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

User:   lacmarco@node026.cluster
Date:   Fri Mar 24 04:07:11 2023
Arch:   x86_64
Pid:    55981
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: -10381091.531122

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: 224.77 MiB
  Calculator: 693.77 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: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 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: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Au             Pd              
             Au     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Au             Pd             Pd          
                PPd            APd                
          Pd             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Au          
                PPd    Au       Au                
          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 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 Pd     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 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     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 Pd     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 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     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 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    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 Pd    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 Pd     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 Au     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 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     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 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     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     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 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 04:10:36  -178.796000
iter:   2 04:11:47  -167.202239  -1.30  -1.20
iter:   3 04:12:57  -173.707216  -1.46  -1.27
iter:   4 04:14:08  -172.103392  -1.11  -1.25
iter:   5 04:15:20  -156.266804  -0.65  -1.31
iter:   6 04:16:31  -146.652586  -1.70  -1.68
iter:   7 04:17:44  -140.292301  -1.81  -1.77
iter:   8 04:18:53  -139.115887  -2.31  -1.83
iter:   9 04:19:58  -139.165573  -2.11  -1.92
iter:  10 04:21:08  -138.634266  -2.67  -2.04
iter:  11 04:22:18  -138.229586  -3.02  -2.09
iter:  12 04:23:29  -138.052989  -3.31  -2.18
iter:  13 04:24:40  -137.873232c -2.94  -2.23
iter:  14 04:25:56  -137.834681c -2.99  -2.35
iter:  15 04:27:08  -137.874895c -3.66  -2.47
iter:  16 04:28:21  -137.821184c -3.57  -2.50
iter:  17 04:29:33  -137.738564c -3.48  -2.58
iter:  18 04:30:45  -137.733059c -3.87  -2.82
iter:  19 04:31:56  -137.723017c -4.52  -2.98
iter:  20 04:33:08  -137.721536c -4.87  -3.10
iter:  21 04:34:20  -137.728308c -4.68  -3.20
iter:  22 04:35:30  -137.721012c -4.94  -3.16
iter:  23 04:36:33  -137.720504c -5.63  -3.44
iter:  24 04:37:31  -137.720234c -5.82  -3.55
iter:  25 04:38:35  -137.719922c -5.54  -3.63
iter:  26 04:39:39  -137.719740c -6.05  -3.78
iter:  27 04:40:45  -137.719774c -6.54  -3.88
iter:  28 04:42:04  -137.719826c -6.42  -3.89
iter:  29 04:43:21  -137.719570c -6.36  -3.84
iter:  30 04:44:39  -137.719603c -6.70  -4.06c
iter:  31 04:45:59  -137.719571c -6.77  -4.20c
iter:  32 04:47:12  -137.719592c -6.93  -4.33c
iter:  33 04:48:20  -137.719625c -7.36  -4.52c
iter:  34 04:49:30  -137.719609c -7.59c -4.60c

Converged after 34 iterations.

Dipole moment: (-158.688805, -1.606204, 0.082356) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -230.525847
Potential:      +27.799649
External:        +0.000000
XC:             +69.749261
Entropy (-ST):   -2.609447
Local:           -3.437948
--------------------------
Free energy:   -139.024332
Extrapolated:  -137.719609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41095    1.54491
  0   358     -0.38929    1.46435
  0   359     -0.36114    1.34705
  0   360     -0.32339    1.17161

  1   357     -0.33919    1.24709
  1   358     -0.33208    1.21345
  1   359     -0.30902    1.10116
  1   360     -0.29906    1.05163


Fermi level: -0.28872

No gap

Forces in eV/Ang:
  0 Pd    0.02636   -0.06141    0.31055
  1 Pd    0.07094   -0.01654    0.31462
  2 Pd    0.20222   -0.18616    0.19800
  3 Pd    0.06849   -0.12289    0.17281
  4 Pd   -0.13704    0.19248   -0.26065
  5 Pd   -0.22626    0.09587   -0.26664
  6 Pd    0.02227    0.10185   -0.08874
  7 Au   -0.04441    0.03284   -0.54397
  8 Pd    0.08935   -0.06345    0.01401
  9 Pd    0.28922    0.00935   -0.10090
 10 Pd   -0.32921    0.23884    0.05868
 11 Pd   -0.08098    0.15656    0.05852
 12 Au    0.20763    0.29749    0.16043
 13 Au   -0.31981   -0.05803    0.12152
 14 Pd    0.10398    0.05244   -0.31655
 15 Pd   -0.17111   -0.09815   -0.40311
 16 Pd    0.09763   -0.09921    0.02697
 17 Pd    0.15986   -0.19682    0.09072
 18 Pd   -0.09862    0.01769    0.47507
 19 Pd   -0.10862    0.19157    0.29282
 20 Au   -0.19581   -0.08449    0.40581
 21 Au   -0.09050    0.08106    0.40048
 22 Pd    0.08265   -0.05970   -0.37849
 23 Pd    0.09599   -0.07121   -0.38214
 24 Au   -0.09998   -0.10023   -0.08142
 25 Au    0.07004    0.11997   -0.08545
 26 Pd    0.05241   -0.02263    0.04323
 27 Pd    0.13288   -0.04144    0.18294
 28 Pd   -0.08040    0.20661   -0.25801
 29 Pd   -0.22273    0.03668   -0.26479
 30 Pd   -0.12810   -0.02956   -0.12283
 31 Pd    0.03567   -0.03008    0.14246
 32 Pd    0.10657   -0.22938   -0.25852
 33 Pd    0.03296   -0.13787   -0.12674
 34 Au    0.01892    0.00319    0.04974
 35 Pd   -0.05478   -0.03621   -0.05386
 36 Pd   -0.11239   -0.11433   -0.06665
 37 Pd    0.14741   -0.02151   -0.02969
 38 Au    0.10977   -0.06633   -0.16189
 39 Pd    0.14294   -0.01035    0.03453
 40 Pd    0.21523   -0.11054    0.25967
 41 Pd    0.21062   -0.14067    0.09506
 42 Pd   -0.17489    0.11571    0.21650
 43 Pd   -0.18014    0.13552    0.43393
 44 Au   -0.05787    0.11547    0.56389
 45 Pd    0.09630    0.03474    0.06336
 46 Pd    0.06437    0.03935   -0.39424
 47 Pd   -0.04774   -0.05935   -0.45567

