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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 07:22:41 2023
Arch:   x86_64
Pid:    69314
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: 173.84 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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd             Au                   
                   Pd     Au                   
             Pd     Pd             Au          
              Au      Pd    PPd                
        Pd             Pd             Pd       
                PAu    Pd       Pd             
           Au                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    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 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 07:24:53  -143.448991
iter:   2 07:25:42  -135.514518  -1.35  -1.21
iter:   3 07:26:31  -151.806451  -1.39  -1.26
iter:   4 07:27:17  -130.025322  -1.37  -1.21
iter:   5 07:28:03  -120.946646  -0.66  -1.33
iter:   6 07:28:52  -116.308831  -1.68  -1.71
iter:   7 07:29:42  -114.263319  -2.22  -1.81
iter:   8 07:30:28  -114.987956  -2.01  -1.83
iter:   9 07:31:15  -112.579741  -2.53  -1.85
iter:  10 07:32:04  -111.736948  -2.38  -1.93
iter:  11 07:32:52  -111.788900  -2.34  -2.01
iter:  12 07:33:39  -111.523344c -2.93  -2.12
iter:  13 07:34:26  -111.597453c -3.24  -2.22
iter:  14 07:35:15  -111.616313c -3.04  -2.24
iter:  15 07:36:03  -111.439125c -3.35  -2.32
iter:  16 07:36:49  -111.272466  -3.48  -2.39
iter:  17 07:37:37  -111.239828c -3.87  -2.66
iter:  18 07:38:25  -111.216370c -3.82  -2.74
iter:  19 07:39:14  -111.212188c -4.10  -3.04
iter:  20 07:40:03  -111.212556c -4.45  -3.28
iter:  21 07:40:51  -111.212247c -5.21  -3.39
iter:  22 07:41:41  -111.211947c -5.56  -3.32
iter:  23 07:42:30  -111.211078c -5.36  -3.45
iter:  24 07:43:18  -111.211193c -5.52  -3.57
iter:  25 07:44:07  -111.211184c -6.01  -3.67
iter:  26 07:44:55  -111.211200c -5.97  -3.78
iter:  27 07:45:46  -111.211960c -5.90  -3.88
iter:  28 07:46:34  -111.211077c -6.35  -3.85
iter:  29 07:47:19  -111.211313c -6.75  -3.90
iter:  30 07:48:04  -111.211261c -6.49  -4.19c
iter:  31 07:48:53  -111.211208c -6.90  -4.33c
iter:  32 07:49:41  -111.211182c -7.27  -4.42c
iter:  33 07:50:30  -111.211115c -7.28  -4.46c
iter:  34 07:51:20  -111.211453c -7.40  -4.52c
iter:  35 07:52:09  -111.211138c -7.37  -4.21c
iter:  36 07:52:56  -111.211129c -7.90c -4.69c

Converged after 36 iterations.

Dipole moment: (-0.422292, -0.553568, 0.066115) |e|*Ang

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

Kinetic:       -176.076843
Potential:      +14.219068
External:        +0.000000
XC:             +54.547210
Entropy (-ST):   -2.132488
Local:           -2.834320
--------------------------
Free energy:   -112.277372
Extrapolated:  -111.211129

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.35682    1.44956
  0   291     -0.33275    1.34858
  0   292     -0.28185    1.10887
  0   293     -0.26310    1.01558

  1   290     -0.33056    1.33892
  1   291     -0.29712    1.18356
  1   292     -0.27379    1.06888
  1   293     -0.25675    0.98383


Fermi level: -0.25999

No gap

Forces in eV/Ang:
  0 Pd    0.30098    0.03953    0.46832
  1 Pd    0.04399   -0.00446    0.43316
  2 Pd    0.14404    0.23180   -0.06428
  3 Au   -0.10330   -0.03773   -0.49901
  4 Pd   -0.01343    0.05586   -0.39206
  5 Au    0.24193    0.01268   -0.76677
  6 Pd   -0.16109   -0.03695   -0.17967
  7 Pd   -0.03942    0.07616   -0.26416
  8 Pd    0.02893    0.18835    0.28558
  9 Pd   -0.06233   -0.01643    0.07128
 10 Pd   -0.08792    0.10784   -0.13759
 11 Au   -0.21077   -0.01884   -0.00612
 12 Au    0.23348   -0.34306   -0.09257
 13 Pd    0.18688   -0.06480    0.04778
 14 Pd   -0.14291    0.11671    0.09328
 15 Pd   -0.28699    0.20767   -0.08093
 16 Au   -0.08890   -0.05133    0.22822
 17 Au   -0.00992    0.18168    0.46200
 18 Pd    0.30317   -0.15839    0.51828
 19 Pd    0.27296    0.04029    0.44404
 20 Pd    0.04342   -0.03356   -0.02345
 21 Pd   -0.13638   -0.00007   -0.00163
 22 Pd   -0.01763   -0.02277    0.02357
 23 Pd    0.02506   -0.00597    0.00085
 24 Pd   -0.10851    0.05932    0.08862
 25 Pd   -0.07600   -0.03108   -0.01112
 26 Pd   -0.12154   -0.29264   -0.08283
 27 Pd   -0.06025   -0.24938   -0.48716
 28 Au    0.01733    0.00180   -0.00509
 29 Pd   -0.11827   -0.11364    0.01422
 30 Au    0.06990    0.09517   -0.21348
 31 Pd    0.08113   -0.07750    0.19860
 32 Pd    0.24134    0.04646    0.13489
 33 Pd   -0.35065    0.06945    0.18490
 34 Pd    0.28647    0.03123    0.33101
 35 Pd    0.03035    0.00280    0.18404
 36 Pd   -0.08580    0.00123   -0.01505
 37 Pd   -0.03944    0.09752   -0.32730
 38 Pd   -0.22983   -0.10628   -0.57763

