c -5.75  -3.67
iter:  13 16:25:46  -134.026272c -5.88  -3.77
iter:  14 16:27:01  -134.026257c -5.80  -3.91
iter:  15 16:28:16  -134.026325c -6.32  -4.09c
iter:  16 16:29:31  -134.026028c -6.51  -4.14c
iter:  17 16:30:47  -134.026414c -6.75  -4.13c
iter:  18 16:32:04  -134.026194c -6.89  -4.15c
iter:  19 16:33:20  -134.026163c -6.86  -4.29c
iter:  20 16:34:36  -134.026168c -7.20  -4.37c
iter:  21 16:35:52  -134.026189c -7.19  -4.44c
iter:  22 16:37:08  -134.026212c -7.30  -4.58c
iter:  23 16:38:25  -134.026458c -7.32  -4.71c
iter:  24 16:39:44  -134.026213c -7.65c -4.49c

Converged after 24 iterations.

Dipole moment: (-163.388557, -1.582586, -0.013982) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -231.901079
Potential:      +34.188790
External:        +0.000000
XC:             +68.327184
Entropy (-ST):   -2.525709
Local:           -3.378252
--------------------------
Free energy:   -135.289067
Extrapolated:  -134.026213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45258    1.41102
  0   350     -0.44666    1.38613
  0   351     -0.43368    1.32955
  0   352     -0.40020    1.17316

  1   349     -0.40305    1.18694
  1   350     -0.38881    1.11742
  1   351     -0.37830    1.06535
  1   352     -0.37454    1.04661


Fermi level: -0.36521

No gap

Forces in eV/Ang:
  0 Pd   -0.00451   -0.03868   -0.03788
  1 Pd    0.03354    0.01610   -0.00319
  2 Pd   -0.00794    0.00078    0.00081
  3 Pd   -0.06267    0.02990    0.00701
  4 Pd    0.04703   -0.03128   -0.00825
  5 Pd    0.02449   -0.03712   -0.02279
  6 Au   -0.01474    0.00428    0.06332
  7 Pd    0.00460    0.00612    0.09397
  8 Pd   -0.06592    0.01229   -0.01119
  9 Au   -0.03185    0.00896    0.00225
 10 Pd   -0.01313    0.02601   -0.02659
 11 Pd   -0.02036    0.04166   -0.08618
 12 Pd    0.03940    0.01056    0.11558
 13 Pd    0.00342   -0.01798    0.08798
 14 Pd    0.02829   -0.01169    0.01502
 15 Pd    0.04485   -0.05660   -0.00723
 16 Au    0.02596    0.00849   -0.02085
 17 Pd   -0.03292   -0.07848   -0.00432
 18 Au   -0.04980   -0.03711    0.07931
 19 Au   -0.03130   -0.00299    0.07285
 20 Pd   -0.03712    0.00665   -0.06118
 21 Pd    0.00613   -0.01761   -0.02906
 22 Pd    0.00752    0.05500   -0.03762
 23 Au   -0.02731   -0.03850    0.04309
 24 Pd    0.00139   -0.03661   -0.00998
 25 Pd    0.02782    0.00110   -0.02017
 26 Pd   -0.01155    0.00405   -0.00698
 27 Pd   -0.02831    0.04453   -0.01015
 28 Pd    0.04005   -0.00451   -0.04499
 29 Pd    0.01452   -0.03615   -0.04691
 30 Au   -0.01444    0.00991    0.05067
 31 Pd   -0.00948    0.00904    0.06679
 32 Au   -0.00618    0.04259   -0.02742
 33 Pd   -0.00712    0.03054   -0.02107
 34 Pd   -0.04451   -0.00504   -0.09143
 35 Pd   -0.02078    0.00598   -0.04648
 36 Pd    0.00952   -0.03263    0.05960
 37 Au   -0.00134   -0.01764    0.09346
 38 Pd    0.02555   -0.03053    0.00777
 39 Pd    0.03763   -0.01260    0.00939
 40 Pd    0.04225    0.02312   -0.08772
 41 Pd    0.01234    0.03732   -0.05240
 42 Pd    0.02423    0.03101   -0.01706
 43 Au    0.00214    0.04641    0.03843
 44 Pd    0.01412    0.03236    0.01075
 45 Pd    0.01294   -0.01262    0.01207
 46 Pd    0.01152    0.01457   -0.01523

