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

User:   lacmarco@node045.cluster
Date:   Mon Mar 27 06:19:12 2023
Arch:   x86_64
Pid:    85238
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: 176.18 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      Au     Pd          
              Pd      Pd     Au                
        Pd             Au             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Au      Au    PAu                
        Pd             Pd             Pd       
                APd    Pd       Au             
           Pd                                  
                          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 Au     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 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     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 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 Pd     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 Au     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 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 Au     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 Pd    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 Au     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 06:20:38  -145.119838
iter:   2 06:21:09  -136.913361  -1.29  -1.20
iter:   3 06:21:40  -136.367106  -1.60  -1.26
iter:   4 06:22:11  -158.225349  -1.00  -1.27
iter:   5 06:22:43  -134.185089  -0.66  -1.23
iter:   6 06:23:14  -122.972201  -1.44  -1.59
iter:   7 06:23:45  -115.441457  -1.61  -1.77
iter:   8 06:24:18  -114.406796  -2.37  -1.80
iter:   9 06:24:50  -113.923749  -2.16  -1.88
iter:  10 06:25:21  -112.577539  -2.34  -1.92
iter:  11 06:25:52  -112.303302  -2.59  -2.07
iter:  12 06:26:24  -112.217973  -3.03  -2.15
iter:  13 06:26:57  -112.142756c -3.36  -2.20
iter:  14 06:27:27  -112.163536c -3.05  -2.26
iter:  15 06:28:00  -112.007475c -3.06  -2.28
iter:  16 06:28:32  -111.971959c -3.65  -2.41
iter:  17 06:29:03  -111.946309c -4.06  -2.50
iter:  18 06:29:34  -111.935611c -3.62  -2.57
iter:  19 06:30:06  -111.935842c -3.84  -2.72
iter:  20 06:30:38  -111.927469c -4.19  -2.81
iter:  21 06:31:09  -111.922555c -4.32  -2.93
iter:  22 06:31:40  -111.917892c -4.52  -3.08
iter:  23 06:32:12  -111.919094c -5.17  -3.33
iter:  24 06:32:44  -111.916914c -5.04  -3.29
iter:  25 06:33:15  -111.916121c -5.13  -3.45
iter:  26 06:33:47  -111.916342c -5.84  -3.60
iter:  27 06:34:18  -111.915934c -5.70  -3.64
iter:  28 06:34:50  -111.915704c -5.92  -3.69
iter:  29 06:35:21  -111.915770c -6.00  -3.89
iter:  30 06:35:53  -111.915578c -6.72  -3.89
iter:  31 06:36:25  -111.915696c -6.62  -4.08c
iter:  32 06:36:56  -111.915738c -6.69  -4.22c
iter:  33 06:37:28  -111.915754c -7.27  -4.60c
iter:  34 06:38:00  -111.915800c -7.68c -4.62c

Converged after 34 iterations.

Dipole moment: (2.383554, 0.605403, -0.032245) |e|*Ang

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

Kinetic:       -185.575653
Potential:      +21.138548
External:        +0.000000
XC:             +56.417588
Entropy (-ST):   -2.190346
Local:           -2.801110
--------------------------
Free energy:   -113.010972
Extrapolated:  -111.915800

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36754    1.44183
  0   291     -0.34226    1.33471
  0   292     -0.32214    1.24259
  0   293     -0.28182    1.04589

  1   290     -0.33233    1.28992
  1   291     -0.32007    1.23281
  1   292     -0.28955    1.08435
  1   293     -0.27556    1.01463