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309747    0.003953   10.115846    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078880    2.197766   10.112330    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601804    4.053235   10.881812    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.782237    1.828070   10.838338    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278306    3.669272   11.668258    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.509009    1.466743   11.630787    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955789    3.293623   12.508723    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173123    1.106722   12.500274    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692877    2.949784   13.374473    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888918    0.731094   13.353043    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373440    2.575365   14.151381    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.566323    0.364485   14.164528    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.097829    2.163906   14.975109    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298337   -0.006480   14.989144    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778276    1.843514   15.812918    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558701    4.050822   15.795497    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.475926    1.460341   16.645637    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.278657    3.681854   16.669016    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207382    1.083267   17.493869    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999193    3.301347   17.486445    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899493    0.729381   18.258921    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676346    2.930942   18.261104    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585637    0.364091   19.082849    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384739    2.563983   19.080577    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858463    4.402356   10.077876    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656546    6.591528   10.067902    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370078    6.199003   10.879957    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.068457    5.836960   11.658748    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.768463    5.495710   12.526181    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.472989    5.117797   13.347337    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.184055    4.772309   14.143792    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.672259    6.586886   15.004226    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.893448    4.401070   14.997855    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.347168    6.235213   15.822081    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.103128    5.865021   16.655916    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.769765    5.495810   17.460445    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476237    5.129284   18.259761    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.173121    4.772545   19.047762    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.948915    6.950376   19.022729    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 07:54:41  -120.566624  -1.32
iter:   2 07:55:57  -155.380552  -1.13  -1.74
iter:   3 07:56:47  -116.050807  -1.62  -1.40
iter:   4 07:57:34  -112.334931  -2.15  -1.95
iter:   5 07:58:19  -112.118484  -2.69  -2.25
iter:   6 07:59:07  -111.670858  -3.34  -2.24
iter:   7 07:59:57  -111.540295  -3.15  -2.51
iter:   8 08:00:43  -111.521096c -4.02  -2.71
iter:   9 08:01:33  -111.503855c -3.70  -2.77
iter:  10 08:02:23  -111.501050c -4.16  -2.95
iter:  11 08:03:13  -111.499104c -4.75  -3.03
iter:  12 08:04:00  -111.499099c -4.62  -3.09
iter:  13 08:04:49  -111.513019c -4.59  -3.20
iter:  14 08:05:39  -111.496152c -4.89  -2.96
iter:  15 08:06:27  -111.495566c -5.22  -3.42
iter:  16 08:07:15  -111.494994c -5.16  -3.55
iter:  17 08:08:06  -111.495126c -5.45  -3.71
iter:  18 08:08:56  -111.495052c -5.81  -3.81
iter:  19 08:09:43  -111.495384c -6.08  -3.90
iter:  20 08:10:31  -111.495126c -6.05  -3.92
iter:  21 08:11:21  -111.494759c -6.21  -3.63
iter:  22 08:12:09  -111.494782c -6.78  -4.16c
iter:  23 08:12:57  -111.494744c -6.91  -4.29c
iter:  24 08:13:47  -111.494784c -6.94  -4.40c
iter:  25 08:14:36  -111.494808c -7.19  -4.55c
iter:  26 08:15:24  -111.494925c -7.45c -4.59c

Converged after 26 iterations.

