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

User:   lacmarco@node431.cluster
Date:   Wed Mar 22 18:33:47 2023
Arch:   x86_64
Pid:    27642
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 ...

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

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

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: 225.60 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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                                        Pd        
                   Pd             Pd              
             Pd     Pd      Au     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            APd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Au          
                PPd    Pd       Pd                
          Au                                      
                          Pd                      
                    Au                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Au     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 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 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 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 Pd     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 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 Pd     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 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 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     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 Au    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 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     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 18:37:43  -174.847562
iter:   2 18:39:12  -162.957947  -1.28  -1.20
iter:   3 18:40:41  -156.429631  -1.62  -1.27
iter:   4 18:42:10  -186.927676  -0.67  -1.31
iter:   5 18:43:40  -144.750975  -1.02  -1.32
iter:   6 18:45:09  -139.900862  -1.77  -1.76
iter:   7 18:46:39  -138.975399  -2.18  -1.78
iter:   8 18:48:09  -135.350538  -1.99  -1.86
iter:   9 18:49:38  -135.030336  -2.52  -1.99
iter:  10 18:51:07  -134.925267  -2.70  -2.06
iter:  11 18:52:38  -135.019224c -3.14  -2.19
iter:  12 18:54:10  -135.134391c -3.08  -2.22
iter:  13 18:55:42  -134.726218  -3.36  -2.23
iter:  14 18:57:14  -134.550634  -3.12  -2.36
iter:  15 18:58:46  -134.485443c -3.15  -2.59
iter:  16 19:00:18  -134.480696c -4.05  -2.81
iter:  17 19:01:50  -134.478581c -4.44  -2.85
iter:  18 19:03:21  -134.500289c -4.08  -2.93
iter:  19 19:04:54  -134.468468c -4.23  -2.86
iter:  20 19:06:26  -134.466176c -4.98  -3.28
iter:  21 19:07:58  -134.465990c -5.55  -3.43
iter:  22 19:09:31  -134.465608c -5.38  -3.47
iter:  23 19:11:04  -134.465750c -5.60  -3.61
iter:  24 19:12:37  -134.466721c -5.93  -3.71
iter:  25 19:14:10  -134.465800c -6.09  -3.59
iter:  26 19:15:42  -134.465422c -6.21  -3.76
iter:  27 19:17:15  -134.465446c -6.45  -3.85
iter:  28 19:18:48  -134.465291c -6.56  -3.98
iter:  29 19:20:22  -134.465239c -6.75  -4.06c
iter:  30 19:21:55  -134.465360c -7.05  -4.13c
iter:  31 19:23:28  -134.465239c -6.96  -4.07c
iter:  32 19:25:00  -134.465192c -7.01  -4.16c
iter:  33 19:26:33  -134.465288c -7.27  -4.28c
iter:  34 19:28:07  -134.465213c -7.35  -4.31c
iter:  35 19:29:42  -134.465204c -7.70c -4.40c

Converged after 35 iterations.

Dipole moment: (-156.687626, 0.844446, 0.145848) |e|*Ang

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

Kinetic:       -225.108557
Potential:      +26.988527
External:        +0.000000
XC:             +68.322280
Entropy (-ST):   -2.588423
Local:           -3.373243
--------------------------
Free energy:   -135.759415
Extrapolated:  -134.465204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46372    1.48897
  0   350     -0.43749    1.38299
  0   351     -0.41683    1.29158
  0   352     -0.41014    1.26068

  1   349     -0.39692    1.19806
  1   350     -0.38673    1.14867
  1   351     -0.37675    1.09957
  1   352     -0.35678    1.00003


Fermi level: -0.35677

No gap

Forces in eV/Ang:
  0 Au    0.09295    0.06761   -0.07007
  1 Pd    0.07018   -0.04805    0.28849
  2 Pd   -0.02726   -0.02376    0.09109
  3 Au    0.08455   -0.07122   -0.35013
  4 Au   -0.03552    0.07278   -0.58997
  5 Pd   -0.11723    0.03698   -0.13633
  6 Pd   -0.02368    0.10414    0.07512
  7 Pd    0.08071    0.05244   -0.01617
  8 Pd    0.09127    0.03020    0.23651
  9 Pd   -0.00260    0.11458   -0.02393
 10 Pd   -0.11761    0.04114    0.15250
 11 Pd   -0.01620    0.15171    0.10477
 12 Pd    0.05015    0.28510   -0.07466
 13 Au   -0.24581    0.05919   -0.13888
 14 Pd    0.11351    0.13133   -0.07457
 15 Pd    0.09713   -0.04534   -0.11425
 16 Pd   -0.03126    0.05652    0.19170
 17 Pd    0.01674   -0.07770    0.24067
 18 Pd   -0.09023    0.34701    0.38869
 19 Pd   -0.01282   -0.30002    0.04613
 20 Pd    0.13817    0.16420    0.04001
 21 Pd    0.10185   -0.13346   -0.10523
 22 Pd   -0.05582    0.12162   -0.47349
 23 Pd   -0.28646   -0.12248   -0.62056
 24 Pd    0.01800    0.02180    0.37556
 25 Au   -0.11740   -0.12105   -0.08841
 26 Pd    0.04588   -0.09181    0.13003
 27 Pd    0.13916   -0.05257    0.12817
 28 Pd   -0.08870    0.03715   -0.25347
 29 Pd   -0.00656    0.08735   -0.31596
 30 Pd   -0.10839   -0.00644    0.08020
 31 Pd   -0.04428   -0.09630    0.02403
 32 Pd   -0.06131   -0.13819   -0.28017
 33 Pd   -0.04414    0.02717    0.16436
 34 Au    0.25296    0.01157   -0.38105
 35 Pd   -0.11465   -0.15690    0.08594
 36 Pd    0.14087   -0.07078   -0.20422
 37 Pd    0.07488   -0.33336   -0.25353
 38 Pd   -0.24420   -0.35979   -0.09083
 39 Au    0.05958    0.45590   -0.09516
 40 Au   -0.14789   -0.61198    0.54788
 41 Pd    0.30346    0.25509    0.24794
 42 Au    0.20145   -0.07001    0.69514
 43 Pd   -0.04737    0.03843    0.37483
 44 Pd    0.07261   -0.10717   -0.21291
 45 Au   -0.24283   -0.08996    0.59000
 46 Pd    0.08466    0.35380   -0.30083

