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

User:   lacmarco@node040.cluster
Date:   Sat Mar 25 06:22:26 2023
Arch:   x86_64
Pid:    85959
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -8249978.888572

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 33971, 34027
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*35*140 grid
  Fine grid: 84*70*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.30 MiB
  Calculator: 456.46 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: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 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: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 Pd     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 Au     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 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     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 Pd     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 Au     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 Au     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 Pd     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 Au     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)

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 06:24:46  -142.016806
iter:   2 06:25:50  -132.587658  -1.28  -1.20
iter:   3 06:26:43  -129.698666  -1.59  -1.26
iter:   4 06:27:35  -162.506783  -0.83  -1.29
iter:   5 06:28:26  -127.973823  -0.75  -1.23
iter:   6 06:29:18  -117.450715  -1.62  -1.64
iter:   7 06:30:09  -112.019509  -1.70  -1.77
iter:   8 06:31:01  -112.001291  -2.33  -1.81
iter:   9 06:31:52  -110.285181  -1.90  -1.88
iter:  10 06:32:49  -109.526135  -2.64  -2.02
iter:  11 06:33:33  -109.410311  -3.10  -2.13
iter:  12 06:34:28  -109.316011c -3.08  -2.18
iter:  13 06:35:17  -109.398226c -3.11  -2.27
iter:  14 06:36:02  -109.165249c -3.11  -2.28
iter:  15 06:36:45  -109.156389c -3.47  -2.48
iter:  16 06:37:21  -109.126394c -3.72  -2.60
iter:  17 06:38:00  -109.102664c -3.94  -2.64
iter:  18 06:38:55  -109.101244c -4.16  -2.81
iter:  19 06:39:35  -109.113927c -4.19  -2.88
iter:  20 06:40:06  -109.094516c -4.47  -2.86
iter:  21 06:40:37  -109.095552c -4.56  -3.12
iter:  22 06:41:08  -109.093516c -5.05  -3.23
iter:  23 06:41:39  -109.093697c -5.27  -3.33
iter:  24 06:42:10  -109.092171c -5.26  -3.42
iter:  25 06:42:41  -109.092891c -5.49  -3.69
iter:  26 06:43:12  -109.091829c -5.90  -3.67
iter:  27 06:43:44  -109.091941c -6.52  -3.84
iter:  28 06:44:15  -109.091734c -6.00  -3.93
iter:  29 06:44:46  -109.091751c -6.42  -4.09c
iter:  30 06:45:17  -109.091649c -6.91  -4.14c
iter:  31 06:45:48  -109.091698c -6.86  -4.28c
iter:  32 06:46:19  -109.091631c -6.81  -4.43c
iter:  33 06:46:50  -109.091718c -7.57c -4.51c

Converged after 33 iterations.

Dipole moment: (0.442249, 0.008382, 0.022709) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -183.386910
Potential:      +22.645082
External:        +0.000000
XC:             +55.387566
Entropy (-ST):   -2.096173
Local:           -2.689369
--------------------------
Free energy:   -110.139805
Extrapolated:  -109.091718

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53597    1.41892
  0   283     -0.51673    1.33657
  0   284     -0.48779    1.20264
  0   285     -0.46821    1.10721

  1   282     -0.51882    1.34578
  1   283     -0.48482    1.18838
  1   284     -0.46864    1.10933
  1   285     -0.43561    0.94467


Fermi level: -0.44669

No gap

Forces in eV/Ang:
  0 Au    0.20770   -0.05808    0.03187
  1 Pd    0.20694    0.09085    0.40229
  2 Pd    0.11643    0.20821   -0.19712
  3 Pd   -0.23633    0.00959   -0.09188
  4 Pd    0.07138    0.17513   -0.17890
  5 Au   -0.03203   -0.05382   -0.66876
  6 Pd   -0.35717   -0.09327   -0.06839
  7 Pd    0.08673    0.26303    0.08639
  8 Au   -0.04425   -0.10865    0.16188
  9 Pd   -0.01880   -0.01823    0.07262
 10 Pd    0.28804    0.12878    0.17521
 11 Pd   -0.01103   -0.30806    0.10226
 12 Pd   -0.07607   -0.08463   -0.26694
 13 Pd    0.02266   -0.00174    0.06778
 14 Pd   -0.13279   -0.10442   -0.03528
 15 Pd   -0.07260    0.14672   -0.14383
 16 Au   -0.01627   -0.20110   -0.16057
 17 Pd    0.25884    0.09902   -0.23999
 18 Pd    0.21834   -0.23522    0.18125
 19 Au    0.08162    0.01815    0.57852
 20 Pd   -0.01335   -0.08479   -0.05911
 21 Pd   -0.21793   -0.07378    0.03997
 22 Pd    0.02957   -0.03879   -0.09344
 23 Au    0.06227   -0.07201    0.28983
 24 Pd   -0.06238   -0.19262    0.11676
 25 Pd    0.20694    0.02390    0.00176
 26 Pd   -0.18606   -0.12215    0.03783
 27 Pd   -0.28873   -0.30095   -0.10018
 28 Au   -0.06276    0.18860   -0.04628
 29 Pd    0.31648    0.12517    0.08311
 30 Pd   -0.01551   -0.02432   -0.06456
 31 Pd    0.00891    0.09748    0.08304
 32 Pd   -0.12857    0.11861    0.06326
 33 Pd   -0.05154   -0.05545   -0.20696
 34 Pd    0.13969    0.05091    0.19093
 35 Pd    0.01447    0.11313   -0.10769
 36 Au   -0.15363    0.38095    0.34624
 37 Pd   -0.15780   -0.01119   -0.42185

