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

User:   lacmarco@node424.cluster
Date:   Mon Mar 27 05:19:18 2023
Arch:   x86_64
Pid:    39757
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: -8387214.729386

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): 33971, 34027
  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*35*140 grid
  Fine grid: 84*70*280 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*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.27 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074480    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971897    6.961004   19.080491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:21:10  -146.209834
iter:   2 05:21:56  -137.789633  -1.29  -1.20
iter:   3 05:22:41  -147.050485  -1.47  -1.26
iter:   4 05:23:26  -133.439665  -1.35  -1.23
iter:   5 05:24:10  -123.964994  -0.68  -1.31
iter:   6 05:24:54  -118.797961  -1.55  -1.64
iter:   7 05:25:39  -114.864485  -2.03  -1.77
iter:   8 05:26:23  -113.100317  -1.91  -1.83
iter:   9 05:27:07  -113.494876  -2.33  -1.97
iter:  10 05:27:51  -112.856950  -2.69  -2.04
iter:  11 05:28:36  -112.817825  -3.19  -2.13
iter:  12 05:29:22  -112.564049  -2.96  -2.17
iter:  13 05:30:11  -112.431458  -3.13  -2.28
iter:  14 05:31:01  -112.347078c -3.12  -2.42
iter:  15 05:31:52  -112.324291c -3.69  -2.59
iter:  16 05:32:40  -112.308314c -3.59  -2.75
iter:  17 05:33:28  -112.310473c -4.16  -2.87
iter:  18 05:34:17  -112.307185c -4.58  -2.86
iter:  19 05:35:07  -112.298754c -4.68  -2.94
iter:  20 05:35:57  -112.298606c -4.55  -3.07
iter:  21 05:36:46  -112.299191c -5.23  -3.20
iter:  22 05:37:35  -112.298010c -4.96  -3.25
iter:  23 05:38:25  -112.297660c -5.44  -3.47
iter:  24 05:39:15  -112.298691c -5.90  -3.63
iter:  25 05:40:04  -112.297183c -5.83  -3.64
iter:  26 05:40:55  -112.297683c -5.81  -3.71
iter:  27 05:41:44  -112.297500c -6.52  -4.04c
iter:  28 05:42:33  -112.297449c -6.68  -4.14c
iter:  29 05:43:23  -112.297405c -7.03  -4.26c
iter:  30 05:44:13  -112.297468c -7.22  -4.35c
iter:  31 05:45:01  -112.297254c -7.17  -4.43c
iter:  32 05:45:52  -112.297428c -7.63c -4.28c

Converged after 32 iterations.

Dipole moment: (-1.198738, -0.399791, 0.020266) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -187.416824
Potential:      +21.518917
External:        +0.000000
XC:             +57.486745
Entropy (-ST):   -2.195874
Local:           -2.788329
--------------------------
Free energy:   -113.395365
Extrapolated:  -112.297428

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42547    1.37050
  0   291     -0.41707    1.33374
  0   292     -0.37731    1.14717
  0   293     -0.36401    1.08154

  1   290     -0.41298    1.31543
  1   291     -0.40149    1.26282
  1   292     -0.36125    1.06780
  1   293     -0.33269    0.92526


Fermi level: -0.34767

No gap

Forces in eV/Ang:
  0 Pd    0.25818    0.12746    0.42188
  1 Au    0.01208   -0.04557   -0.09895
  2 Pd   -0.12660   -0.06852    0.10678
  3 Pd    0.18224    0.22233   -0.07355
  4 Pd   -0.24773   -0.24801   -0.24039
  5 Pd   -0.02161    0.25989   -0.24369
  6 Pd    0.04253   -0.01691   -0.14379
  7 Pd   -0.22413    0.05500    0.02632
  8 Pd    0.27108    0.07472   -0.07923
  9 Au   -0.16026    0.11191    0.18766
 10 Pd   -0.11549   -0.10116    0.11491
 11 Pd    0.10269    0.30251    0.35174
 12 Pd   -0.21702   -0.23108    0.12505
 13 Pd    0.08830    0.37212    0.10674
 14 Pd    0.12255    0.01690    0.01906
 15 Pd    0.10090   -0.01311    0.03511
 16 Pd    0.03258    0.06087   -0.04741
 17 Pd    0.00421   -0.08373    0.18428
 18 Pd    0.07213    0.23674    0.11642
 19 Pd   -0.05358    0.02197    0.33391
 20 Au   -0.03314    0.08913    0.41441
 21 Pd    0.11143    0.02633   -0.08301
 22 Pd   -0.04085    0.01634   -0.09207
 23 Pd   -0.00389    0.12632   -0.30767
 24 Pd    0.14980    0.02755    0.13666
 25 Pd   -0.08894   -0.20561   -0.06087
 26 Au   -0.00154   -0.15059   -0.64368
 27 Au    0.05607   -0.06158   -0.64802
 28 Pd    0.08028   -0.11585   -0.06501
 29 Pd   -0.12588   -0.26381    0.20163
 30 Au   -0.27008   -0.04819    0.19114
 31 Pd   -0.03850   -0.01415   -0.07688
 32 Au    0.22806   -0.02652    0.04953
 33 Pd    0.02230   -0.04003   -0.05016
 34 Pd   -0.03900    0.02524    0.14297
 35 Pd    0.09390   -0.10359    0.31991
 36 Pd    0.08321   -0.21063   -0.06791
 37 Pd   -0.18846   -0.08675   -0.41740
 38 Au   -0.11860   -0.03760   -0.12859