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.290180    0.006761    9.992993    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083090    2.193840   10.028849    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585381    4.028474   10.828496    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801375    1.825082   10.784374    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.277334    3.671687   11.579776    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473977    1.469462   11.625140    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971297    3.308382   12.465672    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186550    1.104566   12.456543    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699641    2.934547   13.301198    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895067    0.744339   13.275153    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371532    2.569200   14.112183    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586487    0.381612   14.107410    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081087    2.227155   14.908853    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.256305    0.005919   14.902432    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804271    1.845337   15.728249    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597819    4.026315   15.724281    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482574    1.471415   16.574263    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282560    3.656638   16.579160    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169456    1.134023   17.413348    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972383    3.267966   17.379093    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909144    0.749301   18.197868    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700698    2.918181   18.183343    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582525    0.378603   18.965904    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354646    2.552838   18.951197    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873059    4.399470   10.037556    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.654704    6.583831    9.991159    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183067    8.418958   10.832390    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397209    6.224237   10.832204    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862388    8.065413   11.613426    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075416    5.871788   11.607177    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553199    7.694614   12.466180    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764423    5.486983   12.460563    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274755    7.314998   13.249529    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481286    5.132889   13.293983    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.998961    6.963533   14.058828    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167014    4.748041   14.105527    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.680531    6.588857   14.895898    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878747    4.363954   14.890967    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.358872    6.193515   15.726623    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.184437    8.473729   15.726190    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.061283    5.801855   16.609881    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901605    8.087208   16.579887    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.788996    5.489611   17.443993    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.559301    7.699100   17.411962    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.492960    5.119455   18.172575    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.256603    7.319821   18.252866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.982131    6.997756   18.983170    ( 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 19:31:59  -140.816879  -1.41
iter:   2 19:33:33  -157.520369  -1.41  -1.89
iter:   3 19:35:05  -138.253843  -1.77  -1.62
iter:   4 19:36:39  -135.515758  -2.58  -2.02
iter:   5 19:38:13  -135.249795  -2.81  -2.41
iter:   6 19:39:47  -134.963395  -3.48  -2.38
iter:   7 19:41:21  -134.935460c -3.32  -2.62
iter:   8 19:42:55  -134.851953c -3.82  -2.61
iter:   9 19:44:29  -134.856337c -3.64  -2.84
iter:  10 19:46:03  -134.835206c -4.28  -2.86
iter:  11 19:47:37  -134.832780c -4.83  -3.03
iter:  12 19:49:12  -134.829480c -4.67  -3.07
iter:  13 19:50:47  -134.827927c -4.76  -3.18
iter:  14 19:52:21  -134.827694c -4.84  -3.31
iter:  15 19:53:56  -134.827066c -5.27  -3.41
iter:  16 19:55:30  -134.827306c -5.45  -3.57
iter:  17 19:57:05  -134.827549c -5.37  -3.55
iter:  18 19:58:39  -134.826420c -5.74  -3.63
iter:  19 20:00:14  -134.826213c -5.97  -3.86
iter:  20 20:01:49  -134.826201c -6.32  -3.96
iter:  21 20:03:23  -134.826037c -6.34  -4.05c
iter:  22 20:04:58  -134.825972c -6.53  -4.16c
iter:  23 20:06:33  -134.826009c -6.87  -4.16c
iter:  24 20:08:08  -134.825946c -7.11  -4.25c
iter:  25 20:09:42  -134.825933c -7.25  -4.31c
iter:  26 20:11:17  -134.825976c -7.08  -4.42c
iter:  27 20:12:51  -134.825951c -7.29  -4.46c
iter:  28 20:14:25  -134.825969c -7.50c -4.60c

Converged after 28 iterations.