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.300419   -0.005808   10.072201    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095175    2.207297   10.109243    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599043    4.050876   10.868528    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768934    1.832803   10.879051    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286787    3.681200   11.689574    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.481613    1.460093   11.640589    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936181    3.287991   12.519851    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.185738    1.125409   12.535329    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.685558    2.920085   13.362103    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893271    0.730914   13.353177    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.411036    2.577459   14.182661    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586297    0.335563   14.175366    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066875    2.189749   14.957671    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281915   -0.000174   14.991143    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779288    1.821401   15.800062    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580140    4.044727   15.789208    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.483189    1.445365   16.606759    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305533    3.673589   16.598817    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198900    1.075584   17.460167    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.980060    3.299133   17.499893    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893817    0.724259   18.255355    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668191    2.923572   18.265263    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590357    0.362489   19.071148    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.388460    2.557380   19.109475    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863076    4.377162   10.080690    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684841    6.597026   10.069190    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.363627    6.216052   10.892022    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.045608    5.831803   11.697447    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.760454    5.514390   12.522062    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.516465    5.141679   13.354226    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175514    4.760361   14.158684    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665037    6.604384   14.992670    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.856457    4.408285   14.990692    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377078    6.222722   15.782895    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.088450    5.866990   16.641909    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.768177    5.506843   17.431272    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.469453    5.167256   18.295890    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.161285    4.761673   19.038307    ( 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 06:47:41  -110.721395  -1.64
iter:   2 06:48:11  -114.633851  -2.09  -2.13
iter:   3 06:48:42  -109.801602  -2.42  -1.87
iter:   4 06:49:12  -109.428550  -3.02  -2.32
iter:   5 06:49:42  -109.362989  -3.42  -2.58
iter:   6 06:50:12  -109.361547c -3.58  -2.73
iter:   7 06:50:43  -109.317655c -3.65  -2.71
iter:   8 06:51:13  -109.314671c -4.13  -2.97
iter:   9 06:51:43  -109.310368c -4.52  -3.06
iter:  10 06:52:14  -109.308429c -4.54  -3.18
iter:  11 06:52:44  -109.310577c -4.88  -3.32
iter:  12 06:53:15  -109.310429c -5.19  -3.37
iter:  13 06:53:45  -109.309210c -5.28  -3.33
iter:  14 06:54:15  -109.308732c -5.30  -3.61
iter:  15 06:54:46  -109.308521c -5.60  -3.75
iter:  16 06:55:16  -109.308317c -5.93  -3.81
iter:  17 06:55:59  -109.308114c -6.09  -3.86
iter:  18 06:56:44  -109.308096c -6.30  -3.96
iter:  19 06:57:23  -109.307864c -6.47  -4.02c
iter:  20 06:58:03  -109.307934c -6.68  -3.91
iter:  21 06:58:43  -109.307929c -6.60  -4.18c
iter:  22 06:59:14  -109.307970c -6.86  -4.30c
iter:  23 06:59:46  -109.308001c -7.17  -4.44c
iter:  24 07:00:17  -109.308001c -7.22  -4.53c
iter:  25 07:00:48  -109.308052c -7.37  -4.69c
iter:  26 07:01:19  -109.307967c -7.75c -4.66c

Converged after 26 iterations.