Fermi level: -0.27264

No gap

Forces in eV/Ang:
  0 Pd    0.23238    0.15457    0.57224
  1 Pd   -0.03505   -0.19888    0.29447
  2 Au    0.25049   -0.25036   -0.36748
  3 Pd    0.00825   -0.10735   -0.04249
  4 Pd   -0.06406   -0.18573   -0.19035
  5 Pd    0.15818    0.02353   -0.30614
  6 Au   -0.19857   -0.08516    0.15325
  7 Pd   -0.17547   -0.08271   -0.09316
  8 Pd    0.09630    0.05300    0.24289
  9 Pd   -0.22870   -0.00784    0.19659
 10 Pd    0.12319    0.14990    0.09594
 11 Au    0.10713    0.11810    0.24639
 12 Pd   -0.10288   -0.15368   -0.21498
 13 Pd    0.14349    0.00063   -0.25135
 14 Pd    0.01076    0.00654    0.00608
 15 Pd   -0.02554    0.05967   -0.02804
 16 Pd   -0.15360    0.24352    0.01327
 17 Pd   -0.24464    0.02871   -0.05589
 18 Au    0.19485    0.17141    0.46408
 19 Au    0.25822   -0.06538    0.65082
 20 Pd    0.26018   -0.19252    0.03143
 21 Pd    0.15558   -0.07128   -0.06968
 22 Pd   -0.09772    0.07901   -0.04463
 23 Pd   -0.11521    0.09081   -0.15411
 24 Au   -0.16941    0.07223   -0.49122
 25 Pd   -0.12864    0.21870   -0.02477
 26 Au    0.11068   -0.00417   -0.62883
 27 Pd   -0.06199    0.09116   -0.26104
 28 Pd   -0.00357    0.34302    0.34123
 29 Pd   -0.06496   -0.16559    0.39580
 30 Pd   -0.06585   -0.09009    0.04056
 31 Pd    0.09105   -0.09276   -0.13227
 32 Pd    0.23285    0.03339   -0.21117
 33 Pd   -0.22911   -0.03318    0.06151
 34 Au   -0.12264   -0.00043    0.09151
 35 Pd    0.38106   -0.06725    0.29434
 36 Pd   -0.01175   -0.10273   -0.11927
 37 Pd   -0.26548    0.04000   -0.21340
 38 Pd   -0.24504   -0.02153   -0.29021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.302887    0.015457   10.126238    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070977    2.178324   10.098461    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.612449    4.005019   10.851491    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793392    1.821108   10.883990    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273243    3.645113   11.688429    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.500634    1.467828   11.676851    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.952041    3.288802   12.542015    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159518    1.090835   12.517374    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699614    2.936250   13.370204    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.872281    0.731953   13.365574    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394552    2.579571   14.174734    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.598113    0.378179   14.189779    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064193    2.182844   14.962867    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293998    0.000063   14.959230    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793644    1.832497   15.804199    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584846    4.036022   15.800786    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.469456    1.489826   16.624143    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.255185    3.666557   16.617227    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.196551    1.116247   17.488449    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.997719    3.290780   17.507124    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921169    0.713485   18.264410    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705542    2.923821   18.254298    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577628    0.374269   19.076029    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370711    2.573661   19.065080    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.852373    4.403647   10.019892    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.651283    6.616506   10.066537    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.393301    6.227850   10.825356    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.068283    5.871015   11.681360    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766373    5.529832   12.560812    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478320    5.112602   13.385495    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170480    4.753784   14.169196    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673252    6.585360   14.971139    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.892599    4.399763   14.963248    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.359322    6.224950   15.809742    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.062217    5.861855   16.631967    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.804837    5.488805   17.471475    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483641    5.118888   18.249339    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150517    4.766793   19.059152    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.947394    6.958852   19.051471    ( 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 06:38:49  -117.896762  -1.49
iter:   2 06:39:21  -151.493494  -1.21  -1.83
iter:   3 06:39:52  -116.803487  -1.80  -1.44
iter:   4 06:40:24  -112.594357  -2.17  -1.95
iter:   5 06:40:55  -112.345880  -2.93  -2.38
iter:   6 06:41:27  -112.447693c -3.08  -2.49
iter:   7 06:41:59  -112.235369c -3.55  -2.45
iter:   8 06:42:31  -112.204794c -4.13  -2.70
iter:   9 06:43:02  -112.191183c -3.72  -2.83
iter:  10 06:43:34  -112.188678c -4.30  -3.03
iter:  11 06:44:06  -112.188214c -4.83  -3.11
iter:  12 06:44:37  -112.186079c -4.65  -3.14
iter:  13 06:45:08  -112.191903c -4.75  -3.24
iter:  14 06:45:40  -112.185796c -5.05  -3.16
iter:  15 06:46:12  -112.184643c -5.30  -3.43
iter:  16 06:46:43  -112.184364c -5.29  -3.64
iter:  17 06:47:15  -112.184332c -5.76  -3.82
iter:  18 06:47:46  -112.184142c -6.13  -3.92
iter:  19 06:48:18  -112.184347c -6.22  -3.94
iter:  20 06:48:49  -112.184252c -6.34  -3.88
iter:  21 06:49:21  -112.184005c -6.68  -4.02c
iter:  22 06:49:52  -112.183977c -6.77  -4.24c
iter:  23 06:50:24  -112.183980c -7.01  -4.32c
iter:  24 06:50:56  -112.183951c -7.24  -4.38c
iter:  25 06:51:28  -112.184018c -7.31  -4.45c
iter:  26 06:51:59  -112.184051c -7.36  -4.41c
iter:  27 06:52:30  -112.184032c -7.45c -4.52c

Converged after 27 iterations.

