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

User:   lacmarco@node047.cluster
Date:   Thu Mar 23 00:33:55 2023
Arch:   x86_64
Pid:    76859
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: 223.05 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    Au                 
                         Au             Au        
                   Pd             Au              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Au     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Pd          
                PPd    Au       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 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 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 Au     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 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 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 Au     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 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 00:37:45  -179.750443
iter:   2 00:39:00  -167.245981  -1.25  -1.20
iter:   3 00:40:16  -159.882012  -1.65  -1.27
iter:   4 00:41:31  -171.083427  -0.71  -1.31
iter:   5 00:42:47  -146.206224  -1.18  -1.42
iter:   6 00:44:02  -141.224792  -1.97  -1.72
iter:   7 00:45:18  -139.925403  -2.15  -1.83
iter:   8 00:46:35  -139.332266  -2.38  -1.92
iter:   9 00:47:51  -138.802505  -2.61  -2.01
iter:  10 00:49:07  -138.599946  -2.75  -2.10
iter:  11 00:50:23  -138.241129  -3.08  -2.19
iter:  12 00:51:39  -138.074922  -2.88  -2.31
iter:  13 00:52:55  -137.964456c -3.19  -2.46
iter:  14 00:54:11  -137.947488c -3.69  -2.67
iter:  15 00:55:26  -137.932984c -4.12  -2.70
iter:  16 00:56:42  -137.929711c -4.01  -2.81
iter:  17 00:57:58  -137.921205c -4.35  -2.85
iter:  18 00:59:13  -137.918789c -4.60  -2.93
iter:  19 01:00:29  -137.917104c -4.83  -2.99
iter:  20 01:01:45  -137.916816c -4.83  -3.07
iter:  21 01:03:02  -137.916996c -5.42  -3.16
iter:  22 01:04:09  -137.920552c -4.86  -3.22
iter:  23 01:05:16  -137.916844c -5.33  -3.25
iter:  24 01:06:26  -137.916985c -5.90  -3.39
iter:  25 01:07:35  -137.916093c -5.21  -3.44
iter:  26 01:08:45  -137.915053c -5.32  -3.61
iter:  27 01:10:01  -137.915216c -6.29  -3.89
iter:  28 01:11:13  -137.915064c -6.21  -3.95
iter:  29 01:12:25  -137.915152c -6.17  -4.11c
iter:  30 01:13:37  -137.915350c -6.83  -4.26c
iter:  31 01:14:49  -137.915227c -7.17  -4.13c
iter:  32 01:16:01  -137.915186c -7.44c -4.31c

Converged after 32 iterations.

Dipole moment: (-155.510076, 1.916128, 0.031650) |e|*Ang

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

Kinetic:       -238.493137
Potential:      +37.224553
External:        +0.000000
XC:             +67.812430
Entropy (-ST):   -2.583821
Local:           -3.167122
--------------------------
Free energy:   -139.207097
Extrapolated:  -137.915186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44824    1.56758
  0   355     -0.43312    1.51415
  0   356     -0.41451    1.44247
  0   357     -0.35448    1.17339

  1   354     -0.37569    1.27400
  1   355     -0.36553    1.22638
  1   356     -0.34374    1.12086
  1   357     -0.32899    1.04767


Fermi level: -0.31945

No gap

Forces in eV/Ang:
  0 Au   -0.32949    0.08476   -0.32324
  1 Pd    0.05056    0.13424    0.18037
  2 Pd    0.12557   -0.02359    0.02675
  3 Pd    0.07698   -0.11560    0.00748
  4 Pd   -0.05365    0.12155   -0.20042
  5 Pd   -0.19442    0.04566   -0.32566
  6 Pd   -0.19508    0.13649    0.05418
  7 Au   -0.14535    0.36496    0.28918
  8 Au    0.05593   -0.04702    0.03221
  9 Pd    0.14521   -0.11712    0.24980
 10 Pd    0.05612    0.04286    0.22332
 11 Pd    0.08262   -0.07778   -0.03974
 12 Pd    0.04241    0.07267    0.09987
 13 Pd    0.02918    0.01801   -0.09745
 14 Pd   -0.16346    0.10892    0.07011
 15 Pd    0.10364   -0.02317    0.01402
 16 Pd    0.12757    0.24201    0.02272
 17 Pd   -0.01705   -0.14709   -0.09926
 18 Pd    0.13932    0.04376    0.18044
 19 Pd    0.06731   -0.28005    0.12695
 20 Pd   -0.15513    0.21971   -0.08138
 21 Pd    0.09181   -0.14093   -0.09527
 22 Pd   -0.03229    0.27820   -0.16117
 23 Pd   -0.10537    0.01010   -0.44578
 24 Au   -0.00788   -0.00678   -0.06187
 25 Pd   -0.06356   -0.01508    0.31594
 26 Au    0.62302   -0.08296   -0.47848
 27 Au    0.04653   -0.47965   -0.35966
 28 Pd    0.06272    0.00507   -0.13175
 29 Pd    0.03888   -0.04686   -0.08437
 30 Pd   -0.42492   -0.06823    0.23220
 31 Pd   -0.07427    0.28777    0.06366
 32 Pd    0.13825   -0.21814    0.47151
 33 Pd    0.10607    0.01697    0.22151
 34 Pd   -0.04599   -0.05959   -0.08930
 35 Pd    0.02299   -0.00681    0.10926
 36 Pd    0.10671   -0.07510   -0.50335
 37 Pd   -0.17737   -0.00434   -0.13414
 38 Pd    0.07648   -0.03042   -0.16901
 39 Pd   -0.18788    0.09415   -0.08483
 40 Pd   -0.20555   -0.16975   -0.32914
 41 Au   -0.13477    0.32538   -0.23485
 42 Au    0.17429   -0.54563    0.56080
 43 Au    0.45555    0.12166    0.65171
 44 Pd    0.06296   -0.14173   -0.04012
 45 Pd   -0.09287    0.14988   -0.11602
 46 Au   -0.11824   -0.09651    0.08736
 47 Au   -0.18194    0.09484    0.40556

