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

User:   lacmarco@node438.cluster
Date:   Wed Mar 22 23:42:20 2023
Arch:   x86_64
Pid:    22835
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: -10760468.648328

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: 223.07 MiB
  Calculator: 689.54 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: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 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: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                AAu            PPd                
          Au             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Au                
          Pd                                      
                          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 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 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 Au     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 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 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 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 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 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 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 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 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 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 23:46:40  -177.522127
iter:   2 23:48:19  -169.687564  -1.29  -1.20
iter:   3 23:49:58  -179.934783  -1.48  -1.25
iter:   4 23:51:34  -157.913231  -1.48  -1.22
iter:   5 23:53:12  -148.041625  -0.69  -1.33
iter:   6 23:54:48  -143.017534  -1.64  -1.65
iter:   7 23:56:24  -140.417811  -2.15  -1.78
iter:   8 23:58:01  -140.967212  -1.82  -1.83
iter:   9 23:59:39  -137.883188  -2.55  -1.89
iter:  10 00:01:20  -137.559228  -2.69  -2.01
iter:  11 00:03:00  -137.390709  -2.80  -2.07
iter:  12 00:04:40  -137.179783  -3.12  -2.18
iter:  13 00:06:20  -137.297491c -3.16  -2.28
iter:  14 00:07:59  -137.487391c -3.06  -2.34
iter:  15 00:09:40  -137.070257  -3.46  -2.34
iter:  16 00:11:20  -136.999662  -3.72  -2.52
iter:  17 00:13:00  -136.948635c -3.93  -2.72
iter:  18 00:14:40  -136.937223c -4.04  -2.91
iter:  19 00:16:19  -136.938241c -4.37  -3.10
iter:  20 00:17:59  -136.937880c -4.62  -3.20
iter:  21 00:19:39  -136.935657c -5.01  -3.12
iter:  22 00:21:20  -136.933460c -4.95  -3.31
iter:  23 00:23:01  -136.932572c -5.35  -3.40
iter:  24 00:24:42  -136.932491c -5.71  -3.51
iter:  25 00:26:22  -136.932897c -5.90  -3.65
iter:  26 00:28:03  -136.932262c -6.29  -3.72
iter:  27 00:29:44  -136.933162c -5.70  -3.72
iter:  28 00:31:24  -136.932673c -6.35  -3.83
iter:  29 00:33:04  -136.932718c -6.41  -3.94
iter:  30 00:34:44  -136.932751c -6.58  -4.06c
iter:  31 00:36:25  -136.932549c -6.64  -4.17c
iter:  32 00:38:06  -136.932210c -6.75  -4.43c
iter:  33 00:39:49  -136.932461c -7.48c -4.23c

Converged after 33 iterations.

Dipole moment: (-157.176867, -0.169449, 0.059433) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -221.219751
Potential:      +23.646302
External:        +0.000000
XC:             +65.151171
Entropy (-ST):   -2.542147
Local:           -3.239111
--------------------------
Free energy:   -138.203535
Extrapolated:  -136.932461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41658    1.53992
  0   355     -0.40914    1.51302
  0   356     -0.37814    1.39001
  0   357     -0.34446    1.23871

  1   354     -0.34538    1.24305
  1   355     -0.33791    1.20760
  1   356     -0.32148    1.12782
  1   357     -0.30462    1.04418


Fermi level: -0.29577

No gap

Forces in eV/Ang:
  0 Au   -0.00979   -0.02098   -0.01985
  1 Pd    0.03520   -0.02563    0.38123
  2 Pd    0.15978    0.02795    0.17917
  3 Pd   -0.00378   -0.12615    0.14983
  4 Pd   -0.08338    0.06783   -0.21536
  5 Pd   -0.09238    0.17457   -0.29184
  6 Pd   -0.08415    0.02983   -0.08423
  7 Pd   -0.01504    0.06853   -0.09028
  8 Pd    0.01869    0.12664   -0.35420
  9 Pd   -0.00753   -0.11937   -0.46777
 10 Pd    0.13183    0.15233   -0.25495
 11 Au    0.10403   -0.23239   -0.32853
 12 Au   -0.38102    0.16087   -0.44031
 13 Pd    0.00802   -0.21797   -0.15897
 14 Au   -0.01779   -0.01167    0.00967
 15 Au    0.22122    0.32574   -0.19766
 16 Au    0.40490   -0.21546    0.48685
 17 Pd    0.00792    0.06522    0.02896
 18 Pd   -0.07855   -0.18073    0.52153
 19 Au   -0.05230   -0.06873    0.87236
 20 Pd    0.06683   -0.18762    0.23186
 21 Pd    0.13441   -0.09673    0.38028
 22 Pd   -0.12996    0.01460   -0.32478
 23 Pd   -0.07506    0.04136   -0.27163
 24 Au    0.00614    0.00215   -0.01492
 25 Pd    0.02841   -0.02713    0.37363
 26 Pd    0.13540   -0.01475    0.17175
 27 Pd    0.03762   -0.14677    0.16551
 28 Pd   -0.10318   -0.01749   -0.30520
 29 Pd   -0.15609    0.12770   -0.16291
 30 Pd   -0.02627   -0.12814   -0.02412
 31 Pd    0.00934    0.11114    0.05372
 32 Pd    0.01830   -0.12583   -0.12486
 33 Pd    0.11041    0.00506   -0.13485
 34 Pd   -0.01158   -0.23409   -0.07401
 35 Pd   -0.04415    0.14197   -0.01661
 36 Pd    0.03906    0.04828   -0.26130
 37 Pd   -0.11881    0.33803   -0.52901
 38 Pd   -0.03184    0.06011   -0.07399
 39 Au   -0.14464   -0.41074    0.07936
 40 Pd   -0.03605    0.07507   -0.14606
 41 Pd    0.08135   -0.26067    0.30040
 42 Au    0.06118    0.30257    0.74775
 43 Pd    0.19154   -0.06419    0.31008
 44 Pd    0.04772    0.08553    0.05131
 45 Pd   -0.10758    0.08005   -0.03982
 46 Au   -0.16689    0.10645    0.17060
 47 Pd   -0.07330    0.18780   -0.28388

