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

User:   lacmarco@node044.cluster
Date:   Mon Mar 27 07:26:40 2023
Arch:   x86_64
Pid:    81316
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: -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: 175.07 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                   
                   Au                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Au                
        Pd             Pd             Au       
                APd             Pd             
           Pd             Au                   
                   Pd     Pd                   
             Pd     Au             Pd          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                PAu    Pd       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 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 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 Au     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 Au     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 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 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 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 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    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)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:28:38  -144.961025
iter:   2 07:29:23  -136.579558  -1.32  -1.20
iter:   3 07:30:07  -152.707652  -1.38  -1.26
iter:   4 07:30:52  -129.917220  -1.38  -1.21
iter:   5 07:31:36  -120.763258  -0.70  -1.34
iter:   6 07:32:21  -116.428973  -1.70  -1.69
iter:   7 07:33:06  -114.839128  -2.21  -1.79
iter:   8 07:33:51  -114.822453  -2.02  -1.83
iter:   9 07:34:36  -112.892352  -2.61  -1.88
iter:  10 07:35:20  -112.433180  -2.50  -1.97
iter:  11 07:36:05  -112.237653  -2.69  -2.05
iter:  12 07:36:50  -112.170433c -3.01  -2.14
iter:  13 07:37:36  -112.426079c -3.21  -2.21
iter:  14 07:38:20  -112.258503c -3.25  -2.22
iter:  15 07:39:06  -112.118012  -3.25  -2.32
iter:  16 07:39:57  -111.999909c -3.47  -2.42
iter:  17 07:40:44  -111.941734c -3.84  -2.64
iter:  18 07:41:29  -111.922935c -3.85  -2.80
iter:  19 07:42:23  -111.932223c -4.05  -3.00
iter:  20 07:43:08  -111.924820c -4.38  -2.99
iter:  21 07:43:55  -111.917565c -4.96  -3.02
iter:  22 07:44:41  -111.916726c -4.74  -3.27
iter:  23 07:45:27  -111.916176c -5.10  -3.40
iter:  24 07:46:12  -111.916340c -5.68  -3.58
iter:  25 07:47:00  -111.916602c -5.90  -3.67
iter:  26 07:47:49  -111.916633c -5.92  -3.74
iter:  27 07:48:35  -111.916187c -5.69  -3.50
iter:  28 07:49:20  -111.916194c -6.36  -3.94
iter:  29 07:50:06  -111.916179c -6.46  -3.97
iter:  30 07:50:52  -111.916096c -6.48  -4.09c
iter:  31 07:51:35  -111.916056c -6.75  -4.28c
iter:  32 07:52:20  -111.915702c -6.62  -4.41c
iter:  33 07:53:03  -111.915958c -7.14  -3.98
iter:  34 07:53:49  -111.915902c -7.35  -4.54c
iter:  35 07:54:34  -111.915870c -7.73c -4.64c

Converged after 35 iterations.

Dipole moment: (0.609307, 0.230598, 0.033413) |e|*Ang

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

Kinetic:       -183.635133
Potential:      +19.361399
External:        +0.000000
XC:             +56.249526
Entropy (-ST):   -2.175337
Local:           -2.803994
--------------------------
Free energy:   -113.003539
Extrapolated:  -111.915870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39008    1.42021
  0   291     -0.35977    1.28801
  0   292     -0.34510    1.21942
  0   293     -0.30673    1.03121

  1   290     -0.37607    1.36091
  1   291     -0.36467    1.31035
  1   292     -0.32941    1.14362
  1   293     -0.29827    0.98891


Fermi level: -0.30049

No gap

Forces in eV/Ang:
  0 Au    0.22712   -0.07080    0.05351
  1 Pd    0.20412    0.09429    0.39833
  2 Pd   -0.02696    0.21507    0.07540
  3 Pd   -0.15925    0.10308    0.06982
  4 Pd    0.00149    0.08678   -0.31381
  5 Au   -0.19345    0.06669   -0.54598
  6 Pd    0.02787   -0.07672   -0.15325
  7 Pd    0.18724    0.14641   -0.05382
  8 Pd   -0.11331   -0.02219   -0.06004
  9 Pd    0.05994    0.03356   -0.10778
 10 Pd    0.00599    0.03404    0.09480
 11 Pd   -0.24781    0.08234    0.06710
 12 Pd    0.01975   -0.01063   -0.20040
 13 Au   -0.06442    0.22546   -0.03202
 14 Pd    0.09021   -0.10579   -0.12112
 15 Au   -0.04631   -0.31654   -0.16959
 16 Pd   -0.02218   -0.06909    0.09475
 17 Pd    0.16894   -0.14248    0.12541
 18 Pd   -0.02386    0.09645    0.49923
 19 Au    0.02999    0.01490    0.63549
 20 Pd    0.06631    0.04506    0.12347
 21 Pd   -0.00167   -0.22263    0.11486
 22 Pd    0.13331    0.12091   -0.12223
 23 Pd    0.01925   -0.15067   -0.18792
 24 Pd   -0.00124   -0.13464    0.28301
 25 Pd    0.14961   -0.03360    0.15225
 26 Pd   -0.20680   -0.07360    0.03584
 27 Pd   -0.11319   -0.31897   -0.35787
 28 Pd    0.05616   -0.17234   -0.24525
 29 Pd    0.03087    0.01770   -0.29777
 30 Au   -0.12151   -0.14693   -0.01286
 31 Au    0.12461    0.18237   -0.04741
 32 Pd    0.00433   -0.20893   -0.17383
 33 Pd    0.20948    0.26927   -0.05394
 34 Pd    0.03858    0.12368    0.33322
 35 Pd   -0.16756    0.15510    0.44458
 36 Au   -0.01237    0.13026    0.61764
 37 Pd   -0.09081    0.07177   -0.33875
 38 Pd   -0.24594   -0.03406   -0.58969