Dipole moment: (-0.703293, -0.527811, 0.068115) |e|*Ang

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

Kinetic:       -181.395251
Potential:      +18.669506
External:        +0.000000
XC:             +55.139981
Entropy (-ST):   -2.131902
Local:           -2.843209
--------------------------
Free energy:   -112.560875
Extrapolated:  -111.494925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36960    1.46123
  0   291     -0.34342    1.35223
  0   292     -0.29021    1.10156
  0   293     -0.27524    1.02708

  1   290     -0.33855    1.33073
  1   291     -0.30375    1.16802
  1   292     -0.27826    1.04216
  1   293     -0.26004    0.95114


Fermi level: -0.26982

No gap

Forces in eV/Ang:
  0 Pd    0.25565   -0.03379    0.08647
  1 Pd    0.00783    0.02137    0.11963
  2 Pd   -0.01798    0.02673   -0.04715
  3 Au    0.14607   -0.02780   -0.14810
  4 Pd   -0.05782    0.05158   -0.25136
  5 Au   -0.18453    0.03326   -0.32975
  6 Pd    0.03498   -0.00749    0.03898
  7 Pd   -0.08112    0.01774    0.09407
  8 Pd   -0.00547   -0.09797   -0.11344
  9 Pd    0.06247    0.00523   -0.11491
 10 Pd    0.03198   -0.01126    0.02159
 11 Au    0.04683    0.06505   -0.14233
 12 Au   -0.13382    0.10110    0.14055
 13 Pd   -0.02806    0.03270    0.02109
 14 Pd   -0.00769    0.04353    0.08170
 15 Pd    0.01788   -0.02097    0.08281
 16 Au    0.07066    0.00305   -0.05188
 17 Au    0.11679   -0.09756   -0.19648
 18 Pd    0.20453    0.12410    0.16069
 19 Pd    0.06346   -0.00753    0.23625
 20 Pd    0.04977    0.01098    0.11078
 21 Pd   -0.02365    0.01055    0.07137
 22 Pd   -0.10234    0.01708    0.07081
 23 Pd   -0.03111    0.01174    0.08955
 24 Pd   -0.01062   -0.01803   -0.00328
 25 Pd    0.05262   -0.04526   -0.01029
 26 Pd   -0.04407    0.00366   -0.06452
 27 Pd   -0.14964   -0.04739   -0.19847
 28 Au   -0.07785    0.01903    0.01078
 29 Pd    0.01363   -0.02141    0.01629
 30 Au    0.04382   -0.03523    0.11168
 31 Pd    0.00277   -0.01440    0.09042
 32 Pd   -0.10544   -0.00755    0.06951
 33 Pd   -0.01205   -0.02000    0.02045
 34 Pd    0.07227   -0.06468   -0.14674
 35 Pd    0.09847   -0.03785    0.22075
 36 Pd   -0.15141    0.00234    0.08496
 37 Pd   -0.02631    0.07155   -0.00234
 38 Pd   -0.14158   -0.04598   -0.16586

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.347834    0.001025   10.138456    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080969    2.200164   10.137910    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603510    4.062535   10.874554    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.796693    1.823795   10.807658    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271142    3.676828   11.628259    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.493705    1.470995   11.571614    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955632    3.291761   12.508544    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162527    1.110832   12.504338    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693001    2.943249   13.368696    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894618    0.731274   13.341406    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374872    2.576901   14.150271    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.566243    0.371643   14.147607    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.088271    2.166703   14.989199    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299994   -0.004350   14.992894    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773578    1.851737   15.825013    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.553189    4.053865   15.803099    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.481886    1.459338   16.645586    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.292145    3.675190   16.658145    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239509    1.093675   17.526543    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013909    3.301530   17.526045    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906504    0.729783   18.271342    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669942    2.932182   18.269463    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573119    0.365498   19.091811    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381741    2.565207   19.091143    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854333    4.401807   10.079842    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660724    6.585375   10.066395    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361664    6.191667   10.870163    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.049240    5.824761   11.622452    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.759758    5.497999   12.527315    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.471455    5.112260   13.349633    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.191069    4.770687   14.151275    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.674738    6.583134   15.020142    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.887439    4.401414   15.009618    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.336443    6.234701   15.829396    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.119240    5.858235   16.647426    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782163    5.491428   17.491319    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456133    5.129592   18.269364    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.168977    4.783557   19.038800    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.926146    6.942141   18.987871    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 08:16:37  -114.133990  -1.78
iter:   2 08:17:27  -112.912401  -1.92  -1.99
iter:   3 08:18:14  -111.736722  -2.81  -2.23
iter:   4 08:19:04  -111.979523  -3.39  -2.58
iter:   5 08:19:54  -111.629771  -3.73  -2.37
iter:   6 08:20:45  -111.607005  -3.89  -2.82
iter:   7 08:21:32  -111.602506c -4.21  -2.98
iter:   8 08:22:21  -111.598013c -4.30  -3.08
iter:   9 08:23:11  -111.597669c -4.77  -3.23
iter:  10 08:23:58  -111.600153c -5.06  -3.26
iter:  11 08:24:47  -111.596447c -4.98  -3.27
iter:  12 08:25:37  -111.596355c -5.07  -3.39
iter:  13 08:26:27  -111.596236c -5.61  -3.66
iter:  14 08:27:14  -111.596022c -5.63  -3.76
iter:  15 08:28:04  -111.595814c -5.78  -3.88
iter:  16 08:28:54  -111.595277c -6.01  -4.00
iter:  17 08:29:42  -111.595662c -6.47  -4.09c
iter:  18 08:30:31  -111.595402c -6.81  -4.12c
iter:  19 08:31:21  -111.595385c -6.79  -4.30c
iter:  20 08:32:11  -111.595409c -7.07  -4.39c
iter:  21 08:33:00  -111.595429c -7.15  -4.52c
iter:  22 08:33:47  -111.595485c -7.33  -4.61c
iter:  23 08:34:38  -111.595477c -7.70c -4.74c

Converged after 23 iterations.