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.279907   -0.002098    9.998015    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079593    2.196082   10.038123    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604085    4.033645   10.837304    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792543    1.819589   10.834370    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272548    3.671191   11.617238    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476462    1.483220   11.609589    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965250    3.300950   12.449737    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176975    1.106176   12.449132    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692383    2.944191   13.242126    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894574    0.720945   13.230769    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396475    2.580319   14.071438    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.598510    0.343202   14.064081    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.037970    2.214732   14.872289    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281688   -0.021797   14.900422    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791142    1.831037   15.736673    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.610229    4.063423   15.715940    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.526190    1.444217   16.603778    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281678    3.670930   16.557989    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170624    1.081250   17.426632    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.968435    3.291095   17.461716    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902010    0.714120   18.217052    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703955    2.921854   18.231894    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575111    0.367901   18.980775    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375787    2.569222   18.986089    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871872    4.397505    9.998508    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669285    6.593222   10.037363    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192019    8.426664   10.836562    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387055    6.214818   10.835938    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860940    8.059949   11.608253    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060463    5.875823   11.622482    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.561411    7.682443   12.455748    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769786    5.507726   12.463532    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282716    7.316233   13.265060    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496741    5.130678   13.264062    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972507    6.938967   14.089532    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174064    4.777928   14.095272    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670351    6.600763   14.890190    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859377    4.431093   14.863419    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380108    6.235505   15.728307    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.164015    8.387065   15.743642    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.072467    5.870560   16.540487    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879394    8.035632   16.585133    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.774969    5.526870   17.449255    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583191    7.688839   17.405488    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490472    5.138725   18.198997    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270128    7.336822   18.189884    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.161790    4.774376   19.030313    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.966336    6.981156   18.984865    ( 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 00:42:20  -150.706412  -1.27
iter:   2 00:44:04  -203.472414  -1.02  -1.71
iter:   3 00:45:51  -143.529396  -1.70  -1.34
iter:   4 00:47:35  -138.406314  -2.10  -1.95
iter:   5 00:49:22  -137.698661  -2.80  -2.23
iter:   6 00:51:09  -137.503421  -2.58  -2.39
iter:   7 00:52:54  -137.536429c -3.38  -2.50
iter:   8 00:54:41  -137.364120c -3.57  -2.48
iter:   9 00:56:27  -137.294363c -3.97  -2.66
iter:  10 00:58:14  -137.285262c -3.96  -2.83
iter:  11 00:59:59  -137.282148c -4.60  -2.96
iter:  12 01:01:46  -137.276874c -4.80  -3.03
iter:  13 01:03:32  -137.276116c -4.34  -3.14
iter:  14 01:05:18  -137.276692c -4.82  -3.34
iter:  15 01:07:04  -137.276293c -5.31  -3.29
iter:  16 01:08:50  -137.274598c -5.42  -3.45
iter:  17 01:10:37  -137.274138c -5.04  -3.46
iter:  18 01:12:26  -137.273994c -5.47  -3.71
iter:  19 01:14:16  -137.273598c -5.82  -3.75
iter:  20 01:16:06  -137.273052c -5.91  -3.87
iter:  21 01:17:56  -137.273441c -6.49  -4.02c
iter:  22 01:19:46  -137.272955c -6.54  -4.02c
iter:  23 01:21:34  -137.273300c -6.71  -4.17c
iter:  24 01:23:23  -137.273148c -6.80  -4.18c
iter:  25 01:25:12  -137.273123c -7.05  -4.43c
iter:  26 01:27:00  -137.273120c -7.10  -4.54c
iter:  27 01:28:47  -137.273275c -7.30  -4.65c
iter:  28 01:30:35  -137.273111c -7.50c -4.53c

Converged after 28 iterations.

Dipole moment: (-159.063644, 0.152201, 0.045464) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -231.789574
Potential:      +32.836799
External:        +0.000000
XC:             +66.178111
Entropy (-ST):   -2.544096
Local:           -3.226400
--------------------------
Free energy:   -138.545160
Extrapolated:  -137.273111

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42072    1.53191
  0   355     -0.41100    1.49620
  0   356     -0.37879    1.36548
  0   357     -0.34893    1.22972

  1   354     -0.35152    1.24193
  1   355     -0.34166    1.19502
  1   356     -0.32383    1.10794
  1   357     -0.31123    1.04537