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.302361   -0.007080   10.074365    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094893    2.207641   10.108847    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584704    4.051562   10.895779    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776643    1.842151   10.895221    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279798    3.672364   11.676084    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.465471    1.472144   11.652867    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.974685    3.289646   12.511365    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.195789    1.113747   12.521308    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678653    2.928731   13.339911    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901145    0.736094   13.335137    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382831    2.567985   14.174621    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562619    0.374603   14.171850    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076456    2.197148   14.964325    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.273207    0.022546   14.981164    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801589    1.821264   15.791479    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.582769    3.998402   15.786632    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482598    1.458566   16.632291    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296543    3.649439   16.635357    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.174679    1.108751   17.491964    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.974897    3.298808   17.505590    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901782    0.737243   18.273614    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689817    2.908686   18.272752    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600731    0.378460   19.068269    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384158    2.549513   19.061699    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869190    4.382960   10.097315    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679107    6.591276   10.084239    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361553    6.220907   10.891823    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.063162    5.830001   11.671677    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.772347    5.478296   12.502165    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487903    5.130931   13.316137    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.164914    4.748099   14.163854    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.676608    6.612873   14.979625    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869747    4.375531   14.966982    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.403180    6.255194   15.798196    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.078340    5.874266   16.656138    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.749974    5.511040   17.486499    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.483579    5.142188   18.323030    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.167984    4.769970   19.046616    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.947304    6.957599   19.021522    ( 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 07:55:44  -119.347422  -1.43
iter:   2 07:56:30  -146.464552  -1.22  -1.79
iter:   3 07:57:18  -115.973181  -1.69  -1.47
iter:   4 07:58:04  -113.317821  -2.28  -1.99
iter:   5 07:58:52  -112.648673  -2.71  -2.18
iter:   6 07:59:37  -112.294335  -3.52  -2.31
iter:   7 08:00:24  -112.210067  -3.20  -2.57
iter:   8 08:01:11  -112.190087c -3.87  -2.72
iter:   9 08:01:58  -112.175851c -3.70  -2.85
iter:  10 08:02:44  -112.176281c -4.34  -3.01
iter:  11 08:03:32  -112.201872c -4.58  -3.07
iter:  12 08:04:19  -112.172097c -4.76  -2.83
iter:  13 08:05:06  -112.171499c -4.44  -3.19
iter:  14 08:05:54  -112.171613c -5.10  -3.38
iter:  15 08:06:40  -112.171097c -5.36  -3.47
iter:  16 08:07:28  -112.170541c -5.15  -3.57
iter:  17 08:08:15  -112.171140c -5.42  -3.71
iter:  18 08:09:02  -112.170706c -5.86  -3.74
iter:  19 08:09:47  -112.170065c -5.86  -3.53
iter:  20 08:10:33  -112.169877c -6.14  -4.10c
iter:  21 08:11:20  -112.169853c -6.75  -4.24c
iter:  22 08:12:06  -112.169827c -7.01  -4.30c
iter:  23 08:12:52  -112.169875c -6.66  -4.33c
iter:  24 08:13:39  -112.170130c -6.96  -4.47c
iter:  25 08:14:28  -112.169914c -7.03  -4.34c
iter:  26 08:15:15  -112.169963c -7.49c -4.57c

Converged after 26 iterations.