Dipole moment: (2.389535, -0.196938, 0.072312) |e|*Ang

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

Kinetic:       -192.796674
Potential:      +27.294529
External:        +0.000000
XC:             +57.200668
Entropy (-ST):   -2.180250
Local:           -2.792429
--------------------------
Free energy:   -113.274157
Extrapolated:  -112.184032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37950    1.44096
  0   291     -0.34940    1.31215
  0   292     -0.33095    1.22668
  0   293     -0.29422    1.04702

  1   290     -0.34418    1.28842
  1   291     -0.33132    1.22842
  1   292     -0.30056    1.07859
  1   293     -0.28487    1.00028


Fermi level: -0.28481

No gap

Forces in eV/Ang:
  0 Pd    0.10861    0.12139    0.21672
  1 Pd    0.03124   -0.05015    0.14419
  2 Au   -0.05611    0.01547   -0.14774
  3 Pd    0.00232    0.06423    0.06264
  4 Pd   -0.06576    0.02117   -0.11070
  5 Pd   -0.04622    0.00785   -0.09810
  6 Au    0.06142    0.11433   -0.11446
  7 Pd   -0.11171    0.01401    0.06581
  8 Pd    0.03970   -0.01442   -0.08077
  9 Pd    0.10940   -0.06815   -0.00881
 10 Pd    0.04346    0.01053   -0.01783
 11 Au   -0.00198   -0.06511   -0.12715
 12 Pd   -0.03724   -0.01315    0.19459
 13 Pd   -0.01146    0.03228    0.10779
 14 Pd   -0.12818    0.04993    0.04673
 15 Pd   -0.07421    0.00011    0.04168
 16 Pd    0.06021    0.00454    0.00404
 17 Pd    0.06583   -0.04787   -0.05434
 18 Au    0.14668    0.03879    0.09422
 19 Au    0.11287    0.06239    0.25468
 20 Pd    0.14870   -0.10436    0.03372
 21 Pd    0.08529   -0.04037    0.01298
 22 Pd   -0.07757    0.05855   -0.01187
 23 Pd   -0.09103    0.06193   -0.03575
 24 Au   -0.00186   -0.06855   -0.06686
 25 Pd    0.03030   -0.03028    0.08110
 26 Au    0.00337   -0.01887   -0.17234
 27 Pd   -0.13439   -0.09310   -0.06753
 28 Pd    0.02159   -0.06583   -0.15649
 29 Pd    0.06699   -0.00428   -0.11536
 30 Pd    0.01401    0.05210    0.00806
 31 Pd   -0.04476    0.06438    0.14775
 32 Pd   -0.03278   -0.00446    0.14406
 33 Pd   -0.02397    0.01857    0.02319
 34 Au    0.11446   -0.03743   -0.17343
 35 Pd    0.10904   -0.01017    0.12822
 36 Pd   -0.00915   -0.05186    0.00066
 37 Pd   -0.22767    0.01276   -0.10714
 38 Pd   -0.20574   -0.03112   -0.11637

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320901    0.033145   10.164710    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.073787    2.167875   10.122050    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.611767    4.000989   10.825790    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793853    1.826064   10.890272    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264120    3.643247   11.671151    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.498951    1.469287   11.658340    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.954548    3.300090   12.532295    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142468    1.090536   12.522844    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706463    2.935809   13.366482    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.879657    0.723861   13.369127    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402463    2.584282   14.174897    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.600377    0.373370   14.180755    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057477    2.177740   14.980450    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296007    0.003825   14.965892    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779016    1.838445   15.809764    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575638    4.037423   15.804971    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.472870    1.496021   16.624920    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.257133    3.661669   16.609618    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.218110    1.124739   17.510187    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.016829    3.296500   17.551831    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.944484    0.696892   18.269055    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.719062    2.917477   18.254182    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566350    0.382904   19.073613    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357464    2.582963   19.057344    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.848214    4.397371   10.000700    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.651805    6.618081   10.075374    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.396268    6.225562   10.790719    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.051242    5.862330   11.667446    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.768796    5.530174   12.550590    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484584    5.108251   13.381317    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170574    4.757734   14.171075    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.670175    6.590674   14.985209    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.894214    4.400022   14.975054    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.351207    6.226333   15.813865    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.072648    5.857501   16.613967    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.826362    5.486060   17.493207    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482305    5.110477   18.246639    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.117912    4.769205   19.041750    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.917811    6.954739   19.031210    ( 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 06:53:18  -113.608299  -2.02
iter:   2 06:53:50  -118.575774  -1.97  -2.15
iter:   3 06:54:21  -113.495245  -2.30  -1.88
iter:   4 06:54:53  -112.336363  -3.04  -2.23
iter:   5 06:55:25  -112.315306  -3.51  -2.82
iter:   6 06:55:56  -112.288424c -4.25  -2.78
iter:   7 06:56:28  -112.282223c -4.44  -3.01
iter:   8 06:56:59  -112.276241c -4.41  -3.07
iter:   9 06:57:31  -112.278745c -4.84  -3.28
iter:  10 06:58:02  -112.275610c -5.11  -3.26
iter:  11 06:58:34  -112.274541c -5.53  -3.41
iter:  12 06:59:05  -112.274928c -5.05  -3.53
iter:  13 06:59:37  -112.274418c -5.62  -3.62
iter:  14 07:00:09  -112.274559c -6.07  -3.80
iter:  15 07:00:40  -112.274365c -6.11  -3.77
iter:  16 07:01:12  -112.274212c -5.86  -3.94
iter:  17 07:01:44  -112.274032c -6.31  -4.00
iter:  18 07:02:16  -112.274047c -6.92  -4.31c
iter:  19 07:02:47  -112.274015c -6.99  -4.33c
iter:  20 07:03:19  -112.274049c -7.17  -4.41c
iter:  21 07:03:51  -112.274047c -7.18  -4.47c
iter:  22 07:04:23  -112.274046c -7.47c -4.64c