Dipole moment: (-157.403896, 0.929480, 0.137364) |e|*Ang

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

Kinetic:       -235.696619
Potential:      +36.237769
External:        +0.000000
XC:             +69.249064
Entropy (-ST):   -2.581217
Local:           -3.325575
--------------------------
Free energy:   -136.116577
Extrapolated:  -134.825969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46372    1.45255
  0   350     -0.44784    1.38721
  0   351     -0.42623    1.29176
  0   352     -0.41154    1.22319

  1   349     -0.40199    1.17739
  1   350     -0.39524    1.14452
  1   351     -0.38485    1.09329
  1   352     -0.36427    0.99067


Fermi level: -0.36614

No gap

Forces in eV/Ang:
  0 Au    0.02778   -0.04213    0.03122
  1 Pd    0.10994   -0.04859    0.16874
  2 Pd   -0.02728    0.00113    0.09974
  3 Au    0.05594   -0.02535   -0.15279
  4 Au   -0.04665    0.01221   -0.25511
  5 Pd   -0.03542    0.01837   -0.05101
  6 Pd   -0.03372    0.03963   -0.00479
  7 Pd   -0.04639    0.07656    0.04207
  8 Pd    0.04260   -0.03496   -0.05902
  9 Pd    0.04228    0.09860   -0.09637
 10 Pd    0.01813    0.05430   -0.04520
 11 Pd   -0.06065    0.07531    0.01805
 12 Pd   -0.08872    0.08130   -0.01483
 13 Au    0.06765    0.01808    0.13229
 14 Pd    0.09484    0.06579   -0.02173
 15 Pd   -0.04705   -0.01268    0.02360
 16 Pd    0.06417    0.00591   -0.11314
 17 Pd    0.00962   -0.09235    0.07803
 18 Pd    0.03353   -0.01142    0.16397
 19 Pd    0.11244   -0.20201    0.04087
 20 Pd   -0.04680    0.05815   -0.00759
 21 Pd   -0.02674   -0.00872   -0.08507
 22 Pd   -0.01761    0.08705   -0.13368
 23 Pd   -0.19173   -0.05346   -0.25430
 24 Pd   -0.00687   -0.01808    0.22752
 25 Au    0.01227   -0.03398   -0.00106
 26 Pd    0.03412   -0.02618    0.04291
 27 Pd   -0.04593    0.01136    0.02054
 28 Pd    0.00820    0.05574   -0.21813
 29 Pd   -0.00547    0.00316   -0.20120
 30 Pd   -0.11099    0.02464   -0.11758
 31 Pd    0.03274   -0.04210   -0.03674
 32 Pd    0.02191   -0.05854    0.04540
 33 Pd    0.02622   -0.06096   -0.05699
 34 Au   -0.05299   -0.04853    0.17695
 35 Pd   -0.03433    0.00584   -0.02494
 36 Pd   -0.07233   -0.08531    0.10451
 37 Pd    0.03361    0.05952    0.09282
 38 Pd    0.06278    0.07818    0.04338
 39 Au   -0.04524   -0.14987    0.10240
 40 Au    0.00076   -0.00873    0.12774
 41 Pd    0.01048   -0.13427   -0.15357
 42 Au    0.02363   -0.06836    0.23513
 43 Pd    0.10173    0.01581    0.16714
 44 Pd    0.06838   -0.05966   -0.10282
 45 Au   -0.08498    0.07254    0.11695
 46 Pd    0.02083    0.30613   -0.17193

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.295796    0.003143    9.995206    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098322    2.186707   10.056473    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581369    4.028056   10.842959    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.810273    1.820278   10.757273    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270736    3.674905   11.534400    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466848    1.472600   11.615636    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966573    3.315724   12.466844    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.182713    1.115258   12.461362    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707048    2.930936   13.299457    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900231    0.759213   13.262683    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371011    2.576876   14.110179    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578612    0.394479   14.112100    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071302    2.243895   14.905267    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.258893    0.009544   14.915518    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.818655    1.856550   15.723812    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594287    4.023684   15.724515    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489769    1.473472   16.564783    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284141    3.643402   16.594453    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171481    1.140760   17.442736    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985975    3.235959   17.385226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906606    0.760342   18.197869    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699785    2.913971   18.170361    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579038    0.392216   18.938267    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.324229    2.543357   18.905203    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872632    4.397748   10.074487    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.653464    6.576790    9.988953    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188360    8.413568   10.840745    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.394802    6.224407   10.837751    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861319    8.073173   11.580520    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074587    5.874229   11.574897    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536939    7.697507   12.453533    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767430    5.479519   12.456588    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276023    7.304519   13.248561    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483489    5.125994   13.290799    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.998352    6.957808   14.071747    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160080    4.745079   14.104463    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674901    6.576653   14.904016    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.884657    4.363481   14.896484    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.360897    6.194728   15.729851    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.180246    8.465914   15.736609    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.057904    5.786407   16.638530    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.910025    8.076605   16.566732    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.796645    5.479520   17.489370    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570760    7.701956   17.441416    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.503114    5.109566   18.154871    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.240401    7.326673   18.281170    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.986693    7.043891   18.954862    ( 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 20:16:43  -137.595331  -1.84
iter:   2 20:18:17  -150.770245  -1.67  -2.05
iter:   3 20:19:51  -136.278785  -2.10  -1.70
iter:   4 20:21:24  -135.118761  -2.80  -2.26
iter:   5 20:22:59  -134.993435  -3.39  -2.68
iter:   6 20:24:32  -134.986212c -3.66  -2.80
iter:   7 20:26:06  -134.960736c -4.10  -2.86
iter:   8 20:27:40  -134.944929c -4.39  -2.93
iter:   9 20:29:14  -134.941012c -4.29  -3.11
iter:  10 20:30:48  -134.940244c -4.87  -3.29
iter:  11 20:32:22  -134.940594c -5.05  -3.41
iter:  12 20:33:56  -134.939381c -5.04  -3.40
iter:  13 20:35:31  -134.938698c -5.66  -3.61
iter:  14 20:37:06  -134.938724c -5.72  -3.68
iter:  15 20:38:41  -134.938537c -5.86  -3.83
iter:  16 20:40:16  -134.938561c -6.00  -3.87
iter:  17 20:41:50  -134.938293c -6.25  -4.02c
iter:  18 20:43:25  -134.938419c -6.41  -4.14c
iter:  19 20:45:01  -134.938179c -6.65  -4.12c
iter:  20 20:46:36  -134.938203c -6.98  -4.29c
iter:  21 20:48:12  -134.938173c -7.18  -4.39c
iter:  22 20:49:48  -134.938194c -7.38  -4.45c
iter:  23 20:51:25  -134.938177c -7.48c -4.53c

Converged after 23 iterations.

