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

User:   lacmarco@node051.cluster
Date:   Wed Mar 22 22:42:51 2023
Arch:   x86_64
Pid:    49876
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -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: 224.58 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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 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 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 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 Au     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 Au     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 Au    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 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 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 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     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 22:47:09  -178.980809
iter:   2 22:48:37  -167.058668  -1.26  -1.20
iter:   3 22:50:06  -168.132572  -1.54  -1.27
iter:   4 22:51:34  -179.703247  -1.07  -1.27
iter:   5 22:53:04  -158.189477  -0.68  -1.27
iter:   6 22:54:33  -147.678113  -1.62  -1.64
iter:   7 22:56:03  -140.535917  -1.76  -1.76
iter:   8 22:57:32  -139.055313  -2.21  -1.82
iter:   9 22:59:01  -139.615430  -2.11  -1.92
iter:  10 23:00:29  -138.296992  -2.73  -2.01
iter:  11 23:01:57  -138.057714  -2.96  -2.10
iter:  12 23:03:26  -137.876569  -2.86  -2.16
iter:  13 23:04:56  -137.769519c -3.07  -2.23
iter:  14 23:06:25  -137.754274c -3.09  -2.30
iter:  15 23:07:53  -137.744115c -3.54  -2.32
iter:  16 23:09:24  -137.807323c -3.66  -2.39
iter:  17 23:10:52  -137.664833c -3.65  -2.37
iter:  18 23:12:21  -137.655218c -3.62  -2.53
iter:  19 23:13:49  -137.652430c -3.97  -2.64
iter:  20 23:15:20  -137.643773c -4.10  -2.72
iter:  21 23:16:49  -137.641761c -4.40  -2.81
iter:  22 23:18:19  -137.666852c -4.41  -2.89
iter:  23 23:19:50  -137.637579c -4.44  -2.83
iter:  24 23:21:19  -137.629457c -4.67  -2.97
iter:  25 23:22:48  -137.628306c -4.72  -3.15
iter:  26 23:24:16  -137.626620c -5.17  -3.27
iter:  27 23:25:44  -137.625102c -5.11  -3.38
iter:  28 23:27:13  -137.627415c -5.45  -3.50
iter:  29 23:28:42  -137.624179c -5.56  -3.41
iter:  30 23:30:10  -137.623426c -5.59  -3.62
iter:  31 23:31:38  -137.623299c -6.16  -3.88
iter:  32 23:33:06  -137.623168c -6.47  -3.99
iter:  33 23:34:36  -137.623077c -6.27  -4.07c
iter:  34 23:36:06  -137.623776c -6.56  -4.20c
iter:  35 23:37:35  -137.623171c -6.54  -4.02c
iter:  36 23:39:04  -137.623199c -7.40c -4.21c

Converged after 36 iterations.

Dipole moment: (-157.115909, 0.377088, -0.038544) |e|*Ang

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

Kinetic:       -232.790900
Potential:      +32.584215
External:        +0.000000
XC:             +67.086807
Entropy (-ST):   -2.587051
Local:           -3.209796
--------------------------
Free energy:   -138.916725
Extrapolated:  -137.623199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39889    1.52096
  0   355     -0.38724    1.47727
  0   356     -0.36971    1.40680
  0   357     -0.31929    1.17775

  1   354     -0.33969    1.27446
  1   355     -0.31865    1.17467
  1   356     -0.30674    1.11640
  1   357     -0.28153    0.99084


Fermi level: -0.28336

No gap

Forces in eV/Ang:
  0 Pd    0.07670    0.09497    0.36829
  1 Pd    0.16156   -0.17424    0.35787
  2 Pd   -0.07473   -0.30463   -0.00115
  3 Pd   -0.02896    0.00880    0.18091
  4 Au   -0.09953   -0.34291   -0.56579
  5 Pd   -0.15167   -0.02936   -0.20264
  6 Pd    0.03882   -0.30447    0.03928
  7 Pd    0.05712   -0.00313   -0.17823
  8 Pd    0.08660   -0.20358    0.12060
  9 Pd    0.00872    0.16407   -0.02759
 10 Pd   -0.10998    0.06481    0.18710
 11 Pd   -0.05911    0.18843    0.04691
 12 Pd    0.06368    0.07501   -0.23650
 13 Au   -0.02763    0.01657   -0.06658
 14 Pd    0.07038   -0.05054   -0.14267
 15 Pd    0.00102    0.02982   -0.02473
 16 Pd   -0.05730    0.05736    0.18986
 17 Pd   -0.17718   -0.13577   -0.12720
 18 Pd   -0.08743   -0.01324    0.30591
 19 Au    0.17331   -0.19596    0.48819
 20 Pd    0.07751    0.11728   -0.09297
 21 Pd    0.17829   -0.04345   -0.12620
 22 Pd    0.02020    0.10770   -0.43546
 23 Pd   -0.12746   -0.03114   -0.42461
 24 Pd    0.05482   -0.22921    0.14104
 25 Au   -0.05132    0.10282   -0.29883
 26 Pd   -0.02687    0.28485    0.05767
 27 Au    0.09958    0.11546   -0.48561
 28 Pd   -0.04828    0.44912   -0.38444
 29 Au   -0.04835    0.10002   -0.83352
 30 Pd   -0.04305    0.34214    0.04530
 31 Au    0.16091   -0.23231    0.04497
 32 Pd   -0.06039    0.10116    0.17888
 33 Pd   -0.00992   -0.10327    0.38001
 34 Au   -0.05867    0.24071    0.42302
 35 Pd   -0.14204   -0.15580    0.42799
 36 Pd    0.10212   -0.11059    0.13668
 37 Pd    0.08661   -0.17090   -0.02878
 38 Pd   -0.09609   -0.19339   -0.18222
 39 Pd    0.06472    0.19001   -0.06342
 40 Pd    0.08408   -0.07542   -0.22932
 41 Pd    0.21377    0.11884    0.05716
 42 Pd    0.33749    0.00881    0.18711
 43 Pd   -0.10988   -0.03348    0.30572
 44 Pd   -0.23623   -0.09374   -0.16028
 45 Au   -0.39737    0.32247    0.30809
 46 Au   -0.16202   -0.20531    0.22534
 47 Au    0.27932    0.13049    0.09568