Converged after 22 iterations.

Dipole moment: (2.331415, -1.274843, 0.203923) |e|*Ang

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

Kinetic:       -193.695966
Potential:      +27.915717
External:        +0.000000
XC:             +57.383917
Entropy (-ST):   -2.165943
Local:           -2.794742
--------------------------
Free energy:   -113.357018
Extrapolated:  -112.274046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38813    1.43781
  0   291     -0.35833    1.30994
  0   292     -0.34169    1.23295
  0   293     -0.30583    1.05791

  1   290     -0.35356    1.28823
  1   291     -0.34082    1.22884
  1   292     -0.30808    1.06913
  1   293     -0.29333    0.99550


Fermi level: -0.29423

No gap

Forces in eV/Ang:
  0 Pd    0.03131    0.03202    0.00597
  1 Pd    0.04684    0.01382    0.03432
  2 Au   -0.06157    0.04834   -0.09486
  3 Pd    0.00900    0.03926    0.03516
  4 Pd   -0.04049    0.03623   -0.05573
  5 Pd   -0.09041    0.01929   -0.02372
  6 Au    0.02476    0.03231    0.07117
  7 Pd    0.02555    0.07102    0.22212
  8 Pd    0.01140   -0.00093   -0.06302
  9 Pd    0.04766    0.00650   -0.00862
 10 Pd   -0.03625   -0.01741   -0.04656
 11 Au   -0.01670   -0.00537   -0.08699
 12 Pd    0.05274    0.06126    0.07084
 13 Pd   -0.01976   -0.00227    0.05706
 14 Pd   -0.03106    0.01133   -0.00529
 15 Pd   -0.01204   -0.02269   -0.03311
 16 Pd    0.05334   -0.08386   -0.05960
 17 Pd    0.09851   -0.01903   -0.03719
 18 Au    0.07281    0.01770    0.07360
 19 Au    0.03474    0.07813    0.17000
 20 Pd    0.03300    0.00559    0.05966
 21 Pd    0.01538   -0.02275    0.03861
 22 Pd    0.01212   -0.01301   -0.02624
 23 Pd   -0.02411   -0.00110    0.00543
 24 Au    0.01359   -0.04107   -0.02993
 25 Pd    0.07098   -0.06631    0.06389
 26 Au   -0.02148   -0.02128   -0.09623
 27 Pd   -0.07325   -0.08431    0.01084
 28 Pd   -0.00744   -0.07772   -0.08098
 29 Pd    0.01800    0.02252   -0.14057
 30 Pd    0.03314    0.01125   -0.05218
 31 Pd   -0.04439   -0.00345    0.04790
 32 Pd   -0.03848   -0.03352    0.05772
 33 Pd    0.07820    0.00302   -0.06056
 34 Au    0.06868   -0.00812   -0.06624
 35 Pd   -0.02683    0.02761    0.08556
 36 Pd   -0.00303   -0.02051    0.02257
 37 Pd   -0.13132    0.02979   -0.08787
 38 Pd   -0.16843   -0.03497   -0.06209