Dipole moment: (-0.889050, -0.301061, 0.044599) |e|*Ang

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

Kinetic:       -185.658228
Potential:      +22.137365
External:        +0.000000
XC:             +55.821937
Entropy (-ST):   -2.119427
Local:           -2.836837
--------------------------
Free energy:   -112.655190
Extrapolated:  -111.595477

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37901    1.45470
  0   291     -0.34960    1.33067
  0   292     -0.29906    1.09059
  0   293     -0.28806    1.03585

  1   290     -0.35008    1.33279
  1   291     -0.31528    1.17031
  1   292     -0.28406    1.01585
  1   293     -0.26695    0.93041


Fermi level: -0.28089

No gap

Forces in eV/Ang:
  0 Pd    0.15484   -0.02254   -0.06685
  1 Pd    0.04741    0.00723    0.00747
  2 Pd   -0.07967   -0.00388   -0.03433
  3 Au    0.02868   -0.00234   -0.08691
  4 Pd   -0.05393   -0.00530   -0.06343
  5 Au   -0.04495    0.00146   -0.13230
  6 Pd    0.04039   -0.01051    0.09376
  7 Pd   -0.09782    0.03060    0.17448
  8 Pd   -0.01786   -0.03580   -0.10852
  9 Pd   -0.02904    0.03144   -0.03465
 10 Pd   -0.01741   -0.02260   -0.09868
 11 Au    0.08883   -0.01495   -0.07548
 12 Au    0.01788    0.00413    0.06928
 13 Pd   -0.04144    0.02387   -0.00556
 14 Pd    0.01325   -0.02360    0.00241
 15 Pd    0.05174   -0.08290    0.05081
 16 Au    0.05542   -0.02388   -0.00114
 17 Au   -0.00785   -0.03632   -0.00959
 18 Pd    0.07364    0.11163    0.04228
 19 Pd   -0.00912    0.02973    0.14223
 20 Pd    0.05676    0.00848    0.12950
 21 Pd    0.07239   -0.02693    0.08923
 22 Pd   -0.07362    0.01080   -0.00931
 23 Pd   -0.03035    0.04494   -0.01014
 24 Pd    0.03500   -0.06912   -0.01622
 25 Pd    0.09925    0.00100    0.01826
 26 Pd   -0.02199    0.06436   -0.06707
 27 Pd   -0.13057    0.01117   -0.01859
 28 Au   -0.05799    0.02065    0.04463
 29 Pd    0.03421    0.01645    0.00298
 30 Au   -0.03674    0.04958   -0.08310
 31 Pd   -0.04385    0.03090    0.00154
 32 Pd   -0.02573   -0.03455    0.03631
 33 Pd    0.10220   -0.00796   -0.02409
 34 Pd   -0.00581   -0.01649   -0.16215
 35 Pd    0.02693   -0.01157    0.13106
 36 Pd    0.00706   -0.05491    0.04817
 37 Pd   -0.08419    0.01897   -0.00819
 38 Pd   -0.09265   -0.01116    0.01686

