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

User:   lacmarco@node419.cluster
Date:   Mon Mar 27 07:03:38 2023
Arch:   x86_64
Pid:    36726
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: -8007837.612181

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: 176.03 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 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: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Au     Pd      Pd     Au          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Au                   
                   Pd     Pd                   
             Au     Pd             Pd          
              Pd      Pd    PPd                
        Au             Au             Pd       
                PPd    Pd       Au             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     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 Au     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 Au     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 Pd     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Au     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 Au     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 Pd     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     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 Pd     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 Au    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 Pd     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 07:05:43  -145.956932
iter:   2 07:06:31  -138.202390  -1.30  -1.20
iter:   3 07:07:20  -145.817322  -1.50  -1.26
iter:   4 07:08:09  -135.920777  -1.35  -1.23
iter:   5 07:08:58  -126.666751  -0.60  -1.30
iter:   6 07:09:47  -120.370012  -1.45  -1.65
iter:   7 07:10:35  -114.902446  -1.88  -1.80
iter:   8 07:11:25  -113.721976  -2.26  -1.84
iter:   9 07:12:13  -115.712027  -2.15  -1.92
iter:  10 07:13:01  -113.382348  -2.51  -1.89
iter:  11 07:13:50  -112.738403  -2.68  -2.02
iter:  12 07:14:39  -112.780450  -2.74  -2.14
iter:  13 07:15:27  -112.770826c -3.11  -2.22
iter:  14 07:16:17  -112.590274c -3.57  -2.21
iter:  15 07:17:06  -112.746366c -3.09  -2.31
iter:  16 07:17:56  -112.559141c -3.24  -2.38
iter:  17 07:18:47  -112.448501  -3.81  -2.52
iter:  18 07:19:37  -112.444591c -4.18  -2.78
iter:  19 07:20:27  -112.429671c -4.12  -2.89
iter:  20 07:21:18  -112.426665c -4.06  -3.06
iter:  21 07:22:09  -112.426932c -4.87  -3.35
iter:  22 07:23:00  -112.426190c -5.37  -3.42
iter:  23 07:23:51  -112.428335c -5.28  -3.51
iter:  24 07:24:42  -112.426307c -5.53  -3.49
iter:  25 07:25:33  -112.426629c -6.24  -3.77
iter:  26 07:26:24  -112.426432c -6.29  -3.77
iter:  27 07:27:15  -112.426385c -6.33  -3.85
iter:  28 07:28:07  -112.426378c -6.61  -3.97
iter:  29 07:28:58  -112.426479c -6.67  -4.06c
iter:  30 07:29:50  -112.426211c -6.54  -4.11c
iter:  31 07:30:41  -112.426247c -6.75  -3.99
iter:  32 07:31:33  -112.426221c -7.12  -4.35c
iter:  33 07:32:24  -112.426175c -7.21  -4.28c
iter:  34 07:33:15  -112.426145c -7.52c -4.50c

Converged after 34 iterations.

Dipole moment: (-0.244230, -0.832590, 0.123125) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -185.763061
Potential:      +17.179531
External:        +0.000000
XC:             +60.320451
Entropy (-ST):   -2.262513
Local:           -3.031808
--------------------------
Free energy:   -113.557401
Extrapolated:  -112.426145

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.38704    1.45350
  0   293     -0.37624    1.40960
  0   294     -0.34510    1.27239
  0   295     -0.31114    1.10917

  1   292     -0.36369    1.35608
  1   293     -0.34195    1.25773
  1   294     -0.31543    1.13033
  1   295     -0.29548    1.03131


Fermi level: -0.28921

No gap

Forces in eV/Ang:
  0 Pd    0.21698    0.12387    0.54893
  1 Pd    0.08294   -0.16398    0.29525
  2 Pd    0.08267    0.08059   -0.08134
  3 Pd    0.04608   -0.06819   -0.11975
  4 Au   -0.13078   -0.09336   -0.78903
  5 Pd   -0.02123   -0.20210   -0.29473
  6 Pd   -0.08513    0.01670   -0.06658
  7 Pd   -0.18601   -0.11658   -0.09413
  8 Au    0.15311    0.15483    0.02689
  9 Au   -0.11532   -0.19242   -0.00495
 10 Pd    0.01584   -0.23970    0.30364
 11 Pd    0.17059   -0.01395    0.12168
 12 Pd   -0.09129   -0.12624    0.16477
 13 Pd    0.10793    0.14762   -0.01580
 14 Pd   -0.10392   -0.08184    0.11976
 15 Pd    0.16472    0.09190   -0.13469
 16 Pd    0.16035   -0.08471   -0.11705
 17 Pd    0.05604   -0.06471    0.16627
 18 Pd    0.07139    0.23581    0.16860
 19 Pd   -0.18707   -0.09859    0.20372
 20 Pd    0.02976   -0.03521   -0.04465
 21 Au   -0.05235   -0.12903    0.45959
 22 Pd    0.08537   -0.11751   -0.07496
 23 Pd    0.13156   -0.02949   -0.23637
 24 Au   -0.05184   -0.05961   -0.31015
 25 Pd   -0.00323    0.03655   -0.01408
 26 Pd   -0.00691    0.08296   -0.13465
 27 Pd   -0.08923    0.21824   -0.29109
 28 Pd   -0.09696    0.11714    0.16386
 29 Pd   -0.07367    0.05564    0.11670
 30 Au    0.11131    0.14699    0.26444
 31 Pd   -0.01562    0.03597   -0.01714
 32 Pd   -0.03196    0.02838   -0.10637
 33 Pd   -0.06764    0.05368    0.05958
 34 Pd   -0.03544    0.05503    0.19107
 35 Au   -0.03608    0.20490    0.57019
 36 Pd    0.27390    0.00966   -0.04371
 37 Pd   -0.14912    0.02427   -0.47553
 38 Pd   -0.33213   -0.00561   -0.49740