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288555    0.009497   10.036829    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092228    2.181221   10.035787    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580634    4.000386   10.819272    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790025    1.833084   10.837478    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270933    3.630118   11.582194    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470533    1.462828   11.618509    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977547    3.267520   12.462088    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.184191    1.099009   12.440337    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699173    2.911169   13.289606    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896199    0.749288   13.274787    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372294    2.571567   14.115643    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582196    0.385284   14.101624    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082440    2.206146   14.892669    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278123    0.001657   14.909661    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799958    1.827150   15.721439    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588209    4.033831   15.733233    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.479969    1.471499   16.574078    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.263167    3.650832   16.542373    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169736    1.097999   17.405070    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.990996    3.278372   17.423299    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903078    0.744610   18.184569    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.708342    2.927181   18.181246    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590127    0.377211   18.969707    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370547    2.561972   18.970792    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876740    4.374369   10.014104    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.661312    6.606217    9.970117    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175792    8.456624   10.825154    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.393251    6.241040   10.770825    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866430    8.106610   11.600329    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.071237    5.873055   11.555421    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559732    7.729472   12.462690    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.784942    5.473382   12.462657    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274847    7.338933   13.295435    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484708    5.119844   13.315548    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.967798    6.986447   14.139235    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.164275    4.748151   14.139733    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676656    6.584876   14.929988    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879919    4.380200   14.913442    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373683    6.210155   15.717485    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.184951    8.447140   15.729364    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.084480    5.855511   16.532161    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892635    8.073582   16.560809    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.802600    5.497493   17.393190    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.553049    7.691910   17.405051    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.462077    5.120797   18.177838    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.241149    7.361064   18.224675    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.162277    4.743200   19.035787    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.001597    6.975425   19.022821    ( 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 23:41:13  -144.283479  -1.38
iter:   2 23:42:32  -153.298093  -1.56  -1.87
iter:   3 23:43:56  -140.837755  -1.92  -1.69
iter:   4 23:45:19  -138.436879  -2.58  -2.05
iter:   5 23:46:42  -138.327887  -2.92  -2.37
iter:   6 23:48:07  -138.063703  -3.39  -2.39
iter:   7 23:49:33  -137.999676c -3.56  -2.60
iter:   8 23:50:58  -137.972993c -3.62  -2.72
iter:   9 23:52:24  -137.967742c -4.02  -2.90
iter:  10 23:53:48  -137.968471c -4.53  -3.00
iter:  11 23:55:12  -137.959593c -4.79  -3.04
iter:  12 23:56:29  -137.958146c -4.60  -3.15
iter:  13 23:57:54  -137.958945c -4.97  -3.29
iter:  14 23:59:17  -137.959818c -5.18  -3.42
iter:  15 00:00:39  -137.958943c -5.20  -3.43
iter:  16 00:02:02  -137.958766c -5.62  -3.61
iter:  17 00:03:25  -137.958260c -5.75  -3.72
iter:  18 00:04:48  -137.958313c -5.82  -3.66
iter:  19 00:06:11  -137.957932c -6.04  -3.85
iter:  20 00:07:33  -137.957760c -6.38  -3.99
iter:  21 00:08:56  -137.957796c -6.63  -4.10c
iter:  22 00:10:18  -137.957673c -6.66  -4.12c
iter:  23 00:11:41  -137.957513c -7.07  -4.26c
iter:  24 00:13:04  -137.957640c -7.00  -4.30c
iter:  25 00:14:27  -137.957585c -7.11  -4.36c
iter:  26 00:15:50  -137.957614c -7.29  -4.54c
iter:  27 00:17:13  -137.957676c -7.57c -4.66c

Converged after 27 iterations.

Dipole moment: (-154.488960, 1.362410, -0.035462) |e|*Ang

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

Kinetic:       -243.464286
Potential:      +41.771540
External:        +0.000000
XC:             +68.232336
Entropy (-ST):   -2.582580
Local:           -3.205976
--------------------------
Free energy:   -139.248966
Extrapolated:  -137.957676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40232    1.50813
  0   355     -0.38770    1.45192
  0   356     -0.37164    1.38578
  0   357     -0.32686    1.18093

  1   354     -0.34732    1.27775
  1   355     -0.32053    1.15014
  1   356     -0.31637    1.12974
  1   357     -0.28708    0.98405