Dipole moment: (-0.750072, -0.125633, 0.029204) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -190.592055
Potential:      +28.785937
External:        +0.000000
XC:             +56.251733
Entropy (-ST):   -2.087330
Local:           -2.709916
--------------------------
Free energy:   -110.351632
Extrapolated:  -109.307967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54990    1.42920
  0   283     -0.52361    1.31623
  0   284     -0.49827    1.19814
  0   285     -0.48006    1.10929

  1   282     -0.52052    1.30228
  1   283     -0.49796    1.19664
  1   284     -0.48098    1.11380
  1   285     -0.44343    0.92671


Fermi level: -0.45812

No gap

Forces in eV/Ang:
  0 Au    0.25437   -0.08363    0.07984
  1 Pd    0.06989    0.01679    0.15689
  2 Pd    0.00264    0.05624    0.00553
  3 Pd   -0.02029    0.03995    0.02728
  4 Pd   -0.12615    0.00514   -0.14855
  5 Au   -0.08181    0.02630   -0.24546
  6 Pd    0.02153    0.07137    0.10041
  7 Pd   -0.17417   -0.00104   -0.00518
  8 Au    0.09087   -0.02414   -0.10835
  9 Pd    0.02293   -0.00395    0.02477
 10 Pd   -0.03608   -0.01901   -0.09722
 11 Pd    0.11712    0.02394   -0.16102
 12 Pd    0.07641    0.00673    0.09025
 13 Pd   -0.00027   -0.02303   -0.02539
 14 Pd   -0.10422    0.03978    0.03522
 15 Pd    0.00881    0.01810    0.07461
 16 Au    0.05029    0.10666    0.05726
 17 Pd    0.02950   -0.02773    0.03181
 18 Pd    0.04298    0.02408    0.11783
 19 Au    0.03520   -0.05064    0.24515
 20 Pd    0.03382   -0.01770    0.00020
 21 Pd    0.06131   -0.01923   -0.02679
 22 Pd    0.02844    0.03226   -0.10066
 23 Au   -0.03143    0.00262   -0.04710
 24 Pd    0.00345   -0.05362    0.08650
 25 Pd    0.07411   -0.01587   -0.00733
 26 Pd   -0.08657    0.03102   -0.01604
 27 Pd   -0.10120    0.00078   -0.11720
 28 Au   -0.02875   -0.03958    0.00211
 29 Pd   -0.03027   -0.06551   -0.02825
 30 Pd    0.10968    0.01863    0.01249
 31 Pd   -0.01935    0.01475   -0.03826
 32 Pd   -0.11714   -0.02165    0.04229
 33 Pd   -0.01920   -0.08601    0.04141
 34 Pd    0.09875    0.03079    0.08423
 35 Pd    0.03467   -0.01548   -0.01037
 36 Au   -0.10804    0.00832    0.14063
 37 Pd   -0.17917   -0.00447   -0.23603

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.336137   -0.017296   10.082581    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108726    2.211578   10.138111    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602264    4.062820   10.864276    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.760605    1.837838   10.880035    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273424    3.686184   11.667279    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.470992    1.461908   11.594443    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929858    3.294233   12.530200    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166991    1.131844   12.536861    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695363    2.914478   13.353133    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895554    0.729985   13.357961    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.413888    2.578388   14.175359    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600082    0.330754   14.158585    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074150    2.188447   14.961848    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282448   -0.002982   14.989785    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763465    1.823573   15.803411    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579387    4.050559   15.794578    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.488821    1.453154   16.609628    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315530    3.672730   16.596651    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209505    1.072608   17.478833    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.986321    3.293506   17.543751    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897544    0.720020   18.253904    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670117    2.919423   18.263043    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594509    0.365394   19.056733    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.386239    2.555899   19.111049    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861934    4.365921   10.093987    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698899    6.595717   10.068355    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.348594    6.216730   10.891040    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.026258    5.824392   11.680878    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.755438    5.514342   12.521161    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.520724    5.136936   13.352907    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188295    4.761992   14.158573    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662936    6.608585   14.990147    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.839188    4.408644   14.997346    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373488    6.211014   15.782705    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.103789    5.871956   16.656783    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772700    5.507806   17.427342    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.452651    5.177755   18.321408    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.135840    4.760858   18.999450    ( 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 07:02:07  -110.377853  -2.09
iter:   2 07:02:38  -114.813945  -2.06  -2.21
iter:   3 07:03:09  -110.005809  -2.42  -1.90
iter:   4 07:03:50  -109.437449  -3.18  -2.36
iter:   5 07:04:36  -109.419095  -3.61  -2.84
iter:   6 07:05:22  -109.393898c -4.23  -2.85
iter:   7 07:06:08  -109.389460c -4.56  -3.13
iter:   8 07:06:54  -109.387532c -4.52  -3.24
iter:   9 07:07:40  -109.386938c -5.08  -3.41
iter:  10 07:08:26  -109.388570c -5.06  -3.49
iter:  11 07:09:13  -109.386638c -5.47  -3.52
iter:  12 07:09:59  -109.386937c -5.48  -3.69
iter:  13 07:10:46  -109.386952c -6.01  -3.73
iter:  14 07:11:32  -109.386783c -6.02  -3.88
iter:  15 07:12:18  -109.386691c -6.07  -4.01c
iter:  16 07:13:04  -109.386674c -6.49  -4.15c
iter:  17 07:13:50  -109.386505c -6.68  -4.17c
iter:  18 07:14:37  -109.386563c -6.96  -4.25c
iter:  19 07:15:23  -109.386472c -7.22  -4.31c
iter:  20 07:16:10  -109.386484c -7.07  -4.38c
iter:  21 07:16:57  -109.386549c -7.23  -4.48c
iter:  22 07:17:39  -109.386554c -7.45c -4.69c

Converged after 22 iterations.