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301346    0.012387   10.123907    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082774    2.181814   10.098539    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595666    4.038114   10.880105    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797175    1.825024   10.876264    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.266570    3.654350   11.628561    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482693    1.445265   11.677991    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963384    3.298987   12.520031    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158463    1.087448   12.517276    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.705295    2.946432   13.348604    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.883619    0.713495   13.345419    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383816    2.540610   14.195504    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604458    0.364973   14.177307    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065351    2.185587   15.000842    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290441    0.014762   14.982785    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782175    1.823659   15.815565    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603871    4.039245   15.790121    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500851    1.457003   16.611110    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285252    3.657215   16.639442    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184203    1.122687   17.458900    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.953189    3.287458   17.462412    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898127    0.729216   18.256800    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.684748    2.918046   18.307224    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595937    0.354617   19.072994    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395388    2.561632   19.056853    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.864129    4.390463   10.037999    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663822    6.598290   10.067606    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.381541    6.236563   10.874774    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.065558    5.883722   11.678355    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757033    5.507244   12.543075    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477449    5.134725   13.357584    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.188195    4.777491   14.191583    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662583    6.598233   14.982651    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866117    4.399261   14.973728    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.375468    6.233635   15.809548    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.070936    5.867401   16.641922    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.763121    5.516019   17.499059    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.512206    5.130127   18.256895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.162152    4.765219   19.032938    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.938683    6.960443   19.030751    ( 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 07:34:32  -120.284469  -1.57
iter:   2 07:35:25  -169.444204  -1.00  -1.77
iter:   3 07:36:18  -119.081137  -1.61  -1.35
iter:   4 07:37:10  -113.968277  -2.12  -1.91
iter:   5 07:38:03  -113.011825  -2.66  -2.27
iter:   6 07:38:55  -112.889237  -3.65  -2.44
iter:   7 07:39:47  -112.771866c -2.97  -2.54
iter:   8 07:40:39  -112.713291c -4.01  -2.63
iter:   9 07:41:31  -112.688814c -3.96  -2.79
iter:  10 07:42:24  -112.682722c -3.89  -2.91
iter:  11 07:43:17  -112.689201c -4.42  -3.08
iter:  12 07:44:09  -112.681045c -4.90  -3.02
iter:  13 07:45:03  -112.676162c -5.15  -3.14
iter:  14 07:45:56  -112.676267c -4.71  -3.27
iter:  15 07:46:50  -112.675525c -5.04  -3.38
iter:  16 07:47:43  -112.675261c -5.39  -3.51
iter:  17 07:48:35  -112.674954c -5.56  -3.68
iter:  18 07:49:28  -112.674666c -5.67  -3.82
iter:  19 07:50:21  -112.676003c -5.75  -3.90
iter:  20 07:51:14  -112.674582c -6.13  -3.64
iter:  21 07:52:07  -112.674551c -6.70  -4.11c
iter:  22 07:53:00  -112.674503c -6.70  -4.18c
iter:  23 07:53:51  -112.674486c -6.56  -4.31c
iter:  24 07:54:43  -112.674498c -7.10  -4.36c
iter:  25 07:55:35  -112.674630c -7.27  -4.46c
iter:  26 07:56:26  -112.674525c -7.23  -4.35c
iter:  27 07:57:25  -112.674575c -7.26  -4.46c
iter:  28 07:58:36  -112.674583c -7.56c -4.79c

Converged after 28 iterations.

