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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 05:57:53 2023
Arch:   x86_64
Pid:    73380
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: 176.31 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Au    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 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Au    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 05:59:35  -145.732237
iter:   2 06:00:12  -138.058901  -1.27  -1.20
iter:   3 06:00:48  -138.915601  -1.61  -1.26
iter:   4 06:01:25  -143.716129  -1.25  -1.26
iter:   5 06:02:02  -126.637554  -0.79  -1.26
iter:   6 06:02:38  -122.009229  -1.18  -1.55
iter:   7 06:03:15  -115.707009  -1.80  -1.78
iter:   8 06:03:53  -113.997996  -2.21  -1.83
iter:   9 06:04:30  -113.692890  -2.28  -1.90
iter:  10 06:05:07  -113.501951  -2.44  -1.96
iter:  11 06:05:44  -112.718726  -2.67  -2.00
iter:  12 06:06:23  -112.612085  -3.03  -2.12
iter:  13 06:07:03  -112.564995c -2.84  -2.17
iter:  14 06:07:41  -112.462938c -3.31  -2.29
iter:  15 06:08:20  -112.452669c -3.39  -2.31
iter:  16 06:08:58  -112.530973c -3.41  -2.43
iter:  17 06:09:37  -112.332343c -3.69  -2.40
iter:  18 06:10:15  -112.270789c -3.69  -2.60
iter:  19 06:10:53  -112.258056c -3.65  -2.88
iter:  20 06:11:31  -112.257599c -4.13  -3.03
iter:  21 06:12:11  -112.254500c -4.81  -3.11
iter:  22 06:12:49  -112.255233c -4.80  -3.24
iter:  23 06:13:30  -112.255500c -5.08  -3.23
iter:  24 06:14:10  -112.251070c -5.31  -3.28
iter:  25 06:14:52  -112.251476c -5.80  -3.48
iter:  26 06:15:32  -112.250733c -5.51  -3.49
iter:  27 06:16:15  -112.250660c -5.63  -3.66
iter:  28 06:16:56  -112.250688c -6.36  -3.82
iter:  29 06:17:34  -112.251758c -6.14  -3.87
iter:  30 06:18:17  -112.250377c -6.05  -3.68
iter:  31 06:18:56  -112.250662c -6.50  -4.01c
iter:  32 06:19:38  -112.250560c -6.89  -4.26c
iter:  33 06:20:18  -112.250599c -7.04  -4.32c
iter:  34 06:20:56  -112.250669c -7.15  -4.43c
iter:  35 06:21:38  -112.250727c -7.64c -4.56c

Converged after 35 iterations.

Dipole moment: (-2.623823, -1.105141, 0.131654) |e|*Ang

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

Kinetic:       -188.667304
Potential:      +23.150263
External:        +0.000000
XC:             +57.141179
Entropy (-ST):   -2.175007
Local:           -2.787363
--------------------------
Free energy:   -113.338230
Extrapolated:  -112.250727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.35154    1.39716
  0   291     -0.33514    1.32594
  0   292     -0.31505    1.23345
  0   293     -0.29317    1.12774

  1   290     -0.32639    1.28631
  1   291     -0.30159    1.16889
  1   292     -0.26692    0.99716
  1   293     -0.25670    0.94614


Fermi level: -0.26749

No gap

Forces in eV/Ang:
  0 Pd    0.20732    0.00985    0.44616
  1 Pd    0.00869    0.08369    0.34953
  2 Au    0.22188    0.08311   -0.42300
  3 Au   -0.02666    0.08531   -0.67935
  4 Pd    0.21124    0.10574   -0.13804
  5 Au    0.24595   -0.22255   -0.52538
  6 Pd   -0.29352    0.34012    0.02338
  7 Pd   -0.27307    0.12813    0.04111
  8 Pd    0.10824    0.27371    0.32162
  9 Au   -0.07659   -0.09644    0.30015
 10 Pd    0.12994    0.07643    0.25329
 11 Pd    0.25740   -0.21769    0.20811
 12 Pd   -0.33511    0.07519    0.04105
 13 Pd   -0.04245    0.00900    0.01397
 14 Au    0.02721    0.09824    0.19963
 15 Pd    0.19674    0.06042   -0.12380
 16 Pd    0.26759    0.08718   -0.16585
 17 Pd    0.06837   -0.06397    0.04501
 18 Pd    0.07376    0.24740    0.15116
 19 Pd   -0.16478   -0.05681    0.29569
 20 Pd   -0.05739    0.05298    0.07174
 21 Pd    0.05209   -0.00298    0.04812
 22 Au   -0.07687    0.09895    0.40634
 23 Pd    0.13004    0.11661   -0.27955
 24 Pd   -0.27703    0.05939    0.15189
 25 Au   -0.18530   -0.16077   -0.66927
 26 Pd    0.23758   -0.23623   -0.02756
 27 Pd   -0.10173   -0.21914   -0.12056
 28 Pd   -0.35746   -0.10918    0.34265
 29 Pd    0.19859   -0.08869    0.27099
 30 Pd    0.01377    0.04151    0.04776
 31 Pd   -0.11949   -0.10852   -0.03769
 32 Pd   -0.14444    0.08935   -0.27034
 33 Pd    0.01496   -0.24659   -0.13346
 34 Pd    0.05794   -0.10777   -0.07237
 35 Au    0.03971    0.04494    0.61496
 36 Pd    0.08206   -0.20219   -0.03462
 37 Pd   -0.10790   -0.10232   -0.42104
 38 Pd   -0.21326   -0.01509   -0.45858