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.391043   -0.002976   10.144444    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089612    2.202159   10.155787    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594314    4.069138   10.865491    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.805344    1.821154   10.774765    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259912    3.679912   11.596715    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484304    1.473124   11.516390    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959279    3.288877   12.519955    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142907    1.118235   12.528391    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690785    2.937988   13.354212    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891626    0.735844   13.332523    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371527    2.575708   14.132910    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.576493    0.372008   14.129288    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.090546    2.163392   15.003982    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297176   -0.000846   14.994280    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771564    1.853229   15.831650    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.554522    4.045662   15.812643    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.491342    1.454573   16.648764    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.296273    3.669699   16.659121    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.268094    1.112380   17.553797    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.022522    3.306682   17.570078    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918542    0.730729   18.295549    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676251    2.928622   18.286277    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556691    0.367359   19.094383    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376322    2.572391   19.093904    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856336    4.392038   10.079501    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676258    6.582576   10.068375    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.353148    6.194080   10.854861    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020884    5.817825   11.597763    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.747745    5.502066   12.534429    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.474246    5.110821   13.351221    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.189401    4.778911   14.138621    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.670327    6.585130   15.029750    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.884692    4.397030   15.021847    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.342333    6.234319   15.831454    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.129116    5.853463   16.624427    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.791690    5.487951   17.526297    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.447794    5.121455   18.280293    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.154023    4.792314   19.029104    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.899566    6.935555   18.967773    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 08:35:49  -113.812904  -1.84
iter:   2 08:36:40  -119.480763  -1.81  -2.03
iter:   3 08:37:32  -113.992193  -2.15  -1.83
iter:   4 08:38:23  -111.768379  -2.94  -2.09
iter:   5 08:39:10  -111.696906  -3.39  -2.71
iter:   6 08:40:01  -111.669990c -4.03  -2.78
iter:   7 08:40:51  -111.662259c -4.28  -2.97
iter:   8 08:41:38  -111.661017c -4.28  -3.08
iter:   9 08:42:29  -111.656247c -4.75  -3.15
iter:  10 08:43:20  -111.655618c -5.22  -3.27
iter:  11 08:44:11  -111.654596c -5.01  -3.33
iter:  12 08:44:59  -111.653817c -5.12  -3.50
iter:  13 08:45:49  -111.654222c -5.57  -3.63
iter:  14 08:46:39  -111.653721c -5.83  -3.77
iter:  15 08:47:27  -111.653994c -5.80  -3.78
iter:  16 08:48:17  -111.653651c -6.11  -3.92
iter:  17 08:49:06  -111.653595c -6.24  -3.99
iter:  18 08:49:53  -111.653559c -6.56  -4.04c
iter:  19 08:50:40  -111.653451c -6.78  -4.11c
iter:  20 08:51:31  -111.653589c -6.78  -4.17c
iter:  21 08:52:21  -111.653412c -6.82  -4.19c
iter:  22 08:53:11  -111.653493c -7.15  -4.34c
iter:  23 08:54:02  -111.653477c -6.88  -4.45c
iter:  24 08:54:54  -111.653446c -7.61c -4.60c

Converged after 24 iterations.

Dipole moment: (-0.764224, 0.159029, -0.008506) |e|*Ang

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

Kinetic:       -189.936896
Potential:      +25.630657
External:        +0.000000
XC:             +56.540541
Entropy (-ST):   -2.101061
Local:           -2.837217
--------------------------
Free energy:   -112.703976
Extrapolated:  -111.653446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39095    1.44897
  0   291     -0.35846    1.31037
  0   292     -0.31064    1.08170
  0   293     -0.30192    1.03823

  1   290     -0.36363    1.33355
  1   291     -0.33153    1.18416
  1   292     -0.29339    0.99563
  1   293     -0.27657    0.91173


Fermi level: -0.29427

No gap

Forces in eV/Ang:
  0 Pd    0.05574   -0.00939   -0.06293
  1 Pd    0.03451   -0.01738   -0.01129
  2 Pd   -0.07056   -0.01451    0.00007
  3 Au   -0.03161    0.00063   -0.02482
  4 Pd   -0.03463   -0.04558    0.02789
  5 Au    0.06153   -0.04154   -0.02607
  6 Pd    0.00129    0.00429    0.05135
  7 Pd   -0.04813   -0.00232    0.03430
  8 Pd    0.00163   -0.00341   -0.05330
  9 Pd   -0.00810    0.00293    0.01325
 10 Pd   -0.02251    0.02183   -0.03822
 11 Au   -0.00449    0.04642   -0.03302
 12 Au   -0.00064    0.07305    0.04829
 13 Pd   -0.01586    0.01861    0.01308
 14 Pd    0.06544   -0.06682   -0.00336
 15 Pd    0.03259   -0.04461   -0.01168
 16 Au    0.02352   -0.01293   -0.02683
 17 Au   -0.01207   -0.00287   -0.07966
 18 Pd   -0.02810    0.02153   -0.00572
 19 Pd   -0.01487    0.04806    0.03044
 20 Pd    0.02018   -0.02103    0.05678
 21 Pd    0.06469   -0.03160    0.04807
 22 Pd   -0.00058   -0.00655   -0.02601
 23 Pd   -0.01354    0.00454    0.00365
 24 Pd    0.02372   -0.01663    0.01362
 25 Pd    0.04217    0.03757    0.05371
 26 Pd   -0.01027    0.06931   -0.04059
 27 Pd    0.01797    0.02934   -0.00987
 28 Au   -0.02735    0.01302    0.00450
 29 Pd   -0.03721    0.05579   -0.01460
 30 Au   -0.03835   -0.07155   -0.05567
 31 Pd    0.00271   -0.02560    0.03688
 32 Pd    0.03225   -0.03219    0.02552
 33 Pd    0.05485   -0.01127   -0.04181
 34 Pd   -0.01968   -0.00599   -0.05810
 35 Pd   -0.03128    0.02379    0.00903
 36 Pd    0.06247   -0.02030    0.01061
 37 Pd   -0.06605    0.01423    0.02154
 38 Pd   -0.05567    0.01482    0.07600