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305466    0.012746   10.111202    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.075689    2.193655   10.059119    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574740    4.023203   10.898917    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810791    1.854076   10.880884    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254875    3.638885   11.683426    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482655    1.491464   11.683096    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.976149    3.295627   12.512311    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154651    1.104606   12.529321    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717092    2.938421   13.337992    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.879125    0.743928   13.364680    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370683    2.554464   14.176631    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597668    0.396620   14.200314    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052778    2.175104   14.996870    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288478    0.037212   14.995038    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804822    1.833533   15.805496    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597490    4.028744   15.807101    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488074    1.471562   16.618074    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280069    3.655314   16.641243    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184277    1.122780   17.453682    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966538    3.299515   17.475431    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.891837    0.741651   18.302706    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701127    2.933582   18.252964    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583314    0.368003   19.071283    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381843    2.577212   19.049724    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884293    4.399179   10.082680    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655251    6.574075   10.062927    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382078    6.213207   10.823871    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.080088    5.855740   11.642662    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.774757    5.483945   12.520188    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.472228    5.102780   13.366077    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.150056    4.757973   14.184254    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660295    6.593220   14.976676    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.892119    4.393771   14.989318    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384462    6.224264   15.798574    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.070580    5.864422   16.637112    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.776119    5.485171   17.474031    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493137    5.108098   18.254475    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.158218    4.754117   19.038750    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.960037    6.957244   19.067632    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:47:13  -118.907945  -1.52
iter:   2 05:48:08  -156.391013  -1.14  -1.81
iter:   3 05:49:01  -117.116113  -1.77  -1.41
iter:   4 05:49:55  -113.242988  -2.20  -1.97
iter:   5 05:50:48  -112.726233  -2.88  -2.33
iter:   6 05:51:42  -112.662556  -2.91  -2.50
iter:   7 05:52:36  -112.598796c -3.59  -2.52
iter:   8 05:53:29  -112.536131c -3.98  -2.62
iter:   9 05:54:23  -112.518194c -3.90  -2.80
iter:  10 05:55:16  -112.510654c -4.05  -2.91
iter:  11 05:56:09  -112.508775c -4.70  -3.07
iter:  12 05:57:03  -112.505336c -4.56  -3.14
iter:  13 05:57:57  -112.507143c -4.84  -3.31
iter:  14 05:58:50  -112.506939c -5.03  -3.42
iter:  15 05:59:44  -112.505417c -5.49  -3.34
iter:  16 06:00:36  -112.504765c -5.30  -3.64
iter:  17 06:01:31  -112.504916c -5.58  -3.81
iter:  18 06:02:23  -112.504879c -6.09  -3.92
iter:  19 06:03:18  -112.504807c -6.46  -3.95
iter:  20 06:04:11  -112.504756c -6.34  -4.02c
iter:  21 06:05:05  -112.504597c -6.53  -4.13c
iter:  22 06:05:57  -112.505101c -6.88  -4.19c
iter:  23 06:06:51  -112.504708c -6.96  -4.05c
iter:  24 06:07:45  -112.504733c -6.99  -4.31c
iter:  25 06:08:38  -112.504727c -7.15  -4.43c
iter:  26 06:09:32  -112.504762c -7.21  -4.48c
iter:  27 06:10:25  -112.504745c -7.53c -4.65c

Converged after 27 iterations.