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283521   -0.006141   10.031055    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083166    2.196991   10.031462    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.608328    4.012234   10.839187    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799769    1.819915   10.836667    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267182    3.683656   11.612708    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463074    1.475350   11.612109    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975892    3.308152   12.449286    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.174038    1.102606   12.403763    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699449    2.925182   13.278947    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.924249    0.733817   13.267457    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.350372    2.588970   14.102801    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580009    0.382097   14.102785    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.096835    2.228394   14.932362    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.248905   -0.005803   14.928472    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803318    1.837449   15.704052    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570996    4.021035   15.695396    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495462    1.455843   16.557790    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296872    3.644727   16.564165    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168617    1.101092   17.421987    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962803    3.317124   17.403762    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.875746    0.724433   18.234448    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.681463    2.939632   18.233914    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596371    0.360470   18.975404    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392892    2.557965   18.975039    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861260    4.387267    9.991858    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.673449    6.607932    9.991455    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183720    8.425876   10.823710    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396581    6.225350   10.837681    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863218    8.082360   11.612972    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053799    5.866722   11.612294    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551227    7.692302   12.445876    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.772418    5.493604   12.472406    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291543    7.305879   13.251694    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488995    5.116385   13.264873    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.975557    6.962694   14.101907    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173001    4.760110   14.091547    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655205    6.584502   14.909655    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.886000    4.395139   14.913351    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.394270    6.222861   15.719517    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.192773    8.427104   15.739159    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097595    5.852000   16.581060    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892321    8.047631   16.564599    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.751362    5.508184   17.396130    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.546024    7.708810   17.417873    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.479913    5.141719   18.250255    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290516    7.332290   18.200203    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.184916    4.767665   18.973829    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.968891    6.956441   18.967686    ( 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 04:51:33  -143.198690  -1.50
iter:   2 04:53:10  -168.117092  -1.42  -1.90
iter:   3 04:54:28  -140.611388  -1.95  -1.54
iter:   4 04:55:56  -138.389126  -2.41  -2.10
iter:   5 04:57:11  -138.165669  -3.03  -2.42
iter:   6 04:58:29  -138.122851c -3.00  -2.55
iter:   7 04:59:47  -138.038015c -3.76  -2.63
iter:   8 05:01:06  -138.006337c -3.82  -2.76
iter:   9 05:02:25  -138.003072c -4.17  -2.95
iter:  10 05:03:44  -137.999746c -4.69  -3.04
iter:  11 05:05:02  -137.996651c -4.54  -3.13
iter:  12 05:06:21  -137.998031c -4.74  -3.29
iter:  13 05:07:41  -137.997741c -5.31  -3.42
iter:  14 05:09:00  -137.997258c -5.25  -3.48
iter:  15 05:10:19  -137.999567c -5.37  -3.63
iter:  16 05:11:37  -137.996566c -5.46  -3.43
iter:  17 05:13:15  -137.996220c -5.82  -3.76
iter:  18 05:14:36  -137.996106c -6.01  -3.85
iter:  19 05:15:57  -137.995923c -6.18  -3.94
iter:  20 05:17:17  -137.995913c -6.56  -4.03c
iter:  21 05:18:37  -137.995835c -6.59  -4.11c
iter:  22 05:19:57  -137.995952c -6.83  -4.16c
iter:  23 05:21:17  -137.995868c -6.82  -4.06c
iter:  24 05:22:38  -137.995926c -7.00  -4.31c
iter:  25 05:23:59  -137.995940c -7.16  -4.42c
iter:  26 05:25:20  -137.996003c -7.15  -4.54c
iter:  27 05:26:42  -137.995959c -7.51c -4.63c

Converged after 27 iterations.