Fermi level: -0.30215

No gap

Forces in eV/Ang:
  0 Au    0.02607   -0.05174    0.02078
  1 Pd    0.03566   -0.02981    0.20533
  2 Pd    0.03666    0.03215    0.00754
  3 Pd    0.02349   -0.01094   -0.03451
  4 Pd    0.00527    0.04305   -0.17920
  5 Pd   -0.01305    0.03941   -0.23409
  6 Pd   -0.04796    0.11324   -0.09037
  7 Pd   -0.12333   -0.06419   -0.10230
  8 Pd    0.00654   -0.01522   -0.00700
  9 Pd    0.00575   -0.06101    0.05025
 10 Pd   -0.14532   -0.02142   -0.08012
 11 Au   -0.04272    0.09755    0.02427
 12 Au    0.10581   -0.04517    0.19555
 13 Pd    0.00147   -0.02442   -0.03886
 14 Au   -0.04774    0.06847   -0.03878
 15 Au   -0.14468   -0.05149    0.03636
 16 Au    0.00769   -0.04297   -0.28133
 17 Pd    0.13377    0.01854   -0.00340
 18 Pd    0.18191   -0.06419    0.21954
 19 Au    0.07968   -0.07196    0.28517
 20 Pd   -0.01983   -0.04908    0.06773
 21 Pd    0.03950    0.03256    0.06750
 22 Pd   -0.09467   -0.03010   -0.02087
 23 Pd   -0.00595    0.11152    0.01054
 24 Au    0.04724   -0.00735    0.03712
 25 Pd    0.02864   -0.04241    0.21443
 26 Pd   -0.01439   -0.05653   -0.02146
 27 Pd    0.03082   -0.02344    0.01451
 28 Pd   -0.01701   -0.04875   -0.24838
 29 Pd   -0.04227    0.01987   -0.15886
 30 Pd    0.04318    0.01798   -0.09671
 31 Pd   -0.04749    0.05543   -0.08648
 32 Pd    0.00366   -0.01275   -0.05497
 33 Pd    0.06992    0.02417   -0.06716
 34 Pd   -0.02185    0.05720   -0.08397
 35 Pd   -0.07353    0.10606   -0.06672
 36 Pd   -0.01840   -0.01049    0.05819
 37 Pd    0.01104   -0.01162    0.10252
 38 Pd   -0.05755   -0.00219   -0.04068
 39 Au    0.01473    0.19571   -0.09254
 40 Pd    0.07803   -0.21816    0.00536
 41 Pd    0.09103   -0.00090   -0.13910
 42 Au    0.10018   -0.14338    0.29713
 43 Pd    0.14156   -0.11572    0.18102
 44 Pd    0.01526    0.03590    0.03968
 45 Pd   -0.06617   -0.00841    0.07959
 46 Au   -0.13748    0.16365    0.11663
 47 Pd   -0.17583    0.09778   -0.03337

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.282603   -0.008467    9.999860    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084505    2.192071   10.070904    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.612249    4.037978   10.842668    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795099    1.815176   10.834249    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271042    3.677759   11.591584    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472662    1.492066   11.575813    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957716    3.314484   12.437414    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162675    1.100657   12.435310    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693592    2.945663   13.232413    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895034    0.711052   13.224658    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383392    2.581739   14.055972    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.596308    0.348360   14.058545    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.040315    2.213686   14.883271    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282056   -0.030044   14.892031    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.785305    1.838472   15.732539    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.599470    4.065816   15.715065    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.537258    1.433939   16.584287    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296977    3.674667   16.558335    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189179    1.069452   17.464552    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976111    3.281241   17.515882    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901455    0.703853   18.230538    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711800    2.923093   18.249093    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561150    0.364871   18.970238    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373225    2.582852   18.980436    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.877359    4.396730   10.002321    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673234    6.587752   10.070980    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.193806    8.419912   10.838467    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391482    6.208475   10.841745    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856421    8.054006   11.572528    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051760    5.881284   11.600446    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.565623    7.681245   12.444224    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764660    5.516783   12.455122    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283590    7.311624   13.255710    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.507415    5.133533   13.253083    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969748    6.939526   14.078189    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.164651    4.793476   14.087322    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669258    6.600794   14.890176    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857630    4.438296   14.861664    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372810    6.236772   15.721851    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.162033    8.398810   15.735195    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080366    5.847826   16.537413    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891719    8.028963   16.576999    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.787819    5.518307   17.501632    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.603996    7.674160   17.433733    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493396    5.144932   18.204769    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.259949    7.337890   18.197865    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.142068    4.795531   19.047775    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.944642    6.996924   18.973946    ( 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 01:33:08  -145.284264  -1.77
iter:   2 01:34:55  -187.439068  -1.17  -1.81
iter:   3 01:36:41  -141.503110  -1.78  -1.42
iter:   4 01:38:25  -137.940468  -2.33  -2.08
iter:   5 01:40:11  -137.581682  -3.09  -2.50
iter:   6 01:41:58  -137.494224  -3.56  -2.64
iter:   7 01:43:48  -137.469765c -3.46  -2.73
iter:   8 01:45:38  -137.404253c -4.44  -2.71
iter:   9 01:47:27  -137.392610c -4.00  -2.97
iter:  10 01:49:15  -137.390556c -4.62  -3.16
iter:  11 01:51:03  -137.388673c -5.10  -3.25
iter:  12 01:52:51  -137.387688c -4.79  -3.33
iter:  13 01:54:41  -137.387963c -5.23  -3.50
iter:  14 01:56:31  -137.386793c -5.46  -3.59
iter:  15 01:58:19  -137.386549c -5.75  -3.59
iter:  16 02:00:06  -137.386251c -5.82  -3.82
iter:  17 02:01:51  -137.386662c -5.92  -3.93
iter:  18 02:03:35  -137.386517c -6.40  -3.98
iter:  19 02:05:20  -137.386200c -6.32  -4.11c
iter:  20 02:07:06  -137.386360c -6.85  -4.36c
iter:  21 02:08:51  -137.386110c -6.86  -4.33c
iter:  22 02:10:38  -137.386214c -7.34  -4.48c
iter:  23 02:12:25  -137.386194c -7.42c -4.57c

Converged after 23 iterations.