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.247937    0.008476    9.967676    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081128    2.212069   10.018037    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600663    4.028491   10.822062    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800618    1.820644   10.820134    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275521    3.676563   11.618731    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466258    1.470329   11.606208    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954157    3.311617   12.463578    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.163944    1.135818   12.487077    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.696107    2.926825   13.280768    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909848    0.721170   13.302526    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388905    2.569372   14.119265    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596369    0.358663   14.092959    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080313    2.205912   14.926307    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283804    0.001801   14.906575    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776575    1.843097   15.742717    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598471    4.028532   15.737108    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498457    1.489965   16.557365    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279181    3.649699   16.545167    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192411    1.103699   17.392524    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980396    3.269963   17.387174    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879814    0.754853   18.185729    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699695    2.917434   18.184340    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584878    0.394261   18.997136    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372756    2.566096   18.968675    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.870470    4.396612    9.993813    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660088    6.594427   10.031594    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.240780    8.419843   10.771539    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.387946    6.181530   10.783420    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.877530    8.062206   11.625599    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.079960    5.858367   11.630336    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.521546    7.688434   12.481380    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761424    5.525390   12.464526    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294711    7.307003   13.324698    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496306    5.131869   13.299697    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969066    6.956416   14.088003    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180778    4.763050   14.107859    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677116    6.588426   14.865985    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853521    4.396856   14.902906    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390941    6.226453   15.718806    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.159691    8.437555   15.727224    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.055517    5.846079   16.522179    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.857781    8.094236   16.531608    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.786281    5.442050   17.430559    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.609593    7.707423   17.439650    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491995    5.115999   18.189854    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271599    7.343805   18.182264    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.166655    4.754080   19.021989    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.955471    6.971860   19.053809    ( 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 01:17:51  -142.616539  -1.47
iter:   2 01:19:06  -155.715868  -1.63  -1.92
iter:   3 01:20:20  -139.239791  -2.09  -1.66
iter:   4 01:21:34  -138.628754  -2.64  -2.25
iter:   5 01:22:47  -138.437570  -3.18  -2.38
iter:   6 01:24:01  -138.372821c -3.21  -2.50
iter:   7 01:25:24  -138.236944c -3.55  -2.52
iter:   8 01:26:37  -138.225714c -3.68  -2.77
iter:   9 01:28:01  -138.211288c -4.19  -2.86
iter:  10 01:29:24  -138.205645c -4.55  -2.99
iter:  11 01:30:37  -138.200949c -4.62  -3.07
iter:  12 01:31:37  -138.200667c -4.70  -3.19
iter:  13 01:32:37  -138.201603c -4.94  -3.29
iter:  14 01:33:37  -138.203866c -5.18  -3.44
iter:  15 01:34:38  -138.202086c -5.34  -3.42
iter:  16 01:35:38  -138.201003c -5.39  -3.51
iter:  17 01:36:38  -138.200410c -5.46  -3.71
iter:  18 01:37:38  -138.200384c -5.89  -3.81
iter:  19 01:38:39  -138.200069c -6.36  -3.88
iter:  20 01:39:43  -138.199895c -6.32  -3.96
iter:  21 01:40:43  -138.199812c -6.52  -4.04c
iter:  22 01:41:43  -138.199765c -6.76  -4.12c
iter:  23 01:42:44  -138.199833c -6.91  -4.12c
iter:  24 01:43:44  -138.199898c -6.95  -4.23c
iter:  25 01:44:44  -138.199979c -7.06  -4.33c
iter:  26 01:45:44  -138.200022c -7.16  -4.40c
iter:  27 01:46:45  -138.199987c -7.29  -4.46c
iter:  28 01:47:47  -138.200011c -7.25  -4.51c
iter:  29 01:49:11  -138.199941c -7.62c -4.42c

Converged after 29 iterations.

Dipole moment: (-158.160907, 2.641552, 0.035031) |e|*Ang

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

Kinetic:       -246.635111
Potential:      +43.816782
External:        +0.000000
XC:             +69.156835
Entropy (-ST):   -2.586954
Local:           -3.244970
--------------------------
Free energy:   -139.493418
Extrapolated:  -138.199941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45428    1.55853
  0   355     -0.43596    1.49229
  0   356     -0.42031    1.43076
  0   357     -0.36208    1.16809

  1   354     -0.38557    1.27948
  1   355     -0.37187    1.21524
  1   356     -0.34855    1.10170
  1   357     -0.33752    1.04686


Fermi level: -0.32814

No gap

Forces in eV/Ang:
  0 Au    0.00675   -0.02805    0.10506
  1 Pd    0.01922   -0.02497    0.19087
  2 Pd   -0.03641   -0.03555    0.06046
  3 Pd    0.01212    0.02331    0.04856
  4 Pd   -0.05587    0.02581   -0.07058
  5 Pd   -0.03441    0.02496   -0.18073
  6 Pd    0.01414    0.06340    0.01695
  7 Au    0.00730   -0.15976   -0.14615
  8 Au   -0.00440    0.03458   -0.00451
  9 Pd   -0.02391   -0.05036    0.00524
 10 Pd   -0.03567    0.03544    0.01348
 11 Pd    0.05262    0.07373   -0.00589
 12 Pd    0.02942    0.04523    0.08471
 13 Pd   -0.06095   -0.02174    0.10540
 14 Pd   -0.02713    0.13041   -0.03971
 15 Pd   -0.04134    0.04938   -0.02159
 16 Pd    0.07614   -0.07697   -0.09975
 17 Pd    0.09596   -0.01615   -0.01562
 18 Pd    0.06334    0.05177    0.10919
 19 Pd   -0.04148   -0.03290    0.11727
 20 Pd   -0.06072    0.00907    0.00969
 21 Pd    0.03841   -0.14735   -0.01373
 22 Pd   -0.08620    0.10728   -0.15224
 23 Pd   -0.03042   -0.00460   -0.20931
 24 Au    0.05990   -0.02676    0.02095
 25 Pd   -0.01910   -0.02605    0.18396
 26 Au   -0.06650   -0.07437   -0.13664
 27 Au    0.07068    0.12471   -0.12888
 28 Pd    0.00934    0.04015   -0.09237
 29 Pd   -0.03784    0.01118   -0.07591
 30 Pd    0.13219    0.07996   -0.12061
 31 Pd   -0.07128   -0.06900   -0.03656
 32 Pd    0.00033    0.02695   -0.17697
 33 Pd    0.06982   -0.03750   -0.02956
 34 Pd    0.01013   -0.01548   -0.02093
 35 Pd   -0.01711   -0.09387   -0.05019
 36 Pd   -0.02687   -0.04172    0.26196
 37 Pd    0.02039    0.04604    0.03654
 38 Pd   -0.09289   -0.00154    0.07388
 39 Pd   -0.07736    0.05054    0.02860
 40 Pd    0.09317   -0.01999    0.07421
 41 Au    0.14634   -0.21546    0.07875
 42 Au   -0.07357    0.12402    0.18072
 43 Au   -0.10636   -0.01905    0.20022
 44 Pd    0.10077   -0.03097   -0.04619
 45 Pd    0.14258   -0.00612   -0.04029
 46 Au   -0.02599    0.00007   -0.04591
 47 Au   -0.11234    0.09450   -0.03593