Dipole moment: (-157.309192, 1.621131, 0.128545) |e|*Ang

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

Kinetic:       -235.730853
Potential:      +36.105365
External:        +0.000000
XC:             +69.305728
Entropy (-ST):   -2.564514
Local:           -3.336161
--------------------------
Free energy:   -136.220434
Extrapolated:  -134.938177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46543    1.41886
  0   350     -0.45929    1.39323
  0   351     -0.43516    1.28668
  0   352     -0.41572    1.19522

  1   349     -0.41236    1.17899
  1   350     -0.40211    1.12899
  1   351     -0.39301    1.08401
  1   352     -0.37138    0.97606


Fermi level: -0.37617

No gap

Forces in eV/Ang:
  0 Au    0.02677   -0.02812    0.03962
  1 Pd    0.07955   -0.06581    0.04191
  2 Pd   -0.01951   -0.00058    0.00958
  3 Au    0.05063   -0.00626   -0.08643
  4 Au   -0.00684   -0.00429   -0.09715
  5 Pd    0.02550   -0.00158   -0.02231
  6 Pd   -0.02532    0.02916    0.06765
  7 Pd   -0.08452   -0.00614    0.07842
  8 Pd   -0.02681    0.00184   -0.09554
  9 Pd    0.00046   -0.00908    0.00775
 10 Pd    0.04125    0.02181   -0.09369
 11 Pd    0.01621   -0.05800   -0.05057
 12 Pd   -0.00241   -0.07142    0.05040
 13 Au    0.02730   -0.04264    0.04256
 14 Pd   -0.04392   -0.08409   -0.03967
 15 Pd   -0.00156    0.03740    0.00445
 16 Pd    0.02884   -0.08156   -0.23505
 17 Pd    0.07907    0.01177   -0.06700
 18 Pd    0.06227   -0.11197    0.06185
 19 Pd    0.05978   -0.01587    0.00107
 20 Pd   -0.05234   -0.00367   -0.03931
 21 Pd   -0.06920    0.02157   -0.02341
 22 Pd   -0.01764    0.04588   -0.03338
 23 Pd   -0.09433   -0.00707    0.03868
 24 Pd    0.00375   -0.02972    0.03271
 25 Au    0.02920   -0.02004   -0.03364
 26 Pd   -0.00643   -0.00538    0.01627
 27 Pd   -0.06806    0.04127   -0.02418
 28 Pd   -0.00529   -0.03265   -0.04032
 29 Pd    0.00074    0.02863   -0.02747
 30 Pd   -0.04835    0.03851    0.04242
 31 Pd   -0.01914    0.08188    0.08993
 32 Pd    0.01321    0.03545    0.08603
 33 Pd    0.01748    0.00198   -0.01997
 34 Au   -0.07296   -0.01138   -0.01290
 35 Pd    0.00810    0.05591   -0.04164
 36 Pd    0.00175   -0.00198    0.09110
 37 Pd   -0.02678    0.09482    0.12465
 38 Pd    0.07245    0.07275    0.03325
 39 Au    0.00566   -0.04087    0.04487
 40 Au    0.01163   -0.02837    0.05067
 41 Pd   -0.00543   -0.09910   -0.17941
 42 Au   -0.04317   -0.00438    0.10403
 43 Pd    0.02318   -0.00631    0.05992
 44 Pd    0.05189   -0.00206   -0.01021
 45 Au    0.01362    0.06233    0.05118
 46 Pd   -0.00750    0.20014   -0.03429