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                  
                                                  
                                                  
                                                  
                                                  
                               Pd                 
                         Pd             Au        
                   Au             Pd              
             Pd             Pd     Pd             
              Pd      Pd     Au                   
        Pd             Au             Pd          
                PAu            PAu                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd    PAu                   
        Au            Pd              Pd          
                PPd    Pd       Pd                
           Pd                                     
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.316661   -0.012785   10.070187    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085599    2.157629   10.068092    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584591    4.031481   10.827678    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812029    1.836019   10.795589    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.235552    3.688700   11.526878    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458581    1.497342   11.520563    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.928336    3.338782   12.447811    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.130066    1.133606   12.464506    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.733630    2.927976   13.276133    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.913771    0.733115   13.265747    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391260    2.573788   14.061735    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591147    0.362589   14.068603    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.036038    2.189886   14.948356    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299915    0.001839   14.932665    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775158    1.830469   15.738095    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604847    4.052451   15.727612    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.501278    1.463728   16.516373    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324357    3.693979   16.600604    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.218596    1.088514   17.559661    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.970757    3.325601   17.562490    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.930953    0.727744   18.181307    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671929    2.960399   18.188239    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.514111    0.394865   18.943085    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.303355    2.604767   19.041554    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.931338    4.385498   10.062172    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692070    6.549523   10.056100    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.171337    8.432657   10.792090    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380651    6.210610   10.801571    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.840511    8.063540   11.490203    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065435    5.891219   11.496469    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.516339    7.718330   12.454674    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751871    5.516089   12.460057    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.294061    7.298447   13.266256    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483623    5.102731   13.280457    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.992027    6.949086   14.071518    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.156812    4.755034   14.109345    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.691610    6.604876   14.928791    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.877599    4.405506   14.948623    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381913    6.224953   15.738605    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182613    8.417136   15.757619    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.068505    5.830824   16.592791    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881505    8.019785   16.492676    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776915    5.485211   17.464395    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.569289    7.646312   17.553866    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.509442    5.109089   18.158519    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.315821    7.256983   18.161786    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.982443    7.035499   18.870254    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:41:21  -134.372074  -2.36
iter:   2 16:42:24  -134.344395  -2.80  -2.48
iter:   3 16:43:22  -134.211979c -3.42  -2.61
iter:   4 16:44:26  -134.096146c -3.83  -2.60
iter:   5 16:45:30  -134.061854c -4.43  -2.90
iter:   6 16:46:48  -134.056778c -4.55  -3.19
iter:   7 16:48:08  -134.055446c -4.82  -3.33
iter:   8 16:49:28  -134.054847c -5.07  -3.44
iter:   9 16:50:50  -134.054430c -5.15  -3.55
iter:  10 16:52:10  -134.054401c -5.44  -3.76
iter:  11 16:53:25  -134.054049c -5.88  -3.90
iter:  12 16:54:35  -134.055221c -6.03  -3.90
iter:  13 16:55:46  -134.054103c -6.12  -3.86
iter:  14 16:56:55  -134.054201c -6.29  -4.14c
iter:  15 16:58:05  -134.054210c -6.61  -4.29c
iter:  16 16:59:14  -134.054156c -6.91  -4.32c
iter:  17 17:00:24  -134.054143c -7.14  -4.41c
iter:  18 17:01:34  -134.054013c -7.13  -4.50c
iter:  19 17:02:44  -134.054235c -7.49c -4.52c

Converged after 19 iterations.

Dipole moment: (-162.482451, -0.898122, -0.012740) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.335586
Potential:      +35.301834
External:        +0.000000
XC:             +68.610704
Entropy (-ST):   -2.517171
Local:           -3.372601
--------------------------
Free energy:   -135.312821
Extrapolated:  -134.054235

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45860    1.40685
  0   350     -0.45303    1.38334
  0   351     -0.43974    1.32525
  0   352     -0.40735    1.17380

  1   349     -0.41138    1.19326
  1   350     -0.39713    1.12385
  1   351     -0.38452    1.06132
  1   352     -0.38016    1.03962