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.243294    0.007060    9.972886    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083850    2.211756   10.039880    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599076    4.024584   10.828491    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803062    1.821093   10.825072    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269113    3.681084   11.608498    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459709    1.473542   11.583028    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952413    3.320108   12.466133    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.162324    1.125855   12.477243    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.696572    2.929496   13.280840    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909818    0.714286   13.307074    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386271    2.573579   14.124203    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602921    0.364722   14.091734    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083915    2.211570   14.936321    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278228   -0.000064   14.915459    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771247    1.857790   15.739909    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596041    4.033057   15.735192    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508068    1.486232   16.547836    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288425    3.645725   16.542017    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200942    1.109540   17.406265    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977366    3.262183   17.400855    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871289    0.759296   18.185378    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704986    2.900544   18.181441    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575806    0.409389   18.979434    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368039    2.565802   18.940723    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.876285    4.393848    9.994894    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657168    6.591600   10.054938    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.244230    8.411128   10.750269    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.395707    6.186166   10.764836    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.879468    8.066271   11.614311    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076834    5.858721   11.621445    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527807    7.695266   12.473159    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753155    5.523185   12.461927    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296972    7.306159   13.314745    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504943    5.128423   13.300337    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969329    6.953920   14.084486    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179451    4.753627   14.104642    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676171    6.583076   14.883854    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852684    4.401353   14.904368    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382960    6.225810   15.723410    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.148986    8.444087   15.728694    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.061445    5.841359   16.524232    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.870125    8.078109   16.535633    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.781793    5.445554   17.457530    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.606388    7.707495   17.470021    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.503007    5.110642   18.184625    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284246    7.345615   18.176397    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.162171    4.752531   19.018844    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.941393    6.982764   19.056785    ( 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 01:51:12  -138.969001  -2.31
iter:   2 01:52:48  -140.386674  -2.38  -2.32
iter:   3 01:54:11  -139.031277  -2.72  -2.15
iter:   4 01:55:33  -138.300558  -3.49  -2.34
iter:   5 01:56:55  -138.283458  -4.01  -3.02
iter:   6 01:58:16  -138.275669c -4.54  -3.04
iter:   7 01:59:38  -138.272837c -4.59  -3.20
iter:   8 02:01:00  -138.271632c -4.89  -3.33
iter:   9 02:02:21  -138.271416c -5.20  -3.46
iter:  10 02:03:43  -138.271841c -5.41  -3.59
iter:  11 02:05:04  -138.271666c -5.65  -3.65
iter:  12 02:06:26  -138.271683c -5.87  -3.74
iter:  13 02:07:47  -138.271430c -5.95  -3.86
iter:  14 02:09:08  -138.271445c -6.19  -3.98
iter:  15 02:10:29  -138.271241c -6.39  -4.11c
iter:  16 02:11:50  -138.271105c -6.47  -4.13c
iter:  17 02:13:13  -138.271066c -6.92  -4.25c
iter:  18 02:14:34  -138.271045c -7.05  -4.32c
iter:  19 02:15:57  -138.271090c -7.08  -4.41c
iter:  20 02:17:19  -138.271089c -7.41c -4.59c

Converged after 20 iterations.

Dipole moment: (-158.360343, 2.555967, 0.035210) |e|*Ang

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

Kinetic:       -247.536573
Potential:      +44.485860
External:        +0.000000
XC:             +69.262776
Entropy (-ST):   -2.579318
Local:           -3.193493
--------------------------
Free energy:   -139.560748
Extrapolated:  -138.271089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45690    1.55470
  0   355     -0.43700    1.48207
  0   356     -0.42324    1.42752
  0   357     -0.36449    1.16168

  1   354     -0.38776    1.27241
  1   355     -0.37497    1.21222
  1   356     -0.35033    1.09204
  1   357     -0.33862    1.03372