Dipole moment: (-161.099028, -0.968648, 0.069996) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -236.645371
Potential:      +32.882938
External:        +0.000000
XC:             +70.520541
Entropy (-ST):   -2.602404
Local:           -3.452865
--------------------------
Free energy:   -139.297161
Extrapolated:  -137.995959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41245    1.52068
  0   358     -0.39471    1.45307
  0   359     -0.36661    1.33465
  0   360     -0.32571    1.14259

  1   357     -0.34626    1.24146
  1   358     -0.33651    1.19501
  1   359     -0.31500    1.08976
  1   360     -0.30618    1.04586


Fermi level: -0.29700

No gap

Forces in eV/Ang:
  0 Pd   -0.00929   -0.09588    0.04352
  1 Pd    0.09596    0.02840    0.05003
  2 Pd   -0.01526   -0.01991    0.03550
  3 Pd    0.01852    0.00720    0.03097
  4 Pd   -0.02235    0.04393   -0.15884
  5 Pd   -0.06838    0.01380   -0.14455
  6 Pd   -0.02122    0.07461    0.02894
  7 Au   -0.08854    0.08432    0.31105
  8 Pd   -0.03357    0.00208   -0.10101
  9 Pd   -0.05656    0.00577   -0.00826
 10 Pd    0.08203   -0.03454   -0.04823
 11 Pd    0.00146   -0.00091   -0.02818
 12 Au   -0.06839   -0.14350   -0.06263
 13 Au    0.10584    0.08283   -0.06868
 14 Pd    0.04510   -0.02056    0.14072
 15 Pd   -0.02722    0.03746    0.13237
 16 Pd   -0.05674    0.07004   -0.00320
 17 Pd   -0.08069    0.00713   -0.02348
 18 Pd    0.04959   -0.08345    0.20653
 19 Pd    0.11326   -0.04674    0.21876
 20 Au   -0.05282    0.11060    0.13803
 21 Au   -0.09393    0.05243    0.09647
 22 Pd    0.00312    0.00367   -0.17663
 23 Pd    0.02829   -0.02815   -0.18552
 24 Au    0.05827   -0.00929   -0.00466
 25 Au    0.01348   -0.05887   -0.01467
 26 Pd    0.08874   -0.04206   -0.03675
 27 Pd   -0.00792   -0.02062    0.00743
 28 Pd   -0.01136   -0.01104   -0.15997
 29 Pd    0.02496    0.00532   -0.18122
 30 Pd   -0.10309    0.02211    0.05478
 31 Pd   -0.04173    0.01593   -0.08716
 32 Pd   -0.01267    0.06552   -0.01881
 33 Pd   -0.01579    0.02319   -0.05406
 34 Au   -0.01472   -0.03205   -0.04281
 35 Pd    0.04231   -0.03688   -0.03703
 36 Pd    0.02796   -0.03846    0.03581
 37 Pd    0.03101    0.03455    0.01825
 38 Au   -0.02975   -0.06462    0.11079
 39 Pd   -0.00186    0.07762   -0.00045
 40 Pd    0.03951   -0.04736   -0.09820
 41 Pd    0.03760    0.03531   -0.05377
 42 Pd    0.11738   -0.06508    0.14156
 43 Pd    0.07541   -0.09424    0.24287
 44 Au   -0.09319    0.08984    0.13405
 45 Pd   -0.06786   -0.00192   -0.01914
 46 Pd   -0.00082    0.02138   -0.15351
 47 Pd   -0.00815   -0.01589   -0.17050

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283081   -0.017983   10.042615    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095225    2.199739   10.043824    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.611082    4.005980   10.847406    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803296    1.818014   10.843839    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261736    3.692678   11.589613    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450636    1.478959   11.590447    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.974056    3.318550   12.450513    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.163371    1.112558   12.425917    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697728    2.924022   13.268194    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.924385    0.734653   13.264345    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.352150    2.590414   14.098805    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578397    0.385422   14.100980    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.093891    2.219191   14.929015    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.253497    0.001997   14.923611    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.810532    1.836345   15.712533    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564271    4.022988   15.701069    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491386    1.461340   16.558030    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291535    3.641201   16.563578    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171888    1.092342   17.454996    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972827    3.316198   17.434122    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.865677    0.734694   18.258441    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.669199    2.947147   18.253240    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598521    0.359566   18.947782    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.398090    2.553325   18.946364    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.865452    4.384056    9.989566    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.676458    6.604111    9.987979    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.194583    8.420775   10.820633    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398621    6.222185   10.842498    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860215    8.085672   11.589810    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051659    5.868107   11.586658    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537137    7.694076   12.449187    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768630    5.494690   12.465980    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292487    7.308033   13.243979    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487988    5.115908   13.256181    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.974359    6.959255   14.098308    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176435    4.755280   14.086314    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655807    6.577789   14.912118    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.892620    4.398452   14.914699    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.393415    6.214335   15.728106    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.195697    8.435377   15.739865    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.106630    5.844396   16.575990    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901046    8.048419   16.560792    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.760388    5.503590   17.416367    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.550339    7.701457   17.453960    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.468443    5.154083   18.277271    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285193    7.332840   18.199494    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.186235    4.770867   18.948395    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.966954    6.953403   18.939047    ( 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 05:29:09  -139.104839  -2.10
iter:   2 05:30:32  -138.846127  -2.36  -2.23
iter:   3 05:31:55  -139.180615c -2.88  -2.37
iter:   4 05:33:22  -138.116842  -3.36  -2.22
iter:   5 05:34:46  -138.089879  -4.09  -2.87
iter:   6 05:36:10  -138.081117c -4.10  -3.02
iter:   7 05:37:32  -138.077841c -4.55  -3.13
iter:   8 05:38:56  -138.076995c -4.71  -3.22
iter:   9 05:40:19  -138.076530c -4.99  -3.32
iter:  10 05:41:42  -138.082328c -5.12  -3.45
iter:  11 05:43:06  -138.075785c -5.24  -3.27
iter:  12 05:44:28  -138.075632c -5.63  -3.71
iter:  13 05:45:53  -138.075697c -5.89  -3.79
iter:  14 05:47:08  -138.075508c -5.92  -3.89
iter:  15 05:48:14  -138.075491c -6.06  -4.05c
iter:  16 05:49:29  -138.075789c -6.37  -4.14c
iter:  17 05:50:58  -138.075363c -6.52  -3.90
iter:  18 05:52:23  -138.075341c -6.95  -4.22c
iter:  19 05:53:48  -138.075323c -6.92  -4.32c
iter:  20 05:55:18  -138.075313c -7.00  -4.43c
iter:  21 05:56:49  -138.075350c -7.41c -4.59c

Converged after 21 iterations.