Dipole moment: (0.112209, 0.007630, 0.051078) |e|*Ang

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

Kinetic:       -187.676021
Potential:      +22.704210
External:        +0.000000
XC:             +56.684711
Entropy (-ST):   -2.178938
Local:           -2.793395
--------------------------
Free energy:   -113.259432
Extrapolated:  -112.169963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39454    1.41125
  0   291     -0.36756    1.29337
  0   292     -0.34976    1.21005
  0   293     -0.31575    1.04318

  1   290     -0.37528    1.32822
  1   291     -0.36875    1.29879
  1   292     -0.33318    1.12961
  1   293     -0.30026    0.96575


Fermi level: -0.30711

No gap

Forces in eV/Ang:
  0 Au    0.22713   -0.04449    0.04701
  1 Pd    0.09825    0.03708    0.15551
  2 Pd    0.00142    0.05086   -0.03898
  3 Pd   -0.02434    0.02785   -0.00797
  4 Pd   -0.05207   -0.01969   -0.20803
  5 Au   -0.03782   -0.02383   -0.24056
  6 Pd   -0.04029    0.03536    0.06364
  7 Pd   -0.09489    0.00946    0.00322
  8 Pd    0.02029   -0.04412   -0.11559
  9 Pd   -0.01374    0.00902   -0.03294
 10 Pd   -0.05136   -0.03348   -0.13872
 11 Pd    0.04084    0.02924   -0.14225
 12 Pd    0.07583    0.02228    0.06340
 13 Au   -0.03290   -0.07610   -0.03490
 14 Pd   -0.08333    0.03129    0.03640
 15 Au    0.04051    0.16581    0.14122
 16 Pd    0.05703   -0.01463    0.00038
 17 Pd    0.00950    0.00531    0.01325
 18 Pd    0.16050    0.06592    0.11597
 19 Au    0.12942   -0.03702    0.26042
 20 Pd    0.04755   -0.05478    0.08531
 21 Pd    0.03196   -0.02223    0.03378
 22 Pd   -0.05789    0.06780   -0.00871
 23 Pd   -0.02470    0.02086   -0.06020
 24 Pd    0.02566   -0.06173    0.05397
 25 Pd    0.07751   -0.02573    0.02761
 26 Pd   -0.04086    0.02607   -0.04398
 27 Pd   -0.12922   -0.02484   -0.12621
 28 Pd   -0.06717    0.03157    0.02815
 29 Pd   -0.00776   -0.02148   -0.03032
 30 Au    0.03688    0.06132   -0.00716
 31 Au   -0.04385   -0.08779    0.08246
 32 Pd   -0.05192    0.02519    0.03978
 33 Pd   -0.00974   -0.10299    0.08542
 34 Pd    0.07244   -0.07810   -0.15733
 35 Pd    0.10430   -0.03053    0.13843
 36 Au   -0.12230    0.03580    0.16163
 37 Pd   -0.10926    0.04324   -0.09614
 38 Pd   -0.15781    0.00148   -0.14570

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.334527   -0.013962   10.081166    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111148    2.214157   10.136240    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584277    4.062396   10.892788    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.770212    1.847758   10.895813    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273609    3.671930   11.644284    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.456673    1.470771   11.612045    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970487    3.292175   12.515582    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.188589    1.118115   12.520503    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678572    2.922968   13.324770    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900828    0.737914   13.328817    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376826    2.564737   14.160140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562021    0.379918   14.156334    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085956    2.199576   14.967471    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.267851    0.018437   14.976285    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793626    1.822664   15.793151    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.586586    4.011217   15.799758    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488923    1.455290   16.634431    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301413    3.646923   16.639713    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193333    1.118761   17.516862    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.991027    3.294714   17.550763    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908931    0.731692   18.286539    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693599    2.901107   18.279328    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596761    0.389235   19.064524    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381631    2.548675   19.050349    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872228    4.372606   10.110023    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691679    6.587458   10.090905    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.352096    6.222395   10.887360    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.045217    5.819980   11.648681    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.765562    5.478259   12.500105    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487658    5.128755   13.305929    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.166635    4.752178   14.162715    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.674123    6.606414   14.988431    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.863639    4.373922   14.967892    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.406649    6.248840   15.807211    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.087850    5.867668   16.644704    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.758733    5.510821   17.512873    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.468690    5.149347   18.356004    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.152918    4.776724   19.027636    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.923006    6.957023   18.991070    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:16:26  -114.425588  -1.97
iter:   2 08:17:14  -122.836465  -1.77  -2.05
iter:   3 08:18:01  -114.068621  -2.13  -1.75
iter:   4 08:18:47  -112.436296  -2.88  -2.14
iter:   5 08:19:33  -112.294633  -3.36  -2.63
iter:   6 08:20:18  -112.265978c -4.02  -2.80
iter:   7 08:21:05  -112.260873c -4.47  -3.01
iter:   8 08:21:50  -112.255264c -4.27  -3.10
iter:   9 08:22:36  -112.258155c -4.83  -3.28
iter:  10 08:23:21  -112.254013c -5.23  -3.26
iter:  11 08:24:08  -112.254978c -5.45  -3.40
iter:  12 08:24:54  -112.253432c -5.09  -3.48
iter:  13 08:25:40  -112.253394c -5.64  -3.61
iter:  14 08:26:25  -112.253238c -5.98  -3.71
iter:  15 08:27:10  -112.253102c -5.86  -3.83
iter:  16 08:27:55  -112.253118c -6.10  -4.07c
iter:  17 08:28:39  -112.252986c -6.63  -4.17c
iter:  18 08:29:24  -112.253243c -6.72  -4.22c
iter:  19 08:30:08  -112.252980c -7.09  -4.14c
iter:  20 08:30:52  -112.253007c -7.09  -4.30c
iter:  21 08:31:36  -112.252989c -7.14  -4.40c
iter:  22 08:32:21  -112.253022c -7.27  -4.55c
iter:  23 08:33:05  -112.253047c -7.47c -4.77c

Converged after 23 iterations.