Dipole moment: (-159.072409, -0.026228, 0.039654) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -236.120399
Potential:      +36.355342
External:        +0.000000
XC:             +66.888169
Entropy (-ST):   -2.534069
Local:           -3.242272
--------------------------
Free energy:   -138.653229
Extrapolated:  -137.386194

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42636    1.52309
  0   355     -0.41700    1.48829
  0   356     -0.38225    1.34525
  0   357     -0.35483    1.21934

  1   354     -0.35855    1.23698
  1   355     -0.34822    1.18767
  1   356     -0.33045    1.10073
  1   357     -0.31961    1.04682


Fermi level: -0.31024

No gap

Forces in eV/Ang:
  0 Au    0.03189   -0.05723   -0.05753
  1 Pd    0.04138   -0.03924    0.02986
  2 Pd   -0.01856    0.00874   -0.05128
  3 Pd    0.01332    0.01098   -0.04703
  4 Pd    0.02700   -0.00592   -0.08726
  5 Pd   -0.01602   -0.02892   -0.13341
  6 Pd   -0.03978    0.04709    0.10949
  7 Pd   -0.06004    0.00824    0.09300
  8 Pd   -0.04869    0.00000    0.02703
  9 Pd   -0.02131    0.03578    0.05028
 10 Pd   -0.00618   -0.00448   -0.04605
 11 Au   -0.04024    0.02947   -0.10793
 12 Au    0.01155    0.03073    0.07926
 13 Pd    0.00506    0.03055    0.00023
 14 Au   -0.01291    0.05687    0.05787
 15 Au   -0.05936   -0.06833    0.07084
 16 Au    0.03959    0.01328   -0.12250
 17 Pd    0.05125   -0.04063   -0.01105
 18 Pd    0.04309    0.01991    0.09520
 19 Au    0.03772   -0.01906    0.18102
 20 Pd    0.00755    0.01548   -0.02514
 21 Pd    0.04893   -0.03349   -0.02257
 22 Pd   -0.01441    0.00206   -0.04301
 23 Pd   -0.00747    0.04226   -0.04092
 24 Au    0.05099   -0.01912   -0.01235
 25 Pd    0.04639   -0.04265    0.00183
 26 Pd   -0.03814   -0.02718   -0.07639
 27 Pd    0.02379    0.02483   -0.08990
 28 Pd    0.01259    0.02193   -0.10005
 29 Pd    0.01694   -0.01599   -0.11607
 30 Pd   -0.02910    0.07590    0.04496
 31 Pd   -0.04940   -0.00176    0.04446
 32 Pd   -0.00176    0.05561   -0.00018
 33 Pd   -0.04422    0.00202    0.03005
 34 Pd   -0.00052    0.07460   -0.06041
 35 Pd   -0.00416   -0.05397   -0.05653
 36 Pd   -0.03323   -0.01147    0.07600
 37 Pd   -0.00366   -0.04845    0.12787
 38 Pd    0.01608   -0.00912    0.00310
 39 Au    0.05894    0.01759    0.01632
 40 Pd    0.06797   -0.05815    0.02914
 41 Pd    0.03614   -0.03685   -0.13384
 42 Au   -0.00561   -0.07060    0.14876
 43 Pd    0.00454    0.00304    0.07368
 44 Pd    0.02155   -0.03677    0.00888
 45 Pd    0.02382   -0.02047    0.00192
 46 Au   -0.05826    0.10473    0.06717
 47 Pd   -0.12662    0.01868   -0.01907