Dipole moment: (-1.250887, 0.263010, -0.021817) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -191.407381
Potential:      +29.361672
External:        +0.000000
XC:             +56.384974
Entropy (-ST):   -2.075753
Local:           -2.687943
--------------------------
Free energy:   -110.424431
Extrapolated:  -109.386554

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55824    1.42923
  0   283     -0.52916    1.30364
  0   284     -0.50391    1.18514
  0   285     -0.48730    1.10385

  1   282     -0.52319    1.27631
  1   283     -0.50709    1.20046
  1   284     -0.49300    1.13196
  1   285     -0.44857    0.91085


Fermi level: -0.46645

No gap

Forces in eV/Ang:
  0 Au    0.17546   -0.06112    0.03957
  1 Pd   -0.00135   -0.00742    0.05277
  2 Pd   -0.04135   -0.00258   -0.00234
  3 Pd    0.03304    0.01858    0.03984
  4 Pd   -0.08285   -0.03666   -0.06315
  5 Au   -0.02631   -0.01336   -0.15756
  6 Pd    0.03534    0.03591    0.12903
  7 Pd   -0.10454   -0.03497    0.03608
  8 Au    0.03529    0.01021   -0.00950
  9 Pd   -0.01717    0.01085    0.01025
 10 Pd   -0.03847   -0.01085   -0.06945
 11 Pd    0.05223    0.07980   -0.04804
 12 Pd   -0.00275    0.00316    0.11010
 13 Pd   -0.00975    0.02601    0.00071
 14 Pd    0.05309    0.03417   -0.01067
 15 Pd   -0.00743   -0.03700    0.01935
 16 Au    0.01261    0.02739   -0.07041
 17 Pd   -0.00874   -0.03949   -0.02218
 18 Pd   -0.00638    0.06032    0.04900
 19 Au    0.01791   -0.01049    0.09769
 20 Pd    0.04579   -0.01932    0.02095
 21 Pd    0.07839    0.00690   -0.00997
 22 Pd   -0.01389    0.00406   -0.06095
 23 Au   -0.03349    0.01587   -0.04657
 24 Pd    0.02857   -0.00271    0.04090
 25 Pd    0.02347   -0.00572    0.02576
 26 Pd   -0.00900    0.06952   -0.03908
 27 Pd   -0.02934    0.04876   -0.08810
 28 Au   -0.02548   -0.01578    0.02322
 29 Pd   -0.03756   -0.03020    0.00382
 30 Pd   -0.00538    0.01927    0.00448
 31 Pd   -0.02394   -0.04949   -0.04252
 32 Pd    0.02261   -0.05996    0.04954
 33 Pd    0.05167   -0.00574    0.01051
 34 Pd    0.05510    0.03594   -0.01458
 35 Pd    0.01721   -0.04910    0.01291
 36 Au   -0.07897   -0.03925    0.06081
 37 Pd   -0.13356    0.02486   -0.05553