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.302168   -0.001063   10.000490    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.114595    2.175080   10.073930    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577184    4.027591   10.849794    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.820804    1.817155   10.733329    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267349    3.676122   11.500673    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466774    1.473776   11.608170    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961420    3.323084   12.477124    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170986    1.118372   12.473267    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706756    2.930365   13.288576    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901897    0.763917   13.259530    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375142    2.582678   14.098564    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578132    0.392360   14.107895    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068421    2.242620   14.910121    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.260759    0.005582   14.923898    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.818502    1.850179   15.716272    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593998    4.027402   15.723966    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495591    1.463747   16.532196    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295464    3.639972   16.592841    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179538    1.131526   17.464505    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998182    3.220500   17.387802    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900236    0.765093   18.193005    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691271    2.914117   18.161982    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574965    0.403994   18.919978    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.298855    2.538098   18.889239    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873195    4.393437   10.094578    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.655747    6.570573    9.982782    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.189658    8.410158   10.846966    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386366    6.229454   10.837620    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.859320    8.071628   11.561983    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074354    5.879789   11.557618    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.524134    7.703536   12.456103    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765330    5.487153   12.467694    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.277547    7.304501   13.256841    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486066    5.124371   13.288862    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.991043    6.954591   14.070020    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.157753    4.749991   14.099439    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674864    6.571773   14.916662    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883722    4.372533   14.912296    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.368679    6.201059   15.734376    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.180320    8.462817   15.744924    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.056821    5.771163   16.660262    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.915199    8.062641   16.541074    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.795405    5.474992   17.525147    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576995    7.702419   17.462799    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.514085    5.105019   18.145625    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.234518    7.336267   18.303313    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.988031    7.089197   18.938083    ( 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 20:53:47  -135.325408  -2.19
iter:   2 20:55:24  -138.146434  -2.50  -2.50
iter:   3 20:57:02  -135.131587  -2.86  -2.04
iter:   4 20:58:40  -135.003193  -3.60  -2.69
iter:   5 21:00:18  -135.001672c -4.12  -3.08
iter:   6 21:01:56  -134.996139c -4.45  -3.11
iter:   7 21:03:33  -134.996361c -4.47  -3.24
iter:   8 21:05:11  -134.993875c -4.83  -3.36
iter:   9 21:06:49  -134.992988c -5.17  -3.53
iter:  10 21:08:26  -134.992569c -5.22  -3.64
iter:  11 21:10:03  -134.992620c -5.47  -3.79
iter:  12 21:11:41  -134.992392c -5.80  -3.71
iter:  13 21:13:19  -134.992288c -6.08  -3.95
iter:  14 21:14:56  -134.992180c -6.19  -4.07c
iter:  15 21:16:34  -134.992223c -6.34  -4.16c
iter:  16 21:18:11  -134.992176c -6.64  -4.23c
iter:  17 21:19:49  -134.992163c -6.94  -4.27c
iter:  18 21:21:26  -134.992376c -6.98  -4.31c
iter:  19 21:23:03  -134.992199c -7.08  -4.20c
iter:  20 21:24:40  -134.992225c -7.18  -4.42c
iter:  21 21:26:18  -134.992270c -7.44c -4.56c

Converged after 21 iterations.

Dipole moment: (-156.684780, 2.011037, 0.121354) |e|*Ang

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

Kinetic:       -236.480228
Potential:      +36.652752
External:        +0.000000
XC:             +69.427611
Entropy (-ST):   -2.549303
Local:           -3.317754
--------------------------
Free energy:   -136.266921
Extrapolated:  -134.992270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47492    1.41663
  0   350     -0.46697    1.38323
  0   351     -0.44439    1.28299
  0   352     -0.42305    1.18218

  1   349     -0.42234    1.17872
  1   350     -0.41121    1.12436
  1   351     -0.40009    1.06931
  1   352     -0.37985    0.96825


Fermi level: -0.38620

No gap

Forces in eV/Ang:
  0 Au    0.00833   -0.00668    0.03421
  1 Pd    0.03556   -0.05197    0.00473
  2 Pd   -0.01315    0.02424   -0.02953
  3 Au    0.02881   -0.02835   -0.00743
  4 Au    0.03528    0.00933   -0.00411
  5 Pd    0.02788   -0.01357   -0.01460
  6 Pd   -0.01279   -0.01055    0.06531
  7 Pd   -0.02377   -0.01737    0.03559
  8 Pd   -0.06233    0.01935   -0.01977
  9 Pd   -0.02446   -0.02238   -0.01130
 10 Pd    0.02737    0.01236   -0.08176
 11 Pd    0.01489   -0.06491   -0.11684
 12 Pd    0.02139   -0.06505    0.03561
 13 Au    0.03497   -0.05403    0.00540
 14 Pd   -0.02653   -0.05065   -0.05851
 15 Pd    0.01330    0.00731   -0.00911
 16 Pd   -0.00011    0.00399   -0.06845
 17 Pd    0.02175   -0.03057   -0.07292
 18 Pd   -0.02785   -0.03764    0.00365
 19 Pd   -0.01682    0.07121   -0.00161
 20 Pd   -0.00897   -0.00038   -0.01948
 21 Pd   -0.01706    0.00772   -0.02689
 22 Pd   -0.01308    0.02083   -0.03273
 23 Pd   -0.00872    0.00141    0.04697
 24 Pd    0.01186   -0.02265   -0.03412
 25 Au    0.01652   -0.00850   -0.00679
 26 Pd   -0.01885    0.01855    0.01430
 27 Pd   -0.03365    0.02505    0.00419
 28 Pd    0.00041   -0.02923    0.02234
 29 Pd   -0.03813    0.00232    0.04402
 30 Pd    0.01334   -0.00470    0.05170
 31 Pd   -0.00088    0.06741    0.06712
 32 Pd   -0.02985    0.05754    0.03391
 33 Pd    0.00979    0.04541    0.00226
 34 Au   -0.05807    0.00996   -0.03598
 35 Pd    0.01952    0.02360   -0.03138
 36 Pd    0.03166    0.00767    0.06239
 37 Pd   -0.02007    0.03177    0.08278
 38 Pd    0.05887    0.02445    0.02786
 39 Au    0.02210   -0.05989    0.01120
 40 Au    0.01160    0.04247    0.02502
 41 Pd   -0.00758   -0.05420   -0.06780
 42 Au   -0.03492    0.05966    0.03442
 43 Pd   -0.04071   -0.03082    0.00102
 44 Pd    0.02598    0.02592    0.03360
 45 Au    0.05248   -0.00588    0.02092
 46 Pd   -0.00560    0.05146    0.04887