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.410745   -0.005109   10.140945    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095937    2.200591   10.161282    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584181    4.070040   10.862888    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.804160    1.820232   10.761154    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252681    3.675651   11.589381    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.489334    1.468777   11.494975    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959761    3.288580   12.528184    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131946    1.119976   12.537188    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690628    2.936392   13.344857    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890371    0.737098   13.331543    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367963    2.578593   14.124240    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.577456    0.378461   14.119992    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.090643    2.171251   15.013983    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295240    0.002205   14.996638    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778557    1.846209   15.833859    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.557661    4.039239   15.813569    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.496475    1.451794   16.646605    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.296766    3.668097   16.649545    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.273894    1.119339   17.562698    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.024363    3.313820   17.587274    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924193    0.728247   18.308512    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684677    2.924079   18.296369    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552183    0.366983   19.092505    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373346    2.574486   19.095851    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859061    4.388110   10.081523    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684805    6.586081   10.075308    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.349121    6.201839   10.845670    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.015607    5.818406   11.587184    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.741204    5.504710   12.536499    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.469736    5.116722   13.349956    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.185079    4.771717   14.129291    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.670204    6.581813   15.038170    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888224    4.392283   15.028848    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.348540    6.232962   15.827753    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.130766    5.851236   16.612644    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.790866    5.489841   17.537601    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.451924    5.117328   18.284615    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.142333    4.797056   19.028257    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.884727    6.935097   18.968728    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 08:56:11  -111.988077  -2.55
iter:   2 08:57:00  -112.124289  -2.74  -2.45
iter:   3 08:57:52  -112.192278c -3.18  -2.44
iter:   4 08:58:42  -111.689332  -3.68  -2.32
iter:   5 08:59:30  -111.676381  -4.57  -3.03
iter:   6 09:00:21  -111.673625c -4.79  -3.25
iter:   7 09:01:10  -111.672095c -4.90  -3.35
iter:   8 09:01:58  -111.671519c -5.17  -3.52
iter:   9 09:02:48  -111.670925c -5.53  -3.63
iter:  10 09:03:39  -111.670663c -5.59  -3.72
iter:  11 09:04:27  -111.673058c -5.71  -3.87
iter:  12 09:05:16  -111.670574c -6.09  -3.60
iter:  13 09:06:06  -111.670696c -6.39  -4.04c
iter:  14 09:06:56  -111.670683c -6.40  -4.19c
iter:  15 09:07:45  -111.670622c -6.57  -4.32c
iter:  16 09:08:33  -111.670529c -6.86  -4.39c
iter:  17 09:09:24  -111.670436c -7.18  -4.58c
iter:  18 09:10:12  -111.670571c -7.55c -4.54c

Converged after 18 iterations.

Dipole moment: (-0.582654, 0.206136, -0.015893) |e|*Ang

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

Kinetic:       -191.279664
Potential:      +26.705012
External:        +0.000000
XC:             +56.781840
Entropy (-ST):   -2.093703
Local:           -2.830908
--------------------------
Free energy:   -112.717422
Extrapolated:  -111.670571

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39554    1.44745
  0   291     -0.36234    1.30545
  0   292     -0.31572    1.08224
  0   293     -0.30507    1.02916

  1   290     -0.36759    1.32905
  1   291     -0.33735    1.18827
  1   292     -0.29592    0.98341
  1   293     -0.28064    0.90724


Fermi level: -0.29924

No gap

Forces in eV/Ang:
  0 Pd    0.02468   -0.01290   -0.05430
  1 Pd   -0.00195   -0.00714   -0.00010
  2 Pd   -0.01450   -0.00914    0.01533
  3 Au    0.01153    0.00552    0.01329
  4 Pd   -0.01833    0.00416    0.02681
  5 Au    0.02107   -0.02434   -0.01269
  6 Pd   -0.00896   -0.00126    0.00362
  7 Pd    0.01576   -0.00496   -0.00017
  8 Pd   -0.00056    0.01694   -0.03372
  9 Pd   -0.03573    0.01415    0.04376
 10 Pd   -0.03104    0.01354   -0.01758
 11 Au    0.01319   -0.01648   -0.02249
 12 Au    0.03856   -0.01763    0.02823
 13 Pd   -0.00306   -0.00613    0.00042
 14 Pd    0.01401   -0.03416    0.02050
 15 Pd    0.00966   -0.01517    0.00358
 16 Au    0.01740    0.00143   -0.00630
 17 Au   -0.01897    0.01316    0.00475
 18 Pd   -0.03939   -0.00358    0.00206
 19 Pd    0.00653    0.01344    0.00352
 20 Pd   -0.00560   -0.00861    0.01093
 21 Pd    0.01833   -0.00801    0.00344
 22 Pd    0.01844   -0.00842   -0.02947
 23 Pd    0.00601   -0.00213   -0.01384
 24 Pd    0.00774    0.01632    0.01689
 25 Pd   -0.00446    0.01847    0.05146
 26 Pd    0.01482    0.00641   -0.00195
 27 Pd    0.02172    0.00153    0.01375
 28 Au   -0.02087    0.01432    0.01497
 29 Pd   -0.02782    0.04715   -0.03495
 30 Au   -0.01649    0.02036   -0.06903
 31 Pd   -0.00592    0.00886    0.02845
 32 Pd    0.03148   -0.01754    0.00628
 33 Pd    0.02440   -0.01414   -0.02395
 34 Pd   -0.02029   -0.00325    0.01835
 35 Pd   -0.01269    0.01041   -0.00264
 36 Pd    0.03168   -0.00765   -0.02281
 37 Pd   -0.04131   -0.00478   -0.00291
 38 Pd   -0.02714    0.01073    0.04851