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.381570   -0.032532   10.093406    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116955    2.213461   10.164166    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598603    4.070288   10.858959    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.758985    1.842887   10.885386    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256154    3.684944   11.645728    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.462267    1.459428   11.540257    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927258    3.300805   12.554062    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144463    1.132921   12.544863    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.703963    2.912271   13.351123    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893217    0.731128   13.362631    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.413528    2.579152   14.164279    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613487    0.336891   14.146366    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075007    2.187042   14.976936    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281420    0.000272   14.990581    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.764242    1.828199   15.802248    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576637    4.049079   15.797229    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.492653    1.457019   16.596265    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.322153    3.667606   16.588068    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216039    1.077443   17.496778    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.992942    3.290058   17.585668    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906220    0.713839   18.255823    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680000    2.917794   18.261286    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594220    0.366442   19.039860    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.380981    2.556745   19.108921    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865166    4.358101   10.107546    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.711411    6.594713   10.072339    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338482    6.226350   10.884884    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009460    5.824585   11.658629    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.748340    5.514970   12.523873    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.521512    5.132396   13.354497    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191745    4.765342   14.158161    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658379    6.603607   14.983648    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.834481    4.400916   15.009018    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379840    6.204889   15.780803    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.120827    5.880560   16.663027    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777422    5.501993   17.426200    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.430904    5.181626   18.346620    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.101891    4.764476   18.969000    ( 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 07:18:33  -109.789459  -2.16
iter:   2 07:19:08  -110.552685  -2.57  -2.42
iter:   3 07:19:43  -109.948076  -2.84  -2.22
iter:   4 07:20:19  -109.444493  -3.53  -2.36
iter:   5 07:20:54  -109.441336  -4.08  -3.03
iter:   6 07:21:32  -109.435401c -4.50  -3.06
iter:   7 07:22:07  -109.433081c -4.41  -3.19
iter:   8 07:22:42  -109.432382c -4.84  -3.40
iter:   9 07:23:18  -109.432158c -5.09  -3.52
iter:  10 07:23:53  -109.432273c -5.22  -3.64
iter:  11 07:24:28  -109.433518c -5.55  -3.62
iter:  12 07:25:03  -109.432032c -5.82  -3.61
iter:  13 07:25:38  -109.431922c -5.92  -3.83
iter:  14 07:26:22  -109.431832c -5.99  -3.99
iter:  15 07:27:14  -109.431782c -6.39  -4.12c
iter:  16 07:28:10  -109.431768c -6.54  -4.19c
iter:  17 07:29:03  -109.431646c -6.59  -4.28c
iter:  18 07:30:03  -109.431717c -6.98  -4.07c
iter:  19 07:30:57  -109.431691c -7.16  -4.43c
iter:  20 07:31:50  -109.431695c -7.24  -4.58c
iter:  21 07:32:42  -109.431726c -7.52c -4.67c

Converged after 21 iterations.

Dipole moment: (-1.136944, 0.769419, -0.084506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -191.640653
Potential:      +29.466103
External:        +0.000000
XC:             +56.446503
Entropy (-ST):   -2.062421
Local:           -2.672468
--------------------------
Free energy:   -110.462936
Extrapolated:  -109.431726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56800    1.42817
  0   283     -0.53420    1.28089
  0   284     -0.51140    1.17288
  0   285     -0.49710    1.10278

  1   282     -0.53113    1.26670
  1   283     -0.51572    1.19379
  1   284     -0.50485    1.14097
  1   285     -0.45596    0.89782


Fermi level: -0.47647

No gap

Forces in eV/Ang:
  0 Au    0.04963   -0.02500   -0.04146
  1 Pd   -0.02105    0.00281    0.01373
  2 Pd   -0.04219   -0.02527    0.01193
  3 Pd    0.02423    0.01477    0.03891
  4 Pd   -0.01263   -0.02033    0.00627
  5 Au    0.02720   -0.01840   -0.06956
  6 Pd   -0.00530    0.00387    0.06263
  7 Pd   -0.01296   -0.01206    0.04349
  8 Au    0.00813    0.01797   -0.03580
  9 Pd   -0.02970    0.01667    0.01274
 10 Pd   -0.01998    0.02016   -0.07163
 11 Pd   -0.02152    0.03501   -0.05973
 12 Pd   -0.01278   -0.00462    0.08875
 13 Pd    0.01093   -0.01924    0.00631
 14 Pd    0.03264   -0.02361    0.02008
 15 Pd    0.04139   -0.00572    0.01159
 16 Au    0.01872    0.00086   -0.02042
 17 Pd   -0.03042   -0.00399   -0.01664
 18 Pd   -0.00354    0.03788    0.01353
 19 Au   -0.00725    0.01694   -0.00391
 20 Pd    0.01747   -0.00598   -0.01776
 21 Pd    0.04407   -0.01007    0.00181
 22 Pd   -0.02356   -0.00945   -0.03457
 23 Au   -0.02910   -0.00990   -0.04956
 24 Pd    0.02108   -0.00772    0.02030
 25 Pd    0.02410    0.00933    0.05007
 26 Pd    0.03659    0.03318   -0.00921
 27 Pd    0.00095    0.00950   -0.01543
 28 Au   -0.02499   -0.01157    0.02502
 29 Pd   -0.01884    0.03200   -0.02555
 30 Pd   -0.02965    0.02597   -0.03185
 31 Pd    0.00922   -0.02550    0.02741
 32 Pd    0.03488   -0.03268    0.04229
 33 Pd    0.02173    0.00810    0.01519
 34 Pd    0.01418   -0.00376   -0.04121
 35 Pd   -0.01180   -0.01372    0.02168
 36 Au   -0.03633   -0.03430   -0.02400
 37 Pd   -0.04025    0.03689    0.04473