Dipole moment: (-1.452974, -2.102830, 0.229449) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -192.236173
Potential:      +25.620798
External:        +0.000000
XC:             +58.008071
Entropy (-ST):   -2.194367
Local:           -2.800258
--------------------------
Free energy:   -113.601928
Extrapolated:  -112.504745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42968    1.36254
  0   291     -0.42251    1.33103
  0   292     -0.38339    1.14730
  0   293     -0.37248    1.09358

  1   290     -0.41875    1.31418
  1   291     -0.40253    1.23932
  1   292     -0.36738    1.06822
  1   293     -0.33979    0.93048


Fermi level: -0.35371

No gap

Forces in eV/Ang:
  0 Pd    0.19372    0.14648    0.09817
  1 Au    0.09490   -0.01775   -0.04815
  2 Pd   -0.00385    0.03713   -0.01607
  3 Pd    0.03030   -0.00478   -0.00156
  4 Pd   -0.07544   -0.00803   -0.10282
  5 Pd   -0.09002    0.00106   -0.11668
  6 Pd   -0.09259    0.05032    0.04465
  7 Pd   -0.04999    0.05805    0.07155
  8 Pd    0.02095   -0.05419   -0.00809
  9 Au    0.10656   -0.04043   -0.09623
 10 Pd   -0.00751    0.00119    0.02560
 11 Pd    0.02614   -0.08006   -0.12462
 12 Pd   -0.00577    0.09747    0.08071
 13 Pd   -0.05441   -0.12130   -0.01154
 14 Pd   -0.05243    0.01276    0.11900
 15 Pd    0.04096    0.02390    0.06073
 16 Pd    0.03031   -0.00671    0.06192
 17 Pd    0.04185   -0.03794   -0.05498
 18 Pd    0.11827    0.02044    0.15073
 19 Pd    0.06004    0.01005    0.14700
 20 Au   -0.01776   -0.00013    0.20127
 21 Pd    0.01442   -0.02128   -0.03736
 22 Pd   -0.05242    0.04102   -0.06565
 23 Pd   -0.02931   -0.01293   -0.10545
 24 Pd    0.11935   -0.07164   -0.02588
 25 Pd    0.05109   -0.01833    0.02412
 26 Au   -0.03299    0.00739   -0.17641
 27 Au   -0.27904   -0.11730    0.00060
 28 Pd   -0.05650    0.02546    0.02679
 29 Pd    0.05000    0.06228   -0.07214
 30 Au    0.12964    0.01409   -0.14580
 31 Pd    0.01401    0.00126    0.15527
 32 Au   -0.10270   -0.01678    0.03634
 33 Pd   -0.08965    0.05550    0.06554
 34 Pd    0.09059    0.00432   -0.08122
 35 Pd    0.05642   -0.01013    0.16093
 36 Pd   -0.00302   -0.01437   -0.05038
 37 Pd   -0.10561   -0.02242   -0.17029
 38 Au   -0.09236    0.00193   -0.06374

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.332727    0.031819   10.131632    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.086443    2.190659   10.051553    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571437    4.025746   10.899569    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818280    1.858602   10.879039    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240913    3.632361   11.666607    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472223    1.497488   11.664672    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966891    3.300799   12.513973    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144037    1.112266   12.537820    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.725566    2.934136   13.335298    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887250    0.742008   13.358319    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367229    2.552296   14.182070    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602889    0.394654   14.194546    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047209    2.180616   15.008625    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284476    0.032276   14.996190    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801818    1.835327   15.819070    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604306    4.031085   15.814604    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492162    1.472205   16.623834    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284786    3.649221   16.639360    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198977    1.130419   17.472973    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971950    3.301125   17.499253    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.889123    0.743662   18.334351    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705252    2.931831   18.246952    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576598    0.372904   19.061940    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378517    2.578656   19.031086    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900877    4.391894   10.082928    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658872    6.567377   10.064208    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.378401    6.210601   10.789760    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.050549    5.841386   11.628000    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.770343    5.484123   12.521668    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.474888    5.103660   13.362694    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.158233    4.758435   14.172498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660967    6.593038   14.992075    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.885962    4.391315   14.994456    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.375069    6.229483   15.804671    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.079698    5.865473   16.631392    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784483    5.481698   17.499074    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.494695    5.101723   18.247368    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.142272    4.749670   19.010459    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.947142    6.956602   19.057670    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:11:46  -115.218180  -2.09
iter:   2 06:12:40  -137.892680  -1.48  -1.99
iter:   3 06:13:35  -114.923485  -2.06  -1.55
iter:   4 06:14:31  -112.823482  -2.56  -2.14
iter:   5 06:15:28  -112.629818  -3.31  -2.61
iter:   6 06:16:22  -112.635954c -3.70  -2.82
iter:   7 06:17:17  -112.584236c -4.23  -2.78
iter:   8 06:18:11  -112.580601c -4.62  -3.08
iter:   9 06:19:07  -112.577295c -4.43  -3.16
iter:  10 06:20:04  -112.576380c -5.04  -3.35
iter:  11 06:20:59  -112.576173c -5.52  -3.43
iter:  12 06:21:55  -112.579779c -4.87  -3.48
iter:  13 06:22:51  -112.575652c -5.42  -3.22
iter:  14 06:23:48  -112.574900c -5.86  -3.72
iter:  15 06:24:43  -112.574588c -5.90  -3.77
iter:  16 06:25:40  -112.574576c -6.12  -3.98
iter:  17 06:26:34  -112.574584c -6.37  -4.19c
iter:  18 06:27:31  -112.574752c -6.72  -4.33c
iter:  19 06:28:27  -112.574544c -7.09  -4.38c
iter:  20 06:29:23  -112.574741c -7.13  -4.30c
iter:  21 06:30:19  -112.574742c -7.27  -4.48c
iter:  22 06:31:15  -112.574745c -7.55c -4.58c

Converged after 22 iterations.