Dipole moment: (-159.718877, -0.526496, 0.063975) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -239.455858
Potential:      +35.166807
External:        +0.000000
XC:             +70.953473
Entropy (-ST):   -2.592023
Local:           -3.443760
--------------------------
Free energy:   -139.371362
Extrapolated:  -138.075350

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41593    1.50953
  0   358     -0.40089    1.45176
  0   359     -0.37170    1.32829
  0   360     -0.33106    1.13685

  1   357     -0.35149    1.23540
  1   358     -0.34230    1.19153
  1   359     -0.32182    1.09127
  1   360     -0.31057    1.03528


Fermi level: -0.30351

No gap

Forces in eV/Ang:
  0 Pd    0.04462   -0.03663    0.07441
  1 Pd    0.04407   -0.03787    0.06448
  2 Pd   -0.04943    0.03323   -0.05010
  3 Pd   -0.03282    0.02687   -0.03160
  4 Pd    0.02620   -0.02476   -0.09177
  5 Pd    0.03413   -0.02992   -0.07392
  6 Pd   -0.02591    0.03606    0.03482
  7 Au   -0.04519    0.03629    0.04617
  8 Pd   -0.02647    0.01462    0.01743
  9 Pd   -0.04470   -0.00137    0.00850
 10 Pd    0.00019    0.01211   -0.05054
 11 Pd    0.00713   -0.02093   -0.04707
 12 Au    0.02843   -0.00275    0.11652
 13 Au    0.02334   -0.06584    0.12482
 14 Pd   -0.02595    0.00542    0.10988
 15 Pd    0.02583    0.01270    0.11008
 16 Pd    0.00664    0.01132   -0.07752
 17 Pd   -0.01050    0.00905   -0.08249
 18 Pd    0.03164   -0.05514    0.03207
 19 Pd    0.02132   -0.06503    0.03550
 20 Au    0.00463    0.02767    0.07583
 21 Au    0.00571    0.01687    0.08737
 22 Pd   -0.04405    0.03667   -0.05628
 23 Pd   -0.03224    0.02621   -0.05464
 24 Au    0.07452   -0.00777   -0.01975
 25 Au    0.01996   -0.07308   -0.01260
 26 Pd   -0.02119    0.02889   -0.01339
 27 Pd   -0.04230    0.02148   -0.03696
 28 Pd    0.00249   -0.04774   -0.07380
 29 Pd    0.04458    0.00494   -0.09584
 30 Pd   -0.05646    0.02377    0.04844
 31 Pd   -0.04044    0.03290   -0.06650
 32 Pd   -0.02305    0.03130    0.04326
 33 Pd   -0.00365    0.03868    0.04606
 34 Au   -0.01134    0.00513   -0.08555
 35 Pd    0.00477    0.00290   -0.03432
 36 Pd    0.06053    0.03962    0.05702
 37 Pd   -0.02278   -0.04578    0.04333
 38 Au   -0.02196    0.01449    0.03924
 39 Pd    0.00074    0.00010    0.04152
 40 Pd    0.00578   -0.02132   -0.17279
 41 Pd   -0.00634    0.01104   -0.09742
 42 Pd    0.06910   -0.02602    0.06045
 43 Pd    0.08518   -0.02604    0.03819
 44 Au   -0.02646   -0.01032    0.09124
 45 Pd   -0.00904   -0.00548   -0.02748
 46 Pd   -0.04063    0.01945   -0.06171
 47 Pd   -0.01515    0.02824   -0.07794