Dipole moment: (-0.123503, 0.367738, 0.003527) |e|*Ang

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

Kinetic:       -189.179553
Potential:      +23.863100
External:        +0.000000
XC:             +56.944606
Entropy (-ST):   -2.170830
Local:           -2.795785
--------------------------
Free energy:   -113.338462
Extrapolated:  -112.253047

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40306    1.41208
  0   291     -0.37507    1.28965
  0   292     -0.36026    1.22044
  0   293     -0.32692    1.05739

  1   290     -0.38226    1.32222
  1   291     -0.37192    1.27516
  1   292     -0.33842    1.11446
  1   293     -0.30504    0.94810


Fermi level: -0.31543

No gap

Forces in eV/Ang:
  0 Au    0.17297   -0.03245    0.00444
  1 Pd    0.03439   -0.00727    0.01538
  2 Pd   -0.00218   -0.01762   -0.06128
  3 Pd    0.03533   -0.01067   -0.03547
  4 Pd   -0.05631   -0.02517   -0.08338
  5 Au    0.02262   -0.03698   -0.15935
  6 Pd   -0.05269    0.05897    0.13659
  7 Pd   -0.11346   -0.01582    0.06481
  8 Pd    0.04281    0.02002    0.01330
  9 Pd   -0.05441   -0.00794    0.06007
 10 Pd   -0.02631    0.01438   -0.08915
 11 Pd    0.03353    0.00541   -0.07493
 12 Pd   -0.01832   -0.01342    0.10514
 13 Au    0.03540    0.00911   -0.02451
 14 Pd    0.00695    0.02397    0.03495
 15 Au    0.02192    0.02457    0.05060
 16 Pd    0.03297    0.00300   -0.09064
 17 Pd    0.00984   -0.00141   -0.05905
 18 Pd    0.13197    0.02238   -0.05480
 19 Au    0.06519    0.02340    0.11574
 20 Pd    0.03997   -0.05073    0.05904
 21 Pd    0.04567    0.01987    0.02003
 22 Pd   -0.08105   -0.01258   -0.00423
 23 Pd   -0.02787    0.07470   -0.00171
 24 Pd    0.03519   -0.00549   -0.01385
 25 Pd    0.02992   -0.00859   -0.00587
 26 Pd    0.01871    0.04233   -0.06562
 27 Pd   -0.08386    0.03523   -0.05125
 28 Pd   -0.06028    0.06116    0.07695
 29 Pd   -0.00479   -0.00750    0.05721
 30 Au   -0.05915   -0.00224   -0.07019
 31 Au   -0.05106   -0.03861    0.03933
 32 Pd    0.03117    0.00516    0.09452
 33 Pd   -0.01779   -0.06506    0.02971
 34 Pd    0.06753   -0.08560   -0.15984
 35 Pd    0.05414   -0.04378    0.06084
 36 Au   -0.06650    0.00597    0.09644
 37 Pd   -0.09056    0.04443   -0.03059
 38 Pd   -0.10546   -0.00374    0.01072