Fermi level: -0.33187

No gap

Forces in eV/Ang:
  0 Au    0.02332   -0.02045    0.03522
  1 Pd    0.03051   -0.01916    0.10559
  2 Pd   -0.01424    0.02544    0.03024
  3 Pd   -0.03961    0.00401    0.04321
  4 Pd   -0.02754   -0.01677   -0.02582
  5 Pd    0.00298    0.02434   -0.08135
  6 Pd   -0.00234   -0.01441    0.04111
  7 Au    0.00792   -0.05134    0.02481
  8 Au   -0.01267    0.01221   -0.00212
  9 Pd   -0.03378   -0.01596   -0.03357
 10 Pd    0.02270   -0.02621   -0.08725
 11 Pd    0.00941    0.01360   -0.02112
 12 Pd   -0.01493   -0.02029   -0.03366
 13 Pd   -0.01146   -0.02597    0.04859
 14 Pd    0.03364   -0.02127   -0.00626
 15 Pd   -0.04483    0.03325    0.03801
 16 Pd    0.01234   -0.08147   -0.12205
 17 Pd    0.05734    0.03273   -0.04408
 18 Pd   -0.00282   -0.01889    0.07416
 19 Pd    0.01028    0.05228    0.09920
 20 Pd    0.00742   -0.02363   -0.01379
 21 Pd   -0.01552   -0.00120   -0.05037
 22 Pd   -0.08282    0.04483   -0.05615
 23 Pd   -0.00335   -0.00957   -0.08690
 24 Au    0.03443   -0.03475    0.00088
 25 Pd    0.00168   -0.04027    0.08122
 26 Au   -0.03537   -0.01844   -0.08456
 27 Au    0.01432    0.06644   -0.08162
 28 Pd   -0.01406    0.03054   -0.01990
 29 Pd   -0.01406    0.00546   -0.05697
 30 Pd    0.06242   -0.00563    0.03424
 31 Pd   -0.00121   -0.00935    0.05366
 32 Pd   -0.01720    0.00890   -0.09935
 33 Pd    0.00393    0.04817   -0.05971
 34 Pd    0.00549    0.01531   -0.00055
 35 Pd   -0.01372   -0.00436   -0.03224
 36 Pd   -0.00146   -0.00569    0.10391
 37 Pd    0.02684    0.05325    0.07381
 38 Pd   -0.01931    0.02290    0.03187
 39 Pd    0.02231   -0.00711   -0.00059
 40 Pd    0.04943    0.00100    0.02523
 41 Au    0.00737   -0.05723   -0.01178
 42 Au   -0.02509    0.00034    0.14596
 43 Au   -0.00845   -0.01672    0.14341
 44 Pd    0.02221   -0.00306   -0.04301
 45 Pd    0.04682   -0.01627   -0.03617
 46 Au    0.00840    0.00805   -0.01932
 47 Au   -0.07062    0.08048   -0.01103

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.242002    0.004024    9.977524    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090325    2.209846   10.067334    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597360    4.026868   10.836184    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798427    1.820806   10.834061    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261604    3.681377   11.598316    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455687    1.479177   11.557529    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949463    3.322519   12.474277    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.161547    1.117121   12.480050    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695265    2.932078   13.280839    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905780    0.707832   13.305916    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389394    2.571476   14.114333    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607858    0.368592   14.087471    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083375    2.211287   14.935904    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274429   -0.004808   14.925890    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772934    1.861329   15.738450    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588868    4.039989   15.740656    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515136    1.473984   16.524641    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301176    3.647967   16.532724    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205256    1.109277   17.425422    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978446    3.264754   17.423491    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.867563    0.759401   18.182242    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705504    2.892211   18.171278    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558562    0.425337   18.961762    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364594    2.564245   18.911262    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.884070    4.387096    9.994875    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655654    6.583857   10.080388    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.245928    8.403870   10.723553    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.401571    6.194080   10.740815    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.878594    8.072853   11.605315    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.073694    5.859288   11.607920    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536255    7.696452   12.477581    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748924    5.523565   12.470105    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296450    7.305152   13.299336    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.510065    5.134930   13.293141    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969873    6.954800   14.082127    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176938    4.749076   14.099226    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676583    6.579292   14.902872    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.854950    4.411664   14.915511    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377389    6.228933   15.728750    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.146458    8.446475   15.728374    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.069783    5.837991   16.525942    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.874973    8.065572   16.533103    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.777639    5.441773   17.497180    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.608122    7.706010   17.511502    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.511601    5.106636   18.175237    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.295949    7.345171   18.167120    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.160580    4.752272   19.015320    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.922655    7.000971   19.060109    ( 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 02:19:19  -138.642837  -2.28
iter:   2 02:20:42  -138.953106  -2.70  -2.46
iter:   3 02:22:34  -138.759906c -3.07  -2.42
iter:   4 02:24:05  -138.329434  -3.66  -2.43
iter:   5 02:25:25  -138.322343  -4.24  -3.08
iter:   6 02:26:46  -138.318206c -4.49  -3.12
iter:   7 02:28:07  -138.316605c -4.62  -3.24
iter:   8 02:29:41  -138.316242c -5.03  -3.40
iter:   9 02:31:07  -138.316092c -5.10  -3.50
iter:  10 02:32:22  -138.316647c -5.32  -3.70
iter:  11 02:33:30  -138.316231c -5.71  -3.65
iter:  12 02:34:47  -138.315927c -5.95  -3.74
iter:  13 02:36:04  -138.315625c -5.96  -3.89
iter:  14 02:37:20  -138.315543c -6.12  -4.05c
iter:  15 02:38:37  -138.315434c -6.48  -4.16c
iter:  16 02:39:53  -138.315457c -6.63  -4.20c
iter:  17 02:41:10  -138.315434c -7.06  -4.26c
iter:  18 02:42:25  -138.315441c -6.94  -4.23c
iter:  19 02:43:42  -138.315521c -7.08  -4.37c
iter:  20 02:44:58  -138.315526c -7.37  -4.47c
iter:  21 02:46:14  -138.315550c -7.41c -4.56c

Converged after 21 iterations.

Dipole moment: (-158.071626, 2.665777, 0.035141) |e|*Ang

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

Kinetic:       -247.982572
Potential:      +44.789803
External:        +0.000000
XC:             +69.341068
Entropy (-ST):   -2.568260
Local:           -3.179718
--------------------------
Free energy:   -139.599680
Extrapolated:  -138.315550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46049    1.54474
  0   355     -0.44071    1.47145
  0   356     -0.42788    1.42007
  0   357     -0.37078    1.16087

  1   354     -0.39241    1.26402
  1   355     -0.38261    1.21787
  1   356     -0.35551    1.08575
  1   357     -0.34173    1.01707