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289455   -0.028737   10.060939    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107212    2.195385   10.061118    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.607152    4.006294   10.845645    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800784    1.819858   10.844019    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261858    3.694790   11.564440    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448091    1.477149   11.568347    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969825    3.328995   12.455122    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.152062    1.122198   12.436676    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694098    2.925003   13.266256    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920837    0.734900   13.263285    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.349830    2.594982   14.090522    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577965    0.385336   14.094110    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.098624    2.217719   14.945597    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.255727   -0.004573   14.940362    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.810882    1.837140   15.728679    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.563479    4.024686   15.715243    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491525    1.464327   16.547418    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289302    3.639144   16.552515    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176817    1.081018   17.477921    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979050    3.308409   17.454702    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.860245    0.742141   18.283104    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.663984    2.953465   18.277516    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593974    0.363812   18.924611    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.396623    2.554406   18.922947    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.876822    4.380660    9.985039    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.681210    6.593290    9.983926    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.196659    8.422499   10.817847    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.394747    6.223499   10.841021    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858544    8.082258   11.567176    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054969    5.869735   11.559798    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.522002    7.697908   12.456280    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761646    5.499519   12.455202    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290627    7.311213   13.244413    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487357    5.119882   13.257839    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.972428    6.958560   14.085156    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178043    4.753313   14.078745    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663568    6.579488   14.920595    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.893576    4.393170   14.921119    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.390980    6.212165   15.735756    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.198380    8.438782   15.746362    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.113283    5.837133   16.551849    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.905809    8.048990   16.546298    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772325    5.499060   17.435490    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.562515    7.695947   17.478663    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.459318    5.158923   18.306876    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282574    7.332623   18.195904    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.181648    4.775339   18.925231    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.963544    6.955558   18.911657    ( 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 05:58:53  -138.789598  -2.17
iter:   2 06:00:14  -139.702136  -2.48  -2.33
iter:   3 06:01:37  -139.125609  -2.77  -2.21
iter:   4 06:03:02  -138.155759  -3.41  -2.26
iter:   5 06:04:21  -138.134197  -3.98  -2.92
iter:   6 06:05:39  -138.125605c -4.31  -3.06
iter:   7 06:06:53  -138.122949c -4.43  -3.19
iter:   8 06:08:08  -138.122709c -4.89  -3.32
iter:   9 06:09:22  -138.121898c -5.14  -3.41
iter:  10 06:10:35  -138.122128c -5.12  -3.55
iter:  11 06:11:50  -138.122176c -5.55  -3.67
iter:  12 06:13:04  -138.121407c -5.95  -3.65
iter:  13 06:14:19  -138.121370c -6.03  -3.83
iter:  14 06:15:33  -138.121154c -6.05  -3.96
iter:  15 06:16:47  -138.121199c -6.23  -4.13c
iter:  16 06:18:02  -138.121146c -6.62  -4.21c
iter:  17 06:19:16  -138.121175c -6.90  -4.28c
iter:  18 06:20:29  -138.121134c -7.13  -4.24c
iter:  19 06:21:45  -138.121127c -6.98  -4.39c
iter:  20 06:22:58  -138.121151c -7.35  -4.60c
iter:  21 06:24:13  -138.121147c -7.53c -4.70c

Converged after 21 iterations.

Dipole moment: (-157.353891, 0.370620, 0.058129) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.414519
Potential:      +36.747510
External:        +0.000000
XC:             +71.265430
Entropy (-ST):   -2.582915
Local:           -3.428110
--------------------------
Free energy:   -139.412604
Extrapolated:  -138.121147

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42413    1.50576
  0   358     -0.41031    1.45254
  0   359     -0.37987    1.32365
  0   360     -0.34004    1.13570

  1   357     -0.36069    1.23532
  1   358     -0.35125    1.19027
  1   359     -0.33188    1.09545
  1   360     -0.31731    1.02287


Fermi level: -0.31273

No gap

Forces in eV/Ang:
  0 Pd    0.03633   -0.01381    0.02220
  1 Pd    0.01466   -0.03352    0.00649
  2 Pd   -0.00751    0.01853   -0.02572
  3 Pd   -0.01119    0.01067   -0.01767
  4 Pd    0.00408   -0.00649   -0.01969
  5 Pd    0.01883   -0.00757   -0.01026
  6 Pd   -0.01273   -0.00561    0.04426
  7 Au   -0.00135   -0.00661    0.07620
  8 Pd   -0.00864    0.02156    0.05685
  9 Pd   -0.03526    0.02146    0.02479
 10 Pd   -0.00571   -0.00954   -0.04348
 11 Pd   -0.00483    0.01114   -0.05092
 12 Au   -0.00588   -0.00841    0.05295
 13 Au    0.01821    0.00213    0.05912
 14 Pd    0.00194   -0.00522    0.05421
 15 Pd    0.02593   -0.00611    0.06006
 16 Pd    0.00848   -0.00487   -0.06542
 17 Pd    0.00390    0.01743   -0.05739
 18 Pd   -0.00279    0.00757   -0.02866
 19 Pd   -0.02765   -0.00390   -0.00868
 20 Au    0.03183   -0.02534    0.03149
 21 Au    0.03699   -0.01431    0.05805
 22 Pd   -0.03771    0.02645    0.00249
 23 Pd   -0.03713    0.03483    0.02069
 24 Au    0.02517   -0.02872   -0.04035
 25 Au    0.03232   -0.01946   -0.02512
 26 Pd   -0.04734    0.02256    0.02026
 27 Pd   -0.01835    0.01009   -0.00490
 28 Pd   -0.00313   -0.01213   -0.02574
 29 Pd   -0.00521    0.00666   -0.03324
 30 Pd    0.00651    0.00675    0.04221
 31 Pd   -0.00174    0.00835    0.02923
 32 Pd   -0.03128    0.02226    0.02222
 33 Pd   -0.01916    0.01596    0.03178
 34 Au    0.02332    0.00663   -0.08293
 35 Pd   -0.02791    0.01213   -0.06276
 36 Pd   -0.03081   -0.01159    0.02145
 37 Pd    0.02610    0.00502    0.01399
 38 Au    0.01980   -0.02033    0.02033
 39 Pd    0.03235   -0.03250    0.03056
 40 Pd    0.01322   -0.01091   -0.09955
 41 Pd   -0.01214   -0.01364   -0.07131
 42 Pd   -0.01419    0.01671   -0.00982
 43 Pd    0.00171    0.01547   -0.01032
 44 Au    0.03415   -0.03694    0.04623
 45 Pd    0.04221   -0.02719    0.00467
 46 Pd   -0.03066    0.01992   -0.02248
 47 Pd   -0.01705    0.02273   -0.03484