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.288120   -0.019364    9.991877    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092727    2.184595   10.091452    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.614316    4.041134   10.839172    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797919    1.813735   10.829068    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273483    3.680036   11.567123    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467882    1.493034   11.540802    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948220    3.326569   12.448031    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148591    1.100678   12.442908    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687121    2.947662   13.228770    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891994    0.711352   13.224387    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379330    2.583362   14.040731    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.590842    0.351819   14.036958    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.038419    2.219674   14.893687    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283021   -0.031064   14.887209    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.781118    1.849320   15.739633    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.589500    4.060463   15.722817    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.551720    1.429694   16.565037    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310050    3.670822   16.557179    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201221    1.066034   17.498128    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.983773    3.274123   17.571909    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903136    0.700257   18.234389    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.723330    2.917516   18.256376    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552528    0.364256   18.956397    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370341    2.594400   18.969269    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.886855    4.393681   10.001709    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681765    6.579238   10.087639    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190441    8.413344   10.829971    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396985    6.208128   10.832600    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855443    8.054879   11.541541    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049304    5.882385   11.573677    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.562572    7.690429   12.446389    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755706    5.521064   12.459234    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283860    7.316643   13.250881    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.506056    5.134912   13.251976    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968548    6.947918   14.064428    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160156    4.792806   14.076010    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664460    6.599689   14.898251    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855089    4.437719   14.873593    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372174    6.236591   15.719130    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.168263    8.400823   15.735475    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092720    5.832043   16.538876    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.902368    8.018154   16.557996    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.792316    5.508426   17.550853    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.614344    7.668596   17.458238    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498151    5.142772   18.208734    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.258533    7.336209   18.200545    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.124539    4.819669   19.065842    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.917493    7.007491   18.963945    ( 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 02:14:59  -139.247368  -2.04
iter:   2 02:16:47  -146.307938  -1.91  -2.11
iter:   3 02:18:35  -138.722657  -2.33  -1.83
iter:   4 02:20:23  -137.529032  -3.05  -2.27
iter:   5 02:22:11  -137.472158  -3.57  -2.81
iter:   6 02:23:56  -137.455973c -3.92  -2.91
iter:   7 02:25:43  -137.449382c -4.58  -3.10
iter:   8 02:27:30  -137.446290c -4.56  -3.18
iter:   9 02:29:17  -137.445332c -4.93  -3.30
iter:  10 02:31:04  -137.445202c -5.10  -3.40
iter:  11 02:32:51  -137.453519c -5.13  -3.47
iter:  12 02:34:38  -137.443826c -5.01  -3.27
iter:  13 02:36:24  -137.443582c -5.95  -3.65
iter:  14 02:38:11  -137.443372c -6.11  -3.78
iter:  15 02:39:58  -137.443139c -6.00  -3.87
iter:  16 02:41:44  -137.443125c -6.16  -4.06c
iter:  17 02:43:31  -137.443692c -6.52  -4.25c
iter:  18 02:45:17  -137.443165c -6.91  -4.06c
iter:  19 02:47:03  -137.443319c -7.04  -4.30c
iter:  20 02:48:49  -137.443336c -7.11  -4.42c
iter:  21 02:50:35  -137.443365c -7.28  -4.53c
iter:  22 02:52:21  -137.443393c -7.57c -4.63c

Converged after 22 iterations.

Dipole moment: (-158.746482, 0.310027, 0.036928) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -240.319450
Potential:      +39.779398
External:        +0.000000
XC:             +67.592900
Entropy (-ST):   -2.522272
Local:           -3.235105
--------------------------
Free energy:   -138.704529
Extrapolated:  -137.443393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43443    1.51635
  0   355     -0.42612    1.48522
  0   356     -0.38777    1.32570
  0   357     -0.36283    1.21016

  1   354     -0.36777    1.23366
  1   355     -0.35788    1.18637
  1   356     -0.33865    1.09215
  1   357     -0.32907    1.04452


Fermi level: -0.32016

No gap

Forces in eV/Ang:
  0 Au    0.03015   -0.02568   -0.03398
  1 Pd    0.03764   -0.03806   -0.02396
  2 Pd   -0.01511   -0.00817   -0.03057
  3 Pd   -0.02070    0.01991   -0.02285
  4 Pd   -0.00786   -0.01231   -0.03085
  5 Pd    0.00810   -0.02110   -0.06661
  6 Pd    0.00434   -0.00370    0.06846
  7 Pd   -0.00070    0.01991    0.03949
  8 Pd   -0.03493    0.00689    0.02045
  9 Pd   -0.04775    0.07768    0.00305
 10 Pd   -0.01119    0.01671   -0.03712
 11 Au   -0.02882    0.04478   -0.06592
 12 Au    0.01345   -0.01683    0.08785
 13 Pd    0.01128    0.02028    0.06432
 14 Au    0.00624   -0.02965    0.05291
 15 Au    0.03263   -0.00779    0.04513
 16 Au    0.01024   -0.01492   -0.04956
 17 Pd    0.01517   -0.00144    0.01322
 18 Pd   -0.01543    0.03415   -0.00212
 19 Au   -0.03269    0.03589    0.11266
 20 Pd    0.02300    0.03756   -0.04910
 21 Pd    0.02427   -0.04211   -0.02712
 22 Pd    0.02784   -0.00863   -0.05875
 23 Pd    0.02215   -0.00674   -0.02016
 24 Au    0.02324   -0.03660    0.00638
 25 Pd    0.04625   -0.02803   -0.07451
 26 Pd   -0.02100    0.01284   -0.04568
 27 Pd   -0.00346    0.02122   -0.05225
 28 Pd   -0.00830    0.02575   -0.03330
 29 Pd    0.03464   -0.01308   -0.05660
 30 Pd   -0.01553    0.01084    0.02471
 31 Pd   -0.02560   -0.01215    0.06009
 32 Pd   -0.00304    0.01796   -0.00597
 33 Pd   -0.06943    0.01568    0.01740
 34 Pd   -0.02216   -0.00412   -0.04804
 35 Pd    0.01471   -0.00764   -0.03107
 36 Pd   -0.00428   -0.01603    0.06889
 37 Pd   -0.01192   -0.00034    0.11306
 38 Pd    0.03780   -0.03052    0.01671
 39 Au    0.02807   -0.01996    0.04066
 40 Pd    0.02264   -0.00386    0.00790
 41 Pd    0.01824   -0.01319   -0.05686
 42 Au   -0.03426    0.00682    0.05794
 43 Pd   -0.05870    0.03540   -0.00677
 44 Pd   -0.00335   -0.03131   -0.01843
 45 Pd    0.01630    0.00512   -0.03722
 46 Au    0.00572    0.00242    0.03080
 47 Pd   -0.02186   -0.01137   -0.00083