Dipole moment: (-0.296461, -1.765275, 0.237995) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.992583
Potential:      +22.640362
External:        +0.000000
XC:             +60.820701
Entropy (-ST):   -2.255784
Local:           -3.015171
--------------------------
Free energy:   -113.802475
Extrapolated:  -112.674583

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.39652    1.44574
  0   293     -0.38864    1.41362
  0   294     -0.35368    1.25915
  0   295     -0.32159    1.10437

  1   292     -0.37222    1.34334
  1   293     -0.35238    1.25305
  1   294     -0.33183    1.15468
  1   295     -0.30478    1.02067


Fermi level: -0.30064

No gap

Forces in eV/Ang:
  0 Pd    0.15648    0.07392    0.21380
  1 Pd    0.13305   -0.12034    0.11879
  2 Pd   -0.05671    0.07054   -0.04713
  3 Pd    0.05943    0.01636   -0.00282
  4 Au   -0.07431    0.03164   -0.24370
  5 Pd   -0.11775    0.00665   -0.14648
  6 Pd   -0.08837    0.03899   -0.00305
  7 Pd   -0.07874    0.09289    0.11600
  8 Au    0.00687   -0.08962   -0.05672
  9 Au    0.04801    0.09179   -0.02278
 10 Pd    0.11710    0.04158   -0.06529
 11 Pd   -0.00917    0.00630   -0.01213
 12 Pd   -0.00176   -0.00294    0.01143
 13 Pd    0.08095   -0.01484    0.04870
 14 Pd    0.00673    0.07234    0.05604
 15 Pd   -0.05392    0.02956    0.16486
 16 Pd   -0.01932   -0.00770    0.02339
 17 Pd    0.01104   -0.01781   -0.05605
 18 Pd    0.11719    0.05041    0.08962
 19 Pd    0.05076    0.00640    0.12740
 20 Pd    0.02021   -0.03904    0.01306
 21 Au    0.00097    0.01908    0.15409
 22 Pd   -0.03296    0.02171   -0.05279
 23 Pd    0.03477   -0.00586   -0.11433
 24 Au    0.01661   -0.07071   -0.11204
 25 Pd    0.04196   -0.05796    0.00550
 26 Pd   -0.02726    0.04977   -0.05205
 27 Pd   -0.13487   -0.08467   -0.04354
 28 Pd   -0.14368   -0.03196   -0.03433
 29 Pd    0.17665   -0.04107   -0.03056
 30 Au   -0.04513   -0.06467   -0.10250
 31 Pd   -0.08252   -0.03908    0.15975
 32 Pd    0.02940    0.00969    0.13984
 33 Pd   -0.01404    0.03353    0.01616
 34 Pd    0.09417    0.00202   -0.07387
 35 Au    0.09268   -0.07644    0.24777
 36 Pd    0.01682   -0.03908   -0.04515
 37 Pd   -0.07853   -0.01756   -0.18175
 38 Pd   -0.25323    0.05639   -0.20193

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327762    0.025475   10.167201    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102338    2.161581   10.122315    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590694    4.049530   10.871692    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806172    1.825195   10.872484    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.253234    3.655777   11.574552    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466868    1.440360   11.650650    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949532    3.304503   12.517737    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142979    1.096129   12.529584    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.710551    2.939264   13.342039    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.886535    0.719870   13.342333    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399404    2.539147   14.195726    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608139    0.365390   14.179211    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062519    2.181606   15.007020    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303983    0.017055   14.988629    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780081    1.830676   15.826225    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601600    4.045688   15.807588    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502929    1.453591   16.610794    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288278    3.653067   16.636940    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201387    1.135930   17.475294    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.954414    3.285473   17.484691    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901589    0.723166   18.257214    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.683381    2.916831   18.340252    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594112    0.354071   19.064032    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.403635    2.560033   19.035332    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.864798    4.379623   10.014669    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669154    6.591840   10.067915    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377821    6.245363   10.864206    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.045579    5.879004   11.664423    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735695    5.506454   12.543312    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498181    5.131004   13.356962    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.185537    4.773325   14.185877    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.651471    6.594207   15.002811    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869006    4.401324   14.988769    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371724    6.239500   15.813336    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.082097    5.869232   16.637824    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.774071    5.511983   17.547350    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.522193    5.125351   18.249812    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147747    4.763642   18.995879    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.896477    6.967573   18.990461    ( 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 07:59:53  -116.649732  -1.85
iter:   2 08:00:44  -149.266697  -1.28  -1.90
iter:   3 08:01:36  -116.684601  -1.88  -1.46
iter:   4 08:02:28  -113.466805  -2.38  -2.04
iter:   5 08:03:19  -112.904540  -3.01  -2.40
iter:   6 08:04:10  -112.909664  -3.89  -2.67
iter:   7 08:05:03  -112.793016c -3.44  -2.67
iter:   8 08:05:54  -112.785316c -4.54  -2.94
iter:   9 08:06:46  -112.782076c -4.24  -3.00
iter:  10 08:07:38  -112.777788c -4.53  -3.15
iter:  11 08:08:30  -112.776885c -4.92  -3.27
iter:  12 08:09:22  -112.785503c -5.05  -3.36
iter:  13 08:10:14  -112.774813c -5.17  -3.11
iter:  14 08:11:06  -112.774703c -5.14  -3.55
iter:  15 08:11:59  -112.774713c -5.60  -3.63
iter:  16 08:12:51  -112.774512c -5.79  -3.71
iter:  17 08:13:43  -112.774406c -6.09  -3.90
iter:  18 08:14:35  -112.774430c -5.95  -3.99
iter:  19 08:15:27  -112.774289c -6.52  -4.06c
iter:  20 08:16:18  -112.774452c -6.61  -4.08c
iter:  21 08:17:11  -112.774292c -6.98  -4.10c
iter:  22 08:18:02  -112.774265c -6.91  -4.32c
iter:  23 08:18:55  -112.774241c -6.99  -4.48c
iter:  24 08:19:47  -112.774266c -7.51c -4.56c