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296570   -0.036156   10.072236    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115179    2.189706   10.069989    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605753    4.007610   10.843230    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799172    1.821387   10.843112    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261266    3.696439   11.549501    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447426    1.476332   11.555930    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966439    3.333338   12.462940    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.146514    1.125951   12.453825    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691626    2.928085   13.271996    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915243    0.738235   13.265808    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.348028    2.595663   14.081172    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576705    0.387794   14.084497    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.099046    2.214974   14.957889    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.259252   -0.004949   14.953255    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.812737    1.836524   15.742251    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565477    4.024479   15.728413    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492245    1.465312   16.534900    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288542    3.640060   16.540991    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178287    1.077205   17.487363    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978501    3.305705   17.465523    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.861068    0.742377   18.300016    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.665420    2.954769   18.297306    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587707    0.368626   18.912453    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391925    2.558801   18.913147    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.884411    4.374748    9.977310    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.687955    6.586791    9.978317    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192473    8.425323   10.819471    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391548    6.224709   10.841062    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856913    8.080453   11.552116    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054419    5.871495   11.541942    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.515685    7.700287   12.464853    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.758701    5.502305   12.455318    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285920    7.315338   13.245906    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484284    5.123036   13.261145    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.975038    6.958705   14.068713    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175005    4.753551   14.066402    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661342    6.576922   14.926539    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.899073    4.392865   14.925241    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.393158    6.206949   15.742204    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.204628    8.436560   15.752900    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.119175    5.831838   16.529849    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907414    8.047076   16.531178    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775126    5.499512   17.443774    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.566836    7.695476   17.491754    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.459377    5.157446   18.328217    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.287113    7.328796   18.195496    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.176205    4.780189   18.909832    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.959635    6.958833   18.892530    ( 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 06:25:58  -138.244888  -2.55
iter:   2 06:27:13  -138.877495  -3.06  -2.74
iter:   3 06:28:28  -138.208679  -3.42  -2.33
iter:   4 06:29:42  -138.144857  -4.08  -2.83
iter:   5 06:30:56  -138.142692c -4.42  -3.21
iter:   6 06:32:05  -138.139831c -4.75  -3.33
iter:   7 06:33:07  -138.139815c -4.91  -3.43
iter:   8 06:34:10  -138.139129c -5.28  -3.56
iter:   9 06:35:11  -138.138829c -5.36  -3.71
iter:  10 06:36:08  -138.138927c -5.67  -3.82
iter:  11 06:37:10  -138.138596c -5.96  -3.78
iter:  12 06:38:12  -138.138399c -6.24  -4.02c
iter:  13 06:39:14  -138.138525c -6.44  -4.08c
iter:  14 06:40:15  -138.138413c -6.50  -4.18c
iter:  15 06:41:11  -138.138452c -6.65  -4.35c
iter:  16 06:42:14  -138.138457c -7.01  -4.48c
iter:  17 06:43:16  -138.138448c -7.24  -4.40c
iter:  18 06:44:18  -138.138418c -7.48c -4.52c

Converged after 18 iterations.

Dipole moment: (-156.781341, 0.754364, 0.054742) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.888825
Potential:      +37.067094
External:        +0.000000
XC:             +71.392299
Entropy (-ST):   -2.578298
Local:           -3.419837
--------------------------
Free energy:   -139.427567
Extrapolated:  -138.138418

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43121    1.50685
  0   358     -0.41708    1.45248
  0   359     -0.38524    1.31727
  0   360     -0.34715    1.13731

  1   357     -0.36807    1.23813
  1   358     -0.35849    1.19247
  1   359     -0.33896    1.09694
  1   360     -0.32278    1.01634


Fermi level: -0.31951

No gap

Forces in eV/Ang:
  0 Pd    0.01945    0.01906    0.01566
  1 Pd   -0.01877   -0.02317    0.01170
  2 Pd    0.00059    0.00409    0.00191
  3 Pd    0.00803    0.00115    0.01388
  4 Pd    0.00225   -0.01538    0.00797
  5 Pd    0.01151    0.00386    0.01213
  6 Pd    0.00690   -0.00998   -0.00568
  7 Au    0.01251   -0.00739   -0.01242
  8 Pd   -0.00101    0.01200    0.02824
  9 Pd    0.00098    0.01515    0.01682
 10 Pd   -0.01521    0.00649   -0.01820
 11 Pd   -0.00265    0.01053   -0.03555
 12 Au    0.01625    0.02703    0.03203
 13 Au   -0.00684   -0.03489    0.03895
 14 Pd   -0.01009    0.00254    0.02710
 15 Pd    0.01945   -0.00648    0.03699
 16 Pd    0.00921   -0.01053   -0.00234
 17 Pd    0.00981   -0.00200   -0.01202
 18 Pd   -0.00398    0.02214   -0.03509
 19 Pd   -0.01141    0.00728   -0.02286
 20 Au   -0.00185   -0.00157   -0.01499
 21 Au   -0.00570    0.00670    0.01534
 22 Pd   -0.00229    0.00170    0.01216
 23 Pd   -0.00722    0.00591    0.02766
 24 Au   -0.00045   -0.01710   -0.00412
 25 Au    0.01391    0.00154    0.00205
 26 Pd   -0.02609    0.00938    0.04042
 27 Pd   -0.00096   -0.00631    0.01463
 28 Pd   -0.00321    0.00209   -0.00959
 29 Pd   -0.00337   -0.00111   -0.00759
 30 Pd    0.01670   -0.00808    0.00472
 31 Pd    0.01682   -0.01691   -0.01666
 32 Pd   -0.00710   -0.00201    0.02024
 33 Pd   -0.02075   -0.00009    0.01566
 34 Au   -0.01385    0.01698   -0.06913
 35 Pd   -0.01502    0.00877   -0.04983
 36 Pd    0.00497    0.00508    0.01378
 37 Pd    0.00079   -0.01447    0.00526
 38 Au   -0.00393    0.01402    0.01045
 39 Pd    0.01836   -0.03413    0.01756
 40 Pd    0.00665   -0.00865   -0.03067
 41 Pd    0.00288   -0.00591   -0.02195
 42 Pd   -0.01156    0.00241   -0.01527
 43 Pd   -0.01344    0.00600   -0.03658
 44 Au    0.00394    0.00517   -0.00509
 45 Pd    0.01340   -0.00432   -0.00747
 46 Pd    0.00557    0.00206   -0.00431
 47 Pd    0.00428   -0.00511   -0.00601