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.384254   -0.024228   10.086239    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.128793    2.217831   10.159644    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583192    4.068634   10.882165    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.770212    1.850566   10.891282    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260909    3.668991   11.608576    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.452691    1.464964   11.554519    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959873    3.302151   12.538344    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168995    1.120238   12.530288    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683808    2.923202   13.318573    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892404    0.738056   13.334095    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369475    2.566269   14.139475    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562902    0.384972   14.137101    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087788    2.198246   14.983409    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.270149    0.022202   14.969085    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792625    1.825513   15.797740    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.591364    4.015808   15.811723    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497277    1.452926   16.621601    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308626    3.642804   16.633983    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.224736    1.129291   17.528824    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.010684    3.297034   17.604551    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920540    0.721077   18.305315    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703288    2.896701   18.288123    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583328    0.394563   19.059697    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375951    2.558348   19.041030    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879754    4.364111   10.119089    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705747    6.583492   10.095973    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.346871    6.229052   10.874535    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019906    5.815241   11.621983    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752905    5.485583   12.507812    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487286    5.126732   13.305286    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.155009    4.751045   14.149813    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.666424    6.600001   14.998621    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866121    4.370142   14.981405    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.409168    6.239534   15.815722    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.104848    5.851990   16.617765    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.769220    5.506049   17.544483    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.449739    5.156287   18.400189    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.128270    4.789011   19.006813    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.888405    6.955464   18.967118    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:34:13  -113.408952  -1.90
iter:   2 08:34:58  -114.455173  -2.16  -2.17
iter:   3 08:35:43  -114.636879  -2.44  -2.10
iter:   4 08:36:28  -112.363877  -3.12  -2.07
iter:   5 08:37:13  -112.335760  -3.66  -2.83
iter:   6 08:37:57  -112.331252c -4.16  -2.91
iter:   7 08:38:43  -112.322904c -4.36  -2.99
iter:   8 08:39:28  -112.322283c -4.35  -3.09
iter:   9 08:40:13  -112.318019c -4.80  -3.19
iter:  10 08:40:58  -112.317096c -5.00  -3.32
iter:  11 08:41:43  -112.316380c -5.00  -3.51
iter:  12 08:42:27  -112.316537c -5.53  -3.64
iter:  13 08:43:12  -112.316316c -5.85  -3.75
iter:  14 08:43:58  -112.316267c -5.81  -3.81
iter:  15 08:44:43  -112.316474c -6.00  -3.82
iter:  16 08:45:28  -112.316195c -6.47  -3.96
iter:  17 08:46:14  -112.316216c -6.58  -4.05c
iter:  18 08:46:59  -112.316069c -6.56  -4.08c
iter:  19 08:47:45  -112.316080c -7.00  -4.17c
iter:  20 08:48:32  -112.316094c -7.04  -4.23c
iter:  21 08:49:18  -112.316002c -7.05  -4.26c
iter:  22 08:50:05  -112.316140c -7.02  -4.22c
iter:  23 08:50:50  -112.316111c -7.38  -4.41c
iter:  24 08:51:39  -112.316154c -7.06  -4.46c
iter:  25 08:52:26  -112.316117c -7.57c -4.61c

Converged after 25 iterations.

Dipole moment: (0.109047, 0.491563, -0.016505) |e|*Ang

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

Kinetic:       -191.982160
Potential:      +26.104550
External:        +0.000000
XC:             +57.423697
Entropy (-ST):   -2.153790
Local:           -2.785309
--------------------------
Free energy:   -113.393012
Extrapolated:  -112.316117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41716    1.41152
  0   291     -0.38821    1.28462
  0   292     -0.37715    1.23304
  0   293     -0.34414    1.07223

  1   290     -0.39596    1.31981
  1   291     -0.38131    1.25261
  1   292     -0.34856    1.09414
  1   293     -0.31463    0.92495


Fermi level: -0.32967

No gap

Forces in eV/Ang:
  0 Au    0.06274   -0.01487   -0.05057
  1 Pd   -0.00338   -0.01781   -0.03971
  2 Pd   -0.01761   -0.03482   -0.01652
  3 Pd    0.02940   -0.01078    0.01819
  4 Pd   -0.03365   -0.01941    0.00252
  5 Au    0.05383   -0.02067   -0.04924
  6 Pd   -0.00424    0.01176    0.05908
  7 Pd   -0.03705    0.00917    0.02009
  8 Pd    0.01555    0.02621    0.00574
  9 Pd   -0.03864    0.01145    0.05621
 10 Pd   -0.02275    0.01105   -0.05417
 11 Pd    0.01449   -0.01444   -0.03381
 12 Pd   -0.02468    0.02414    0.09118
 13 Au   -0.02408   -0.02814    0.00275
 14 Pd    0.02311   -0.03396    0.05327
 15 Au    0.02921   -0.01518    0.03072
 16 Pd    0.02613   -0.02319   -0.04705
 17 Pd   -0.00451    0.00551   -0.04787
 18 Pd   -0.01020   -0.03044   -0.06159
 19 Au   -0.01159    0.03943    0.00002
 20 Pd    0.00286   -0.00580   -0.00163
 21 Pd    0.04004    0.02135    0.00623
 22 Pd   -0.01883   -0.04485   -0.03709
 23 Pd    0.00589    0.02035    0.00584
 24 Pd    0.02144    0.00720   -0.00661
 25 Pd    0.02610    0.01750    0.01241
 26 Pd    0.01590    0.02184   -0.02925
 27 Pd    0.00250    0.03781    0.01416
 28 Pd   -0.01463    0.01136    0.03625
 29 Pd   -0.04888    0.04327    0.02618
 30 Au   -0.00745    0.01952   -0.06617
 31 Au    0.03391   -0.01567    0.04868
 32 Pd    0.01750   -0.00723    0.08183
 33 Pd   -0.02143   -0.01506   -0.00860
 34 Pd    0.02808   -0.01299   -0.07162
 35 Pd   -0.01727    0.00513   -0.00079
 36 Au   -0.02154   -0.02133    0.00460
 37 Pd   -0.02726    0.03115    0.01306
 38 Pd   -0.02773    0.01059    0.05126