Dipole moment: (-1.665086, -2.610494, 0.292786) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.673422
Potential:      +26.743477
External:        +0.000000
XC:             +58.232692
Entropy (-ST):   -2.185248
Local:           -2.784868
--------------------------
Free energy:   -113.667369
Extrapolated:  -112.574745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43437    1.35585
  0   291     -0.42793    1.32738
  0   292     -0.39007    1.14946
  0   293     -0.38216    1.11062

  1   290     -0.42333    1.30670
  1   291     -0.40448    1.21903
  1   292     -0.37291    1.06473
  1   293     -0.34631    0.93189


Fermi level: -0.35995

No gap

Forces in eV/Ang:
  0 Pd    0.10208    0.06458    0.06495
  1 Au    0.12254    0.02866    0.00901
  2 Pd    0.01715    0.04752   -0.02449
  3 Pd   -0.03214   -0.02563    0.00105
  4 Pd   -0.04652   -0.01536   -0.06484
  5 Pd   -0.02691   -0.06419   -0.05180
  6 Pd   -0.02956   -0.02306    0.01193
  7 Pd   -0.00426    0.00215    0.08721
  8 Pd   -0.05432   -0.00461    0.05773
  9 Au    0.02654   -0.01199   -0.00656
 10 Pd    0.01082    0.03567   -0.00873
 11 Pd   -0.02693   -0.06425   -0.08963
 12 Pd    0.05097    0.00747    0.03286
 13 Pd    0.00682   -0.07245   -0.00635
 14 Pd   -0.05051   -0.01382    0.03785
 15 Pd   -0.02609    0.00363   -0.02380
 16 Pd    0.02482   -0.04881   -0.01875
 17 Pd    0.04901    0.01826   -0.15856
 18 Pd    0.07934   -0.02695    0.07141
 19 Pd    0.06765    0.01859    0.08671
 20 Au   -0.01741    0.00375    0.15053
 21 Pd   -0.01936   -0.02222    0.01587
 22 Pd   -0.02189    0.01485   -0.02532
 23 Pd   -0.02604   -0.03595   -0.00200
 24 Pd    0.03356   -0.01549   -0.00077
 25 Pd    0.04681    0.03166    0.03967
 26 Au   -0.04121    0.01034   -0.11066
 27 Au   -0.09178   -0.03506   -0.03815
 28 Pd   -0.07885    0.05587    0.04843
 29 Pd    0.04567    0.07348   -0.05200
 30 Au   -0.01327    0.01045   -0.05444
 31 Pd   -0.00822    0.01694    0.08410
 32 Au    0.01746   -0.03058    0.06268
 33 Pd    0.00894    0.01554   -0.00731
 34 Pd    0.04672   -0.00159   -0.09892
 35 Pd    0.01311   -0.00228    0.07876
 36 Pd   -0.02027    0.03222   -0.00908
 37 Pd   -0.05157    0.02184   -0.05570
 38 Au   -0.08548    0.00058   -0.01211