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300381    0.000985   10.113630    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075350    2.206581   10.103967    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.609588    4.038366   10.845939    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.789902    1.840374   10.820304    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.300773    3.674261   11.693660    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.509411    1.443220   11.654926    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942546    3.331330   12.529028    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149758    1.111919   12.530800    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700808    2.958320   13.378077    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887492    0.723093   13.375930    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395227    2.572224   14.190470    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613140    0.344600   14.185951    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.040970    2.205731   14.988470    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275404    0.000900   14.985762    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.795288    1.841668   15.823554    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607074    4.036098   15.791210    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511575    1.474193   16.606231    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286486    3.657290   16.627317    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184441    1.123846   17.457157    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.955420    3.291637   17.471610    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889413    0.738035   18.268440    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695192    2.930651   18.266078    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.579713    0.376263   19.121126    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395237    2.576241   19.052536    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.841611    4.402363   10.084203    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.645616    6.578559   10.002087    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.405991    6.204645   10.885483    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.064308    5.839984   11.695408    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.730984    5.484612   12.560955    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.504676    5.120293   13.373014    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178442    4.766944   14.169916    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652198    6.583784   14.980596    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.854870    4.405359   14.957331    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.383729    6.203608   15.790245    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.080275    5.851121   16.615579    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.770702    5.500024   17.503537    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493022    5.108942   18.257804    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.166275    4.752561   19.038388    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.950571    6.959496   19.034634    ( 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 06:22:46  -119.554052  -1.35
iter:   2 06:23:28  -148.877366  -1.23  -1.81
iter:   3 06:24:10  -116.404525  -1.85  -1.45
iter:   4 06:24:52  -113.113111  -2.14  -1.97
iter:   5 06:25:33  -112.925679  -2.95  -2.32
iter:   6 06:26:16  -112.920056c -2.98  -2.36
iter:   7 06:26:58  -112.652012c -3.56  -2.36
iter:   8 06:27:39  -112.585153  -3.48  -2.61
iter:   9 06:28:21  -112.570561c -3.73  -2.78
iter:  10 06:29:04  -112.565773c -4.23  -2.93
iter:  11 06:29:44  -112.564609c -4.72  -3.03
iter:  12 06:30:25  -112.569790c -4.53  -3.08
iter:  13 06:31:08  -112.566931c -4.63  -3.12
iter:  14 06:31:49  -112.562899c -5.14  -3.18
iter:  15 06:32:32  -112.562222c -5.11  -3.44
iter:  16 06:33:12  -112.562254c -5.38  -3.57
iter:  17 06:33:54  -112.561808c -5.50  -3.68
iter:  18 06:34:36  -112.561627c -5.67  -3.73
iter:  19 06:35:18  -112.562104c -6.10  -3.76
iter:  20 06:36:00  -112.561452c -6.31  -3.74
iter:  21 06:36:41  -112.561281c -6.22  -3.90
iter:  22 06:37:24  -112.561072c -6.41  -3.96
iter:  23 06:38:06  -112.561155c -6.78  -4.03c
iter:  24 06:38:49  -112.561227c -6.53  -4.08c
iter:  25 06:39:32  -112.561208c -6.83  -4.23c
iter:  26 06:40:15  -112.561431c -6.63  -4.06c
iter:  27 06:40:56  -112.561313c -6.82  -4.24c
iter:  28 06:41:41  -112.561295c -7.01  -4.48c
iter:  29 06:42:23  -112.561239c -7.52c -4.65c

Converged after 29 iterations.