Fermi level: -0.33832

No gap

Forces in eV/Ang:
  0 Au    0.01590    0.00047   -0.00406
  1 Pd    0.00385   -0.01446    0.00132
  2 Pd    0.00198    0.03429   -0.00498
  3 Pd   -0.02379   -0.00800    0.01542
  4 Pd    0.00386   -0.00277   -0.00259
  5 Pd    0.02190   -0.00831   -0.00694
  6 Pd    0.00650    0.00483    0.05272
  7 Au   -0.00601   -0.01360    0.03930
  8 Au    0.00448    0.00393    0.03897
  9 Pd   -0.01252    0.00545   -0.03461
 10 Pd   -0.01591    0.01498   -0.07153
 11 Pd   -0.02522   -0.02654   -0.05708
 12 Pd    0.01645   -0.02027    0.02273
 13 Pd    0.03610   -0.04094    0.03364
 14 Pd    0.00083   -0.05270   -0.01905
 15 Pd    0.02090   -0.01410   -0.01563
 16 Pd   -0.00562   -0.01616   -0.05207
 17 Pd   -0.00387    0.00371   -0.06174
 18 Pd   -0.01723   -0.02048   -0.01080
 19 Pd    0.00420    0.01295    0.00939
 20 Pd    0.01128    0.00584   -0.02287
 21 Pd   -0.01376    0.05572   -0.03688
 22 Pd   -0.03436   -0.01097    0.00353
 23 Pd    0.00088   -0.00967   -0.01425
 24 Au    0.00257   -0.01912    0.01796
 25 Pd    0.00575   -0.01204   -0.00743
 26 Au   -0.00420    0.00876   -0.03380
 27 Au   -0.00185   -0.01514   -0.03696
 28 Pd   -0.00995    0.00215    0.02506
 29 Pd    0.02142   -0.01336   -0.02336
 30 Pd   -0.01613   -0.01569    0.06055
 31 Pd   -0.00684    0.01146    0.07440
 32 Pd    0.00600   -0.00719   -0.01899
 33 Pd   -0.02663    0.03074   -0.00835
 34 Pd   -0.01614    0.01119   -0.01594
 35 Pd    0.00535    0.05938   -0.01872
 36 Pd    0.01125    0.02578    0.04402
 37 Pd    0.00263   -0.00960    0.06481
 38 Pd    0.03252    0.01892   -0.03331
 39 Pd    0.03465   -0.02524   -0.03913
 40 Pd    0.01058    0.01536   -0.00518
 41 Au   -0.00719   -0.00406   -0.02464
 42 Au   -0.00219    0.03257    0.09055
 43 Au   -0.01371   -0.00433    0.05298
 44 Pd   -0.00826    0.00888   -0.00305
 45 Pd   -0.03773   -0.02031   -0.00686
 46 Au    0.01505    0.00784    0.01397
 47 Au    0.00354    0.03175    0.02219

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.242925    0.003189    9.978899    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092705    2.207516   10.077328    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596975    4.031103   10.838344    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794795    1.819776   10.838876    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259339    3.681906   11.593940    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456472    1.479886   11.546970    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949344    3.325205   12.483330    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.160296    1.111724   12.484006    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695656    2.933617   13.285915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903300    0.705909   13.302016    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387526    2.573734   14.103845    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606827    0.367057   14.078924    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086049    2.209621   14.940580    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277302   -0.011474   14.934080    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772427    1.857900   15.735164    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589620    4.040453   15.739449    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517661    1.468617   16.511206    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305064    3.648199   16.522143    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205491    1.107618   17.430608    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978682    3.265557   17.432026    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.866680    0.761003   18.178531    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704790    2.894607   18.163785    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548775    0.430074   18.955237    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363112    2.562605   18.898035    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.887115    4.382670    9.997393    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655545    6.580128   10.089101    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.246423    8.401877   10.709576    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.403987    6.194599   10.727497    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.877470    8.075273   11.604600    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075245    5.857734   11.600384    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537057    7.695895   12.484928    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745634    5.524763   12.481051    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297538    7.303832   13.291823    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.509269    5.139693   13.290654    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967936    6.955986   14.078911    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176860    4.754114   14.095068    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677972    6.580860   14.915831    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855610    4.413431   14.926560    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378988    6.231939   15.726381    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.148470    8.444894   15.723482    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.073988    5.838400   16.525976    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.877290    8.059486   16.530068    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.775673    5.445777   17.522325    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.606175    7.705154   17.532783    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.514357    5.105954   18.171887    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.295823    7.342779   18.163178    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.161375    4.752946   19.015822    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.916555    7.010960   19.064274    ( 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 02:48:03  -138.353335  -2.83
iter:   2 02:49:18  -138.336043  -3.69  -3.04
iter:   3 02:50:32  -138.333405c -4.30  -3.30
iter:   4 02:51:47  -138.337595c -4.61  -3.32
iter:   5 02:53:02  -138.330970c -4.89  -3.23
iter:   6 02:54:16  -138.330078c -5.08  -3.48
iter:   7 02:55:32  -138.330023c -5.30  -3.61
iter:   8 02:56:46  -138.329961c -5.57  -3.73
iter:   9 02:58:01  -138.329802c -5.82  -3.87
iter:  10 02:59:16  -138.330260c -5.87  -3.98
iter:  11 03:00:31  -138.329898c -6.18  -3.88
iter:  12 03:01:47  -138.329690c -6.34  -3.98
iter:  13 03:03:02  -138.329719c -6.70  -4.22c
iter:  14 03:04:18  -138.329614c -6.82  -4.31c
iter:  15 03:05:33  -138.329553c -6.85  -4.44c
iter:  16 03:06:49  -138.329584c -7.20  -4.63c
iter:  17 03:08:03  -138.329562c -7.40c -4.58c

Converged after 17 iterations.

Dipole moment: (-157.843865, 2.917039, 0.033916) |e|*Ang

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

Kinetic:       -247.757034
Potential:      +44.524845
External:        +0.000000
XC:             +69.367472
Entropy (-ST):   -2.564357
Local:           -3.182666
--------------------------
Free energy:   -139.611741
Extrapolated:  -138.329562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46021    1.53478
  0   355     -0.44281    1.46980
  0   356     -0.42915    1.41489
  0   357     -0.37357    1.16219

  1   354     -0.39449    1.26196
  1   355     -0.38633    1.22356
  1   356     -0.35755    1.08333
  1   357     -0.34169    1.00422