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.402403   -0.040538   10.091418    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118032    2.214989   10.175976    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592923    4.070484   10.858264    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.760197    1.846488   10.891504    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249610    3.683078   11.638995    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.462799    1.456430   11.512211    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.924108    3.303053   12.568406    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136242    1.133113   12.552851    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.707746    2.913237   13.345609    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888920    0.733436   13.366075    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.412087    2.582539   14.152225    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614900    0.341335   14.134451    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073950    2.185695   14.991514    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282777   -0.001849   14.991697    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766719    1.825930   15.804864    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581199    4.049084   15.799378    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.496479    1.458048   16.590336    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321464    3.666212   16.582917    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218816    1.082418   17.504997    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.994339    3.291056   17.600721    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910768    0.710971   18.253536    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687452    2.915431   18.261060    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591542    0.365569   19.029810    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.375960    2.555218   19.103043    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868344    4.353573   10.114945    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.719474    6.595685   10.079786    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338981    6.232509   10.882343    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.002972    5.824105   11.649702    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.742747    5.514228   12.527540    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.520712    5.135616   13.351615    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189774    4.769602   14.153605    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658424    6.599883   14.985899    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.835922    4.395328   15.018077    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.383588    6.203269   15.781658    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.128458    5.882621   16.661066    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777392    5.499385   17.428063    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.419102    5.180293   18.352708    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.086017    4.770049   18.962931    ( 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 07:34:02  -109.500406  -2.72
iter:   2 07:34:53  -109.539723  -3.36  -2.82
iter:   3 07:35:45  -109.549415c -3.68  -2.75
iter:   4 07:36:36  -109.449318c -4.16  -2.67
iter:   5 07:37:28  -109.446560c -4.81  -3.29
iter:   6 07:38:20  -109.445639c -4.94  -3.40
iter:   7 07:39:12  -109.445236c -5.07  -3.53
iter:   8 07:40:10  -109.445216c -5.42  -3.71
iter:   9 07:41:01  -109.445231c -5.63  -3.83
iter:  10 07:42:04  -109.445321c -5.81  -3.97
iter:  11 07:42:55  -109.445164c -6.01  -3.70
iter:  12 07:43:46  -109.445012c -6.44  -4.10c
iter:  13 07:44:45  -109.444907c -6.55  -4.21c
iter:  14 07:45:36  -109.444867c -6.71  -4.35c
iter:  15 07:46:27  -109.444876c -6.99  -4.46c
iter:  16 07:47:19  -109.444925c -7.25  -4.51c
iter:  17 07:48:07  -109.444844c -7.44c -4.56c

Converged after 17 iterations.

Dipole moment: (-1.025013, 1.238249, -0.140114) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -191.187689
Potential:      +29.040609
External:        +0.000000
XC:             +56.395183
Entropy (-ST):   -2.056944
Local:           -2.664476
--------------------------
Free energy:   -110.473316
Extrapolated:  -109.444844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.57145    1.42931
  0   283     -0.53508    1.27035
  0   284     -0.51349    1.16767
  0   285     -0.50032    1.10305

  1   282     -0.53509    1.27039
  1   283     -0.51843    1.19158
  1   284     -0.50813    1.14151
  1   285     -0.45741    0.88931


Fermi level: -0.47964

No gap

Forces in eV/Ang:
  0 Au    0.00805   -0.00997   -0.03524
  1 Pd   -0.01948   -0.00394    0.00875
  2 Pd   -0.00342   -0.01113    0.00834
  3 Pd    0.00725   -0.00213    0.02184
  4 Pd    0.00447    0.00072    0.01463
  5 Au    0.04649   -0.01316   -0.03875
  6 Pd   -0.01066   -0.01372    0.01853
  7 Pd    0.02501   -0.01941    0.00461
  8 Au   -0.00545    0.01572    0.00642
  9 Pd   -0.02544    0.01695    0.01996
 10 Pd   -0.01145    0.01093   -0.01055
 11 Pd   -0.01804    0.03189   -0.01104
 12 Pd   -0.02009   -0.00100    0.03940
 13 Pd   -0.00221   -0.00793    0.01503
 14 Pd    0.03425   -0.00882    0.00222
 15 Pd    0.02133   -0.01292   -0.01539
 16 Au    0.01783   -0.01652   -0.04583
 17 Pd   -0.01667    0.01834    0.00166
 18 Pd   -0.00349    0.00560    0.00107
 19 Au   -0.00874    0.02311   -0.01286
 20 Pd   -0.01193    0.01230   -0.00506
 21 Pd   -0.01731   -0.00566   -0.00350
 22 Pd   -0.01890   -0.01490   -0.00652
 23 Au   -0.00746   -0.00595   -0.02960
 24 Pd    0.00816    0.00759    0.01057
 25 Pd    0.00222    0.01016    0.04826
 26 Pd    0.02615   -0.00674   -0.00964
 27 Pd    0.03466   -0.00100   -0.00297
 28 Au   -0.01119   -0.00586    0.02235
 29 Pd   -0.02082    0.03876   -0.02118
 30 Pd   -0.02042    0.01497   -0.00893
 31 Pd    0.00275   -0.01810    0.03363
 32 Pd    0.03543   -0.02453    0.01614
 33 Pd    0.01823    0.01363   -0.00958
 34 Pd   -0.02129   -0.01950   -0.02263
 35 Pd   -0.01764    0.00203    0.02680
 36 Au   -0.00932   -0.01817   -0.03514
 37 Pd    0.01255    0.01772    0.04504