Dipole moment: (-3.069501, -1.712097, 0.211889) |e|*Ang

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

Kinetic:       -198.119961
Potential:      +31.214885
External:        +0.000000
XC:             +58.227694
Entropy (-ST):   -2.172294
Local:           -2.797709
--------------------------
Free energy:   -113.647386
Extrapolated:  -112.561239

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36583    1.38607
  0   291     -0.34860    1.31044
  0   292     -0.32893    1.21906
  0   293     -0.30990    1.12683

  1   290     -0.33930    1.26784
  1   291     -0.31796    1.16629
  1   292     -0.28416    0.99883
  1   293     -0.27119    0.93407


Fermi level: -0.28440

No gap

Forces in eV/Ang:
  0 Pd    0.12722   -0.03803    0.15570
  1 Pd   -0.00723    0.05391    0.21074
  2 Au    0.04156    0.02101   -0.10002
  3 Au    0.06224   -0.04625   -0.08257
  4 Pd   -0.05193    0.01849   -0.07118
  5 Au   -0.19182    0.09742   -0.18070
  6 Pd    0.00669   -0.11711    0.07095
  7 Pd    0.03167   -0.00840    0.12195
  8 Pd    0.07711   -0.09264   -0.14810
  9 Au    0.01569    0.01912   -0.23147
 10 Pd   -0.01214   -0.00410   -0.09138
 11 Pd    0.07022    0.04759   -0.05347
 12 Pd   -0.02292    0.00595    0.04601
 13 Pd   -0.00231    0.02531    0.03667
 14 Au   -0.03306    0.04810    0.12123
 15 Pd   -0.04705    0.05497    0.10270
 16 Pd    0.03773   -0.05821    0.05157
 17 Pd    0.06331    0.02750   -0.04904
 18 Pd    0.12321    0.01882    0.07584
 19 Pd    0.03685    0.00266    0.13984
 20 Pd    0.02215   -0.03888    0.03231
 21 Pd    0.04636   -0.03095    0.01191
 22 Au   -0.11916    0.08721    0.08672
 23 Pd    0.03541    0.02040   -0.13427
 24 Pd   -0.11511    0.02001    0.11047
 25 Au    0.11553   -0.05649   -0.12982
 26 Pd   -0.04385    0.06429    0.00713
 27 Pd   -0.10674   -0.02726   -0.05501
 28 Pd    0.01595    0.04144   -0.09336
 29 Pd    0.05254   -0.04247   -0.09696
 30 Pd    0.00796    0.00906    0.05294
 31 Pd   -0.10049   -0.03384    0.17897
 32 Pd   -0.06244   -0.02542    0.17813
 33 Pd    0.05117    0.04005    0.12049
 34 Pd    0.04661    0.00976   -0.08358
 35 Au    0.05599   -0.05627    0.24111
 36 Pd    0.02916   -0.04567   -0.06020
 37 Pd   -0.06434   -0.03499   -0.23048
 38 Pd   -0.18764    0.02155   -0.27646