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.338101    0.049025   10.192704    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082177    2.162088   10.143315    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605495    4.002941   10.792415    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795678    1.832992   10.898203    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252253    3.645269   11.650972    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485960    1.473508   11.640938    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.956469    3.309131   12.542088    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135984    1.100690   12.560263    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713052    2.936334   13.358461    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887057    0.721109   13.372588    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402159    2.586054   14.168916    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.600442    0.372252   14.166440    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061370    2.182927   14.996536    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296055    0.005177   14.974135    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767428    1.843124   15.811533    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569040    4.035325   15.800979    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480641    1.489110   16.615709    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.270143    3.656791   16.599118    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.243119    1.134353   17.539864    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.035520    3.310852   17.610899    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.964838    0.687058   18.281488    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.730326    2.909670   18.259315    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561581    0.386012   19.067465    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.345559    2.588526   19.052157    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.845745    4.388964    9.978903    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661567    6.611535   10.089481    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.395927    6.220957   10.748716    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.030422    5.846039   11.658560    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.768620    5.523250   12.538285    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489317    5.107223   13.362888    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174968    4.759891   14.164036    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662991    6.590993   14.997298    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.892489    4.395189   14.986416    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.356553    6.226911   15.806821    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.086648    5.854176   16.596401    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.838080    5.488227   17.522035    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481005    5.101575   18.247139    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.077093    4.775857   19.015858    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.872615    6.946766   19.006974    ( 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 07:05:10  -113.820117  -1.96
iter:   2 07:05:42  -127.619844  -1.71  -2.10
iter:   3 07:06:14  -113.902607  -2.18  -1.67
iter:   4 07:06:45  -112.471113  -2.78  -2.18
iter:   5 07:07:18  -112.375488  -3.30  -2.69
iter:   6 07:07:50  -112.359657c -4.06  -2.78
iter:   7 07:08:21  -112.343313c -4.40  -2.94
iter:   8 07:08:53  -112.337350c -4.24  -3.04
iter:   9 07:09:24  -112.335816c -4.73  -3.23
iter:  10 07:09:56  -112.334595c -5.12  -3.35
iter:  11 07:10:28  -112.333781c -4.92  -3.46
iter:  12 07:10:59  -112.333682c -5.44  -3.62
iter:  13 07:11:31  -112.334135c -5.57  -3.63
iter:  14 07:12:04  -112.333541c -5.95  -3.70
iter:  15 07:12:35  -112.333269c -5.82  -3.77
iter:  16 07:13:07  -112.333249c -6.16  -4.06c
iter:  17 07:13:38  -112.333135c -6.37  -4.07c
iter:  18 07:14:11  -112.333131c -6.79  -4.20c
iter:  19 07:14:43  -112.333137c -6.81  -4.27c
iter:  20 07:15:14  -112.333164c -7.03  -4.34c
iter:  21 07:15:46  -112.333158c -6.92  -4.32c
iter:  22 07:16:18  -112.333164c -7.42c -4.65c

Converged after 22 iterations.

Dipole moment: (2.180074, -1.847582, 0.270899) |e|*Ang

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

Kinetic:       -195.184950
Potential:      +29.061237
External:        +0.000000
XC:             +57.643679
Entropy (-ST):   -2.148778
Local:           -2.778741
--------------------------
Free energy:   -113.407553
Extrapolated:  -112.333164

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40133    1.44433
  0   291     -0.37104    1.31506
  0   292     -0.35422    1.23744
  0   293     -0.31961    1.06892

  1   290     -0.36489    1.28709
  1   291     -0.35008    1.21781
  1   292     -0.31753    1.05855
  1   293     -0.30458    0.99384


Fermi level: -0.30581

No gap

Forces in eV/Ang:
  0 Pd    0.00535   -0.01882   -0.00703
  1 Pd    0.03948    0.03262    0.03278
  2 Au   -0.03031    0.02025   -0.03732
  3 Pd   -0.01935    0.01388    0.00380
  4 Pd   -0.01242   -0.01185   -0.01470
  5 Pd   -0.01344   -0.00299    0.02506
  6 Au    0.01547   -0.02500    0.03786
  7 Pd    0.05150    0.01836    0.07855
  8 Pd   -0.01409    0.03293   -0.02690
  9 Pd   -0.00118    0.01307    0.00750
 10 Pd   -0.04860    0.01572   -0.01477
 11 Au   -0.02311    0.00558   -0.06513
 12 Pd    0.05213    0.04386    0.08831
 13 Pd    0.00775   -0.01435    0.02102
 14 Pd    0.03466   -0.02148    0.02411
 15 Pd    0.05331   -0.01118   -0.03123
 16 Pd    0.04090   -0.04176   -0.04309
 17 Pd    0.03441   -0.02421   -0.03414
 18 Au    0.01857    0.02933    0.00203
 19 Au   -0.01586    0.03672    0.05897
 20 Pd   -0.04323    0.05579    0.01857
 21 Pd   -0.01992   -0.00437    0.00220
 22 Pd    0.02038   -0.03707   -0.04804
 23 Pd    0.02836   -0.04933    0.00349
 24 Au   -0.01180    0.00326    0.03421
 25 Pd   -0.00305   -0.00521    0.03339
 26 Au    0.00464   -0.00484   -0.01813
 27 Pd    0.03534    0.00612    0.00068
 28 Pd   -0.03371   -0.03777    0.00388
 29 Pd   -0.01913    0.03783   -0.08962
 30 Pd   -0.02121   -0.00332   -0.04388
 31 Pd   -0.00379   -0.03717   -0.00890
 32 Pd    0.01258   -0.01964    0.02888
 33 Pd    0.04662   -0.03005   -0.07994
 34 Au    0.02521   -0.01656   -0.01928
 35 Pd   -0.06669    0.02931    0.01209
 36 Pd   -0.05164    0.01303   -0.03999
 37 Pd   -0.00132    0.02053   -0.00094
 38 Pd   -0.06444   -0.02201    0.06167