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.411033   -0.044710   10.086541    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116042    2.214959   10.181398    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590779    4.069294   10.859291    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.761505    1.847480   10.896448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247518    3.682594   11.638186    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.468782    1.453945   11.497542    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.922014    3.302308   12.575740    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136157    1.130420   12.555737    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.708667    2.915550   13.344194    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884357    0.736393   13.369910    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.409788    2.584840   14.146651    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613582    0.347233   14.128507    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071392    2.185240   15.001747    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282852   -0.003659   14.993889    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771540    1.824367   15.806133    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585483    4.047369   15.798403    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500315    1.456811   16.582752    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319087    3.668086   16.581914    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219322    1.084862   17.508177    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.993746    3.294173   17.604630    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910685    0.711729   18.252223    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687719    2.913895   18.260342    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588355    0.363498   19.025430    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.373276    2.554016   19.096931    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870424    4.353044   10.119009    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.722483    6.597241   10.088459    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.342220    6.233627   10.880172    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005292    5.823958   11.646017    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.739452    5.512913   12.531673    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517350    5.141366   13.347714    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.187084    4.772992   14.151178    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658681    6.596381   14.990842    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.840511    4.390185   15.023136    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387075    6.204159   15.780919    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.128333    5.880749   16.657857    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775196    5.498756   17.432221    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.413804    5.177346   18.350441    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.082069    4.774051   18.966009    ( 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 07:49:08  -109.591251  -3.12
iter:   2 07:49:54  -111.814498  -2.74  -2.63
iter:   3 07:50:39  -109.480755  -3.15  -2.04
iter:   4 07:51:22  -109.453453  -4.13  -2.97
iter:   5 07:52:03  -109.451439c -4.77  -3.40
iter:   6 07:52:38  -109.451201c -5.27  -3.60
iter:   7 07:53:17  -109.451112c -5.45  -3.73
iter:   8 07:53:59  -109.451830c -5.77  -3.89
iter:   9 07:54:41  -109.451145c -6.17  -3.85
iter:  10 07:55:14  -109.451164c -6.25  -3.97
iter:  11 07:55:45  -109.451020c -6.27  -4.19c
iter:  12 07:56:15  -109.450902c -6.71  -4.34c
iter:  13 07:56:46  -109.450886c -7.11  -4.46c
iter:  14 07:57:17  -109.450842c -7.17  -4.55c
iter:  15 07:57:48  -109.450991c -7.33  -4.64c
iter:  16 07:58:18  -109.450881c -7.50c -4.49c

Converged after 16 iterations.

Dipole moment: (-0.920203, 1.505988, -0.169659) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -191.060314
Potential:      +28.928340
External:        +0.000000
XC:             +56.370168
Entropy (-ST):   -2.055161
Local:           -2.661494
--------------------------
Free energy:   -110.478461
Extrapolated:  -109.450881

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.57167    1.42882
  0   283     -0.53514    1.26900
  0   284     -0.51329    1.16500
  0   285     -0.50097    1.10458

  1   282     -0.53633    1.27451
  1   283     -0.51886    1.19197
  1   284     -0.50858    1.14202
  1   285     -0.45718    0.88650