Fermi level: -0.29027

No gap

Forces in eV/Ang:
  0 Pd    0.01119    0.07209    0.18097
  1 Pd    0.15811   -0.09497    0.09166
  2 Pd   -0.00002   -0.03734    0.02232
  3 Pd    0.02180    0.03243    0.05277
  4 Au   -0.08374    0.03961   -0.20636
  5 Pd   -0.07494    0.00485   -0.09839
  6 Pd   -0.09467    0.10991    0.05880
  7 Pd   -0.06944    0.02278    0.08903
  8 Pd    0.07911   -0.06404    0.05649
  9 Pd    0.01435   -0.02908    0.01042
 10 Pd    0.00149   -0.04201   -0.04438
 11 Pd    0.02072    0.01027    0.00876
 12 Pd   -0.00863    0.01046    0.04483
 13 Au   -0.03365    0.07388    0.15132
 14 Pd   -0.00119    0.01311   -0.01759
 15 Pd   -0.08355   -0.05774    0.00707
 16 Pd    0.04172   -0.03868   -0.08132
 17 Pd    0.07616   -0.07728    0.05499
 18 Pd   -0.03220    0.02493    0.09167
 19 Au    0.01254    0.00997    0.21537
 20 Pd    0.03465   -0.03980   -0.05360
 21 Pd    0.05078    0.00408   -0.07513
 22 Pd    0.01835    0.08623   -0.17239
 23 Pd   -0.06479    0.00100   -0.19833
 24 Pd    0.08240   -0.16664    0.08986
 25 Au   -0.02972    0.00669   -0.03274
 26 Pd    0.01597    0.08306    0.06170
 27 Au   -0.06706   -0.04785   -0.12727
 28 Pd   -0.02096    0.02974   -0.13134
 29 Au    0.04585    0.04068   -0.20685
 30 Pd   -0.10300   -0.00411   -0.02389
 31 Au   -0.08979    0.13643   -0.00657
 32 Pd    0.05097   -0.09987   -0.06382
 33 Pd    0.10221   -0.02355   -0.12113
 34 Au    0.05911   -0.04133   -0.23889
 35 Pd    0.04195   -0.02995   -0.17204
 36 Pd   -0.02492    0.01587    0.03923
 37 Pd    0.01263   -0.06190    0.06643
 38 Pd    0.01973    0.06436    0.11315
 39 Pd   -0.08657    0.10927    0.13684
 40 Pd    0.00426   -0.06232    0.25860
 41 Pd    0.10675    0.00142    0.04046
 42 Pd    0.04615   -0.01882    0.11373
 43 Pd   -0.00040   -0.00502    0.13998
 44 Pd   -0.00700    0.00233   -0.06812
 45 Au   -0.02880   -0.01374    0.13844
 46 Au   -0.11235    0.06033   -0.04846
 47 Au   -0.00979   -0.01014   -0.09357

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291276    0.019459   10.064298    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.113191    2.167167   10.052946    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579216    3.990385   10.821777    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791944    1.836923   10.846881    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.259565    3.628104   11.548108    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459174    1.462820   11.603529    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967564    3.274194   12.469489    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177411    1.101529   12.447039    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709771    2.900061   13.298288    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897989    0.749106   13.275444    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370379    2.568039   14.114164    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583421    0.390017   14.103504    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082671    2.208752   14.893263    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.273789    0.010336   14.925532    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801157    1.827676   15.716743    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578769    4.027859   15.733564    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483607    1.468207   16.568470    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.268432    3.639509   16.546188    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.164433    1.100571   17.421247    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.995700    3.275787   17.456935    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908471    0.742327   18.176739    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.717471    2.926820   18.170348    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592587    0.389015   18.941937    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.360796    2.561495   18.940290    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887108    4.351159   10.026950    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.656975    6.608923    9.960746    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177090    8.471427   10.833233    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.387546    6.237811   10.747213    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863142    8.118489   11.578174    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.075512    5.879556   11.516205    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547254    7.735490   12.460844    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.777826    5.484426   12.462765    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279474    7.329543   13.291599    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496092    5.115221   13.309036    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973379    6.986330   14.120205    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166332    4.741808   14.128365    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675770    6.584577   14.937019    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882990    4.369953   14.920417    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374096    6.213776   15.726842    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176377    8.463112   15.743656    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086555    5.847025   16.557094    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.908772    8.075995   16.566473    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.814221    5.495530   17.409613    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.550921    7.690707   17.426694    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.456807    5.119284   18.167087    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.230358    7.365620   18.246188    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.146487    4.746139   19.034571    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.005781    6.976750   19.014041    ( 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 00:19:13  -140.002068  -2.01
iter:   2 00:20:36  -145.621534  -1.92  -2.13
iter:   3 00:22:00  -139.512200  -2.29  -1.87
iter:   4 00:23:22  -138.173747  -3.03  -2.22
iter:   5 00:24:41  -138.076306  -3.49  -2.73
iter:   6 00:26:02  -138.058605c -4.14  -2.86
iter:   7 00:27:20  -138.052358c -4.48  -3.01
iter:   8 00:28:38  -138.047258c -4.33  -3.10
iter:   9 00:29:46  -138.044909c -4.72  -3.26
iter:  10 00:30:54  -138.044802c -5.22  -3.41
iter:  11 00:32:02  -138.044758c -5.31  -3.50
iter:  12 00:33:10  -138.044205c -5.46  -3.49
iter:  13 00:34:18  -138.043958c -5.73  -3.68
iter:  14 00:35:28  -138.044013c -5.89  -3.78
iter:  15 00:36:36  -138.043874c -5.86  -3.85
iter:  16 00:37:45  -138.043737c -6.25  -4.01c
iter:  17 00:38:54  -138.043734c -6.38  -4.07c
iter:  18 00:40:02  -138.043626c -6.71  -4.16c
iter:  19 00:41:11  -138.043767c -6.65  -4.26c
iter:  20 00:42:20  -138.043616c -7.11  -4.27c
iter:  21 00:43:28  -138.043642c -7.30  -4.48c
iter:  22 00:44:37  -138.043633c -7.37  -4.55c
iter:  23 00:45:46  -138.043647c -7.48c -4.64c

Converged after 23 iterations.