Converged after 24 iterations.

Dipole moment: (-0.219252, -2.340885, 0.310689) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -192.004708
Potential:      +22.488579
External:        +0.000000
XC:             +60.868440
Entropy (-ST):   -2.242212
Local:           -3.005472
--------------------------
Free energy:   -113.895373
Extrapolated:  -112.774266

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.40889    1.45208
  0   293     -0.40088    1.41968
  0   294     -0.36065    1.24128
  0   295     -0.33165    1.10080

  1   292     -0.38177    1.33791
  1   293     -0.36148    1.24518
  1   294     -0.34425    1.16269
  1   295     -0.31155    1.00065


Fermi level: -0.31142

No gap

Forces in eV/Ang:
  0 Pd    0.08287    0.00890    0.02176
  1 Pd    0.12224   -0.05948    0.02208
  2 Pd   -0.09456    0.05091   -0.00412
  3 Pd    0.01921    0.04287   -0.00234
  4 Au   -0.03551   -0.00987   -0.10119
  5 Pd   -0.04989    0.07075   -0.04326
  6 Pd   -0.01575    0.04282    0.02800
  7 Pd   -0.00407    0.08352    0.16400
  8 Au    0.01529    0.03955    0.02981
  9 Au   -0.02996   -0.00078    0.06558
 10 Pd   -0.02917    0.07436   -0.10724
 11 Pd    0.00713    0.03166   -0.02328
 12 Pd    0.09191    0.03559    0.00880
 13 Pd   -0.03470   -0.06732    0.04054
 14 Pd    0.02176    0.05544    0.01798
 15 Pd   -0.05798   -0.04693    0.04637
 16 Pd   -0.03304    0.02576   -0.00295
 17 Pd    0.01371    0.00336   -0.18130
 18 Pd    0.09476   -0.04472    0.01802
 19 Pd    0.10080    0.03689    0.06243
 20 Pd    0.02433   -0.01212    0.05037
 21 Au    0.00777    0.00775    0.06650
 22 Pd   -0.11576    0.04916   -0.04695
 23 Pd   -0.02833    0.02624   -0.03001
 24 Au    0.00790   -0.04477   -0.01364
 25 Pd    0.04626   -0.06010    0.06605
 26 Pd   -0.04019    0.01787   -0.02490
 27 Pd   -0.07111   -0.09795    0.03783
 28 Pd   -0.01048   -0.03472   -0.02881
 29 Pd   -0.01266   -0.02556   -0.03985
 30 Au    0.01721   -0.02235   -0.09122
 31 Pd    0.01030   -0.04890    0.03467
 32 Pd    0.02660   -0.03470    0.09665
 33 Pd    0.03424   -0.00969   -0.05786
 34 Pd    0.07753   -0.04468   -0.21402
 35 Au    0.02133   -0.05561    0.13343
 36 Pd   -0.05830   -0.02490    0.00079
 37 Pd   -0.01532   -0.01007   -0.01311
 38 Pd   -0.10445    0.04795    0.00331