Fermi level: -0.37224

No gap

Forces in eV/Ang:
  0 Pd   -0.01063   -0.00399   -0.01480
  1 Pd    0.00363    0.02030    0.00670
  2 Pd    0.00750   -0.00453    0.02348
  3 Pd   -0.03254    0.00432    0.03102
  4 Pd    0.02856   -0.02515    0.02271
  5 Pd    0.02355   -0.01721    0.01684
  6 Au    0.00885   -0.00430    0.03105
  7 Pd    0.00876   -0.00900    0.02436
  8 Pd   -0.03440    0.02971   -0.02426
  9 Au   -0.01419    0.00378    0.00793
 10 Pd   -0.01127    0.00941   -0.02196
 11 Pd   -0.01487    0.02964   -0.02810
 12 Pd    0.01807   -0.00237    0.06694
 13 Pd   -0.00032   -0.01519    0.02325
 14 Pd    0.04807   -0.01992   -0.00629
 15 Pd    0.02538   -0.02368   -0.01365
 16 Au   -0.02687    0.00072   -0.03251
 17 Pd   -0.02571   -0.01103   -0.02129
 18 Au   -0.02309   -0.02907    0.02981
 19 Au   -0.03277    0.01583    0.01859
 20 Pd   -0.03090   -0.01485   -0.03645
 21 Pd    0.00044    0.00283   -0.03965
 22 Pd    0.00252    0.01485   -0.00751
 23 Au    0.00380   -0.02318    0.04170
 24 Pd   -0.02642   -0.00770    0.00519
 25 Pd   -0.00351    0.01163   -0.00089
 26 Pd    0.00097    0.00036    0.00180
 27 Pd   -0.00576    0.01620    0.01064
 28 Pd    0.02859   -0.00642    0.00539
 29 Pd    0.01539   -0.03215   -0.00383
 30 Au    0.01613   -0.00700    0.01421
 31 Pd    0.00850   -0.01072   -0.00204
 32 Au   -0.02522    0.01970   -0.00489
 33 Pd   -0.00709    0.01011   -0.02555
 34 Pd   -0.00909    0.00362   -0.05127
 35 Pd   -0.02744    0.00664   -0.01849
 36 Pd   -0.01737   -0.02045    0.02150
 37 Au    0.01171    0.00712    0.03638
 38 Pd    0.03513   -0.04022    0.00994
 39 Pd    0.01430   -0.01664   -0.00433
 40 Pd    0.00720    0.03615   -0.06551
 41 Pd   -0.00395    0.03945   -0.01067
 42 Pd    0.02424    0.02886   -0.03505
 43 Au   -0.00147    0.00496   -0.01467
 44 Pd    0.00170    0.02134    0.00056
 45 Pd    0.01490    0.00621    0.00136
 46 Pd    0.01763    0.00017   -0.00204

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                  
                                                  
                                                  
                                                  