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.344259    0.051772   10.202339    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088713    2.163504   10.154383    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.601122    4.004766   10.778483    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793622    1.836254   10.900660    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247533    3.643507   11.643361    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482341    1.474027   11.638338    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.958655    3.308746   12.547337    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138819    1.104362   12.576422    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713404    2.940568   13.353825    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888603    0.721228   13.374902    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397324    2.589197   14.166347    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.598069    0.372361   14.155360    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067398    2.188242   15.011975    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297566    0.004095   14.978444    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768040    1.841968   15.815565    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573404    4.033902   15.796962    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487114    1.484103   16.609029    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276254    3.652420   16.592116    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.252537    1.140954   17.548474    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.039457    3.318297   17.634569    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.966176    0.689937   18.286409    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.731669    2.906939   18.260241    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561708    0.383158   19.060111    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.345282    2.584635   19.050474    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.843019    4.387372    9.976325    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662528    6.610490   10.096960    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.397054    6.219327   10.734166    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.029230    5.843297   11.654933    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.764699    5.518153   12.536151    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488370    5.110898   13.349036    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172890    4.760163   14.157792    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661168    6.586931   14.999675    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.894443    4.392086   14.992947    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.361695    6.223370   15.796411    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.093116    5.851016   16.589060    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.835140    5.491732   17.531449    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474159    5.100514   18.241643    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.065779    4.779847   19.009018    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.853182    6.942197   19.007683    ( 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 07:17:06  -112.422232  -2.70
iter:   2 07:17:37  -113.367240  -3.04  -2.77
iter:   3 07:18:09  -112.374707  -3.43  -2.22
iter:   4 07:18:41  -112.351886  -4.15  -2.99
iter:   5 07:19:12  -112.350380c -4.73  -3.31
iter:   6 07:19:43  -112.349285c -4.90  -3.38
iter:   7 07:20:15  -112.348811c -5.03  -3.51
iter:   8 07:20:47  -112.348648c -5.45  -3.66
iter:   9 07:21:19  -112.348357c -5.54  -3.79
iter:  10 07:21:49  -112.348476c -5.89  -4.00
iter:  11 07:22:21  -112.348284c -6.20  -3.91
iter:  12 07:22:53  -112.348224c -6.50  -4.11c
iter:  13 07:23:24  -112.348183c -6.54  -4.18c
iter:  14 07:23:56  -112.348146c -6.69  -4.34c
iter:  15 07:24:28  -112.348152c -7.03  -4.48c
iter:  16 07:24:59  -112.348159c -7.36  -4.52c
iter:  17 07:25:31  -112.348176c -7.48c -4.56c

Converged after 17 iterations.

Dipole moment: (2.369408, -1.728847, 0.255733) |e|*Ang

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

Kinetic:       -195.392049
Potential:      +29.196860
External:        +0.000000
XC:             +57.680202
Entropy (-ST):   -2.143383
Local:           -2.761496
--------------------------
Free energy:   -113.419867
Extrapolated:  -112.348176

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40694    1.45266
  0   291     -0.37577    1.32046
  0   292     -0.35696    1.23372
  0   293     -0.32419    1.07415

  1   290     -0.36730    1.28196
  1   291     -0.35177    1.20904
  1   292     -0.32087    1.05759
  1   293     -0.30716    0.98910


Fermi level: -0.30934

No gap

Forces in eV/Ang:
  0 Pd   -0.00265   -0.00217   -0.01781
  1 Pd    0.00297    0.00944    0.00751
  2 Au   -0.00497   -0.00380   -0.00644
  3 Pd   -0.00126   -0.01181    0.00085
  4 Pd    0.00681   -0.01437    0.00540
  5 Pd    0.01569    0.00111    0.02000
  6 Au   -0.01454   -0.01682    0.05142
  7 Pd    0.02963    0.01107    0.02244
  8 Pd   -0.01268    0.01991   -0.00174
  9 Pd   -0.02009    0.01425    0.01411
 10 Pd   -0.01030    0.00276   -0.01596
 11 Au    0.00091    0.01456   -0.03160
 12 Pd    0.03241    0.01524    0.02530
 13 Pd    0.00599   -0.00072   -0.01019
 14 Pd    0.04823   -0.01869    0.01995
 15 Pd    0.03230   -0.00426   -0.01383
 16 Pd    0.01140   -0.01786   -0.01749
 17 Pd   -0.00392    0.01229    0.01561
 18 Au   -0.02732   -0.01579    0.02167
 19 Au   -0.01844    0.02393    0.02885
 20 Pd   -0.02539    0.02456   -0.00501
 21 Pd   -0.00116    0.00360   -0.01070
 22 Pd   -0.01065   -0.02803   -0.05785
 23 Pd    0.02435   -0.02327   -0.00343
 24 Au   -0.01167    0.01505    0.03650
 25 Pd   -0.01578    0.01801    0.01612
 26 Au    0.01137    0.00168    0.00074
 27 Pd    0.03652    0.01702    0.01821
 28 Pd   -0.02384   -0.00396    0.02500
 29 Pd   -0.02523    0.01881   -0.05542
 30 Pd   -0.00942   -0.01111   -0.04122
 31 Pd    0.01431   -0.02489   -0.00922
 32 Pd    0.02019   -0.02289    0.01074
 33 Pd    0.01030   -0.01173   -0.03568
 34 Au    0.00032   -0.00572    0.01998
 35 Pd   -0.04952    0.02661   -0.00952
 36 Pd   -0.02505    0.00747   -0.04516
 37 Pd    0.00763   -0.00033    0.01983
 38 Pd    0.00375   -0.01004    0.05531