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.403882   -0.028628   10.081589    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.133515    2.217208   10.162591    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580680    4.067144   10.878450    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772619    1.850623   10.893231    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254113    3.666348   11.598926    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.457217    1.461579   11.533414    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957410    3.305112   12.549042    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161258    1.122697   12.533931    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686139    2.925755   13.316354    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886493    0.739852   13.340803    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364844    2.567582   14.128232    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.563998    0.384782   14.128412    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086176    2.201371   14.996914    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.266568    0.019383   14.967711    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794694    1.821471   15.804931    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.596049    4.015133   15.818379    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502465    1.449043   16.614424    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310211    3.642158   16.628076    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230114    1.128482   17.527407    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.014090    3.301872   17.619743    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923633    0.718303   18.309748    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710167    2.897131   18.291326    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578988    0.391376   19.053488    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375641    2.561698   19.038451    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883892    4.362112   10.122003    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.713053    6.584560   10.099560    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.346314    6.232697   10.868599    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014071    5.817093   11.616024    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748611    5.487500   12.512440    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.481135    5.131690   13.306292    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.152263    4.753391   14.139468    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.669700    6.596894   15.007140    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867933    4.367840   14.993194    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407911    6.236384   15.816786    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.112086    5.847714   16.604568    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.769079    5.506485   17.553513    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.442465    5.155875   18.413035    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.119203    4.795736   19.002103    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.876242    6.956401   18.964568    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:53:37  -112.491368  -2.74
iter:   2 08:54:24  -115.416365  -2.68  -2.58
iter:   3 08:55:11  -112.400971  -3.03  -2.01
iter:   4 08:55:59  -112.336133  -3.84  -2.82
iter:   5 08:56:46  -112.334705c -4.49  -3.28
iter:   6 08:57:33  -112.333309c -5.04  -3.27
iter:   7 08:58:20  -112.331503c -4.99  -3.43
iter:   8 08:59:07  -112.331297c -5.43  -3.61
iter:   9 08:59:47  -112.331269c -5.68  -3.75
iter:  10 09:00:32  -112.330618c -5.78  -3.86
iter:  11 09:01:19  -112.330928c -6.21  -3.97
iter:  12 09:02:05  -112.330723c -6.46  -4.05c
iter:  13 09:02:51  -112.330623c -6.53  -4.21c
iter:  14 09:03:38  -112.330703c -6.85  -4.36c
iter:  15 09:04:24  -112.330631c -7.09  -4.41c
iter:  16 09:05:15  -112.330670c -7.33  -4.55c
iter:  17 09:06:01  -112.330605c -7.55c -4.60c

Converged after 17 iterations.

Dipole moment: (0.019688, 0.730987, -0.045523) |e|*Ang

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

Kinetic:       -192.643690
Potential:      +26.608479
External:        +0.000000
XC:             +57.553964
Entropy (-ST):   -2.146908
Local:           -2.775903
--------------------------
Free energy:   -113.404059
Extrapolated:  -112.330605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42013    1.40816
  0   291     -0.39274    1.28804
  0   292     -0.38075    1.23221
  0   293     -0.34820    1.07362

  1   290     -0.39990    1.32054
  1   291     -0.38379    1.24652
  1   292     -0.35183    1.09165
  1   293     -0.31602    0.91310


Fermi level: -0.33345

No gap

Forces in eV/Ang:
  0 Au    0.02459   -0.01326   -0.03907
  1 Pd   -0.00558   -0.01033   -0.01188
  2 Pd   -0.00225   -0.01766    0.00444
  3 Pd    0.01728   -0.00599    0.03674
  4 Pd   -0.00982    0.00999    0.01842
  5 Au    0.03584   -0.01707   -0.02458
  6 Pd    0.00557   -0.01073    0.00864
  7 Pd    0.00707    0.00418   -0.00013
  8 Pd   -0.00069    0.00662    0.02598
  9 Pd   -0.02151    0.02535    0.04208
 10 Pd   -0.00714    0.01504   -0.01548
 11 Pd   -0.01360    0.00619   -0.02333
 12 Pd   -0.02367   -0.00064    0.04062
 13 Au    0.03122   -0.00051   -0.01385
 14 Pd    0.03099   -0.00531    0.02948
 15 Au    0.00703   -0.03537    0.00750
 16 Pd    0.00452   -0.00392   -0.01505
 17 Pd   -0.00313    0.01624   -0.01682
 18 Pd   -0.03328   -0.02102   -0.02950
 19 Au   -0.02033    0.00810   -0.00746
 20 Pd   -0.01388    0.02274    0.00019
 21 Pd    0.00295    0.00209   -0.00207
 22 Pd    0.00336   -0.02771   -0.04847
 23 Pd    0.01707   -0.00549   -0.01194
 24 Pd    0.00538    0.01394    0.01399
 25 Pd    0.00631    0.01707    0.03036
 26 Pd    0.01321    0.00122    0.00157
 27 Pd    0.03277    0.01920   -0.00609
 28 Pd   -0.00958    0.00559    0.02264
 29 Pd   -0.02209    0.02583    0.00071
 30 Au   -0.02770   -0.00765   -0.03089
 31 Au   -0.01499   -0.00538    0.02354
 32 Pd    0.03216   -0.01889    0.04015
 33 Pd    0.01518   -0.01476   -0.01533
 34 Pd   -0.01460   -0.00111    0.01428
 35 Pd   -0.01897    0.01211   -0.00617
 36 Au   -0.00868   -0.01077   -0.02174
 37 Pd   -0.00270    0.01439   -0.00438
 38 Pd   -0.00194    0.01011    0.02264