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300284   -0.035943   10.076661    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115106    2.185952   10.073499    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605450    4.008225   10.843260    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799990    1.821877   10.844876    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261260    3.695186   11.546444    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448216    1.476756   11.553978    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966480    3.333483   12.463978    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.146344    1.126373   12.457938    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690778    2.930185   13.275869    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913855    0.740804   13.268323    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.346409    2.596329   14.076753    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576141    0.389572   14.078030    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.100614    2.216713   14.963748    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.259877   -0.008695   14.960041    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.812191    1.836561   15.749259    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568071    4.023910   15.736506    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493103    1.464715   16.532156    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289012    3.640052   16.537099    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178436    1.078604   17.486354    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977804    3.305750   17.466392    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.860626    0.743026   18.302446    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.664319    2.956222   18.303738    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586229    0.369797   18.910320    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.390324    2.560183   18.913327    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.886246    4.371415    9.975258    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.691086    6.585299    9.977369    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.189080    8.426719   10.824516    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390754    6.224011   10.842937    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856117    8.080285   11.546851    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054068    5.871739   11.536228    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.515784    7.699910   12.467507    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759910    5.500868   12.452674    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284029    7.316378   13.248556    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481004    5.123805   13.263322    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973740    6.960594   14.056668    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172861    4.754413   14.057570    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661699    6.576752   14.929648    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.900480    4.391292   14.926817    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.392890    6.207179   15.745560    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.208103    8.432474   15.756332    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.121430    5.829399   16.521081    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.908350    8.046229   16.525139    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775083    5.499432   17.444512    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.566547    7.695443   17.491544    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.459212    5.158444   18.332696    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289167    7.327496   18.194363    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.175830    4.781543   18.905199    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.959343    6.958722   18.886841    ( 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 06:45:48  -138.151896  -3.33
iter:   2 06:46:50  -138.145371  -4.18  -3.28
iter:   3 06:47:53  -138.143618c -4.77  -3.39
iter:   4 06:48:49  -138.143045c -5.18  -3.62
iter:   5 06:49:51  -138.144107c -5.43  -3.64
iter:   6 06:50:54  -138.142797c -5.56  -3.57
iter:   7 06:51:56  -138.142651c -5.75  -3.84
iter:   8 06:52:58  -138.142621c -6.10  -4.02c
iter:   9 06:53:55  -138.142696c -6.28  -4.11c
iter:  10 06:54:56  -138.142435c -6.54  -4.19c
iter:  11 06:55:59  -138.142628c -6.63  -4.27c
iter:  12 06:57:03  -138.142489c -6.83  -4.08c
iter:  13 06:58:05  -138.142458c -7.19  -4.43c
iter:  14 06:58:55  -138.142451c -7.36  -4.50c
iter:  15 06:59:51  -138.142476c -7.39  -4.58c
iter:  16 07:00:47  -138.142422c -7.60c -4.73c

Converged after 16 iterations.

Dipole moment: (-156.341988, 0.993933, 0.053692) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.827788
Potential:      +37.018554
External:        +0.000000
XC:             +71.387006
Entropy (-ST):   -2.577685
Local:           -3.431351
--------------------------
Free energy:   -139.431265
Extrapolated:  -138.142422

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43359    1.50886
  0   358     -0.41903    1.45291
  0   359     -0.38634    1.31396
  0   360     -0.34935    1.13907

  1   357     -0.37020    1.23948
  1   358     -0.36082    1.19482
  1   359     -0.34065    1.09616
  1   360     -0.32434    1.01493