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319299   -0.003192   10.140743    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074697    2.214512   10.135429    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.618940    4.042496   10.825715    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.796520    1.836804   10.796813    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.299140    3.678567   11.682622    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.492383    1.449858   11.623304    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937276    3.324845   12.537679    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147785    1.113590   12.545690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711915    2.953285   13.367641    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887722    0.723310   13.355452    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396503    2.573325   14.185159    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.626524    0.345600   14.184077    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.031433    2.207964   14.994613    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274264    0.004000   14.990272    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792041    1.849229   15.841623    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605706    4.043672   15.800489    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521427    1.469283   16.608755    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295184    3.659140   16.622595    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200148    1.131105   17.469002    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.956273    3.290774   17.493800    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890783    0.734648   18.273637    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701603    2.927025   18.268439    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.564409    0.388342   19.139475    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.401991    2.580991   19.031321    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.822652    4.405890   10.100052    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.655107    6.568744    9.973363    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.405831    6.207186   10.885737    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.049923    5.832335   11.686592    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.725464    5.487138   12.557256    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.514813    5.113577   13.367425    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179641    4.768842   14.176996    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.638167    6.577655   15.000430    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.844707    4.404271   14.972281    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389930    6.203145   15.801374    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.086835    5.850027   16.604464    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.777967    5.494469   17.543959    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.498070    5.099522   18.250159    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.156645    4.746425   19.003180    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.924574    6.961666   18.993358    ( 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 06:43:28  -115.174973  -1.96
iter:   2 06:44:09  -134.399595  -1.50  -1.99
iter:   3 06:44:51  -114.995816  -2.09  -1.59
iter:   4 06:45:34  -112.895184  -2.58  -2.12
iter:   5 06:46:14  -112.696942  -3.22  -2.59
iter:   6 06:46:59  -112.700160c -3.49  -2.80
iter:   7 06:47:40  -112.666482c -4.25  -2.87
iter:   8 06:48:21  -112.656314c -4.31  -2.98
iter:   9 06:49:05  -112.653620c -4.49  -3.16
iter:  10 06:49:48  -112.652776c -5.05  -3.32
iter:  11 06:50:31  -112.652544c -5.11  -3.43
iter:  12 06:51:12  -112.652174c -5.34  -3.55
iter:  13 06:51:54  -112.652435c -5.62  -3.70
iter:  14 06:52:37  -112.652945c -5.93  -3.68
iter:  15 06:53:19  -112.652046c -5.93  -3.77
iter:  16 06:54:01  -112.651805c -5.93  -3.78
iter:  17 06:54:44  -112.651785c -6.26  -4.12c
iter:  18 06:55:27  -112.651737c -6.67  -4.22c
iter:  19 06:56:08  -112.651766c -6.97  -4.24c
iter:  20 06:56:50  -112.651754c -6.80  -4.29c
iter:  21 06:57:32  -112.651641c -7.07  -4.46c
iter:  22 06:58:13  -112.651724c -7.36  -4.31c
iter:  23 06:58:55  -112.651719c -7.61c -4.62c

Converged after 23 iterations.

Dipole moment: (-3.633177, -1.794119, 0.221746) |e|*Ang

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

Kinetic:       -198.708426
Potential:      +31.570626
External:        +0.000000
XC:             +58.341576
Entropy (-ST):   -2.161945
Local:           -2.774522
--------------------------
Free energy:   -113.732692
Extrapolated:  -112.651719

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37933    1.40187
  0   291     -0.35550    1.29746
  0   292     -0.33697    1.21086
  0   293     -0.31679    1.11270

  1   290     -0.34418    1.24503
  1   291     -0.32709    1.16321
  1   292     -0.29266    0.99255
  1   293     -0.27839    0.92134


Fermi level: -0.29415

No gap

Forces in eV/Ang:
  0 Pd    0.05581    0.00103    0.08067
  1 Pd   -0.00599   -0.00108    0.11046
  2 Au   -0.04474    0.02372   -0.06473
  3 Au    0.00739    0.00311   -0.05447
  4 Pd   -0.07211   -0.02133   -0.01679
  5 Au   -0.02761    0.04468   -0.07384
  6 Pd    0.07118   -0.05827    0.12024
  7 Pd   -0.03597   -0.04815    0.06933
  8 Pd   -0.00954   -0.03721   -0.05750
  9 Au    0.03070   -0.00335    0.00084
 10 Pd   -0.05030    0.00056   -0.08204
 11 Pd   -0.03998    0.07277   -0.03323
 12 Pd    0.09044   -0.05273    0.03935
 13 Pd    0.02881   -0.00704    0.00342
 14 Au   -0.02965   -0.05312   -0.09467
 15 Pd   -0.04631   -0.00932   -0.00565
 16 Pd   -0.01043   -0.02812    0.02600
 17 Pd    0.00747   -0.01617   -0.13755
 18 Pd    0.09431   -0.01971    0.01354
 19 Pd    0.07446    0.00986    0.09019
 20 Pd    0.01639   -0.04764    0.06154
 21 Pd    0.03165   -0.02236    0.05026
 22 Au   -0.10180    0.04312    0.02562
 23 Pd   -0.00501   -0.01428   -0.04995
 24 Pd   -0.01412   -0.01695    0.07734
 25 Au    0.12432   -0.03001   -0.04264
 26 Pd   -0.04921    0.06653   -0.02455
 27 Pd   -0.06936    0.04456    0.02870
 28 Pd    0.05604    0.00879   -0.03066
 29 Pd   -0.03542    0.05152   -0.03464
 30 Pd   -0.00619    0.00766   -0.01643
 31 Pd    0.01282    0.00015    0.01928
 32 Pd    0.04866   -0.04958    0.09336
 33 Pd    0.01367    0.08152    0.02832
 34 Pd    0.03304    0.04484   -0.05567
 35 Au    0.01613   -0.04457    0.13414
 36 Pd    0.00984    0.01662   -0.01167
 37 Pd   -0.02833    0.03269   -0.08162
 38 Pd   -0.13911    0.02713   -0.11672