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.294737   -0.027642    9.984768    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101760    2.175906   10.100793    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.614501    4.041709   10.834918    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796126    1.815225   10.824384    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272586    3.680230   11.550091    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466804    1.492156   11.513651    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944506    3.332173   12.458895    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141625    1.102743   12.448259    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680264    2.949789   13.228274    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884035    0.720967   13.222752    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374230    2.586884   14.027318    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.584704    0.360082   14.019123    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.039623    2.219008   14.911151    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285075   -0.030289   14.893537    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.779687    1.849450   15.748861    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.589827    4.058778   15.731311    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.560326    1.423878   16.549183    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319060    3.670306   16.558936    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205812    1.067576   17.515783    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.982487    3.275413   17.617027    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907086    0.702534   18.231151    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.732071    2.909641   18.258405    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551284    0.362238   18.940965    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372188    2.599432   18.961415    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.894163    4.387171   10.003178    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691982    6.571466   10.088424    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186901    8.412034   10.821324    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398988    6.209730   10.823507    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.852872    8.057829   11.520159    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051832    5.882020   11.552896    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.560105    7.694280   12.448493    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748299    5.522419   12.467933    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283683    7.319697   13.246575    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497498    5.138211   13.251929    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964339    6.949439   14.050927    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159176    4.794670   14.066513    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.662279    6.597061   14.910441    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852012    4.439481   14.892699    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376202    6.232324   15.719474    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.173647    8.399901   15.740184    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101156    5.822674   16.539637    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.910698    8.011274   16.542933    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.791055    5.505483   17.585225    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.612886    7.669363   17.470321    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.499684    5.138788   18.208326    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.258432    7.336830   18.197201    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.116218    4.831305   19.079360    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.902026    7.012216   18.958304    ( 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 02:54:52  -138.279063  -2.33
iter:   2 02:56:37  -140.602971  -2.35  -2.27
iter:   3 02:58:23  -138.333423  -2.64  -2.08
iter:   4 03:00:08  -137.536827  -3.42  -2.30
iter:   5 03:01:53  -137.478564  -4.09  -2.87
iter:   6 03:03:37  -137.472661c -4.51  -3.12
iter:   7 03:05:19  -137.467315c -4.50  -3.23
iter:   8 03:07:01  -137.466696c -4.99  -3.40
iter:   9 03:08:43  -137.466349c -5.35  -3.49
iter:  10 03:10:26  -137.466099c -5.50  -3.61
iter:  11 03:12:09  -137.468316c -5.42  -3.67
iter:  12 03:13:52  -137.465922c -5.92  -3.60
iter:  13 03:15:35  -137.465918c -6.35  -3.91
iter:  14 03:17:18  -137.465716c -6.26  -4.00
iter:  15 03:19:01  -137.465636c -6.22  -4.14c
iter:  16 03:20:44  -137.465670c -6.70  -4.34c
iter:  17 03:22:27  -137.465663c -7.11  -4.39c
iter:  18 03:24:10  -137.465694c -7.26  -4.46c
iter:  19 03:25:54  -137.465569c -7.17  -4.52c
iter:  20 03:27:38  -137.465701c -7.49c -4.48c

Converged after 20 iterations.

Dipole moment: (-158.096328, 0.809638, 0.037204) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -242.870140
Potential:      +41.839989
External:        +0.000000
XC:             +68.056942
Entropy (-ST):   -2.514685
Local:           -3.235149
--------------------------
Free energy:   -138.723044
Extrapolated:  -137.465701

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44017    1.51331
  0   355     -0.43225    1.48354
  0   356     -0.39184    1.31449
  0   357     -0.36772    1.20210

  1   354     -0.37374    1.23082
  1   355     -0.36442    1.18622
  1   356     -0.34356    1.08392
  1   357     -0.33595    1.04607