Fermi level: -0.32136

No gap

Forces in eV/Ang:
  0 Pd    0.00673    0.01449    0.00631
  1 Pd   -0.01438   -0.01312    0.00313
  2 Pd    0.00445   -0.00458    0.00484
  3 Pd    0.00620   -0.00184    0.01725
  4 Pd   -0.00068   -0.00946    0.00814
  5 Pd    0.00557    0.00200    0.01230
  6 Pd    0.00943   -0.00607   -0.00552
  7 Au    0.00591   -0.00377    0.01478
  8 Pd   -0.00307    0.00737    0.02779
  9 Pd    0.00248    0.02483    0.02500
 10 Pd   -0.00573   -0.00003    0.00172
 11 Pd    0.00171    0.00822   -0.01254
 12 Au    0.00468    0.00514   -0.01209
 13 Au   -0.00437   -0.00021   -0.00817
 14 Pd    0.00953   -0.00218    0.01114
 15 Pd    0.01004   -0.00861    0.01877
 16 Pd   -0.00634    0.00023    0.00800
 17 Pd   -0.00478    0.00672   -0.00275
 18 Pd   -0.00524    0.01506   -0.01173
 19 Pd   -0.00255    0.01253   -0.00470
 20 Au   -0.00217   -0.00333   -0.01310
 21 Au   -0.00570    0.00335    0.00438
 22 Pd   -0.00125   -0.00342    0.00262
 23 Pd   -0.00021    0.00224    0.01250
 24 Au   -0.01016   -0.01126    0.00437
 25 Au    0.00527    0.01237    0.00746
 26 Pd   -0.00891    0.00368    0.02885
 27 Pd    0.00261   -0.00763    0.01523
 28 Pd    0.00908    0.00739   -0.01907
 29 Pd   -0.00233   -0.01334   -0.01722
 30 Pd    0.00860   -0.00608    0.00238
 31 Pd    0.00994   -0.01289   -0.00766
 32 Pd   -0.01678   -0.00655    0.02184
 33 Pd   -0.01240   -0.00077    0.02286
 34 Au    0.00719   -0.00334   -0.01651
 35 Pd   -0.01314    0.00576   -0.02558
 36 Pd   -0.01540   -0.00842   -0.01004
 37 Pd    0.00606    0.00861   -0.01389
 38 Au    0.00667   -0.01313   -0.00860
 39 Pd    0.01912   -0.01762   -0.00279
 40 Pd    0.00637   -0.00125   -0.03399
 41 Pd   -0.00154   -0.00205   -0.02217
 42 Pd   -0.00806    0.00097   -0.01028
 43 Pd   -0.01762    0.00506   -0.01210
 44 Au    0.00049    0.00650   -0.00961
 45 Pd    0.00608    0.00614    0.00452
 46 Pd    0.00887    0.00083   -0.00098
 47 Pd    0.00555   -0.00409   -0.00331

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.404    35.404   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    125.078   125.078   1.2% |
Hamiltonian:                                23.337     0.147   0.0% |
 Atomic:                                     5.165     3.944   0.0% |
  XC Correction:                             1.221     1.221   0.0% |
 Calculate atomic Hamiltonians:             11.246    11.246   0.1% |
 Communicate:                                0.012     0.012   0.0% |
 Initialize Hamiltonian:                     0.006     0.006   0.0% |
 Poisson:                                    0.088     0.088   0.0% |
 XC 3D grid:                                 6.673     6.673   0.1% |
LCAO initialization:                       119.284     0.548   0.0% |
 LCAO eigensolver:                           8.044     0.003   0.0% |
  Calculate projections:                     0.067     0.067   0.0% |
  DenseAtomicCorrection:                     0.053     0.053   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.608     0.608   0.0% |
  Potential matrix:                          7.228     7.228   0.1% |
  Sum over cells:                            0.073     0.073   0.0% |
 LCAO to grid:                             108.810   108.810   1.0% |
 Set positions (LCAO WFS):                   1.881     0.405   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.997     0.997   0.0% |
  ST tci:                                    0.378     0.378   0.0% |
  mktci:                                     0.098     0.098   0.0% |
PWDescriptor:                                0.557     0.557   0.0% |
Redistribute:                                0.046     0.046   0.0% |
SCF-cycle:                               10079.138   446.319   4.3% |-|
 Davidson:                                8395.083  1510.418  14.5% |-----|
  Apply H:                                 871.650   856.321   8.2% |--|
   HMM T:                                   15.328    15.328   0.1% |
  Subspace diag:                          1435.061     0.041   0.0% |
   calc_h_matrix:                         1080.987   235.372   2.3% ||
    Apply H:                               845.615   828.491   7.9% |--|
     HMM T:                                 17.123    17.123   0.2% |
   diagonalize:                             35.230    35.230   0.3% |
   rotate_psi:                             318.802   318.802   3.1% ||
  calc. matrices:                         3158.722  1470.554  14.1% |-----|
   Apply H:                               1688.168  1657.993  15.9% |-----|
    HMM T:                                  30.175    30.175   0.3% |
  diagonalize:                             801.083   801.083   7.7% |--|
  rotate_psi:                              618.150   618.150   5.9% |-|
 Density:                                  764.934     0.007   0.0% |
  Atomic density matrices:                   3.840     3.840   0.0% |
  Mix:                                     285.848   285.848   2.7% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          475.131   475.125   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              444.986     2.081   0.0% |
  Atomic:                                   98.938    73.699   0.7% |
   XC Correction:                           25.239    25.239   0.2% |
  Calculate atomic Hamiltonians:           229.890   229.890   2.2% ||
  Communicate:                               0.319     0.319   0.0% |
  Poisson:                                   1.113     1.113   0.0% |
  XC 3D grid:                              112.645   112.645   1.1% |
 Orthonormalize:                            27.816     0.003   0.0% |
  calc_s_matrix:                             4.731     4.731   0.0% |
  inverse-cholesky:                          0.863     0.863   0.0% |
  projections:                              15.134    15.134   0.1% |
  rotate_psi_s:                              7.085     7.085   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      48.178    48.178   0.5% |
-------------------------------------------------------------------
Total:                                             10431.023 100.0%

Memory usage: 1.35 GiB
Date: Fri Mar 24 07:01:02 2023