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.353307    0.033713   10.195703    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.128824    2.142637   10.139343    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576457    4.062551   10.866604    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813079    1.830357   10.868703    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.240900    3.653263   11.526395    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453387    1.445441   11.629224    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940676    3.313078   12.519847    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133504    1.109539   12.556476    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.717337    2.945051   13.344438    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.881259    0.718815   13.350696    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401151    2.545380   14.185324    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613452    0.369932   14.178589    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073349    2.183184   15.013398    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305742    0.010582   14.996436    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780714    1.839963   15.834824    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595104    4.042771   15.818494    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501604    1.454651   16.608245    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292354    3.650925   16.612364    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.222783    1.138300   17.486845    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966400    3.288449   17.505500    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906928    0.718565   18.263965    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.683117    2.915311   18.369986    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577981    0.359046   19.052589    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.404780    2.562775   19.018984    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.865312    4.368069    9.998786    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677822    6.581306   10.077442    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370459    6.252634   10.854375    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.026306    5.866680   11.659849    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.724650    5.503092   12.541989    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502704    5.126850   13.352903    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.188975    4.771037   14.174964    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.648618    6.586193   15.015007    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873411    4.397497   15.006615    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374194    6.241162   15.807293    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096931    5.864316   16.608303    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.780604    5.505871   17.594376    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.522031    5.120119   18.246573    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.137656    4.762004   18.972193    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.859995    6.977110   18.967611    ( 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 08:21:03  -113.261654  -2.03
iter:   2 08:22:04  -118.426043  -2.30  -2.40
iter:   3 08:22:57  -113.039196  -2.71  -1.87
iter:   4 08:23:49  -112.851281  -3.32  -2.58
iter:   5 08:24:42  -112.841515c -3.98  -2.93
iter:   6 08:25:34  -112.836296c -4.24  -3.01
iter:   7 08:26:27  -112.833329c -4.29  -3.12
iter:   8 08:27:19  -112.833547c -4.64  -3.29
iter:   9 08:28:11  -112.843056c -4.91  -3.36
iter:  10 08:29:03  -112.831183c -4.95  -3.15
iter:  11 08:29:56  -112.830905c -5.19  -3.59
iter:  12 08:30:49  -112.830684c -5.52  -3.70
iter:  13 08:31:43  -112.830570c -5.85  -3.77
iter:  14 08:32:38  -112.830488c -5.89  -3.88
iter:  15 08:33:32  -112.830713c -6.14  -4.04c
iter:  16 08:34:27  -112.830414c -6.24  -3.76
iter:  17 08:35:21  -112.830399c -6.72  -4.13c
iter:  18 08:36:16  -112.830413c -6.80  -4.18c
iter:  19 08:37:10  -112.830458c -6.86  -4.26c
iter:  20 08:38:05  -112.830444c -7.05  -4.37c
iter:  21 08:38:59  -112.830413c -7.25  -4.44c
iter:  22 08:39:55  -112.830509c -7.42c -4.47c

Converged after 22 iterations.

Dipole moment: (-0.645293, -2.756595, 0.360835) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -193.143549
Potential:      +23.393425
External:        +0.000000
XC:             +61.017042
Entropy (-ST):   -2.224698
Local:           -2.985077
--------------------------
Free energy:   -113.942858
Extrapolated:  -112.830509

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42354    1.46390
  0   293     -0.41315    1.42217
  0   294     -0.36840    1.22278
  0   295     -0.34147    1.09167

  1   292     -0.39398    1.34036
  1   293     -0.37112    1.23568
  1   294     -0.35362    1.15152
  1   295     -0.31993    0.98423


Fermi level: -0.32308

No gap

Forces in eV/Ang:
  0 Pd    0.01504   -0.02409   -0.02403
  1 Pd    0.04906   -0.02144   -0.00894
  2 Pd   -0.04508   -0.00915    0.00719
  3 Pd    0.00027    0.01575    0.05744
  4 Au    0.00347   -0.03439   -0.01151
  5 Pd    0.02879    0.03534    0.02612
  6 Pd    0.04602   -0.00919    0.02118
  7 Pd    0.00790    0.02307    0.07079
  8 Au   -0.06719   -0.00396    0.02593
  9 Au    0.02203    0.02417    0.04806
 10 Pd   -0.03434    0.04943   -0.07143
 11 Pd   -0.03167    0.02917   -0.05382
 12 Pd    0.04082    0.01350    0.03146
 13 Pd   -0.01400    0.01226   -0.00490
 14 Pd    0.03418   -0.02291    0.01738
 15 Pd   -0.01970   -0.02679    0.02688
 16 Pd    0.00718    0.03514    0.00106
 17 Pd    0.01848   -0.00534   -0.08485
 18 Pd    0.02233   -0.04881   -0.02106
 19 Pd    0.04402    0.03134    0.03261
 20 Pd   -0.00781   -0.01367    0.04295
 21 Au    0.00159    0.02210    0.01522
 22 Pd   -0.06208   -0.02145   -0.03482
 23 Pd   -0.01866    0.03583   -0.00653
 24 Au   -0.02854    0.01514    0.03019
 25 Pd    0.00972   -0.00469    0.06732
 26 Pd   -0.00707    0.00893    0.01801
 27 Pd    0.00779   -0.01100    0.01088
 28 Pd   -0.00942   -0.00385   -0.00688
 29 Pd   -0.01497    0.01781   -0.03540
 30 Au   -0.02603   -0.02679   -0.12562
 31 Pd    0.02957   -0.03999    0.02498
 32 Pd    0.04639   -0.02285    0.02782
 33 Pd    0.01880   -0.03923   -0.06721
 34 Pd    0.02011   -0.00652   -0.03748
 35 Au   -0.03746    0.01647    0.03247
 36 Pd   -0.04361   -0.01313    0.00203
 37 Pd    0.01778    0.01967    0.00465
 38 Pd   -0.02254    0.01427    0.06249