Dipole moment: (-155.152081, 0.429408, -0.030813) |e|*Ang

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

Kinetic:       -244.168523
Potential:      +42.248403
External:        +0.000000
XC:             +68.373120
Entropy (-ST):   -2.572580
Local:           -3.210357
--------------------------
Free energy:   -139.329936
Extrapolated:  -138.043647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40533    1.49938
  0   355     -0.39164    1.44626
  0   356     -0.37399    1.37290
  0   357     -0.33144    1.17714

  1   354     -0.35210    1.27508
  1   355     -0.32421    1.14194
  1   356     -0.32233    1.13268
  1   357     -0.29062    0.97494


Fermi level: -0.29563

No gap

Forces in eV/Ang:
  0 Pd    0.00112    0.03473    0.06292
  1 Pd    0.08688   -0.02375    0.00964
  2 Pd   -0.03480    0.05878    0.01765
  3 Pd    0.03269    0.02180    0.02946
  4 Au    0.00991    0.03795   -0.11884
  5 Pd   -0.01735    0.00878   -0.04111
  6 Pd   -0.05545    0.11360    0.06446
  7 Pd   -0.06562    0.02862    0.16380
  8 Pd   -0.01103    0.07697   -0.01719
  9 Pd   -0.02236   -0.03597    0.04865
 10 Pd    0.04624    0.01152   -0.08665
 11 Pd    0.01176   -0.06910   -0.02714
 12 Pd   -0.00350    0.01058    0.09833
 13 Au    0.02151   -0.05346    0.04406
 14 Pd   -0.04227   -0.01363    0.03028
 15 Pd    0.02354    0.00520   -0.04892
 16 Pd    0.02648   -0.01489   -0.16363
 17 Pd    0.08634    0.02292   -0.06509
 18 Pd    0.02968   -0.00143    0.07127
 19 Au    0.00251    0.01966    0.10778
 20 Pd    0.00368   -0.04507   -0.00503
 21 Pd   -0.02940    0.01101   -0.02808
 22 Pd    0.00033    0.05088    0.00720
 23 Pd   -0.02710    0.01843   -0.01869
 24 Pd    0.07275   -0.09404    0.02922
 25 Au   -0.02260   -0.02301    0.00439
 26 Pd   -0.00614   -0.04866    0.04634
 27 Au   -0.04325   -0.00711   -0.05226
 28 Pd   -0.00341   -0.03237   -0.08060
 29 Au   -0.01934    0.01681   -0.13333
 30 Pd   -0.02505   -0.06055    0.05217
 31 Au   -0.00344    0.03687    0.00562
 32 Pd   -0.01163   -0.04883   -0.02632
 33 Pd    0.02197    0.02534   -0.08850
 34 Au   -0.04698   -0.04706   -0.01226
 35 Pd    0.04705    0.04048   -0.10134
 36 Pd    0.00841   -0.00177    0.00382
 37 Pd   -0.03819    0.03359    0.07282
 38 Pd    0.05800    0.03811    0.04079
 39 Pd    0.00652   -0.06848    0.03752
 40 Pd    0.01688    0.01618    0.00747
 41 Pd   -0.03656   -0.08498   -0.12157
 42 Pd   -0.03578   -0.01745    0.04935
 43 Pd    0.04355   -0.01249    0.07816
 44 Pd    0.03668    0.02404   -0.01614
 45 Au    0.02456   -0.01147    0.10192
 46 Au   -0.09262    0.06315    0.00399
 47 Au   -0.03129   -0.00476   -0.03446