                                                  
                               Pd                 
                         Pd             Au        
                   Au             Pd              
             Pd             Pd     Pd             
              Pd      Pd     Au                   
        Pd             Au             Pd          
                PAu            PAu                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd    PAu                   
        Au            Pd              Pd          
                PPd    Pd       Pd                
           Pd                                     
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.316557   -0.015077   10.069754    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087432    2.158935   10.070893    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585360    4.030923   10.830303    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806853    1.837229   10.799026    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238867    3.686181   11.524699    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460862    1.494934   11.516911    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.927744    3.339644   12.455489    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.130293    1.133016   12.471283    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727368    2.931727   13.273056    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.910499    0.734333   13.265495    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389984    2.575453   14.057284    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588998    0.367057   14.061174    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.038714    2.189751   14.962374    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300939   -0.000979   14.940388    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780196    1.828966   15.737835    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609126    4.048361   15.725621    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.501603    1.463125   16.511244    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.322682    3.689420   16.600508    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.214162    1.083836   17.572328    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.965291    3.328345   17.573321    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926808    0.727304   18.174689    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671685    2.961581   18.181973    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.512330    0.400085   18.938203    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.299441    2.602033   19.048112    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.930593    4.382934   10.064010    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693667    6.549133   10.056622    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170980    8.432933   10.791782    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379114    6.213289   10.802384    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843331    8.063234   11.483499    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066793    5.887624   11.489186    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.517437    7.718542   12.458707    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751581    5.515405   12.463141    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.290734    7.301741   13.263778    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482461    5.105544   13.276336    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.989996    6.948475   14.060810    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153355    4.755761   14.105452    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.691347    6.602309   14.934328    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.878495    4.404828   14.957527    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386212    6.220500   15.739392    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.184482    8.414892   15.757019    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.070879    5.832827   16.582414    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883997    8.024485   16.485421    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781080    5.488602   17.462735    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.569453    7.648445   17.559174    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.511018    5.111056   18.158249    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.318723    7.254439   18.161732    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.985404    7.038169   18.865529    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:04:19  -134.149738  -3.06
iter:   2 17:05:22  -136.166804  -2.93  -2.73
iter:   3 17:06:26  -134.082772  -3.32  -2.10
iter:   4 17:07:24  -134.063685  -4.26  -3.11
iter:   5 17:08:28  -134.061930c -4.92  -3.46
iter:   6 17:09:33  -134.061462c -5.22  -3.57
iter:   7 17:10:37  -134.061195c -5.42  -3.70
iter:   8 17:11:44  -134.060911c -5.74  -3.85
iter:   9 17:12:59  -134.062135c -6.01  -3.89
iter:  10 17:14:14  -134.061079c -6.15  -3.86
iter:  11 17:15:29  -134.060965c -6.44  -4.15c
iter:  12 17:16:44  -134.061092c -6.52  -4.14c
iter:  13 17:17:47  -134.061030c -6.91  -4.36c
iter:  14 17:18:45  -134.061017c -7.08  -4.47c
iter:  15 17:19:49  -134.061129c -7.05  -4.62c
iter:  16 17:20:53  -134.060975c -7.54c -4.59c

Converged after 16 iterations.

Dipole moment: (-162.130529, -0.599801, -0.014395) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.598617
Potential:      +35.519622
External:        +0.000000
XC:             +68.648982
Entropy (-ST):   -2.517167
Local:           -3.372378
--------------------------
Free energy:   -135.319558
Extrapolated:  -134.060975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46052    1.40593
  0   350     -0.45446    1.38032
  0   351     -0.44193    1.32549
  0   352     -0.40927    1.17274

  1   349     -0.41398    1.19549
  1   350     -0.39982    1.12657
  1   351     -0.38672    1.06163
  1   352     -0.38014    1.02881


Fermi level: -0.37437

No gap

Forces in eV/Ang:
  0 Pd   -0.00466    0.00801   -0.00398
  1 Pd   -0.00630    0.01243    0.01286
  2 Pd    0.00640   -0.00696    0.00364
  3 Pd   -0.00213   -0.00257    0.01662
  4 Pd    0.01083   -0.01037    0.01633
  5 Pd    0.00683   -0.00260    0.01476
  6 Au   -0.00294   -0.00460    0.02292
  7 Pd    0.00527    0.00526    0.00928
  8 Pd   -0.00286    0.01682   -0.00249
  9 Au   -0.00262   -0.00464    0.02199
 10 Pd   -0.00141   -0.00101   -0.00911
 11 Pd   -0.00182    0.00733   -0.01605
 12 Pd    0.00053   -0.00620    0.04007
 13 Pd   -0.00239   -0.00755    0.01188
 14 Pd    0.01211   -0.00349   -0.01265
 15 Pd    0.01757    0.00182   -0.02060
 16 Au   -0.00557    0.00711   -0.00518
 17 Pd   -0.01629   -0.00161    0.00223
 18 Au   -0.01558   -0.00474    0.01128
 19 Au   -0.01940    0.01648    0.00438
 20 Pd   -0.01027   -0.00717   -0.01682
 21 Pd   -0.00285    0.00698   -0.02585
 22 Pd   -0.00624    0.00745   -0.00321
 23 Au    0.00185   -0.00383    0.01769
 24 Pd   -0.01729   -0.00201    0.00589
 25 Pd   -0.00857    0.00382    0.00314
 26 Pd    0.00558   -0.00628   -0.00602
 27 Pd    0.00871   -0.00643   -0.00353
 28 Pd    0.01286   -0.00468    0.00941
 29 Pd    0.00208   -0.01018    0.00346
 30 Au   -0.00612   -0.00566    0.00796
 31 Pd    0.00828   -0.00194   -0.00877
 32 Au   -0.00056   -0.00464    0.01384
 33 Pd   -0.00461   -0.00472    0.00407
 34 Pd    0.00478    0.00360   -0.02297
 35 Pd   -0.01111   -0.00277   -0.00570
 36 Pd   -0.00434   -0.00202   -0.00396
 37 Au    0.00480    0.00436    0.00441
 38 Pd    0.00742   -0.02065    0.00319
 39 Pd    0.00102   -0.00766   -0.00599
 40 Pd    0.00475    0.03063   -0.02260
 41 Pd   -0.01432    0.01104   -0.00299
 42 Pd    0.00386    0.01551   -0.01884
 43 Au    0.00338   -0.00792   -0.02347
 44 Pd    0.00787   -0.00427    0.00671
 45 Pd    0.01477   -0.00171   -0.00008
 46 Pd    0.01472   -0.00401   -0.01596