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.415367   -0.032242   10.075089    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.135093    2.215912   10.163286    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579581    4.064726   10.877633    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775512    1.850074   10.898929    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250206    3.666806   11.596674    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.463231    1.457984   11.521197    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957105    3.304788   12.554030    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159165    1.124193   12.535061    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686879    2.927122   13.318358    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881562    0.744034   13.348464    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362002    2.569851   14.121517    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562636    0.385861   14.121357    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082968    2.202417   15.007200    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.269531    0.017968   14.965053    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799063    1.819667   15.811509    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.598785    4.011117   15.822520    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505152    1.447139   16.610117    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310436    3.644186   16.624045    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.228425    1.125872   17.524011    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.013359    3.304233   17.625842    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923077    0.720195   18.311906    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712981    2.897266   18.292367    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577703    0.387111   19.044657    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377736    2.562077   19.035410    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886139    4.362879   10.125433    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.716902    6.587052   10.105208    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.347559    6.234176   10.866628    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.015732    5.819991   11.612125    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745426    5.489048   12.517149    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.476095    5.136675   13.306322    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.147747    4.753451   14.131855    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.668336    6.594579   15.013704    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872592    4.364572   15.002707    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.409672    6.232667   15.815624    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.112906    5.845659   16.601361    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.767127    5.508143   17.556802    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.438009    5.154597   18.415625    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.115076    4.800225   18.999082    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.870789    6.958094   18.965479    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:07:11  -112.344180  -3.09
iter:   2 09:07:56  -112.405503  -3.95  -3.24
iter:   3 09:08:42  -112.340161c -4.36  -2.80
iter:   4 09:09:28  -112.338238c -4.96  -3.30
iter:   5 09:10:15  -112.337670c -5.20  -3.52
iter:   6 09:11:01  -112.337635c -5.31  -3.59
iter:   7 09:11:47  -112.337499c -5.59  -3.78
iter:   8 09:12:33  -112.337800c -5.91  -3.91
iter:   9 09:13:19  -112.337377c -6.04  -3.97
iter:  10 09:14:06  -112.337584c -6.25  -3.90
iter:  11 09:14:53  -112.337400c -6.50  -4.15c
iter:  12 09:15:40  -112.337374c -6.80  -4.31c
iter:  13 09:16:27  -112.337262c -6.95  -4.41c
iter:  14 09:17:15  -112.337265c -7.16  -4.58c
iter:  15 09:18:01  -112.337283c -7.38  -4.70c
iter:  16 09:18:48  -112.337242c -7.65c -4.75c

Converged after 16 iterations.

Dipole moment: (0.166776, 0.913751, -0.066583) |e|*Ang

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

Kinetic:       -192.676889
Potential:      +26.634132
External:        +0.000000
XC:             +57.558171
Entropy (-ST):   -2.143572
Local:           -2.780870
--------------------------
Free energy:   -113.409028
Extrapolated:  -112.337242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42043    1.40479
  0   291     -0.39451    1.29112
  0   292     -0.38166    1.23128
  0   293     -0.34940    1.07412

  1   290     -0.40139    1.32228
  1   291     -0.38448    1.24456
  1   292     -0.35317    1.09284
  1   293     -0.31529    0.90399