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.362460    0.033553   10.203013    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.141398    2.134487   10.144109    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.568255    4.064813   10.865684    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815158    1.832979   10.874559    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.237691    3.648194   11.509413    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453453    1.449612   11.625614    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943609    3.313871   12.522455    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.130968    1.114944   12.570617    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.711010    2.945657   13.347766    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882880    0.721377   13.357985    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398313    2.551634   14.175732    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611327    0.374387   14.172300    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079813    2.184359   15.019614    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305708    0.011788   14.997531    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784575    1.838849   15.839785    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591991    4.039722   15.824519    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503092    1.458689   16.607437    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295851    3.649308   16.597857    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230868    1.134463   17.488068    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973376    3.292386   17.515700    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907238    0.715448   18.270422    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.682959    2.917232   18.381362    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567540    0.356669   19.045233    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.403758    2.567551   19.012781    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861622    4.366948    9.996881    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680931    6.578564   10.087585    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367989    6.256009   10.853629    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022125    5.863700   11.658223    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.719583    5.502442   12.541576    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502813    5.128341   13.348147    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.186531    4.767542   14.157823    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.650990    6.579591   15.021693    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880131    4.394208   15.013898    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.376452    6.237129   15.798255    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102722    5.862999   16.598926    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.777645    5.507440   17.612503    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.518331    5.117238   18.245571    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.136495    4.764195   18.964019    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.846370    6.981069   18.966583    ( 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 08:41:14  -113.530340  -2.64
iter:   2 08:42:08  -124.741152  -1.99  -2.28
iter:   3 08:43:01  -113.609111  -2.51  -1.72
iter:   4 08:43:54  -112.900409  -3.18  -2.32
iter:   5 08:44:47  -112.852751  -3.80  -2.87
iter:   6 08:45:40  -112.851180c -4.70  -3.25
iter:   7 08:46:34  -112.851405c -5.02  -3.32
iter:   8 08:47:25  -112.849223c -5.06  -3.39
iter:   9 08:48:17  -112.848970c -5.25  -3.51
iter:  10 08:49:10  -112.848416c -5.88  -3.72
iter:  11 08:50:02  -112.847996c -5.62  -3.75
iter:  12 08:50:54  -112.847799c -6.00  -3.95
iter:  13 08:51:46  -112.847646c -6.25  -4.01c
iter:  14 08:52:42  -112.847731c -6.77  -4.19c
iter:  15 08:53:35  -112.847588c -6.66  -4.12c
iter:  16 08:54:28  -112.847672c -6.69  -4.38c
iter:  17 08:55:21  -112.847621c -7.14  -4.45c
iter:  18 08:56:15  -112.847636c -7.50c -4.52c

Converged after 18 iterations.

Dipole moment: (-0.782786, -2.958671, 0.386564) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -192.787501
Potential:      +23.025182
External:        +0.000000
XC:             +60.995659
Entropy (-ST):   -2.217943
Local:           -2.972004
--------------------------
Free energy:   -113.956608
Extrapolated:  -112.847636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42732    1.46706
  0   293     -0.41618    1.42239
  0   294     -0.37010    1.21669
  0   295     -0.34305    1.08475

  1   292     -0.39733    1.34198
  1   293     -0.37314    1.23116
  1   294     -0.35469    1.14217
  1   295     -0.32194    0.97938