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.337819   -0.004558   10.169140    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.073612    2.218440   10.169026    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.618270    4.048773   10.802770    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.799955    1.836883   10.771176    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.289782    3.678186   11.674063    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484289    1.456794   11.593269    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942814    3.317237   12.560013    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138229    1.108273   12.562780    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716066    2.948737   13.358384    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891681    0.721746   13.351053    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390720    2.574741   14.173308    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.628591    0.354737   14.180621    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.037797    2.201538   15.003613    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277790    0.004230   14.992739    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.786483    1.845105   15.836368    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600285    4.045909   15.801808    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526812    1.464012   16.611840    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300561    3.656608   16.599921    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.221819    1.133794   17.477526    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966234    3.291301   17.519977    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893193    0.726545   18.286070    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709644    2.922095   18.277730    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.541697    0.400938   19.155418    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.405390    2.582007   19.011961    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.809769    4.405340   10.120059    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.675959    6.558349    9.947623    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.400913    6.215743   10.881703    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032317    5.833679   11.686171    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.727807    5.488216   12.555057    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515623    5.117896   13.363027    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179314    4.771263   14.177786    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.633245    6.573999   15.010773    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.846575    4.397196   14.989477    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394663    6.212727   15.808578    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095218    5.855294   16.590611    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.783789    5.485897   17.587859    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.502541    5.096033   18.244938    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147201    4.747889   18.971752    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.890275    6.966553   18.953659    ( 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 07:00:00  -113.475052  -2.07
iter:   2 07:00:41  -122.146324  -1.98  -2.24
iter:   3 07:01:23  -113.392381  -2.46  -1.77
iter:   4 07:02:04  -112.749203  -3.07  -2.35
iter:   5 07:02:48  -112.721519  -3.63  -2.86
iter:   6 07:03:29  -112.711124c -4.28  -2.95
iter:   7 07:04:11  -112.706540c -4.41  -3.09
iter:   8 07:04:53  -112.704808c -4.60  -3.22
iter:   9 07:05:35  -112.704284c -4.95  -3.38
iter:  10 07:06:16  -112.705842c -5.15  -3.47
iter:  11 07:06:59  -112.703460c -5.37  -3.49
iter:  12 07:07:41  -112.703793c -5.46  -3.65
iter:  13 07:08:22  -112.703529c -5.91  -3.69
iter:  14 07:09:04  -112.703404c -5.99  -3.85
iter:  15 07:09:45  -112.703273c -6.00  -3.97
iter:  16 07:10:28  -112.703090c -6.43  -4.14c
iter:  17 07:11:09  -112.703209c -6.80  -4.10c
iter:  18 07:11:51  -112.703152c -6.86  -4.18c
iter:  19 07:12:33  -112.703157c -6.99  -4.24c
iter:  20 07:13:13  -112.703194c -7.08  -4.32c
iter:  21 07:13:56  -112.703210c -7.01  -4.45c
iter:  22 07:14:37  -112.703220c -7.44c -4.51c

Converged after 22 iterations.

Dipole moment: (-4.487324, -1.882652, 0.231282) |e|*Ang

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

Kinetic:       -199.315038
Potential:      +31.998269
External:        +0.000000
XC:             +58.442724
Entropy (-ST):   -2.148472
Local:           -2.754940
--------------------------
Free energy:   -113.777456
Extrapolated:  -112.703220

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39563    1.41670
  0   291     -0.36361    1.27625
  0   292     -0.34883    1.20667
  0   293     -0.32633    1.09689

  1   290     -0.35385    1.23058
  1   291     -0.33779    1.15328
  1   292     -0.30470    0.98903
  1   293     -0.29005    0.91598