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346147    0.052912   10.203563    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091163    2.165032   10.159280    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.598683    4.004985   10.773019    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792868    1.835975   10.901891    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246811    3.641224   11.641431    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483200    1.474349   11.640023    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.957749    3.307062   12.555135    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143159    1.107050   12.584445    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711895    2.944438   13.351611    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887057    0.722817   13.377353    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394744    2.590447   14.163218    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.597453    0.373930   14.146816    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073453    2.191859   15.021299    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298674    0.003908   14.979074    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774192    1.839319   15.819838    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578730    4.032877   15.794208    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491016    1.480098   16.604751    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277950    3.652604   16.592065    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.252097    1.140694   17.554186    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.038494    3.324171   17.646384    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.963741    0.693653   18.287232    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.732329    2.906482   18.259090    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559775    0.378739   19.049836    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348142    2.580601   19.049384    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.840701    4.388576    9.980703    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660800    6.612441   10.101848    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.398941    6.219002   10.729573    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033269    5.844318   11.656218    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.760380    5.515536   12.537857    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.485017    5.114664   13.336362    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.171086    4.759076   14.150278    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662353    6.582774   15.000088    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.897493    4.387952   14.997376    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.364532    6.220862   15.788605    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.095778    5.849074   16.588647    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.827788    5.496437   17.533317    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468640    5.101017   18.233780    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.062460    4.780951   19.009417    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.847200    6.939331   19.015194    ( 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 07:26:18  -112.529640  -2.98
iter:   2 07:26:50  -115.745066  -2.62  -2.58
iter:   3 07:27:22  -112.396400  -3.05  -1.96
iter:   4 07:27:53  -112.356504  -3.94  -2.93
iter:   5 07:28:25  -112.356003c -4.82  -3.45
iter:   6 07:28:56  -112.355427c -5.22  -3.50
iter:   7 07:29:28  -112.355268c -5.26  -3.62
iter:   8 07:29:59  -112.355116c -5.62  -3.78
iter:   9 07:30:31  -112.355060c -6.17  -3.94
iter:  10 07:31:02  -112.354902c -6.00  -3.96
iter:  11 07:31:34  -112.354804c -6.24  -4.10c
iter:  12 07:32:06  -112.354785c -6.52  -4.21c
iter:  13 07:32:38  -112.354740c -6.90  -4.35c
iter:  14 07:33:09  -112.354711c -6.91  -4.48c
iter:  15 07:33:42  -112.354729c -7.33  -4.67c
iter:  16 07:34:13  -112.354721c -7.47c -4.56c

Converged after 16 iterations.

Dipole moment: (2.615622, -1.619670, 0.244118) |e|*Ang

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

Kinetic:       -195.210087
Potential:      +29.034797
External:        +0.000000
XC:             +57.662525
Entropy (-ST):   -2.143113
Local:           -2.770400
--------------------------
Free energy:   -113.426277
Extrapolated:  -112.354721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40863    1.45868
  0   291     -0.37685    1.32456
  0   292     -0.35593    1.22808
  0   293     -0.32436    1.07416

  1   290     -0.36644    1.27725
  1   291     -0.35090    1.20409
  1   292     -0.32138    1.05936
  1   293     -0.30653    0.98514