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.305281   -0.003086   10.006198    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.124307    2.165062   10.081520    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574133    4.030625   10.849005    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.827800    1.812150   10.724098    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270549    3.678062   11.487550    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469466    1.472621   11.603509    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958151    3.324106   12.487996    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165233    1.117981   12.480819    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699434    2.932439   13.283972    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899577    0.763739   13.255957    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379342    2.586378   14.085474    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579080    0.385053   14.092310    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069634    2.236086   14.915258    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.265706   -0.001834   14.927554    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.816773    1.843712   15.706458    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595428    4.028727   15.722524    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497492    1.462699   16.515986    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300746    3.633635   16.584974    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177530    1.126006   17.473130    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999874    3.222821   17.388857    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897710    0.767461   18.189540    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687396    2.914498   18.155160    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571966    0.410769   18.908268    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.288881    2.536005   18.886208    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874848    4.389436   10.098731    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.658071    6.567265    9.980311    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188090    8.411204   10.851204    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380192    6.233695   10.838963    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858741    8.068406   11.557204    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.069162    5.881577   11.555937    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.521391    7.704410   12.462097    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765090    5.496561   12.478304    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.273957    7.310712   13.262438    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488055    5.129305   13.288645    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.982221    6.954640   14.065888    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.158928    4.753510   14.094310    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678589    6.570338   14.928022    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.881668    4.377980   14.926601    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377873    6.205168   15.739186    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.182857    8.454024   15.749088    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.057553    5.771200   16.671841    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.916587    8.051892   16.525951    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.791702    5.480745   17.542822    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574075    7.698814   17.470990    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.520919    5.106279   18.145943    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.238119    7.338017   18.314446    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.988191    7.110595   18.937617    ( 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 21:28:37  -135.176105  -2.57
iter:   2 21:30:13  -135.987391  -2.98  -2.64
iter:   3 21:31:49  -135.161413  -3.24  -2.26
iter:   4 21:33:24  -135.021670  -4.23  -2.65
iter:   5 21:35:00  -135.018725c -4.68  -3.18
iter:   6 21:36:36  -135.016374c -4.86  -3.24
iter:   7 21:38:11  -135.015413c -4.78  -3.37
iter:   8 21:39:46  -135.015629c -5.11  -3.57
iter:   9 21:41:22  -135.014605c -5.47  -3.69
iter:  10 21:42:57  -135.014936c -5.65  -3.85
iter:  11 21:44:33  -135.014281c -5.97  -3.82
iter:  12 21:46:08  -135.014261c -6.33  -4.01c
iter:  13 21:47:43  -135.014195c -6.27  -4.12c
iter:  14 21:49:19  -135.014115c -6.59  -4.35c
iter:  15 21:50:54  -135.014137c -6.86  -4.48c
iter:  16 21:52:29  -135.014191c -7.23  -4.57c
iter:  17 21:54:04  -135.014128c -7.39  -4.61c
iter:  18 21:55:40  -135.014203c -7.49c -4.49c

Converged after 18 iterations.

Dipole moment: (-156.185752, 2.360497, 0.120070) |e|*Ang

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

Kinetic:       -236.418938
Potential:      +36.533231
External:        +0.000000
XC:             +69.449688
Entropy (-ST):   -2.543198
Local:           -3.306585
--------------------------
Free energy:   -136.285802
Extrapolated:  -135.014203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47996    1.42126
  0   350     -0.47137    1.38529
  0   351     -0.44848    1.28379
  0   352     -0.42615    1.17822

  1   349     -0.42615    1.17823
  1   350     -0.41396    1.11863
  1   351     -0.40325    1.06555
  1   352     -0.38343    0.96655


Fermi level: -0.39012

No gap

Forces in eV/Ang:
  0 Au   -0.00990    0.00398    0.02074
  1 Pd    0.01352   -0.02134    0.00573
  2 Pd    0.00421    0.00382   -0.00387
  3 Au    0.02784   -0.01433    0.01827
  4 Au    0.01387    0.00458    0.00618
  5 Pd    0.01298    0.00999   -0.02447
  6 Pd    0.01420   -0.00006    0.01640
  7 Pd   -0.00330   -0.00200    0.00460
  8 Pd   -0.02034    0.02113   -0.00871
  9 Pd   -0.01754   -0.01811   -0.01590
 10 Pd   -0.00962   -0.00597   -0.04688
 11 Pd    0.01727   -0.01885   -0.05975
 12 Pd    0.01967   -0.04432    0.03279
 13 Au   -0.01252   -0.00099    0.02032
 14 Pd   -0.00241   -0.03437   -0.02715
 15 Pd    0.01219    0.00458   -0.00499
 16 Pd   -0.02125   -0.00407   -0.04554
 17 Pd   -0.00771   -0.01488   -0.04687
 18 Pd   -0.02636   -0.02086   -0.01227
 19 Pd   -0.02264    0.03229   -0.00060
 20 Pd   -0.00908    0.02808   -0.04465
 21 Pd   -0.00817    0.01884   -0.05603
 22 Pd   -0.00760    0.01076   -0.05049
 23 Pd    0.01604    0.00591    0.00739
 24 Pd    0.00321   -0.01277    0.00928
 25 Au   -0.00520    0.00541    0.01214
 26 Pd   -0.00098   -0.00402    0.01217
 27 Pd   -0.00534    0.00210    0.01518
 28 Pd    0.00175   -0.02831    0.00663
 29 Pd   -0.01710   -0.00510    0.03153
 30 Pd    0.01545   -0.01612    0.01468
 31 Pd   -0.00900    0.01527    0.02273
 32 Pd   -0.02573    0.02726   -0.00626
 33 Pd    0.00397    0.01826    0.00680
 34 Au   -0.01179   -0.00108   -0.02991
 35 Pd    0.01004    0.00157    0.00130
 36 Pd    0.01821   -0.00412    0.02852
 37 Pd   -0.00910    0.01328    0.04602
 38 Pd    0.02595   -0.02621    0.03469
 39 Au    0.01743   -0.01002    0.02361
 40 Au   -0.00835    0.02710    0.01158
 41 Pd    0.00261    0.02062   -0.01353
 42 Au    0.00737    0.02594    0.01926
 43 Pd   -0.00625   -0.00853   -0.00326
 44 Pd    0.00581    0.00917    0.00598
 45 Au    0.01615   -0.00436    0.01003
 46 Pd    0.00344    0.01076    0.06606