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.421516   -0.007682   10.133343    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097546    2.199353   10.163688    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579210    4.069265   10.863832    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.806427    1.820500   10.757965    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247756    3.675355   11.589019    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.492198    1.464547   11.484794    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958980    3.288276   12.531322    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.130302    1.119942   12.540398    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690466    2.937449   13.336852    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885736    0.739373   13.336214    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363068    2.581123   14.119591    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.579841    0.378603   14.113303    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.094785    2.171933   15.021629    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294059    0.002513   14.997520    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782373    1.839979   15.837800    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559994    4.035217   15.814922    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500778    1.451213   16.644755    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.295249    3.668653   16.645958    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.271813    1.121781   17.566662    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.026201    3.317589   17.594370    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925432    0.726478   18.314491    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689359    2.921792   18.300243    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552585    0.365886   19.088578    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373060    2.574892   19.095230    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860799    4.389009   10.084310    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687056    6.589204   10.084041    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.349618    6.204962   10.842308    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.015879    5.818446   11.584556    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.735991    5.507507   12.539156    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.464865    5.124515   13.345079    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.181970    4.772090   14.118300    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669398    6.581937   15.045001    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.892618    4.388538   15.032186    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.353493    6.230548   15.823653    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.129058    5.849690   16.610597    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789667    5.491485   17.542097    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456204    5.115148   18.283455    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.133315    4.798298   19.027636    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.875855    6.936058   18.974259    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 09:11:26  -111.770777  -3.02
iter:   2 09:12:16  -113.227987  -2.98  -2.72
iter:   3 09:13:06  -111.711307  -3.30  -2.14
iter:   4 09:13:55  -111.679715  -4.14  -2.92
iter:   5 09:14:43  -111.678747c -4.83  -3.42
iter:   6 09:15:33  -111.677789c -5.31  -3.47
iter:   7 09:16:22  -111.677134c -5.19  -3.62
iter:   8 09:17:10  -111.677048c -5.75  -3.82
iter:   9 09:17:57  -111.676880c -5.87  -3.92
iter:  10 09:18:45  -111.676856c -6.09  -4.10c
iter:  11 09:19:33  -111.676810c -6.55  -4.24c
iter:  12 09:20:24  -111.676608c -6.58  -4.27c
iter:  13 09:21:14  -111.676799c -6.85  -4.05c
iter:  14 09:21:56  -111.676659c -7.17  -4.50c
iter:  15 09:22:46  -111.676718c -7.31  -4.65c
iter:  16 09:23:36  -111.676724c -7.60c -4.72c

Converged after 16 iterations.

Dipole moment: (-0.283273, 0.273886, -0.024179) |e|*Ang

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

Kinetic:       -191.748824
Potential:      +27.098131
External:        +0.000000
XC:             +56.851104
Entropy (-ST):   -2.091403
Local:           -2.831434
--------------------------
Free energy:   -112.722425
Extrapolated:  -111.676724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39745    1.44942
  0   291     -0.36291    1.30160
  0   292     -0.31706    1.08185
  0   293     -0.30595    1.02645

  1   290     -0.36823    1.32558
  1   291     -0.33889    1.18887
  1   292     -0.29579    0.97568
  1   293     -0.28143    0.90418