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.368183    0.054535   10.160008    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.113342    2.193462   10.047799    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.570717    4.034160   10.897384    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.819339    1.860035   10.877094    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.221828    3.622343   11.643047    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462079    1.493523   11.642562    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957928    3.298985   12.514460    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134379    1.117284   12.557671    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.724707    2.932501   13.342778    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.893160    0.740850   13.357226    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365512    2.555797   14.185108    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602427    0.387513   14.181936    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049798    2.180727   15.022189    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285209    0.023422   14.997426    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793562    1.834060   15.832614    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604737    4.032639   15.814667    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499043    1.464985   16.622550    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295736    3.648057   16.613749    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.221228    1.133375   17.496807    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985534    3.305532   17.531615    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.884199    0.746791   18.383045    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705732    2.927527   18.245422    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568815    0.378160   19.051422    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372274    2.575175   19.016526    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.917324    4.386105   10.085205    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667342    6.566226   10.070761    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.369367    6.208622   10.743010    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.021061    5.827239   11.603328    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.755728    5.492058   12.529783    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.482072    5.112542   13.355319    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.155349    4.759682   14.160454    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659208    6.595680   15.013002    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.889855    4.384320   15.008766    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372448    6.234070   15.805509    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.091659    5.866128   16.613678    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.792416    5.477874   17.530400    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493295    5.100742   18.241187    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.122332    4.749883   18.979960    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.923912    6.955762   19.048554    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:32:38  -113.722858  -1.99
iter:   2 06:33:34  -121.465864  -1.97  -2.19
iter:   3 06:34:30  -113.321771  -2.38  -1.79
iter:   4 06:35:25  -112.679167  -3.03  -2.34
iter:   5 06:36:22  -112.662201  -3.56  -2.80
iter:   6 06:37:17  -112.642534c -4.08  -2.83
iter:   7 06:38:13  -112.630107c -4.49  -2.98
iter:   8 06:39:09  -112.627998c -4.32  -3.13
iter:   9 06:40:05  -112.626454c -4.90  -3.30
iter:  10 06:41:01  -112.627244c -4.97  -3.44
iter:  11 06:41:57  -112.625534c -5.34  -3.53
iter:  12 06:42:53  -112.625632c -5.61  -3.61
iter:  13 06:43:49  -112.625164c -5.85  -3.78
iter:  14 06:44:46  -112.625568c -5.98  -3.75
iter:  15 06:45:42  -112.625105c -6.17  -3.98
iter:  16 06:46:39  -112.625253c -6.37  -4.07c
iter:  17 06:47:34  -112.625128c -6.64  -4.22c
iter:  18 06:48:31  -112.625302c -6.87  -4.24c
iter:  19 06:49:27  -112.625140c -7.05  -4.29c
iter:  20 06:50:24  -112.625327c -6.99  -4.40c
iter:  21 06:51:20  -112.625211c -7.37  -4.41c
iter:  22 06:52:19  -112.625275c -7.61c -4.65c

Converged after 22 iterations.

Dipole moment: (-1.564088, -3.120635, 0.356342) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -195.198070
Potential:      +27.948237
External:        +0.000000
XC:             +58.480541
Entropy (-ST):   -2.169835
Local:           -2.771066
--------------------------
Free energy:   -113.710192
Extrapolated:  -112.625275

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44372    1.35910
  0   291     -0.43441    1.31791
  0   292     -0.40186    1.16506
  0   293     -0.39402    1.12672

  1   290     -0.42938    1.29512
  1   291     -0.40725    1.19115
  1   292     -0.37941    1.05427
  1   293     -0.35515    0.93311


Fermi level: -0.36854

No gap

Forces in eV/Ang:
  0 Pd    0.01760    0.00280   -0.01426
  1 Au    0.06396    0.04554    0.03502
  2 Pd   -0.01045    0.00274    0.02091
  3 Pd   -0.00240   -0.01571    0.01728
  4 Pd    0.01668   -0.01726   -0.02022
  5 Pd   -0.00915   -0.05171    0.03694
  6 Pd    0.00010    0.00188    0.03905
  7 Pd    0.02300   -0.00271    0.04713
  8 Pd   -0.03960    0.03403    0.00727
  9 Au   -0.02375   -0.01182    0.04841
 10 Pd   -0.01505   -0.00246   -0.06686
 11 Pd   -0.01473   -0.00197   -0.06106
 12 Pd    0.06034   -0.01706   -0.00494
 13 Pd    0.00800   -0.02055   -0.00948
 14 Pd   -0.00648   -0.06620    0.02360
 15 Pd   -0.01145   -0.01402   -0.02470
 16 Pd    0.01255   -0.01355   -0.07186
 17 Pd   -0.00056    0.00184   -0.03996
 18 Pd   -0.00054   -0.00714   -0.00540
 19 Pd    0.01654    0.01488    0.01586
 20 Au    0.00248    0.00021    0.05169
 21 Pd   -0.00881   -0.01656    0.03352
 22 Pd   -0.00023   -0.01555   -0.00172
 23 Pd    0.00102    0.00205   -0.00016
 24 Pd   -0.01221    0.05162    0.01425
 25 Pd    0.00531    0.05305    0.03858
 26 Au    0.00946    0.00157   -0.02373
 27 Au    0.02718   -0.01400   -0.00438
 28 Pd   -0.04028    0.01642    0.04412
 29 Pd   -0.03818    0.04038   -0.04509
 30 Au    0.03114   -0.01164   -0.07071
 31 Pd    0.01112    0.00168    0.03787
 32 Au   -0.00092   -0.01460    0.02281
 33 Pd    0.00907    0.01392   -0.02297
 34 Pd    0.01891   -0.00989   -0.03639
 35 Pd   -0.02504    0.01707    0.00921
 36 Pd   -0.01473    0.01369   -0.00971
 37 Pd   -0.00824    0.03105    0.00809
 38 Au   -0.05364   -0.01631    0.02534