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    24.617    24.617   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    120.247   120.247   1.1% |
Hamiltonian:                                19.965     0.086   0.0% |
 Atomic:                                     5.043     4.365   0.0% |
  XC Correction:                             0.678     0.678   0.0% |
 Calculate atomic Hamiltonians:             10.187    10.187   0.1% |
 Communicate:                                0.031     0.031   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.043     0.043   0.0% |
 XC 3D grid:                                 4.572     4.572   0.0% |
LCAO initialization:                       138.657     0.328   0.0% |
 LCAO eigensolver:                           6.322     0.003   0.0% |
  Calculate projections:                     0.056     0.056   0.0% |
  DenseAtomicCorrection:                     0.048     0.048   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.493     0.493   0.0% |
  Potential matrix:                          5.652     5.652   0.1% |
  Sum over cells:                            0.058     0.058   0.0% |
 LCAO to grid:                             130.705   130.705   1.2% |
 Set positions (LCAO WFS):                   1.303     0.276   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.725     0.725   0.0% |
  ST tci:                                    0.239     0.239   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                1.088     1.088   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                               10594.464   563.208   5.1% |-|
 Davidson:                                8587.403  1573.838  14.4% |-----|
  Apply H:                                 891.808   876.833   8.0% |--|
   HMM T:                                   14.975    14.975   0.1% |
  Subspace diag:                          1520.907     0.038   0.0% |
   calc_h_matrix:                         1145.384   249.294   2.3% ||
    Apply H:                               896.090   880.482   8.0% |--|
     HMM T:                                 15.608    15.608   0.1% |
   diagonalize:                             29.562    29.562   0.3% |
   rotate_psi:                             345.923   345.923   3.2% ||
  calc. matrices:                         3223.984  1488.648  13.6% |----|
   Apply H:                               1735.336  1705.470  15.6% |-----|
    HMM T:                                  29.866    29.866   0.3% |
  diagonalize:                             809.330   809.330   7.4% |--|
  rotate_psi:                              567.536   567.536   5.2% |-|
 Density:                                  915.771     0.008   0.0% |
  Atomic density matrices:                   3.083     3.083   0.0% |
  Mix:                                     356.989   356.989   3.3% ||
  Multipole moments:                         0.159     0.159   0.0% |
  Pseudo density:                          555.532   555.524   5.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              504.745     2.515   0.0% |
  Atomic:                                   55.757    33.538   0.3% |
   XC Correction:                           22.220    22.220   0.2% |
  Calculate atomic Hamiltonians:           300.688   300.688   2.7% ||
  Communicate:                               1.518     1.518   0.0% |
  Poisson:                                   1.243     1.243   0.0% |
  XC 3D grid:                              143.022   143.022   1.3% ||
 Orthonormalize:                            23.337     0.002   0.0% |
  calc_s_matrix:                             4.202     4.202   0.0% |
  inverse-cholesky:                          0.384     0.384   0.0% |
  projections:                              12.878    12.878   0.1% |
  rotate_psi_s:                              5.870     5.870   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      47.976    47.976   0.4% |
-------------------------------------------------------------------
Total:                                             10947.045 100.0%

Memory usage: 1.30 GiB
Date: Wed Mar 22 17:21:10 2023