Fermi level: -0.32606

No gap

Forces in eV/Ang:
  0 Pd   -0.00292   -0.00542   -0.02225
  1 Pd    0.01651   -0.01299   -0.00910
  2 Pd   -0.01173   -0.02215    0.00896
  3 Pd    0.00779    0.00383    0.03005
  4 Au    0.01617   -0.01147   -0.01016
  5 Pd    0.02112    0.01395    0.01743
  6 Pd    0.02288   -0.01357    0.00459
  7 Pd    0.03036    0.00087   -0.00213
  8 Au   -0.01660    0.02635    0.01321
  9 Au   -0.01615   -0.00304    0.03439
 10 Pd   -0.03834    0.02713   -0.03138
 11 Pd    0.01099    0.01096   -0.02311
 12 Pd    0.02454    0.01617    0.02534
 13 Pd   -0.02304    0.00382   -0.00930
 14 Pd    0.01678   -0.03163    0.05069
 15 Pd    0.00377   -0.01626    0.01122
 16 Pd    0.00749    0.01102   -0.00723
 17 Pd    0.02457    0.00990   -0.02474
 18 Pd   -0.01315   -0.00690   -0.01124
 19 Pd    0.01185   -0.00195    0.01046
 20 Pd    0.00559    0.00218    0.01477
 21 Au   -0.01033    0.00411   -0.00040
 22 Pd   -0.02697   -0.01873   -0.05094
 23 Pd   -0.00519    0.01309   -0.02621
 24 Au   -0.01965    0.00679    0.03155
 25 Pd    0.00653    0.00721    0.05031
 26 Pd    0.00410   -0.01237    0.00429
 27 Pd    0.01688    0.00810   -0.00471
 28 Pd    0.00391    0.00932    0.01218
 29 Pd   -0.04241   -0.00859   -0.03802
 30 Au    0.02058    0.00050   -0.05838
 31 Pd    0.01977   -0.01714    0.00508
 32 Pd   -0.01792   -0.00251    0.00193
 33 Pd    0.02727   -0.02962   -0.03446
 34 Pd   -0.02350   -0.00723   -0.02742
 35 Au   -0.03008    0.01455    0.01386
 36 Pd   -0.01704   -0.00736   -0.02034
 37 Pd    0.00675    0.01268   -0.02101
 38 Pd   -0.01111    0.01567    0.04067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.368934    0.033855   10.206643    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.152182    2.126578   10.147012    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.561675    4.063579   10.865962    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818278    1.835056   10.881596    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.237476    3.644164   11.494694    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455156    1.453739   11.624091    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947245    3.312812   12.524318    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133407    1.118775   12.578650    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.706217    2.949968   13.351021    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.880908    0.722462   13.366980    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391960    2.559128   14.165770    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612655    0.378368   14.165851    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087040    2.187399   15.027090    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302870    0.012650   14.997301    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788928    1.834213   15.851326    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590679    4.035980   15.830783    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504932    1.462096   16.605816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301765    3.649879   16.586013    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.234445    1.132580   17.488385    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979137    3.293833   17.524286    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908791    0.713836   18.276020    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.681123    2.918638   18.389733    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557617    0.352884   19.032563    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.403014    2.571794   19.003634    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.856929    4.366259    9.998979    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684161    6.577548   10.100706    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.366960    6.256365   10.852846    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020763    5.862643   11.655736    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.716072    5.503389   12.543243    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497602    5.127065   13.339558    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.188799    4.765638   14.139802    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.654346    6.573236   15.027415    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880519    4.392307   15.019369    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381803    6.231009   15.788641    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102923    5.861079   16.588449    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.772566    5.509774   17.627996    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.514468    5.114191   18.241181    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.135672    4.767000   18.953571    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.834092    6.986329   18.969134    ( 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 08:57:33  -112.893447  -2.71
iter:   2 08:58:26  -113.072676  -3.43  -2.90
iter:   3 08:59:19  -112.924082c -3.70  -2.54
iter:   4 09:00:12  -112.862818c -4.30  -2.75
iter:   5 09:01:04  -112.859681c -4.81  -3.22
iter:   6 09:01:55  -112.858902c -5.02  -3.36
iter:   7 09:02:48  -112.858587c -5.03  -3.48
iter:   8 09:03:39  -112.858765c -5.37  -3.67
iter:   9 09:04:29  -112.859701c -5.50  -3.77
iter:  10 09:05:17  -112.858349c -5.79  -3.50
iter:  11 09:06:15  -112.857993c -5.88  -3.92
iter:  12 09:07:12  -112.857930c -6.38  -4.07c
iter:  13 09:08:09  -112.857839c -6.59  -4.17c
iter:  14 09:09:05  -112.857809c -6.64  -4.28c
iter:  15 09:10:01  -112.857751c -6.72  -4.45c
iter:  16 09:10:57  -112.857869c -7.21  -4.43c
iter:  17 09:11:53  -112.857802c -7.36  -4.42c
iter:  18 09:12:49  -112.857826c -7.55c -4.63c

Converged after 18 iterations.

Dipole moment: (-1.082344, -3.275907, 0.423333) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -192.422638
Potential:      +22.727122
External:        +0.000000
XC:             +60.919867
Entropy (-ST):   -2.212037
Local:           -2.976159
--------------------------
Free energy:   -113.963844
Extrapolated:  -112.857826

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43062    1.47368
  0   293     -0.41765    1.42188
  0   294     -0.37130    1.21485
  0   295     -0.34323    1.07773

  1   292     -0.39914    1.34295
  1   293     -0.37361    1.22580
  1   294     -0.35361    1.12908
  1   295     -0.32261    0.97479