Fermi level: -0.30066

No gap

Forces in eV/Ang:
  0 Pd   -0.00339   -0.00710   -0.02677
  1 Pd   -0.00017    0.00687    0.00546
  2 Pd    0.01320    0.00118    0.00494
  3 Au   -0.00035    0.00149    0.01683
  4 Pd   -0.00500    0.00394    0.00975
  5 Au    0.02713   -0.01644   -0.01144
  6 Pd   -0.00618   -0.01026   -0.01290
  7 Pd    0.00333    0.01111   -0.01199
  8 Pd   -0.00366    0.00467    0.00459
  9 Pd   -0.00136    0.01792    0.03415
 10 Pd   -0.00258    0.01160   -0.01230
 11 Au   -0.00484    0.00850   -0.01193
 12 Au    0.00010   -0.00575    0.00658
 13 Pd    0.00811   -0.00402    0.00541
 14 Pd    0.01392   -0.00975    0.00773
 15 Pd   -0.01095    0.00931   -0.01362
 16 Au    0.00041   -0.00378   -0.00946
 17 Au    0.01089    0.00684   -0.00177
 18 Pd   -0.02116   -0.01689    0.01258
 19 Pd    0.00320   -0.00630   -0.00506
 20 Pd   -0.01300   -0.00226   -0.00708
 21 Pd   -0.00553    0.00164   -0.01232
 22 Pd    0.00916   -0.00148   -0.02329
 23 Pd    0.00907   -0.00325   -0.00646
 24 Pd   -0.00100    0.00306    0.00803
 25 Pd    0.00009    0.01240    0.02971
 26 Pd    0.00815   -0.01077   -0.00052
 27 Pd    0.02201    0.00352   -0.01381
 28 Au   -0.00901   -0.00094    0.02821
 29 Pd   -0.02342    0.01914   -0.00970
 30 Au    0.00539    0.00169   -0.00793
 31 Pd   -0.00438   -0.00586    0.02409
 32 Pd    0.00633   -0.00272    0.00079
 33 Pd   -0.00376   -0.00406   -0.02139
 34 Pd    0.00173   -0.00917    0.02174
 35 Pd   -0.00379    0.00431   -0.00376
 36 Pd   -0.00696    0.00465   -0.02615
 37 Pd   -0.00955   -0.01188   -0.00070
 38 Pd   -0.00516    0.00120    0.02078

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.836    23.835   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    101.958   101.958   1.4% ||
Hamiltonian:                                16.488     0.077   0.0% |
 Atomic:                                     3.322     2.403   0.0% |
  XC Correction:                             0.918     0.918   0.0% |
 Calculate atomic Hamiltonians:              7.858     7.858   0.1% |
 Communicate:                                0.145     0.145   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 5.034     5.034   0.1% |
LCAO initialization:                        63.378     0.412   0.0% |
 LCAO eigensolver:                           5.235     0.003   0.0% |
  Calculate projections:                     0.027     0.027   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.489     0.489   0.0% |
  Orbital Layouts:                           0.321     0.321   0.0% |
  Potential matrix:                          4.326     4.326   0.1% |
  Sum over cells:                            0.046     0.046   0.0% |
 LCAO to grid:                              56.471    56.471   0.8% |
 Set positions (LCAO WFS):                   1.260     0.293   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.650     0.650   0.0% |
  ST tci:                                    0.241     0.241   0.0% |
  mktci:                                     0.074     0.074   0.0% |
PWDescriptor:                                0.552     0.552   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                7026.992   266.854   3.7% ||
 Davidson:                                5815.172  1067.933  14.7% |-----|
  Apply H:                                 616.272   600.929   8.3% |--|
   HMM T:                                   15.343    15.343   0.2% |
  Subspace diag:                          1004.584     0.047   0.0% |
   calc_h_matrix:                          756.242   149.528   2.1% ||
    Apply H:                               606.714   590.823   8.1% |--|
     HMM T:                                 15.891    15.891   0.2% |
   diagonalize:                             19.030    19.030   0.3% |
   rotate_psi:                             229.265   229.265   3.2% ||
  calc. matrices:                         2089.910   901.636  12.4% |----|
   Apply H:                               1188.274  1158.647  15.9% |-----|
    HMM T:                                  29.627    29.627   0.4% |
  diagonalize:                             603.646   603.646   8.3% |--|
  rotate_psi:                              432.827   432.827   6.0% |-|
 Density:                                  577.029     0.010   0.0% |
  Atomic density matrices:                   1.696     1.696   0.0% |
  Mix:                                     230.984   230.984   3.2% ||
  Multipole moments:                         0.164     0.164   0.0% |
  Pseudo density:                          344.175   344.165   4.7% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              348.730     1.911   0.0% |
  Atomic:                                   71.509    50.686   0.7% |
   XC Correction:                           20.822    20.822   0.3% |
  Calculate atomic Hamiltonians:           177.766   177.766   2.4% ||
  Communicate:                               0.629     0.629   0.0% |
  Poisson:                                   1.177     1.177   0.0% |
  XC 3D grid:                               95.739    95.739   1.3% ||
 Orthonormalize:                            19.208     0.003   0.0% |
  calc_s_matrix:                             2.521     2.521   0.0% |
  inverse-cholesky:                          0.602     0.602   0.0% |
  projections:                              11.528    11.528   0.2% |
  rotate_psi_s:                              4.554     4.554   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      38.387    38.387   0.5% |
-------------------------------------------------------------------
Total:                                              7271.631 100.0%

Memory usage: 940.54 MiB
Date: Mon Mar 27 09:23:53 2023