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293203    0.029203   10.087487    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.135293    2.156603   10.064383    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573133    3.991895   10.825259    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797050    1.841615   10.856396    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.255446    3.629643   11.512704    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450802    1.463792   11.589918    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956063    3.290188   12.481862    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165958    1.106532   12.471143    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713308    2.904526   13.300472    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895673    0.745411   13.282275    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375113    2.568761   14.103055    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585059    0.383914   14.100883    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082821    2.211940   14.905219    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.274785    0.006559   14.937611    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796345    1.825553   15.717830    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578204    4.026397   15.726653    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488304    1.465271   16.544937    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281131    3.636916   16.537563    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165661    1.101309   17.440448    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.999461    3.275797   17.489944    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911855    0.736100   18.172034    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.718626    2.927838   18.160884    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593813    0.401878   18.927848    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.351926    2.563608   18.921558    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.901986    4.326557   10.037498    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.651602    6.607697    9.954964    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176533    8.473126   10.843507    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.380021    6.236486   10.726086    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860907    8.122678   11.554550    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.074144    5.885423   11.474381    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538279    7.732425   12.467767    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.775814    5.492105   12.463979    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279224    7.319745   13.287886    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503736    5.115985   13.297263    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.968595    6.981769   14.114333    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172531    4.743534   14.113224    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677459    6.583260   14.941602    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879653    4.368989   14.933200    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381545    6.218925   15.734808    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174335    8.461707   15.754202    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090484    5.845168   16.566373    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912099    8.066127   16.552293    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.816870    5.492363   17.424834    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.555195    7.688183   17.449093    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.457752    5.121221   18.159059    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.225968    7.368646   18.271873    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.125695    4.754406   19.036563    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.005515    6.977747   19.006454    ( 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 00:47:25  -138.398488  -2.25
iter:   2 00:48:33  -139.421479  -2.67  -2.49
iter:   3 00:49:41  -138.418083  -2.99  -2.22
iter:   4 00:50:49  -138.107800  -3.69  -2.52
iter:   5 00:51:57  -138.103892c -4.11  -3.07
iter:   6 00:53:06  -138.099155c -4.51  -3.11
iter:   7 00:54:14  -138.097788c -4.53  -3.25
iter:   8 00:55:22  -138.096716c -4.96  -3.40
iter:   9 00:56:24  -138.096211c -5.08  -3.54
iter:  10 00:57:23  -138.098285c -5.39  -3.68
iter:  11 00:58:22  -138.096012c -5.62  -3.56
iter:  12 00:59:19  -138.095984c -5.94  -3.80
iter:  13 01:00:18  -138.095888c -5.94  -3.91
iter:  14 01:01:17  -138.095820c -6.30  -4.06c
iter:  15 01:02:16  -138.095767c -6.47  -4.15c
iter:  16 01:03:15  -138.095907c -6.61  -4.26c
iter:  17 01:04:14  -138.095687c -6.86  -4.24c
iter:  18 01:05:12  -138.095771c -6.96  -4.30c
iter:  19 01:06:10  -138.095758c -7.24  -4.50c
iter:  20 01:07:08  -138.095764c -7.42c -4.61c

Converged after 20 iterations.

Dipole moment: (-155.581685, -0.158059, -0.027703) |e|*Ang

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

Kinetic:       -245.624596
Potential:      +43.384726
External:        +0.000000
XC:             +68.615784
Entropy (-ST):   -2.562218
Local:           -3.190568
--------------------------
Free energy:   -139.376873
Extrapolated:  -138.095764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40994    1.49480
  0   355     -0.39769    1.44716
  0   356     -0.37826    1.36618
  0   357     -0.33644    1.17311

  1   354     -0.35625    1.26728
  1   355     -0.33146    1.14886
  1   356     -0.32791    1.13145
  1   357     -0.29422    0.96381


Fermi level: -0.30146

No gap

Forces in eV/Ang:
  0 Pd    0.00028    0.01328    0.02224
  1 Pd    0.01941   -0.00123    0.02741
  2 Pd    0.00696    0.06723   -0.00233
  3 Pd    0.00980   -0.02846    0.05649
  4 Au    0.04397    0.00145   -0.06019
  5 Pd    0.01850    0.01299    0.01846
  6 Pd   -0.00894    0.02720    0.03485
  7 Pd   -0.00121    0.03703    0.07515
  8 Pd   -0.05293    0.05026   -0.00205
  9 Pd   -0.02185    0.00665    0.02466
 10 Pd    0.02915    0.02816   -0.08371
 11 Pd   -0.01966   -0.03220   -0.07902
 12 Pd    0.00886   -0.01094    0.09971
 13 Au    0.04374   -0.06423    0.02595
 14 Pd   -0.01765   -0.00904    0.02266
 15 Pd    0.06951    0.02652   -0.03852
 16 Pd   -0.00121    0.00527   -0.07597
 17 Pd    0.04032    0.04514   -0.05816
 18 Pd    0.02573   -0.00883    0.02611
 19 Au   -0.03452    0.03002    0.05179
 20 Pd    0.00980   -0.02424    0.01946
 21 Pd   -0.01840    0.00099   -0.02874
 22 Pd   -0.01561    0.00681   -0.00916
 23 Pd   -0.01174    0.02295    0.00205
 24 Pd    0.02225   -0.01154   -0.00691
 25 Au   -0.01469   -0.01603    0.01857
 26 Pd   -0.03247   -0.04894    0.05036
 27 Au   -0.03045    0.01951   -0.01519
 28 Pd   -0.00241   -0.05625   -0.00404
 29 Au    0.00851   -0.01170   -0.06142
 30 Pd    0.01205   -0.04137    0.02306
 31 Au   -0.03799    0.01172    0.02536
 32 Pd   -0.02871   -0.00171   -0.02391
 33 Pd    0.00649    0.02587   -0.03178
 34 Au   -0.03999   -0.04311   -0.03930
 35 Pd    0.00033    0.04656   -0.04889
 36 Pd    0.02045   -0.03194    0.01237
 37 Pd   -0.01650    0.04862    0.05501
 38 Pd    0.04497   -0.01297   -0.00620
 39 Pd    0.00427   -0.09071    0.00080
 40 Pd   -0.00445    0.00001   -0.04347
 41 Pd   -0.01653   -0.04313   -0.04330
 42 Pd   -0.02932   -0.00233    0.00484
 43 Pd    0.00137    0.01133    0.01293
 44 Pd    0.01550   -0.00054   -0.01299
 45 Au    0.03967    0.00823    0.05783
 46 Au   -0.04032    0.02821    0.01053
 47 Au   -0.00824    0.01084   -0.00245