Fermi level: -0.30950

No gap

Forces in eV/Ang:
  0 Pd   -0.00346    0.00836    0.00005
  1 Pd   -0.00730    0.00642    0.00636
  2 Au    0.00932   -0.00860   -0.00246
  3 Pd    0.00485   -0.00625    0.00500
  4 Pd    0.00483   -0.00012   -0.00750
  5 Pd    0.01784    0.00756   -0.00327
  6 Au   -0.00905   -0.00904    0.01472
  7 Pd    0.00246   -0.00056   -0.00257
  8 Pd   -0.00190    0.00369    0.00456
  9 Pd   -0.00964    0.00633    0.01809
 10 Pd    0.01541    0.00958   -0.00192
 11 Au    0.00542    0.00885    0.00005
 12 Pd    0.00354   -0.00711    0.02684
 13 Pd    0.00706   -0.00035   -0.00129
 14 Pd    0.02293   -0.00638    0.00471
 15 Pd    0.00874   -0.00199   -0.01884
 16 Pd    0.00729    0.00200   -0.01667
 17 Pd   -0.00430    0.00589    0.00266
 18 Au   -0.01532   -0.00840    0.00526
 19 Au   -0.00875   -0.01525    0.01060
 20 Pd   -0.01278    0.00490   -0.01783
 21 Pd    0.00823    0.00868   -0.01435
 22 Pd   -0.00398   -0.01516   -0.03979
 23 Pd   -0.00329   -0.00365   -0.00667
 24 Au   -0.00953    0.00881    0.02768
 25 Pd   -0.00505    0.00733    0.01354
 26 Au    0.00937   -0.00474   -0.00128
 27 Pd    0.01545    0.01208    0.00324
 28 Pd   -0.00700    0.01042    0.02112
 29 Pd   -0.00892    0.00173   -0.02267
 30 Pd   -0.00948    0.00406   -0.00040
 31 Pd    0.00722   -0.00354   -0.00262
 32 Pd    0.01060   -0.00721    0.01389
 33 Pd   -0.00099   -0.00781   -0.03700
 34 Au   -0.01464   -0.00542    0.00567
 35 Pd   -0.00549    0.00151   -0.01026
 36 Pd   -0.00700   -0.00156   -0.02980
 37 Pd   -0.01490    0.00219    0.01751
 38 Pd   -0.00216   -0.00643    0.03070

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    11.894    11.894   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     62.637    62.637   1.4% ||
Hamiltonian:                                 9.356     0.055   0.0% |
 Atomic:                                     1.678     0.845   0.0% |
  XC Correction:                             0.833     0.833   0.0% |
 Calculate atomic Hamiltonians:              4.418     4.418   0.1% |
 Communicate:                                0.138     0.138   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.027     0.027   0.0% |
 XC 3D grid:                                 3.040     3.040   0.1% |
LCAO initialization:                        46.345     0.372   0.0% |
 LCAO eigensolver:                           3.752     0.001   0.0% |
  Calculate projections:                     0.020     0.020   0.0% |
  DenseAtomicCorrection:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                 0.410     0.410   0.0% |
  Orbital Layouts:                           0.231     0.231   0.0% |
  Potential matrix:                          3.043     3.043   0.1% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                              41.211    41.211   0.9% |
 Set positions (LCAO WFS):                   1.011     0.243   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.497     0.497   0.0% |
  ST tci:                                    0.210     0.210   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.350     0.350   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                4356.710   175.208   3.9% |-|
 Davidson:                                3641.518   772.178  17.1% |------|
  Apply H:                                 351.519   345.129   7.6% |--|
   HMM T:                                    6.390     6.390   0.1% |
  Subspace diag:                           623.702     0.030   0.0% |
   calc_h_matrix:                          445.380   100.665   2.2% ||
    Apply H:                               344.714   338.281   7.5% |--|
     HMM T:                                  6.434     6.434   0.1% |
   diagonalize:                             16.574    16.574   0.4% |
   rotate_psi:                             161.719   161.719   3.6% ||
  calc. matrices:                         1345.480   649.804  14.4% |-----|
   Apply H:                                695.676   682.955  15.1% |-----|
    HMM T:                                  12.720    12.720   0.3% |
  diagonalize:                             231.564   231.564   5.1% |-|
  rotate_psi:                              317.075   317.075   7.0% |--|
 Density:                                  318.129     0.005   0.0% |
  Atomic density matrices:                   1.097     1.097   0.0% |
  Mix:                                     127.054   127.054   2.8% ||
  Multipole moments:                         0.092     0.092   0.0% |
  Pseudo density:                          189.880   189.874   4.2% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              207.737     1.221   0.0% |
  Atomic:                                   36.539    18.222   0.4% |
   XC Correction:                           18.317    18.317   0.4% |
  Calculate atomic Hamiltonians:            99.549    99.549   2.2% ||
  Communicate:                               2.587     2.587   0.1% |
  Poisson:                                   0.677     0.677   0.0% |
  XC 3D grid:                               67.164    67.164   1.5% ||
 Orthonormalize:                            14.117     0.002   0.0% |
  calc_s_matrix:                             2.212     2.212   0.0% |
  inverse-cholesky:                          0.217     0.217   0.0% |
  projections:                               7.924     7.924   0.2% |
  rotate_psi_s:                              3.762     3.762   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      24.307    24.307   0.5% |
-------------------------------------------------------------------
Total:                                              4511.637 100.0%

Memory usage: 924.64 MiB
Date: Mon Mar 27 07:34:24 2023