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.380247    0.061337   10.166366    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.127242    2.199155   10.050406    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.568662    4.036130   10.899882    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820464    1.859286   10.878548    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.218470    3.617230   11.634003    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457892    1.487621   11.640669    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955354    3.299503   12.519334    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133878    1.118841   12.568020    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721163    2.936065   13.344497    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891917    0.739153   13.362626    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362716    2.555645   14.178192    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601339    0.386355   14.172124    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056668    2.178871   15.025563    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286006    0.019428   14.996796    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791197    1.825863   15.839557    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604399    4.031424   15.812583    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502342    1.462248   16.614011    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298130    3.647194   16.604487    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226903    1.134356   17.502789    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990484    3.308375   17.542653    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.883270    0.747763   18.402439    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705423    2.924565   18.248443    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566558    0.377756   19.048098    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370916    2.575237   19.011179    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.920921    4.390690   10.087648    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669735    6.571431   10.076726    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.368540    6.207885   10.726705    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.015886    5.821213   11.595575    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747820    5.495272   12.536722    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478656    5.118711   13.348406    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.159221    4.758419   14.148519    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660298    6.596296   15.023034    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.890082    4.380956   15.014775    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372025    6.237148   15.803446    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097100    5.865184   16.605677    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.791855    5.478727   17.540555    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491565    5.101116   18.237931    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.115600    4.753080   18.971524    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.911470    6.953444   19.048690    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:53:42  -112.804355  -2.79
iter:   2 06:54:38  -115.965445  -2.62  -2.57
iter:   3 06:55:34  -112.723777  -3.01  -1.99
iter:   4 06:56:29  -112.642803  -3.82  -2.80
iter:   5 06:57:25  -112.639570c -4.49  -3.29
iter:   6 06:58:21  -112.638601c -5.05  -3.32
iter:   7 06:59:17  -112.637652c -4.95  -3.48
iter:   8 07:00:14  -112.637870c -5.45  -3.65
iter:   9 07:01:09  -112.637216c -5.58  -3.79
iter:  10 07:02:05  -112.638255c -5.95  -3.95
iter:  11 07:03:01  -112.637408c -6.13  -3.82
iter:  12 07:03:57  -112.637211c -6.38  -4.11c
iter:  13 07:04:53  -112.637404c -6.79  -4.27c
iter:  14 07:05:50  -112.637170c -6.68  -4.24c
iter:  15 07:06:46  -112.637202c -7.04  -4.46c
iter:  16 07:07:42  -112.637157c -7.35  -4.54c
iter:  17 07:08:39  -112.637248c -7.51c -4.54c

Converged after 17 iterations.

Dipole moment: (-1.427325, -3.155667, 0.359952) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -195.413238
Potential:      +28.098159
External:        +0.000000
XC:             +58.520257
Entropy (-ST):   -2.164547
Local:           -2.760153
--------------------------
Free energy:   -113.719522
Extrapolated:  -112.637248

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44774    1.36305
  0   291     -0.43673    1.31431
  0   292     -0.40659    1.17289
  0   293     -0.39722    1.12710

  1   290     -0.43150    1.29056
  1   291     -0.40865    1.18288
  1   292     -0.38138    1.04854
  1   293     -0.35842    0.93388


Fermi level: -0.37166

No gap

Forces in eV/Ang:
  0 Pd   -0.01015    0.00906   -0.02530
  1 Au    0.01962    0.03210    0.02886
  2 Pd   -0.00930   -0.00289    0.01778
  3 Pd    0.00630    0.00204    0.02278
  4 Pd    0.01289   -0.01362   -0.01065
  5 Pd    0.01250   -0.02145    0.03003
  6 Pd    0.03078   -0.01643    0.01231
  7 Pd    0.01797   -0.00250   -0.00970
  8 Pd   -0.03427    0.01391    0.00523
  9 Au   -0.00802    0.00079    0.01957
 10 Pd    0.00365    0.01921   -0.04729
 11 Pd   -0.01037   -0.00270   -0.03222
 12 Pd    0.00381   -0.00368    0.00826
 13 Pd    0.00829    0.01147   -0.00273
 14 Pd    0.01662   -0.01939    0.01878
 15 Pd   -0.00891   -0.01662   -0.01177
 16 Pd    0.00213    0.00328   -0.03864
 17 Pd    0.00028    0.00691   -0.02549
 18 Pd   -0.02362   -0.00152   -0.01609
 19 Pd   -0.00857    0.00051   -0.00432
 20 Au   -0.00644    0.00294    0.01354
 21 Pd    0.00471   -0.00450    0.01152
 22 Pd    0.00710   -0.00993   -0.01136
 23 Pd    0.00467    0.00477   -0.00660
 24 Pd   -0.00440    0.04214    0.00910
 25 Pd    0.00179    0.03461    0.03238
 26 Au    0.01314   -0.01641    0.00604
 27 Au    0.04020    0.01072   -0.01448
 28 Pd   -0.00996   -0.00016    0.02295
 29 Pd   -0.00520    0.00172   -0.01716
 30 Au   -0.03013   -0.00907   -0.01415
 31 Pd   -0.00662   -0.01978    0.03179
 32 Au    0.01740   -0.01634    0.02388
 33 Pd    0.02973   -0.02339   -0.03058
 34 Pd   -0.01570   -0.00740   -0.00652
 35 Pd   -0.02386    0.01230   -0.00921
 36 Pd   -0.01347   -0.00194   -0.01122
 37 Pd    0.00202    0.01183    0.01944
 38 Au   -0.02533   -0.01073    0.01835