Fermi level: -0.32673

No gap

Forces in eV/Ang:
  0 Au    0.01494    0.00207   -0.00979
  1 Pd    0.00888   -0.01053   -0.03934
  2 Pd   -0.00906   -0.01559    0.00532
  3 Pd   -0.00660    0.00821    0.00475
  4 Pd   -0.00727   -0.00272    0.01857
  5 Pd    0.01295   -0.01471    0.00143
  6 Pd   -0.00136   -0.01858    0.04238
  7 Pd    0.01576    0.02039    0.02149
  8 Pd   -0.01489    0.02084    0.02756
  9 Pd   -0.03582    0.03737    0.00110
 10 Pd    0.02676    0.02787   -0.00486
 11 Au   -0.00708   -0.01163   -0.03634
 12 Au   -0.01224    0.00292    0.03476
 13 Pd    0.00815   -0.01659    0.02617
 14 Au    0.01923   -0.01253    0.01768
 15 Au    0.03042   -0.00664    0.00509
 16 Au   -0.01094    0.02497   -0.00171
 17 Pd   -0.01422    0.01020   -0.00057
 18 Pd   -0.03756    0.02511   -0.05014
 19 Au   -0.02336    0.03737    0.03948
 20 Pd    0.01641    0.02186   -0.03054
 21 Pd   -0.00273   -0.01344   -0.03408
 22 Pd    0.04150   -0.01620   -0.03105
 23 Pd    0.02440   -0.04464   -0.00877
 24 Au    0.00631   -0.02269    0.01828
 25 Pd    0.00779   -0.01218   -0.05526
 26 Pd    0.00888    0.01326   -0.00138
 27 Pd   -0.00311   -0.00541    0.00008
 28 Pd   -0.00106    0.00911    0.02392
 29 Pd    0.01551   -0.00951   -0.00890
 30 Pd   -0.01748   -0.01277    0.01773
 31 Pd    0.00536   -0.00192    0.01987
 32 Pd   -0.01096    0.00351    0.00125
 33 Pd   -0.03590    0.01468    0.00711
 34 Pd   -0.01156    0.00357   -0.01023
 35 Pd    0.00622   -0.02416   -0.00317
 36 Pd    0.01069    0.01336    0.01569
 37 Pd    0.01069   -0.01255    0.06452
 38 Pd    0.03062   -0.00790    0.00129
 39 Au    0.00983   -0.04858   -0.00323
 40 Pd   -0.01861    0.04088    0.00253
 41 Pd   -0.02207   -0.00789   -0.01128
 42 Au   -0.01929    0.02149   -0.00434
 43 Pd   -0.03689    0.00742   -0.04811
 44 Pd   -0.00974    0.00299   -0.01942
 45 Pd   -0.00906    0.00454   -0.03978
 46 Au    0.01279   -0.02497    0.01386
 47 Pd    0.04073   -0.00382    0.00571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.297222   -0.028415    9.983043    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103772    2.173746   10.097396    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.613353    4.040077   10.834787    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795269    1.816493   10.824045    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271824    3.679976   11.550146    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468274    1.490248   11.510660    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943962    3.331007   12.464599    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142273    1.104903   12.450998    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677868    2.952075   13.231916    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.879196    0.726190   13.223691    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375935    2.590047   14.025528    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.582929    0.360421   14.013859    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.039436    2.218791   14.918387    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286201   -0.031776   14.897318    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.781564    1.848279   15.751658    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.592410    4.057122   15.733247    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.559298    1.426281   16.545477    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318863    3.671368   16.559007    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202845    1.070654   17.511828    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.980072    3.279635   17.625655    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909162    0.705397   18.227201    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.732576    2.907587   18.254358    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555723    0.360066   18.936347    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375249    2.595254   18.960135    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.895787    4.383898   10.005555    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693985    6.569183   10.082372    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187241    8.413228   10.819892    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398879    6.209467   10.822336    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.852592    8.059019   11.520272    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053974    5.880759   11.549456    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558093    7.693510   12.450388    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747944    5.522343   12.470681    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282414    7.320570   13.246282    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492608    5.140293   13.252713    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.962528    6.950580   14.048191    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159595    4.792310   14.064958    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663129    6.598157   14.914158    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853135    4.437641   14.903258    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379924    6.230861   15.719647    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.175612    8.395768   15.739855    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.100278    5.825384   16.540268    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.909273    8.010137   16.539083    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.788994    5.506571   17.588054    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.608727    7.669991   17.466253    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498709    5.138684   18.206141    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.257352    7.337246   18.192721    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.116612    4.830074   19.082439    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.904520    7.012288   18.958744    ( 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 03:30:08  -137.913228  -3.22
iter:   2 03:31:51  -145.140720  -2.28  -2.39
iter:   3 03:33:32  -137.825439  -2.79  -1.86
iter:   4 03:35:17  -137.507165  -3.58  -2.55
iter:   5 03:36:59  -137.472795c -4.19  -3.03
iter:   6 03:38:43  -137.473289c -5.15  -3.54
iter:   7 03:40:26  -137.472069c -5.27  -3.57
iter:   8 03:42:09  -137.471061c -5.54  -3.74
iter:   9 03:43:53  -137.471277c -6.03  -3.87
iter:  10 03:45:36  -137.471028c -6.35  -4.08c
iter:  11 03:47:18  -137.471232c -6.44  -4.17c
iter:  12 03:49:01  -137.471015c -6.76  -4.15c
iter:  13 03:50:43  -137.471013c -7.00  -4.35c
iter:  14 03:52:26  -137.470903c -6.95  -4.42c
iter:  15 03:54:09  -137.470986c -7.49c -4.70c

Converged after 15 iterations.

Dipole moment: (-157.675481, 1.138020, 0.038439) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -243.199226
Potential:      +42.117385
External:        +0.000000
XC:             +68.089830
Entropy (-ST):   -2.514928
Local:           -3.221511
--------------------------
Free energy:   -138.728451
Extrapolated:  -137.470986

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44130    1.51487
  0   355     -0.43344    1.48539
  0   356     -0.39262    1.31484
  0   357     -0.36827    1.20139

  1   354     -0.37401    1.22876
  1   355     -0.36558    1.18847
  1   356     -0.34392    1.08226
  1   357     -0.33722    1.04888