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294821    0.037618   10.107308    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.152048    2.148625   10.078266    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571623    4.000151   10.826732    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800866    1.839559   10.871948    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.258062    3.629031   11.480155    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447609    1.466201   11.583829    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948086    3.301208   12.493943    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160163    1.115040   12.493216    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708775    2.910958   13.303469    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891750    0.745595   13.288817    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380794    2.572901   14.085447    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582547    0.378193   14.087518    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084558    2.212103   14.925409    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281157   -0.003049   14.950080    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792252    1.823337   15.720366    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587028    4.028785   15.717919    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490539    1.464407   16.523240    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293130    3.640175   16.525650    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168729    1.100745   17.456411    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.996718    3.279599   17.519965    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916255    0.729632   18.171340    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.718823    2.928151   18.149684    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592350    0.410816   18.913087    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.344042    2.567932   18.906356    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.913666    4.309481   10.043725    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.646049    6.605589    9.952833    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.171244    8.470216   10.857653    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.371135    6.238695   10.708864    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858752    8.119058   11.538943    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.076081    5.887471   11.437397    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.533787    7.726956   12.473601    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.767365    5.499019   12.468734    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.275453    7.313862   13.282086    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.510416    5.119055   13.287174    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.961648    6.973631   14.101857    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174914    4.749778   14.097986    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681447    6.577168   14.947420    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876793    4.373581   14.948475    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391427    6.219029   15.738539    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172244    8.450886   15.761575    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091860    5.842111   16.568368    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.915286    8.056514   16.541863    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.816828    5.490391   17.435672    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556065    7.688786   17.465416    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.458669    5.121169   18.150913    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.227188    7.373052   18.296729    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.107291    4.762188   19.039234    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.005855    6.980556   19.001360    ( 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 01:08:33  -138.244108  -2.31
iter:   2 01:09:32  -138.314926  -3.05  -2.70
iter:   3 01:10:31  -138.349615c -3.40  -2.64
iter:   4 01:11:30  -138.129556c -3.88  -2.55
iter:   5 01:12:29  -138.125127c -4.41  -3.14
iter:   6 01:13:28  -138.122925c -4.55  -3.22
iter:   7 01:14:27  -138.122061c -4.75  -3.33
iter:   8 01:15:26  -138.121718c -5.07  -3.46
iter:   9 01:16:25  -138.121462c -5.15  -3.60
iter:  10 01:17:24  -138.123931c -5.41  -3.77
iter:  11 01:18:22  -138.121418c -5.73  -3.55
iter:  12 01:19:20  -138.121411c -6.04  -3.87
iter:  13 01:20:18  -138.121289c -5.94  -3.97
iter:  14 01:21:17  -138.121179c -6.32  -4.17c
iter:  15 01:22:15  -138.121144c -6.61  -4.26c
iter:  16 01:23:13  -138.121243c -6.78  -4.29c
iter:  17 01:24:11  -138.121044c -6.88  -4.27c
iter:  18 01:25:09  -138.121100c -7.08  -4.34c
iter:  19 01:26:08  -138.121109c -7.31  -4.53c
iter:  20 01:27:05  -138.121131c -7.46c -4.63c

Converged after 20 iterations.

Dipole moment: (-155.750798, -0.293604, -0.026725) |e|*Ang

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

Kinetic:       -246.167284
Potential:      +43.782646
External:        +0.000000
XC:             +68.725185
Entropy (-ST):   -2.553976
Local:           -3.184691
--------------------------
Free energy:   -139.398119
Extrapolated:  -138.121131

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41628    1.49589
  0   355     -0.40347    1.44608
  0   356     -0.38347    1.36252
  0   357     -0.34062    1.16405

  1   354     -0.36007    1.25690
  1   355     -0.34104    1.16611
  1   356     -0.33282    1.12586
  1   357     -0.29864    0.95566


Fermi level: -0.30751

No gap

Forces in eV/Ang:
  0 Pd   -0.00538    0.00328   -0.01850
  1 Pd   -0.01303    0.00338    0.00512
  2 Pd    0.02045    0.03155    0.00256
  3 Pd    0.00360   -0.03405    0.03494
  4 Au    0.03434    0.01507   -0.01105
  5 Pd    0.02763    0.01476    0.04031
  6 Pd    0.01748   -0.02292    0.02379
  7 Pd    0.03143    0.00592    0.01171
  8 Pd   -0.03902    0.04042    0.01538
  9 Pd   -0.02759    0.00426    0.03398
 10 Pd    0.00831    0.00724   -0.02566
 11 Pd   -0.00539   -0.00621   -0.03875
 12 Pd    0.01508   -0.00729    0.05005
 13 Au   -0.00652   -0.01704   -0.01641
 14 Pd   -0.00201   -0.00317    0.01388
 15 Pd    0.05066    0.00728   -0.02194
 16 Pd    0.00155    0.01894   -0.03068
 17 Pd   -0.00707    0.01838   -0.02011
 18 Pd    0.01126   -0.00922   -0.00411
 19 Au   -0.02709    0.00631    0.01434
 20 Pd   -0.01011    0.02159    0.01648
 21 Pd   -0.02073    0.00409   -0.02041
 22 Pd   -0.01024   -0.00911    0.00631
 23 Pd    0.00687    0.01125    0.00835
 24 Pd   -0.00890    0.02660   -0.03228
 25 Au   -0.01248   -0.00150    0.01163
 26 Pd   -0.03094   -0.03070    0.02323
 27 Au    0.01432    0.01001    0.01117
 28 Pd    0.00361   -0.03534    0.02942
 29 Au   -0.02068   -0.03939   -0.01816
 30 Pd    0.03540   -0.00465    0.00701
 31 Au    0.00073   -0.03646    0.00978
 32 Pd   -0.02764    0.02953   -0.01508
 33 Pd   -0.02004    0.01175   -0.01522
 34 Au   -0.02750    0.01656    0.00236
 35 Pd   -0.01942    0.00355   -0.01140
 36 Pd    0.01474   -0.00885    0.00304
 37 Pd   -0.00133    0.00800    0.03400
 38 Pd    0.02008   -0.01978   -0.01657
 39 Pd    0.03374   -0.06869   -0.01556
 40 Pd   -0.00914    0.01071   -0.04378
 41 Pd   -0.01815   -0.00959   -0.03837
 42 Pd   -0.01347    0.00211   -0.01845
 43 Pd    0.01405    0.00516   -0.03024
 44 Pd   -0.00465    0.01118   -0.00489
 45 Au    0.00746    0.01121    0.00694
 46 Au    0.00681    0.00663    0.01856
 47 Au    0.00447   -0.00249    0.02217