Fermi level: -0.34085

No gap

Forces in eV/Ang:
  0 Au    0.01182   -0.00963    0.00214
  1 Pd   -0.00345   -0.00127   -0.00362
  2 Pd   -0.00582    0.01153    0.01455
  3 Pd   -0.00056    0.00439    0.02380
  4 Pd    0.02103   -0.00209    0.00482
  5 Pd    0.00510   -0.00007    0.01525
  6 Pd   -0.00047   -0.00673    0.03533
  7 Au    0.00017    0.01426    0.03914
  8 Au   -0.00289   -0.00107   -0.00711
  9 Pd   -0.01446    0.01515   -0.03598
 10 Pd    0.01340   -0.00365   -0.04510
 11 Pd   -0.01179   -0.01969   -0.03146
 12 Pd   -0.00692   -0.01362    0.00618
 13 Pd    0.02262   -0.00665    0.01123
 14 Pd    0.00663   -0.05068    0.00309
 15 Pd    0.01099    0.00325    0.01466
 16 Pd   -0.01870    0.00026   -0.01874
 17 Pd   -0.01365    0.00718   -0.02741
 18 Pd   -0.01265   -0.01952   -0.02494
 19 Pd    0.00133    0.01610   -0.00496
 20 Pd    0.00332   -0.00054   -0.03537
 21 Pd   -0.00235    0.04294   -0.04117
 22 Pd   -0.01878   -0.00693    0.00646
 23 Pd   -0.00020   -0.00469   -0.01479
 24 Au   -0.00536   -0.00973    0.03579
 25 Pd    0.00035    0.00074   -0.00114
 26 Au    0.00486   -0.00329   -0.00516
 27 Au    0.00050   -0.02121   -0.00458
 28 Pd   -0.00671   -0.01523    0.01253
 29 Pd    0.01454   -0.00536   -0.02472
 30 Pd   -0.01814   -0.02558    0.02744
 31 Pd    0.00522    0.00778    0.05034
 32 Pd    0.00358   -0.00486   -0.03424
 33 Pd   -0.02503    0.02785   -0.01174
 34 Pd   -0.00606    0.00147   -0.00461
 35 Pd    0.01079    0.03094   -0.00768
 36 Pd    0.00873    0.00385    0.02785
 37 Pd    0.00917   -0.00650    0.06745
 38 Pd    0.02988    0.00258   -0.00994
 39 Pd    0.03483   -0.02508   -0.01134
 40 Pd   -0.00714    0.01304    0.01922
 41 Au   -0.02158    0.02930   -0.00770
 42 Au    0.00097    0.01296    0.04602
 43 Au   -0.00716    0.00871    0.01770
 44 Pd    0.00028   -0.00220   -0.00867
 45 Pd   -0.02362   -0.01190   -0.00892
 46 Au    0.01077    0.00648   -0.01238
 47 Au    0.00322    0.01466    0.02100

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.243777    0.002417    9.980169    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094902    2.205364   10.086558    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596620    4.035014   10.840339    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791440    1.818825   10.843322    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257248    3.682395   11.589899    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457198    1.480541   11.537216    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949235    3.327686   12.491691    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.159139    1.106739   12.487660    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.696017    2.935039   13.290603    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901008    0.704132   13.298414    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385799    2.575820   14.094157    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605875    0.365640   14.071029    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088520    2.208082   14.944900    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279956   -0.017630   14.941645    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771958    1.854733   15.732128    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590315    4.040882   15.738335    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519994    1.463659   16.498797    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308654    3.648413   16.512371    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205709    1.106085   17.435399    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978900    3.266299   17.439910    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.865864    0.762483   18.175104    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704131    2.896821   18.156864    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.539736    0.434449   18.949211    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361743    2.561090   18.885819    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.889927    4.378583    9.999718    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655444    6.576683   10.097148    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.246880    8.400036   10.696666    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.406219    6.195077   10.715197    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.876432    8.077509   11.603939    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076677    5.856299   11.593424    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537798    7.695380   12.491714    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742596    5.525869   12.491162    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298543    7.302612   13.284885    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508533    5.144092   13.288357    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966147    6.957082   14.075940    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176787    4.758768   14.091227    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679255    6.582308   14.927800    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856219    4.415064   14.936766    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380466    6.234715   15.724192    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.150329    8.443434   15.718963    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.077873    5.838778   16.526008    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.879430    8.053865   16.527265    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.773857    5.449476   17.545551    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.604377    7.704363   17.552439    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.516902    5.105324   18.168794    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.295707    7.340570   18.159537    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.162110    4.753569   19.016286    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.910920    7.020186   19.068121    ( 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 03:09:30  -138.490223  -2.89
iter:   2 03:10:29  -140.477022  -2.80  -2.66
iter:   3 03:11:29  -138.359706  -3.22  -2.10
iter:   4 03:12:28  -138.338555  -4.12  -3.07
iter:   5 03:13:47  -138.336344c -4.86  -3.37
iter:   6 03:15:09  -138.335278c -5.06  -3.46
iter:   7 03:16:30  -138.334552c -5.26  -3.56
iter:   8 03:17:53  -138.334405c -5.57  -3.71
iter:   9 03:19:15  -138.334897c -5.82  -3.83
iter:  10 03:20:37  -138.334360c -5.96  -3.79
iter:  11 03:21:59  -138.334363c -6.20  -3.96
iter:  12 03:23:21  -138.334296c -6.46  -4.13c
iter:  13 03:24:42  -138.334308c -6.72  -4.22c
iter:  14 03:26:03  -138.334241c -6.85  -4.29c
iter:  15 03:27:24  -138.334226c -6.80  -4.45c
iter:  16 03:28:44  -138.334184c -7.25  -4.47c
iter:  17 03:30:07  -138.334184c -7.37  -4.46c
iter:  18 03:31:27  -138.334163c -7.68c -4.74c

Converged after 18 iterations.