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.383436    0.065432   10.165184    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.134310    2.204979   10.054742    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566781    4.036493   10.902919    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.821887    1.859310   10.882085    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.218883    3.613962   11.629419    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457810    1.483087   11.643542    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958199    3.297825   12.522744    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135892    1.119353   12.569961    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715662    2.938556   13.345544    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891261    0.738473   13.366066    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362384    2.558201   14.169945    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599833    0.385103   14.164092    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059037    2.178626   15.028152    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286919    0.019007   14.996141    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792481    1.821020   15.844899    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603416    4.028981   15.810879    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503732    1.461958   16.606829    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299059    3.647599   16.598239    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225976    1.134567   17.503228    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991034    3.309278   17.546010    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.882036    0.748406   18.410857    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706099    2.922992   18.250582    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566557    0.376556   19.045187    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371006    2.575848   19.008064    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.922121    4.397240   10.089353    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670970    6.577494   10.082961    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.369942    6.205505   10.722011    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.018007    5.820190   11.591665    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.743939    5.496266   12.541943    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477302    5.121076   13.343616    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.157254    4.756919   14.142182    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659829    6.593737   15.031236    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.891662    4.377711   15.019874    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.375283    6.235206   15.799196    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097078    5.863933   16.602079    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788800    5.480609   17.543119    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.489228    5.100840   18.235135    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.113341    4.755411   18.970757    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.904004    6.951345   19.050822    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:10:02  -112.830691  -3.16
iter:   2 07:10:59  -116.811653  -2.53  -2.53
iter:   3 07:11:55  -112.719418  -2.98  -1.94
iter:   4 07:12:49  -112.649044  -3.90  -2.83
iter:   5 07:13:46  -112.643373c -4.66  -3.35
iter:   6 07:14:41  -112.643016c -5.30  -3.56
iter:   7 07:15:38  -112.642457c -5.24  -3.68
iter:   8 07:16:33  -112.642555c -5.87  -3.81
iter:   9 07:17:29  -112.642943c -6.17  -4.03c
iter:  10 07:18:25  -112.642270c -6.33  -3.97
iter:  11 07:19:21  -112.642617c -6.20  -4.15c
iter:  12 07:20:18  -112.642486c -6.76  -4.19c
iter:  13 07:21:12  -112.642459c -7.12  -4.35c
iter:  14 07:22:10  -112.642308c -7.02  -4.43c
iter:  15 07:23:03  -112.642267c -7.29  -4.59c
iter:  16 07:24:00  -112.642484c -7.29  -4.58c
iter:  17 07:24:56  -112.642301c -7.50c -4.53c

Converged after 17 iterations.

Dipole moment: (-1.284996, -3.285615, 0.373837) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -195.241991
Potential:      +27.953693
External:        +0.000000
XC:             +58.493855
Entropy (-ST):   -2.163360
Local:           -2.766177
--------------------------
Free energy:   -113.723981
Extrapolated:  -112.642301

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44862    1.36463
  0   291     -0.43777    1.31669
  0   292     -0.40668    1.17084
  0   293     -0.39789    1.12789

  1   290     -0.43197    1.29035
  1   291     -0.40907    1.18239
  1   292     -0.38097    1.04396
  1   293     -0.35873    0.93288