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.305903   -0.003942   10.012691    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.133163    2.155771   10.089039    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572905    4.032426   10.849634    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.836922    1.807124   10.719253    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.273397    3.679918   11.477016    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472309    1.474119   11.596206    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958344    3.325720   12.496295    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160825    1.118463   12.486233    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693471    2.936500   13.279302    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896215    0.762041   13.250765    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379900    2.587974   14.070944    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581806    0.379463   14.075848    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072470    2.226867   14.923120    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.266075   -0.005237   14.934163    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.816500    1.835334   15.696897    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597757    4.030280   15.721100    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495811    1.460661   16.497684    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302922    3.627429   16.574677    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173352    1.119608   17.478619    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998950    3.225600   17.389825    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894290    0.774226   18.180177    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683460    2.917582   18.141413    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568849    0.417375   18.891604    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.282986    2.535028   18.881860    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876083    4.385112   10.106269    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.658359    6.565756    9.980552    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187739    8.410292   10.856089    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375696    6.236338   10.842317    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858543    8.062691   11.552431    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064135    5.882176   11.556753    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.520503    7.702914   12.466449    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763469    5.503316   12.487336    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.268483    7.317166   13.264591    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489949    5.133739   13.289231    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.975772    6.953781   14.059964    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160434    4.755597   14.091807    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682735    6.567820   14.939302    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879559    4.383449   14.942182    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386961    6.203352   15.747618    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.186516    8.447828   15.756266    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.056187    5.773323   16.682394    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.918563    8.048715   16.513912    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.791693    5.486310   17.559621    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573237    7.696144   17.477767    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.526442    5.107253   18.145053    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.240716    7.339484   18.324571    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.989225    7.128673   18.944958    ( 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 21:57:58  -135.105755  -2.61
iter:   2 21:59:33  -135.620617  -3.17  -2.77
iter:   3 22:01:08  -135.089363  -3.46  -2.36
iter:   4 22:02:43  -135.028796  -4.35  -2.81
iter:   5 22:04:17  -135.027773c -4.69  -3.26
iter:   6 22:05:53  -135.026372c -4.93  -3.31
iter:   7 22:07:28  -135.025963c -4.93  -3.44
iter:   8 22:09:04  -135.026296c -5.19  -3.64
iter:   9 22:10:39  -135.025456c -5.54  -3.72
iter:  10 22:12:14  -135.025484c -5.70  -3.90
iter:  11 22:13:49  -135.025144c -6.01  -3.96
iter:  12 22:15:24  -135.025066c -6.33  -4.11c
iter:  13 22:16:59  -135.025162c -6.39  -4.19c
iter:  14 22:18:35  -135.025004c -6.64  -4.25c
iter:  15 22:20:10  -135.025034c -6.86  -4.44c
iter:  16 22:21:45  -135.025085c -7.20  -4.51c
iter:  17 22:23:20  -135.025056c -7.42c -4.57c

Converged after 17 iterations.

Dipole moment: (-155.887390, 2.549625, 0.120179) |e|*Ang

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

Kinetic:       -235.804125
Potential:      +35.988768
External:        +0.000000
XC:             +69.365041
Entropy (-ST):   -2.537973
Local:           -3.305753
--------------------------
Free energy:   -136.294042
Extrapolated:  -135.025056

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48438    1.42993
  0   350     -0.47489    1.39049
  0   351     -0.45096    1.28467
  0   352     -0.42762    1.17426

  1   349     -0.42842    1.17812
  1   350     -0.41543    1.11456
  1   351     -0.40466    1.06117
  1   352     -0.38544    0.96515