Fermi level: -0.32743

No gap

Forces in eV/Ang:
  0 Au    0.00566    0.00056    0.00440
  1 Pd   -0.00120   -0.00000   -0.01529
  2 Pd    0.00381   -0.01234    0.00841
  3 Pd    0.00700   -0.00590    0.00998
  4 Pd   -0.00170   -0.00016    0.00405
  5 Pd    0.00719   -0.00266   -0.00340
  6 Pd   -0.00537   -0.00405    0.01681
  7 Pd    0.00274    0.00692    0.00226
  8 Pd   -0.00169    0.01161    0.00990
  9 Pd   -0.01742    0.01235    0.00052
 10 Pd    0.01004    0.00777   -0.00767
 11 Au    0.00419    0.00007   -0.00879
 12 Au   -0.00402   -0.00162    0.01993
 13 Pd   -0.00307   -0.00491    0.00008
 14 Au   -0.00199   -0.01265   -0.00284
 15 Au    0.01662    0.01923   -0.01019
 16 Au   -0.00456    0.00393   -0.00684
 17 Pd   -0.00749    0.02021    0.01327
 18 Pd   -0.00918   -0.00166   -0.02897
 19 Au   -0.00901    0.01408    0.02399
 20 Pd    0.00162   -0.00234   -0.00684
 21 Pd    0.00953   -0.00523   -0.00204
 22 Pd    0.02683   -0.00947   -0.01831
 23 Pd    0.00817   -0.02710   -0.00370
 24 Au   -0.00176   -0.01037    0.01355
 25 Pd    0.00119   -0.00406   -0.01868
 26 Pd    0.01273   -0.00003    0.00408
 27 Pd   -0.00057   -0.00762    0.00399
 28 Pd   -0.00183   -0.00392    0.00165
 29 Pd    0.00186   -0.00202   -0.00622
 30 Pd   -0.00055   -0.01038   -0.01546
 31 Pd   -0.00287    0.00299    0.00905
 32 Pd   -0.00579   -0.00734   -0.01170
 33 Pd   -0.00884    0.00792    0.00327
 34 Pd   -0.00435   -0.01853   -0.01070
 35 Pd    0.00780    0.00235   -0.00084
 36 Pd    0.00005   -0.00027    0.00387
 37 Pd    0.00068    0.01265    0.03377
 38 Pd    0.00732   -0.01139   -0.01139
 39 Au   -0.00028   -0.00899   -0.01317
 40 Pd   -0.01462    0.01216    0.00698
 41 Pd   -0.00912   -0.00038   -0.00464
 42 Au   -0.00121    0.01062   -0.00868
 43 Pd   -0.00990    0.00247   -0.03095
 44 Pd    0.00407    0.00046    0.00288
 45 Pd   -0.00255    0.00439   -0.00987
 46 Au   -0.00996    0.00024    0.01410
 47 Pd    0.01226    0.01277    0.00873

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.558    34.558   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    177.391   177.391   1.2% |
Hamiltonian:                                26.177     0.128   0.0% |
 Atomic:                                     5.009     3.122   0.0% |
  XC Correction:                             1.887     1.887   0.0% |
 Calculate atomic Hamiltonians:             14.507    14.507   0.1% |
 Communicate:                                0.163     0.163   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 6.295     6.295   0.0% |
LCAO initialization:                       144.877     0.410   0.0% |
 LCAO eigensolver:                           8.680     0.004   0.0% |
  Calculate projections:                     0.098     0.098   0.0% |
  DenseAtomicCorrection:                     0.083     0.083   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.960     0.960   0.0% |
  Potential matrix:                          7.470     7.470   0.0% |
  Sum over cells:                            0.053     0.053   0.0% |
 LCAO to grid:                             133.906   133.906   0.9% |
 Set positions (LCAO WFS):                   1.880     0.453   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.944     0.944   0.0% |
  ST tci:                                    0.385     0.385   0.0% |
  mktci:                                     0.096     0.096   0.0% |
PWDescriptor:                                0.652     0.652   0.0% |
Redistribute:                                0.055     0.055   0.0% |
SCF-cycle:                               14689.787   459.698   3.0% ||
 Davidson:                               12645.229  2612.247  17.3% |------|
  Apply H:                                1114.957  1096.584   7.2% |--|
   HMM T:                                   18.373    18.373   0.1% |
  Subspace diag:                          2136.861     0.046   0.0% |
   calc_h_matrix:                         1501.835   383.268   2.5% ||
    Apply H:                              1118.566  1098.813   7.3% |--|
     HMM T:                                 19.753    19.753   0.1% |
   diagonalize:                             31.136    31.136   0.2% |
   rotate_psi:                             603.844   603.844   4.0% |-|
  calc. matrices:                         4582.398  2423.030  16.0% |-----|
   Apply H:                               2159.368  2124.489  14.0% |-----|
    HMM T:                                  34.879    34.879   0.2% |
  diagonalize:                            1017.143  1017.143   6.7% |--|
  rotate_psi:                             1181.623  1181.623   7.8% |--|
 Density:                                  966.472     0.009   0.0% |
  Atomic density matrices:                   2.242     2.242   0.0% |
  Mix:                                     354.027   354.027   2.3% ||
  Multipole moments:                         0.164     0.164   0.0% |
  Pseudo density:                          610.030   610.021   4.0% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              569.913     2.754   0.0% |
  Atomic:                                  109.503    66.610   0.4% |
   XC Correction:                           42.893    42.893   0.3% |
  Calculate atomic Hamiltonians:           314.456   314.456   2.1% ||
  Communicate:                               1.685     1.685   0.0% |
  Poisson:                                   1.645     1.645   0.0% |
  XC 3D grid:                              139.869   139.869   0.9% |
 Orthonormalize:                            48.475     0.004   0.0% |
  calc_s_matrix:                             8.231     8.231   0.1% |
  inverse-cholesky:                          0.596     0.596   0.0% |
  projections:                              26.536    26.536   0.2% |
  rotate_psi_s:                             13.108    13.108   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      65.066    65.066   0.4% |
-------------------------------------------------------------------
Total:                                             15138.565 100.0%

Memory usage: 1.33 GiB
Date: Thu Mar 23 03:54:39 2023