Fermi level: -0.33455

No gap

Forces in eV/Ang:
  0 Au    0.00709   -0.01010   -0.02916
  1 Pd    0.00323    0.00365    0.00464
  2 Pd    0.00119   -0.00083    0.01702
  3 Pd    0.00421    0.00179    0.03163
  4 Pd    0.01091    0.01527    0.01146
  5 Au    0.01768   -0.00499   -0.00806
  6 Pd    0.00021   -0.00427    0.00157
  7 Pd    0.01643    0.00908   -0.01333
  8 Pd    0.00026    0.00154    0.01595
  9 Pd   -0.00735    0.01346    0.03345
 10 Pd   -0.00087   -0.00534   -0.00063
 11 Pd    0.00234    0.01003   -0.00788
 12 Pd   -0.00146    0.00763    0.00139
 13 Au   -0.00890   -0.00147   -0.00546
 14 Pd    0.00197   -0.01766    0.00931
 15 Au    0.00478   -0.01084   -0.01111
 16 Pd    0.01013   -0.00701   -0.01808
 17 Pd   -0.00220    0.00583    0.00339
 18 Pd   -0.03318   -0.00367   -0.00253
 19 Au   -0.02163   -0.00888   -0.00644
 20 Pd   -0.01424    0.01191    0.00205
 21 Pd   -0.01166   -0.00559    0.00673
 22 Pd    0.00256   -0.00478   -0.03045
 23 Pd    0.01233   -0.00598   -0.01527
 24 Pd    0.00197   -0.00087    0.01678
 25 Pd    0.00360    0.00680    0.03610
 26 Pd    0.00494   -0.00404    0.01237
 27 Pd    0.02534    0.00172   -0.00646
 28 Pd    0.00763   -0.01068    0.00777
 29 Pd   -0.01905    0.01391   -0.00440
 30 Au    0.01487   -0.00032   -0.00488
 31 Au    0.00657    0.00112    0.01151
 32 Pd   -0.01106   -0.01656    0.00527
 33 Pd   -0.00219   -0.00147   -0.02577
 34 Pd   -0.00913    0.00063    0.00514
 35 Pd   -0.01544    0.00692    0.00373
 36 Au    0.00078    0.00195   -0.02424
 37 Pd   -0.00207    0.00075   -0.00014
 38 Pd    0.00864    0.00938    0.00868

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.061    19.061   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.349    93.349   1.4% ||
Hamiltonian:                                13.163     0.087   0.0% |
 Atomic:                                     2.459     1.444   0.0% |
  XC Correction:                             1.016     1.016   0.0% |
 Calculate atomic Hamiltonians:              6.594     6.594   0.1% |
 Communicate:                                0.048     0.048   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 3.920     3.920   0.1% |
LCAO initialization:                        65.437     0.401   0.0% |
 LCAO eigensolver:                           4.791     0.002   0.0% |
  Calculate projections:                     0.021     0.021   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.282     0.282   0.0% |
  Orbital Layouts:                           0.324     0.324   0.0% |
  Potential matrix:                          4.092     4.092   0.1% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                              59.051    59.051   0.9% |
 Set positions (LCAO WFS):                   1.194     0.292   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.601     0.601   0.0% |
  ST tci:                                    0.231     0.231   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.402     0.402   0.0% |
Redistribute:                                0.091     0.091   0.0% |
SCF-cycle:                                6520.541   323.618   4.8% |-|
 Davidson:                                5341.492  1016.115  15.1% |-----|
  Apply H:                                 586.244   573.063   8.5% |--|
   HMM T:                                   13.181    13.181   0.2% |
  Subspace diag:                           941.314     0.042   0.0% |
   calc_h_matrix:                          708.253   130.622   1.9% ||
    Apply H:                               577.630   563.914   8.4% |--|
     HMM T:                                 13.716    13.716   0.2% |
   diagonalize:                             21.039    21.039   0.3% |
   rotate_psi:                             211.981   211.981   3.1% ||
  calc. matrices:                         1970.263   813.796  12.1% |----|
   Apply H:                               1156.468  1129.688  16.8% |------|
    HMM T:                                  26.780    26.780   0.4% |
  diagonalize:                             454.868   454.868   6.7% |--|
  rotate_psi:                              372.687   372.687   5.5% |-|
 Density:                                  527.362     0.008   0.0% |
  Atomic density matrices:                   1.618     1.618   0.0% |
  Mix:                                     208.861   208.861   3.1% ||
  Multipole moments:                         0.110     0.110   0.0% |
  Pseudo density:                          316.766   316.758   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              308.086     1.938   0.0% |
  Atomic:                                   51.052    27.703   0.4% |
   XC Correction:                           23.349    23.349   0.3% |
  Calculate atomic Hamiltonians:           162.394   162.394   2.4% ||
  Communicate:                               1.271     1.271   0.0% |
  Poisson:                                   1.137     1.137   0.0% |
  XC 3D grid:                               90.294    90.294   1.3% ||
 Orthonormalize:                            19.983     0.003   0.0% |
  calc_s_matrix:                             2.650     2.650   0.0% |
  inverse-cholesky:                          0.385     0.385   0.0% |
  projections:                              11.729    11.729   0.2% |
  rotate_psi_s:                              5.215     5.215   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      32.078    32.078   0.5% |
-------------------------------------------------------------------
Total:                                              6744.122 100.0%

Memory usage: 920.73 MiB
Date: Mon Mar 27 09:19:04 2023