Fermi level: -0.32765

No gap

Forces in eV/Ang:
  0 Pd   -0.00637    0.00017   -0.01445
  1 Pd   -0.00903   -0.00058   -0.01161
  2 Pd    0.01252   -0.01991    0.00264
  3 Pd    0.00531   -0.01253    0.02104
  4 Au    0.02754    0.00133   -0.00419
  5 Pd    0.01994   -0.00859    0.02030
  6 Pd    0.00934   -0.01693   -0.00867
  7 Pd    0.01087   -0.00323   -0.02316
  8 Au   -0.01061    0.00086    0.03136
  9 Au    0.00872   -0.00404    0.03119
 10 Pd    0.00828    0.00211    0.00531
 11 Pd   -0.00080    0.00156   -0.00405
 12 Pd   -0.01147   -0.00758    0.00913
 13 Pd    0.00839    0.02912   -0.01060
 14 Pd    0.00996   -0.02096    0.01768
 15 Pd   -0.00116   -0.00031   -0.00903
 16 Pd    0.01187    0.00131   -0.02068
 17 Pd    0.01188    0.00517   -0.00791
 18 Pd   -0.02580   -0.00474   -0.00152
 19 Pd   -0.01359   -0.00992    0.00216
 20 Pd   -0.01635   -0.01006    0.00014
 21 Au   -0.00474    0.00262    0.00187
 22 Pd    0.02007   -0.00892   -0.03097
 23 Pd    0.00062   -0.00241   -0.01776
 24 Au   -0.01030    0.01210    0.02245
 25 Pd   -0.00969    0.00326    0.02247
 26 Pd    0.01270   -0.01021    0.01050
 27 Pd    0.02570    0.02385   -0.02503
 28 Pd   -0.00373    0.01356    0.02664
 29 Pd   -0.00968    0.00320   -0.00846
 30 Au   -0.00414    0.00395   -0.00500
 31 Pd   -0.00792   -0.00740    0.01176
 32 Pd   -0.00993    0.00796    0.00596
 33 Pd    0.00745   -0.02534   -0.03580
 34 Pd   -0.01065    0.01069    0.01083
 35 Au   -0.02905    0.02136   -0.01355
 36 Pd   -0.00263   -0.00028   -0.02046
 37 Pd   -0.00108    0.00927   -0.01345
 38 Pd   -0.01250    0.01293    0.00184

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.591    17.591   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     94.525    94.525   1.2% |
Hamiltonian:                                13.088     0.065   0.0% |
 Atomic:                                     1.867     0.820   0.0% |
  XC Correction:                             1.047     1.047   0.0% |
 Calculate atomic Hamiltonians:              6.515     6.515   0.1% |
 Communicate:                                0.089     0.089   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 4.506     4.506   0.1% |
LCAO initialization:                        63.650     0.406   0.0% |
 LCAO eigensolver:                           5.448     0.002   0.0% |
  Calculate projections:                     0.047     0.047   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.560     0.560   0.0% |
  Orbital Layouts:                           0.309     0.309   0.0% |
  Potential matrix:                          4.466     4.466   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              56.303    56.303   0.7% |
 Set positions (LCAO WFS):                   1.493     0.421   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.657     0.657   0.0% |
  ST tci:                                    0.318     0.318   0.0% |
  mktci:                                     0.094     0.094   0.0% |
PWDescriptor:                                0.421     0.421   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                7542.928   345.336   4.4% |-|
 Davidson:                                6362.016  1369.980  17.6% |------|
  Apply H:                                 528.509   518.692   6.7% |--|
   HMM T:                                    9.818     9.818   0.1% |
  Subspace diag:                          1068.820     0.040   0.0% |
   calc_h_matrix:                          732.287   201.626   2.6% ||
    Apply H:                               530.661   520.389   6.7% |--|
     HMM T:                                 10.272    10.272   0.1% |
   diagonalize:                             21.035    21.035   0.3% |
   rotate_psi:                             315.458   315.458   4.1% |-|
  calc. matrices:                         2325.766  1284.720  16.5% |------|
   Apply H:                               1041.045  1021.509  13.1% |----|
    HMM T:                                  19.536    19.536   0.3% |
  diagonalize:                             445.228   445.228   5.7% |-|
  rotate_psi:                              623.714   623.714   8.0% |--|
 Density:                                  484.492     0.008   0.0% |
  Atomic density matrices:                   1.559     1.559   0.0% |
  Mix:                                     185.262   185.262   2.4% ||
  Multipole moments:                         0.144     0.144   0.0% |
  Pseudo density:                          297.519   297.512   3.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              326.646     1.577   0.0% |
  Atomic:                                   58.329    34.081   0.4% |
   XC Correction:                           24.247    24.247   0.3% |
  Calculate atomic Hamiltonians:           157.474   157.474   2.0% ||
  Communicate:                               3.008     3.008   0.0% |
  Poisson:                                   1.197     1.197   0.0% |
  XC 3D grid:                              105.061   105.061   1.4% ||
 Orthonormalize:                            24.438     0.003   0.0% |
  calc_s_matrix:                             4.268     4.268   0.1% |
  inverse-cholesky:                          0.385     0.385   0.0% |
  projections:                              13.120    13.120   0.2% |
  rotate_psi_s:                              6.663     6.663   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.408    36.408   0.5% |
-------------------------------------------------------------------
Total:                                              7768.644 100.0%

Memory usage: 942.02 MiB
Date: Mon Mar 27 09:13:06 2023