Dipole moment: (-157.625779, 3.149825, 0.034773) |e|*Ang

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

Kinetic:       -247.943786
Potential:      +44.648496
External:        +0.000000
XC:             +69.423385
Entropy (-ST):   -2.560346
Local:           -3.182085
--------------------------
Free energy:   -139.614336
Extrapolated:  -138.334163

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46091    1.52527
  0   355     -0.44551    1.46730
  0   356     -0.43103    1.40883
  0   357     -0.37685    1.16183

  1   354     -0.39730    1.25946
  1   355     -0.39074    1.22864
  1   356     -0.36055    1.08162
  1   357     -0.34311    0.99458


Fermi level: -0.34419

No gap

Forces in eV/Ang:
  0 Au    0.00706   -0.01566   -0.00210
  1 Pd   -0.01531    0.01104   -0.02140
  2 Pd   -0.00909   -0.01249    0.02127
  3 Pd    0.02346    0.01289    0.01948
  4 Pd    0.03747   -0.00150    0.00804
  5 Pd   -0.00737    0.00489    0.03448
  6 Pd   -0.00685   -0.01914    0.01426
  7 Au    0.00494    0.04126    0.03703
  8 Au   -0.01243   -0.00640   -0.04711
  9 Pd   -0.01472    0.02646   -0.03558
 10 Pd    0.03883   -0.01834   -0.02337
 11 Pd   -0.00650   -0.01877   -0.00734
 12 Pd   -0.02497   -0.00948   -0.01591
 13 Pd    0.01407    0.02425   -0.02258
 14 Pd    0.01228   -0.05053    0.01442
 15 Pd    0.00771    0.01431    0.02865
 16 Pd   -0.03404    0.01685    0.01558
 17 Pd   -0.02634    0.01047    0.00496
 18 Pd   -0.00800   -0.02208   -0.04674
 19 Pd   -0.00029    0.01627   -0.02517
 20 Pd   -0.00491   -0.00424   -0.04253
 21 Pd    0.00392    0.03598   -0.03867
 22 Pd    0.00227   -0.00645    0.01289
 23 Pd   -0.00176    0.00281   -0.00437
 24 Au   -0.01204   -0.00222    0.04738
 25 Pd   -0.00531    0.01802   -0.00804
 26 Au    0.01613   -0.01385    0.01659
 27 Au    0.00410   -0.03070    0.01812
 28 Pd   -0.00527   -0.03170   -0.00189
 29 Pd    0.00989    0.00221   -0.02297
 30 Pd   -0.02514   -0.03170   -0.00347
 31 Pd    0.01639    0.00726    0.02393
 32 Pd    0.00218    0.00079   -0.03518
 33 Pd   -0.02568    0.02177   -0.00773
 34 Pd    0.00368   -0.00525    0.00484
 35 Pd    0.01875    0.00982   -0.00183
 36 Pd    0.00425   -0.01161   -0.00346
 37 Pd    0.01226   -0.00763    0.05643
 38 Pd    0.03144   -0.01484   -0.00218
 39 Pd    0.03695   -0.02749    0.00170
 40 Pd   -0.02520    0.01112    0.02973
 41 Au   -0.03208    0.06050    0.00073
 42 Au    0.00659    0.00002    0.00821
 43 Au   -0.00223    0.01933   -0.01564
 44 Pd    0.00008   -0.00496   -0.00889
 45 Pd   -0.01954   -0.00248   -0.00480
 46 Au    0.00675    0.00343   -0.02500
 47 Au    0.00548   -0.00495    0.02545

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.245079    0.000839    9.980625    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093429    2.205880   10.084807    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595558    4.034316   10.842326    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793293    1.820081   10.845490    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260744    3.682294   11.590586    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457032    1.480744   11.540134    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949066    3.326295   12.494013    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.159623    1.109267   12.490714    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.694950    2.934706   13.287062    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899253    0.706675   13.294249    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388649    2.574761   14.090680    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604830    0.363700   14.069175    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086777    2.207022   14.944497    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281792   -0.016297   14.940720    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772958    1.849543   15.732770    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591433    4.041990   15.740278    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516895    1.464640   16.499209    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306319    3.649357   16.511709    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204774    1.103909   17.430748    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978600    3.267939   17.437687    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.865466    0.762159   18.170851    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704379    2.900804   18.152757    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.539217    0.433597   18.950174    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361574    2.561151   18.884968    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.888999    4.378006   10.004724    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655040    6.578200   10.096391    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.247405    8.398743   10.697743    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.406809    6.192720   10.716231    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875777    8.074640   11.604100    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077919    5.856281   11.590770    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535938    7.692625   12.491638    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743663    5.526148   12.494498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298829    7.302870   13.280244    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505771    5.146307   13.287385    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966196    6.956742   14.076017    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178616    4.760560   14.090416    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679645    6.581710   14.929898    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857578    4.414072   14.943421    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383653    6.233657   15.723637    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.154220    8.440509   15.718484    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076227    5.840246   16.529298    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.877201    8.058177   16.527547    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.773962    5.451545   17.547863    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.602787    7.705917   17.551687    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.517071    5.105077   18.167946    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.293636    7.339762   18.159062    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.163026    4.754133   19.014041    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.911527    7.020383   19.070396    ( 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 03:33:06  -138.345026  -3.57
iter:   2 03:34:13  -138.360793  -4.26  -3.28
iter:   3 03:35:21  -138.346186c -4.60  -3.06
iter:   4 03:36:28  -138.338402c -5.12  -3.24
iter:   5 03:37:36  -138.337804c -5.60  -3.64
iter:   6 03:38:43  -138.337867c -5.81  -3.79
iter:   7 03:39:51  -138.337907c -5.97  -3.91
iter:   8 03:40:58  -138.337977c -6.19  -4.04c
iter:   9 03:42:06  -138.338116c -6.46  -4.13c
iter:  10 03:43:13  -138.337998c -6.48  -4.01c
iter:  11 03:44:20  -138.337847c -6.89  -4.26c
iter:  12 03:45:27  -138.337836c -6.82  -4.35c
iter:  13 03:46:35  -138.337821c -7.36  -4.55c
iter:  14 03:47:42  -138.337819c -7.64c -4.63c

Converged after 14 iterations.