Fermi level: -0.39241

No gap

Forces in eV/Ang:
  0 Au   -0.01258    0.00631    0.00104
  1 Pd   -0.00072    0.00240    0.00429
  2 Pd    0.00966    0.00586    0.00610
  3 Au    0.00463   -0.00479    0.02630
  4 Au    0.00988   -0.00244    0.02040
  5 Pd    0.00561    0.00540   -0.01933
  6 Pd    0.01277   -0.00753    0.00487
  7 Pd    0.01485    0.00610   -0.00611
  8 Pd    0.00439    0.00888    0.01970
  9 Pd   -0.00314   -0.01229    0.00303
 10 Pd   -0.01643   -0.00743   -0.00452
 11 Pd   -0.00623    0.00592   -0.02293
 12 Pd    0.00727   -0.00436   -0.00908
 13 Au   -0.00355    0.00010   -0.00045
 14 Pd    0.00928    0.01304   -0.02873
 15 Pd    0.00219   -0.00585   -0.01918
 16 Pd   -0.01751    0.02251    0.01069
 17 Pd   -0.02188   -0.00798   -0.01550
 18 Pd   -0.02674    0.01096   -0.02250
 19 Pd   -0.03519    0.02368   -0.00339
 20 Pd    0.00420    0.01448   -0.01892
 21 Pd    0.01911    0.01181   -0.04408
 22 Pd   -0.00189    0.01183   -0.03349
 23 Pd    0.02000    0.00903   -0.03347
 24 Pd    0.00176   -0.00322    0.02061
 25 Au   -0.01261    0.00452    0.01739
 26 Pd    0.00207   -0.01132   -0.00704
 27 Pd    0.00949   -0.00996    0.00675
 28 Pd    0.00586   -0.00942    0.00330
 29 Pd   -0.00246   -0.01455    0.02341
 30 Pd    0.01445   -0.01072   -0.00177
 31 Pd    0.00371   -0.02494   -0.00245
 32 Pd   -0.01159   -0.00020    0.01175
 33 Pd   -0.00003   -0.00172    0.01704
 34 Au    0.01386    0.00893    0.00836
 35 Pd    0.00311   -0.02226    0.02010
 36 Pd    0.00266    0.00004   -0.01028
 37 Pd    0.00151   -0.01328    0.00004
 38 Pd   -0.00744   -0.01512   -0.00500
 39 Au   -0.01070   -0.00725   -0.01832
 40 Au    0.00706    0.01718    0.01685
 41 Pd   -0.00189    0.01737    0.02855
 42 Au   -0.00381    0.02632   -0.00039
 43 Pd    0.01184    0.00189   -0.01093
 44 Pd   -0.00421   -0.00751    0.00592
 45 Au   -0.00072   -0.00475    0.00978
 46 Pd    0.00551   -0.02165    0.03028

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    33.627    33.627   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    163.699   163.699   1.2% |
Hamiltonian:                                24.486     0.117   0.0% |
 Atomic:                                     3.509     2.091   0.0% |
  XC Correction:                             1.418     1.418   0.0% |
 Calculate atomic Hamiltonians:             14.527    14.527   0.1% |
 Communicate:                                0.040     0.040   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.093     0.093   0.0% |
 XC 3D grid:                                 6.198     6.198   0.0% |
LCAO initialization:                       129.965     0.483   0.0% |
 LCAO eigensolver:                           8.514     0.002   0.0% |
  Calculate projections:                     0.093     0.093   0.0% |
  DenseAtomicCorrection:                     0.075     0.075   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.790     0.790   0.0% |
  Potential matrix:                          7.505     7.505   0.1% |
  Sum over cells:                            0.039     0.039   0.0% |
 LCAO to grid:                             118.766   118.766   0.9% |
 Set positions (LCAO WFS):                   2.202     0.513   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.123     1.123   0.0% |
  ST tci:                                    0.443     0.443   0.0% |
  mktci:                                     0.119     0.119   0.0% |
PWDescriptor:                                0.730     0.730   0.0% |
Redistribute:                                0.047     0.047   0.0% |
SCF-cycle:                               13389.586   517.041   3.7% ||
 Davidson:                               11400.305  2392.112  17.3% |------|
  Apply H:                                 963.840   946.319   6.9% |--|
   HMM T:                                   17.522    17.522   0.1% |
  Subspace diag:                          1911.389     0.043   0.0% |
   calc_h_matrix:                         1327.348   358.145   2.6% ||
    Apply H:                               969.203   950.797   6.9% |--|
     HMM T:                                 18.406    18.406   0.1% |
   diagonalize:                             29.374    29.374   0.2% |
   rotate_psi:                             554.624   554.624   4.0% |-|
  calc. matrices:                         4157.478  2232.929  16.2% |-----|
   Apply H:                               1924.550  1889.535  13.7% |----|
    HMM T:                                  35.015    35.015   0.3% |
  diagonalize:                             854.007   854.007   6.2% |-|
  rotate_psi:                             1121.479  1121.479   8.1% |--|
 Density:                                  878.759     0.009   0.0% |
  Atomic density matrices:                   2.154     2.154   0.0% |
  Mix:                                     341.713   341.713   2.5% ||
  Multipole moments:                         0.173     0.173   0.0% |
  Pseudo density:                          534.710   534.702   3.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              549.500     2.468   0.0% |
  Atomic:                                   89.355    59.777   0.4% |
   XC Correction:                           29.578    29.578   0.2% |
  Calculate atomic Hamiltonians:           318.900   318.900   2.3% ||
  Communicate:                               0.864     0.864   0.0% |
  Poisson:                                   1.587     1.587   0.0% |
  XC 3D grid:                              136.327   136.327   1.0% |
 Orthonormalize:                            43.981     0.003   0.0% |
  calc_s_matrix:                             7.510     7.510   0.1% |
  inverse-cholesky:                          0.541     0.541   0.0% |
  projections:                              24.127    24.127   0.2% |
  rotate_psi_s:                             11.801    11.801   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      58.935    58.935   0.4% |
-------------------------------------------------------------------
Total:                                             13801.078 100.0%

Memory usage: 1.31 GiB
Date: Wed Mar 22 22:23:49 2023