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294452    0.039767   10.109207    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.154153    2.147216   10.081359    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573829    4.005050   10.827456    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802080    1.835498   10.878666    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.261943    3.631318   11.472744    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449923    1.468372   11.587052    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948191    3.301248   12.499040    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162409    1.117165   12.498804    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704037    2.916442   13.306072    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887968    0.745741   13.293986    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382737    2.573998   14.079316    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581774    0.376501   14.081022    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086494    2.211319   14.934868    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281050   -0.005951   14.951161    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791313    1.822753   15.722373    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593698    4.029525   15.714053    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491448    1.466188   16.515490    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294815    3.642330   16.521962    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170352    1.099765   17.458842    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.993113    3.281099   17.527508    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915895    0.730855   18.172829    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.716619    2.928762   18.145105    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591059    0.411694   18.910676    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343270    2.569937   18.903863    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.914990    4.308909   10.041422    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.643532    6.605071    9.953833    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166938    8.466550   10.862942    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.370950    6.239746   10.706954    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858739    8.114266   11.539298    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.074222    5.883346   11.428625    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536558    7.725310   12.475142    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.765486    5.496886   12.470499    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272034    7.315640   13.278828    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.509799    5.120805   13.282622    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.957797    6.973941   14.098284    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173422    4.750992   14.092725    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.683530    6.575445   14.948836    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876214    4.374840   14.955347    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.395521    6.217364   15.738144    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175288    8.441795   15.761924    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090982    5.842550   16.565583    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.914213    8.053812   16.535867    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.815328    5.490182   17.435869    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.558011    7.689439   17.465167    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.458381    5.122617   18.148711    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.228276    7.374706   18.302144    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.104564    4.764770   19.041334    ( 0.0000,  0.0000,  0.0000)
  47 Au     9.006151    6.980490   19.002449    ( 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 01:28:30  -138.201894  -3.13
iter:   2 01:29:28  -138.386112  -3.39  -2.83
iter:   3 01:30:27  -138.263044c -3.65  -2.56
iter:   4 01:31:25  -138.131918c -4.29  -2.66
iter:   5 01:32:23  -138.128958c -5.19  -3.35
iter:   6 01:33:21  -138.127731c -5.24  -3.50
iter:   7 01:34:19  -138.127527c -5.54  -3.68
iter:   8 01:35:18  -138.127469c -5.71  -3.80
iter:   9 01:36:16  -138.127546c -6.06  -3.94
iter:  10 01:37:15  -138.127540c -6.11  -4.07c
iter:  11 01:38:13  -138.127638c -6.39  -3.89
iter:  12 01:39:12  -138.127501c -6.79  -4.13c
iter:  13 01:40:10  -138.127374c -6.86  -4.31c
iter:  14 01:41:07  -138.127301c -6.90  -4.47c
iter:  15 01:42:05  -138.127253c -7.16  -4.62c
iter:  16 01:43:03  -138.127246c -7.62c -4.70c

Converged after 16 iterations.

Dipole moment: (-155.673452, -0.252636, -0.027816) |e|*Ang

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

Kinetic:       -246.114422
Potential:      +43.717817
External:        +0.000000
XC:             +68.723000
Entropy (-ST):   -2.552573
Local:           -3.177355
--------------------------
Free energy:   -139.403533
Extrapolated:  -138.127246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41692    1.49736
  0   355     -0.40338    1.44471
  0   356     -0.38497    1.36793
  0   357     -0.33986    1.15909

  1   354     -0.35938    1.25249
  1   355     -0.34304    1.17457
  1   356     -0.33252    1.12317
  1   357     -0.29883    0.95537