Fermi level: -0.47998

No gap

Forces in eV/Ang:
  0 Au    0.00217   -0.00849   -0.02934
  1 Pd   -0.00075    0.00203    0.00954
  2 Pd    0.01080    0.00030    0.00019
  3 Pd   -0.00237   -0.00584    0.01024
  4 Pd    0.01295    0.00897    0.01387
  5 Au    0.02960   -0.00581   -0.01151
  6 Pd   -0.01831   -0.01177    0.00838
  7 Pd    0.00757   -0.00316    0.00578
  8 Au   -0.00090   -0.00007    0.00631
  9 Pd   -0.00698    0.00937    0.02877
 10 Pd    0.01341    0.00770   -0.01282
 11 Pd    0.00013    0.00399   -0.02207
 12 Pd   -0.01337    0.00106    0.00512
 13 Pd    0.00269   -0.00882   -0.00340
 14 Pd    0.00598   -0.00765   -0.00586
 15 Pd    0.00623    0.00179   -0.01789
 16 Au    0.00391   -0.01421   -0.01257
 17 Pd   -0.00015    0.02208    0.00868
 18 Pd   -0.00374   -0.00942    0.00493
 19 Au   -0.01547    0.01241   -0.00961
 20 Pd   -0.01405    0.00331    0.00485
 21 Pd   -0.01775   -0.01013   -0.00996
 22 Pd   -0.00969   -0.00842   -0.00919
 23 Au    0.00024   -0.00277   -0.01378
 24 Pd   -0.00010   -0.00533    0.00682
 25 Pd    0.00087    0.00547    0.03199
 26 Pd    0.01726   -0.00682   -0.00625
 27 Pd    0.01420    0.00014    0.00471
 28 Au   -0.00241   -0.00107    0.02306
 29 Pd   -0.00155    0.02859   -0.00545
 30 Pd   -0.00690    0.00343   -0.00807
 31 Pd    0.00075   -0.00385    0.01810
 32 Pd    0.00421   -0.01041    0.00811
 33 Pd    0.00016    0.01002   -0.02447
 34 Pd   -0.01630   -0.01347   -0.00456
 35 Pd   -0.01390    0.00712    0.01715
 36 Au    0.01312    0.00099   -0.02587
 37 Pd    0.00394    0.00674    0.01969

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.531    16.531   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     77.587    77.587   1.3% ||
Hamiltonian:                                14.219     0.083   0.0% |
 Atomic:                                     3.191     2.081   0.0% |
  XC Correction:                             1.111     1.111   0.0% |
 Calculate atomic Hamiltonians:              6.659     6.659   0.1% |
 Communicate:                                0.397     0.397   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 3.844     3.844   0.1% |
LCAO initialization:                        78.792     0.600   0.0% |
 LCAO eigensolver:                           5.387     0.002   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.085     0.085   0.0% |
  Orbital Layouts:                           0.672     0.672   0.0% |
  Potential matrix:                          4.516     4.516   0.1% |
  Sum over cells:                            0.046     0.046   0.0% |
 LCAO to grid:                              71.622    71.622   1.2% |
 Set positions (LCAO WFS):                   1.182     0.249   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.640     0.640   0.0% |
  ST tci:                                    0.226     0.226   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.739     0.739   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                5540.905   338.915   5.9% |-|
 Davidson:                                4474.078   918.509  15.9% |-----|
  Apply H:                                 450.240   439.143   7.6% |--|
   HMM T:                                   11.097    11.097   0.2% |
  Subspace diag:                           760.477     0.049   0.0% |
   calc_h_matrix:                          548.091   113.869   2.0% ||
    Apply H:                               434.222   423.059   7.3% |--|
     HMM T:                                 11.163    11.163   0.2% |
   diagonalize:                             18.517    18.517   0.3% |
   rotate_psi:                             193.819   193.819   3.4% ||
  calc. matrices:                         1587.184   701.772  12.2% |----|
   Apply H:                                885.412   863.615  15.0% |-----|
    HMM T:                                  21.797    21.797   0.4% |
  diagonalize:                             417.519   417.519   7.2% |--|
  rotate_psi:                              340.150   340.150   5.9% |-|
 Density:                                  434.433     0.008   0.0% |
  Atomic density matrices:                   3.002     3.002   0.1% |
  Mix:                                     184.064   184.064   3.2% ||
  Multipole moments:                         0.106     0.106   0.0% |
  Pseudo density:                          247.254   247.246   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              276.155     1.895   0.0% |
  Atomic:                                   49.832    27.780   0.5% |
   XC Correction:                           22.052    22.052   0.4% |
  Calculate atomic Hamiltonians:           138.014   138.014   2.4% ||
  Communicate:                               3.336     3.336   0.1% |
  Poisson:                                   1.054     1.054   0.0% |
  XC 3D grid:                               82.024    82.024   1.4% ||
 Orthonormalize:                            17.323     0.003   0.0% |
  calc_s_matrix:                             2.512     2.512   0.0% |
  inverse-cholesky:                          0.314     0.314   0.0% |
  projections:                               9.955     9.955   0.2% |
  rotate_psi_s:                              4.540     4.540   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.919    33.919   0.6% |
-------------------------------------------------------------------
Total:                                              5762.727 100.0%

Memory usage: 912.77 MiB
Date: Sat Mar 25 07:58:29 2023