Dipole moment: (-157.745778, 3.252306, 0.034002) |e|*Ang

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

Kinetic:       -247.472426
Potential:      +44.252811
External:        +0.000000
XC:             +69.345507
Entropy (-ST):   -2.560547
Local:           -3.183438
--------------------------
Free energy:   -139.618093
Extrapolated:  -138.337819

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46068    1.52657
  0   355     -0.44531    1.46879
  0   356     -0.43154    1.41339
  0   357     -0.37584    1.15981

  1   354     -0.39719    1.26170
  1   355     -0.39002    1.22799
  1   356     -0.36045    1.08403
  1   357     -0.34267    0.99535


Fermi level: -0.34360

No gap

Forces in eV/Ang:
  0 Au    0.00745   -0.00581    0.01684
  1 Pd   -0.01058   -0.00349   -0.00780
  2 Pd    0.00714    0.00165    0.00270
  3 Pd    0.00229   -0.00762   -0.01028
  4 Pd    0.01393    0.00125    0.00606
  5 Pd    0.01577   -0.00926    0.02067
  6 Pd   -0.00523   -0.00046    0.01887
  7 Au   -0.00355    0.00581   -0.01453
  8 Au    0.00275    0.00082    0.02724
  9 Pd   -0.00523    0.00610   -0.00931
 10 Pd   -0.00624    0.00465    0.01024
 11 Pd    0.00625   -0.00669    0.00913
 12 Pd   -0.00475    0.00486    0.00463
 13 Pd   -0.00530    0.00153   -0.01877
 14 Pd    0.00721    0.00125   -0.02286
 15 Pd    0.00117    0.00024   -0.01836
 16 Pd   -0.00724    0.01442   -0.00623
 17 Pd   -0.01205   -0.00632   -0.00348
 18 Pd   -0.00641   -0.00533   -0.03502
 19 Pd   -0.00205   -0.00199   -0.01789
 20 Pd   -0.01289    0.00429   -0.01075
 21 Pd   -0.00103    0.00483   -0.01201
 22 Pd   -0.00111    0.01120    0.01256
 23 Pd    0.00486    0.00010   -0.00398
 24 Au   -0.00153    0.00020    0.02881
 25 Pd   -0.00225    0.00414   -0.00475
 26 Au    0.00486    0.01040    0.00988
 27 Au   -0.00915   -0.02402    0.01073
 28 Pd   -0.00106   -0.01717   -0.00540
 29 Pd    0.00824   -0.00293   -0.00527
 30 Pd   -0.00384   -0.00393   -0.00319
 31 Pd    0.00271    0.00134    0.02365
 32 Pd   -0.00464    0.00207   -0.00592
 33 Pd   -0.00036   -0.00190    0.01498
 34 Pd    0.00603   -0.01350    0.01351
 35 Pd    0.01376    0.00500    0.00641
 36 Pd    0.00091    0.00291    0.00731
 37 Pd    0.00975   -0.00726    0.02578
 38 Pd    0.00791   -0.00036   -0.01948
 39 Pd    0.00083   -0.01956   -0.02059
 40 Pd   -0.00050    0.00603    0.00714
 41 Au   -0.00344    0.01084   -0.00187
 42 Au   -0.00091    0.01308   -0.00104
 43 Au    0.00368    0.01195   -0.02588
 44 Pd   -0.00061    0.00636    0.00118
 45 Pd   -0.01397    0.01043    0.00559
 46 Au    0.00211   -0.01101   -0.00549
 47 Au   -0.00198    0.00219    0.02128

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    37.087    37.086   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    150.663   150.663   1.3% ||
Hamiltonian:                                26.137     0.135   0.0% |
 Atomic:                                     7.202     5.516   0.0% |
  XC Correction:                             1.686     1.686   0.0% |
 Calculate atomic Hamiltonians:             12.861    12.861   0.1% |
 Communicate:                                0.028     0.028   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 5.838     5.838   0.1% |
LCAO initialization:                       122.565     0.378   0.0% |
 LCAO eigensolver:                           6.901     0.003   0.0% |
  Calculate projections:                     0.078     0.078   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.208     0.208   0.0% |
  Orbital Layouts:                           0.463     0.463   0.0% |
  Potential matrix:                          6.063     6.063   0.1% |
  Sum over cells:                            0.049     0.049   0.0% |
 LCAO to grid:                             113.816   113.816   1.0% |
 Set positions (LCAO WFS):                   1.470     0.320   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.823     0.823   0.0% |
  ST tci:                                    0.258     0.258   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.683     0.683   0.0% |
Redistribute:                                0.052     0.052   0.0% |
SCF-cycle:                               11254.018   527.318   4.5% |-|
 Davidson:                                9326.560  1703.665  14.6% |-----|
  Apply H:                                 972.918   954.814   8.2% |--|
   HMM T:                                   18.104    18.104   0.2% |
  Subspace diag:                          1580.446     0.042   0.0% |
   calc_h_matrix:                         1182.040   241.526   2.1% ||
    Apply H:                               940.514   922.106   7.9% |--|
     HMM T:                                 18.408    18.408   0.2% |
   diagonalize:                             39.012    39.012   0.3% |
   rotate_psi:                             359.353   359.353   3.1% ||
  calc. matrices:                         3412.716  1487.022  12.8% |----|
   Apply H:                               1925.694  1889.430  16.2% |-----|
    HMM T:                                  36.264    36.264   0.3% |
  diagonalize:                             971.395   971.395   8.3% |--|
  rotate_psi:                              685.421   685.421   5.9% |-|
 Density:                                  894.087     0.010   0.0% |
  Atomic density matrices:                   2.991     2.991   0.0% |
  Mix:                                     338.072   338.072   2.9% ||
  Multipole moments:                         0.155     0.155   0.0% |
  Pseudo density:                          552.859   552.850   4.7% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              471.472     2.480   0.0% |
  Atomic:                                   81.632    47.389   0.4% |
   XC Correction:                           34.243    34.243   0.3% |
  Calculate atomic Hamiltonians:           267.805   267.805   2.3% ||
  Communicate:                               0.616     0.616   0.0% |
  Poisson:                                   1.308     1.308   0.0% |
  XC 3D grid:                              117.632   117.632   1.0% |
 Orthonormalize:                            34.581     0.004   0.0% |
  calc_s_matrix:                             5.574     5.574   0.0% |
  inverse-cholesky:                          0.694     0.694   0.0% |
  projections:                              19.439    19.439   0.2% |
  rotate_psi_s:                              8.871     8.871   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      55.933    55.933   0.5% |
-------------------------------------------------------------------
Total:                                             11647.139 100.0%

Memory usage: 1.34 GiB
Date: Thu Mar 23 03:48:02 2023