Fermi level: -0.30776

No gap

Forces in eV/Ang:
  0 Pd   -0.00658   -0.00209   -0.00968
  1 Pd   -0.00050   -0.00247    0.00731
  2 Pd    0.00294    0.00077    0.00607
  3 Pd   -0.00223   -0.00682    0.02991
  4 Au    0.01578   -0.00183    0.00798
  5 Pd    0.01445    0.01218    0.03273
  6 Pd    0.01571   -0.02191    0.00711
  7 Pd    0.01706    0.00820   -0.00866
  8 Pd   -0.01055    0.00250    0.01507
  9 Pd   -0.00622    0.00758    0.01972
 10 Pd    0.00331    0.00633   -0.00867
 11 Pd   -0.00846    0.01211   -0.01108
 12 Pd    0.00579   -0.00692    0.02237
 13 Au    0.00395    0.00495   -0.01376
 14 Pd    0.00329   -0.00108    0.00636
 15 Pd    0.01653    0.00518   -0.00771
 16 Pd   -0.00636    0.00748    0.00518
 17 Pd   -0.00846    0.00626    0.00359
 18 Pd    0.00073   -0.00976   -0.01382
 19 Au   -0.01891    0.00572    0.00237
 20 Pd   -0.00818    0.00577    0.00199
 21 Pd    0.00131    0.00212   -0.01647
 22 Pd   -0.00131   -0.00351   -0.02001
 23 Pd    0.00043    0.00391   -0.00897
 24 Pd   -0.00294    0.00301   -0.00859
 25 Au    0.00239    0.00410    0.01525
 26 Pd   -0.00782   -0.00775    0.01073
 27 Au   -0.00212    0.01480    0.00217
 28 Pd   -0.00249   -0.01595    0.03185
 29 Au   -0.00158   -0.02535    0.00558
 30 Pd    0.01604    0.00007   -0.01230
 31 Au   -0.00453   -0.02028    0.00643
 32 Pd   -0.01254    0.00601    0.00022
 33 Pd   -0.00737    0.00390   -0.00263
 34 Au   -0.00343   -0.00449   -0.00833
 35 Pd   -0.01079   -0.00623   -0.00234
 36 Pd   -0.00031   -0.00789   -0.00901
 37 Pd   -0.00076    0.00138    0.01681
 38 Pd    0.00439   -0.00789   -0.01498
 39 Pd    0.00412   -0.01903    0.00456
 40 Pd   -0.00866    0.00196   -0.01143
 41 Pd   -0.00110    0.01041   -0.00203
 42 Pd   -0.00192    0.00473   -0.02102
 43 Pd    0.00490    0.00584   -0.02783
 44 Pd   -0.00245    0.00887   -0.00758
 45 Au    0.00055    0.00675   -0.00858
 46 Au    0.00540    0.00679    0.00577
 47 Au    0.00196    0.00292   -0.00049

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.348    36.347   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    123.154   123.154   1.1% |
Hamiltonian:                                24.017     0.096   0.0% |
 Atomic:                                     7.974     6.687   0.1% |
  XC Correction:                             1.287     1.287   0.0% |
 Calculate atomic Hamiltonians:             10.784    10.784   0.1% |
 Communicate:                                0.298     0.298   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 4.813     4.813   0.0% |
LCAO initialization:                       125.249     0.401   0.0% |
 LCAO eigensolver:                           7.715     0.003   0.0% |
  Calculate projections:                     0.051     0.051   0.0% |
  DenseAtomicCorrection:                     0.054     0.054   0.0% |
  Distribute overlap matrix:                 0.349     0.349   0.0% |
  Orbital Layouts:                           0.605     0.605   0.0% |
  Potential matrix:                          6.592     6.592   0.1% |
  Sum over cells:                            0.062     0.062   0.0% |
 LCAO to grid:                             115.547   115.547   1.1% |
 Set positions (LCAO WFS):                   1.585     0.332   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.900     0.900   0.0% |
  ST tci:                                    0.281     0.281   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                1.020     1.020   0.0% |
Redistribute:                                0.044     0.044   0.0% |
SCF-cycle:                               10471.977  1037.278   9.6% |---|
 Davidson:                                8150.330  1555.826  14.4% |-----|
  Apply H:                                 814.295   799.401   7.4% |--|
   HMM T:                                   14.894    14.894   0.1% |
  Subspace diag:                          1372.723     0.042   0.0% |
   calc_h_matrix:                         1017.839   212.576   2.0% ||
    Apply H:                               805.263   789.615   7.3% |--|
     HMM T:                                 15.648    15.648   0.1% |
   diagonalize:                             32.692    32.692   0.3% |
   rotate_psi:                             322.151   322.151   3.0% ||
  calc. matrices:                         2949.540  1306.321  12.1% |----|
   Apply H:                               1643.219  1611.897  14.9% |-----|
    HMM T:                                  31.322    31.322   0.3% |
  diagonalize:                             770.589   770.589   7.1% |--|
  rotate_psi:                              687.355   687.355   6.3% |--|
 Density:                                  799.478     0.008   0.0% |
  Atomic density matrices:                   2.078     2.078   0.0% |
  Mix:                                     315.292   315.292   2.9% ||
  Multipole moments:                         0.125     0.125   0.0% |
  Pseudo density:                          481.976   481.968   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              458.050     2.009   0.0% |
  Atomic:                                   94.471    65.284   0.6% |
   XC Correction:                           29.187    29.187   0.3% |
  Calculate atomic Hamiltonians:           252.963   252.963   2.3% ||
  Communicate:                               1.647     1.647   0.0% |
  Poisson:                                   1.075     1.075   0.0% |
  XC 3D grid:                              105.885   105.885   1.0% |
 Orthonormalize:                            26.841     0.003   0.0% |
  calc_s_matrix:                             4.323     4.323   0.0% |
  inverse-cholesky:                          0.343     0.343   0.0% |
  projections:                              15.089    15.089   0.1% |
  rotate_psi_s:                              7.084     7.084   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      47.141    47.141   0.4% |
-------------------------------------------------------------------
Total:                                             10828.950 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 01:43:20 2023