Fermi level: -0.37218

No gap

Forces in eV/Ang:
  0 Pd   -0.00155    0.02105   -0.02000
  1 Au   -0.00276    0.01587    0.00704
  2 Pd   -0.00330   -0.00153    0.01175
  3 Pd    0.01617    0.00641    0.01186
  4 Pd    0.00620   -0.00353   -0.01481
  5 Pd    0.00814    0.00438    0.01281
  6 Pd    0.01609    0.00273    0.01227
  7 Pd    0.00830   -0.00265   -0.01347
  8 Pd   -0.00005   -0.00189    0.01118
  9 Au   -0.00360   -0.00359    0.03162
 10 Pd   -0.00725    0.00156   -0.02224
 11 Pd    0.00330    0.00607   -0.00850
 12 Pd   -0.00575   -0.00995    0.00620
 13 Pd   -0.00367    0.01088   -0.00292
 14 Pd    0.00941   -0.01588    0.00910
 15 Pd    0.00763   -0.01088   -0.00771
 16 Pd    0.00191    0.00567   -0.02710
 17 Pd   -0.00643    0.00261   -0.00281
 18 Pd   -0.01976   -0.00016   -0.00108
 19 Pd   -0.01300   -0.01075    0.00215
 20 Au   -0.00653    0.00158   -0.00419
 21 Pd    0.00128   -0.00122    0.00203
 22 Pd   -0.00499   -0.00345   -0.02358
 23 Pd    0.00491    0.00243   -0.01680
 24 Pd    0.01106    0.02457    0.00378
 25 Pd    0.00106    0.01453    0.01954
 26 Au    0.00839   -0.01806    0.00975
 27 Au    0.02566    0.00572   -0.00621
 28 Pd    0.00631    0.00073    0.01847
 29 Pd   -0.01025   -0.00977   -0.00101
 30 Au   -0.00208    0.00045   -0.00601
 31 Pd    0.00313   -0.00803    0.01243
 32 Au   -0.00904   -0.00692    0.01344
 33 Pd    0.00666   -0.01488   -0.01998
 34 Pd   -0.01547   -0.00162   -0.00249
 35 Pd   -0.01335    0.00440    0.00144
 36 Pd   -0.00565   -0.00356   -0.01851
 37 Pd   -0.00706   -0.00532    0.00225
 38 Au   -0.00368    0.00067    0.00702

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.038    18.038   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     96.660    96.660   1.3% ||
Hamiltonian:                                14.777     0.064   0.0% |
 Atomic:                                     2.674     1.329   0.0% |
  XC Correction:                             1.346     1.346   0.0% |
 Calculate atomic Hamiltonians:              7.199     7.199   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 4.788     4.788   0.1% |
LCAO initialization:                        55.643     0.417   0.0% |
 LCAO eigensolver:                           5.265     0.001   0.0% |
  Calculate projections:                     0.036     0.036   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.481     0.481   0.0% |
  Orbital Layouts:                           0.277     0.277   0.0% |
  Potential matrix:                          4.410     4.410   0.1% |
  Sum over cells:                            0.024     0.024   0.0% |
 LCAO to grid:                              48.515    48.515   0.6% |
 Set positions (LCAO WFS):                   1.446     0.338   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.677     0.677   0.0% |
  ST tci:                                    0.333     0.333   0.0% |
  mktci:                                     0.095     0.095   0.0% |
PWDescriptor:                                0.505     0.505   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                7329.329   250.882   3.3% ||
 Davidson:                                6258.483  1384.092  18.3% |------|
  Apply H:                                 505.619   497.288   6.6% |--|
   HMM T:                                    8.331     8.331   0.1% |
  Subspace diag:                          1041.519     0.034   0.0% |
   calc_h_matrix:                          707.100   202.662   2.7% ||
    Apply H:                               504.438   496.122   6.6% |--|
     HMM T:                                  8.316     8.316   0.1% |
   diagonalize:                             19.337    19.337   0.3% |
   rotate_psi:                             315.048   315.048   4.2% |-|
  calc. matrices:                         2284.982  1280.568  17.0% |------|
   Apply H:                               1004.414   987.933  13.1% |----|
    HMM T:                                  16.481    16.481   0.2% |
  diagonalize:                             413.158   413.158   5.5% |-|
  rotate_psi:                              629.113   629.113   8.3% |--|
 Density:                                  471.171     0.007   0.0% |
  Atomic density matrices:                   1.479     1.479   0.0% |
  Mix:                                     176.997   176.997   2.3% ||
  Multipole moments:                         0.133     0.133   0.0% |
  Pseudo density:                          292.554   292.547   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              322.327     1.503   0.0% |
  Atomic:                                   58.381    29.259   0.4% |
   XC Correction:                           29.123    29.123   0.4% |
  Calculate atomic Hamiltonians:           157.435   157.435   2.1% ||
  Communicate:                               0.670     0.670   0.0% |
  Poisson:                                   1.153     1.153   0.0% |
  XC 3D grid:                              103.185   103.185   1.4% ||
 Orthonormalize:                            26.467     0.003   0.0% |
  calc_s_matrix:                             4.617     4.617   0.1% |
  inverse-cholesky:                          0.338     0.338   0.0% |
  projections:                              14.452    14.452   0.2% |
  rotate_psi_s:                              7.058     7.058   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      39.104    39.104   0.5% |
-------------------------------------------------------------------
Total:                                              7554.082 100.0%

Memory usage: 960.40 MiB
Date: Mon Mar 27 07:25:12 2023