Fermi level: -0.30689

No gap

Forces in eV/Ang:
  0 Pd    0.02852   -0.00505   -0.00490
  1 Pd    0.00301   -0.04268    0.03758
  2 Au   -0.04846   -0.01971   -0.00587
  3 Au   -0.01743    0.01042   -0.00623
  4 Pd   -0.03854   -0.00138    0.02756
  5 Au    0.01452    0.02341   -0.00228
  6 Pd    0.02859    0.00318    0.06245
  7 Pd    0.01245   -0.03809    0.02338
  8 Pd   -0.02046    0.02176   -0.05825
  9 Au   -0.01867   -0.01697   -0.02789
 10 Pd   -0.02390    0.00151   -0.03987
 11 Pd   -0.02688    0.04071   -0.02609
 12 Pd    0.04354   -0.02848    0.01198
 13 Pd    0.01634   -0.02132   -0.00150
 14 Au    0.02656   -0.03319    0.00454
 15 Pd   -0.01929   -0.03472   -0.02033
 16 Pd   -0.03060    0.01082   -0.01154
 17 Pd   -0.00982   -0.02131   -0.09354
 18 Pd    0.04149   -0.02030   -0.03138
 19 Pd    0.06610   -0.00068    0.01859
 20 Pd   -0.01062   -0.01308    0.02625
 21 Pd   -0.01029   -0.01170   -0.00663
 22 Au   -0.05542   -0.00717    0.00722
 23 Pd   -0.00745   -0.00357   -0.00508
 24 Pd    0.02432   -0.00264    0.04000
 25 Au    0.05068    0.03773    0.01497
 26 Pd   -0.01700    0.03882   -0.03591
 27 Pd   -0.01819    0.01387    0.07392
 28 Pd    0.03807   -0.00583    0.00046
 29 Pd   -0.04440    0.03500   -0.00640
 30 Pd   -0.00790    0.00255   -0.04683
 31 Pd    0.03780   -0.03699    0.01367
 32 Pd    0.07164   -0.00033    0.04162
 33 Pd   -0.00414    0.02646   -0.01926
 34 Pd    0.00309    0.00669   -0.03740
 35 Au   -0.01188   -0.00531    0.01650
 36 Pd   -0.00031    0.01418   -0.00174
 37 Pd   -0.00952    0.05372    0.00469
 38 Pd   -0.05409    0.02770    0.04521

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346750   -0.005839   10.176650    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.073775    2.214585   10.183063    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.613366    4.047823   10.795503    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.798908    1.838014   10.762615    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283611    3.678604   11.674829    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483550    1.461156   11.583958    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946232    3.316411   12.572454    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137606    1.102983   12.570092    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715470    2.950796   13.348986    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.889790    0.719171   13.345202    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387136    2.575415   14.166269    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.627369    0.361071   14.176936    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.042730    2.197265   15.007279    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280233    0.001881   14.993435    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788721    1.841194   15.838407    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597194    4.042726   15.800157    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525280    1.464220   16.610798    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301189    3.653560   16.583990    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232313    1.132847   17.476375    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976032    3.291099   17.529346    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892247    0.723346   18.292057    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710358    2.919438   18.278674    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.529295    0.403449   19.161534    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.405924    2.582428   19.005521    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.808347    4.405400   10.130264    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.686358    6.560216    9.941227    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.398399    6.221873   10.876451    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.025528    5.834446   11.694410    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.731791    5.487699   12.555028    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.511509    5.122177   13.361442    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178403    4.772246   14.172752    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.635609    6.567843   15.016160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.854694    4.396101   14.998560    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395554    6.217098   15.808161    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097725    5.856656   16.582350    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.784020    5.483376   17.602254    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.503887    5.095929   18.243029    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143287    4.754155   18.962935    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.874847    6.971063   18.948024    ( 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 07:15:41  -112.812806  -2.70
iter:   2 07:16:22  -113.548593  -3.06  -2.73
iter:   3 07:17:05  -112.753271  -3.38  -2.25
iter:   4 07:17:47  -112.728066  -4.31  -2.88
iter:   5 07:18:29  -112.719385c -4.76  -3.13
iter:   6 07:19:11  -112.717343c -4.82  -3.30
iter:   7 07:19:54  -112.716627c -5.03  -3.44
iter:   8 07:20:36  -112.716687c -5.36  -3.58
iter:   9 07:21:18  -112.716574c -5.55  -3.70
iter:  10 07:22:00  -112.716965c -5.80  -3.77
iter:  11 07:22:42  -112.716482c -6.06  -3.83
iter:  12 07:23:25  -112.716638c -6.20  -3.97
iter:  13 07:24:06  -112.716332c -6.44  -4.08c
iter:  14 07:24:49  -112.716267c -6.46  -4.23c
iter:  15 07:25:30  -112.716177c -6.72  -4.39c
iter:  16 07:26:13  -112.716152c -7.14  -4.46c
iter:  17 07:26:53  -112.716231c -7.46c -4.51c

Converged after 17 iterations.

Dipole moment: (-4.879567, -1.907881, 0.231684) |e|*Ang

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

Kinetic:       -198.771471
Potential:      +31.471298
External:        +0.000000
XC:             +58.390799
Entropy (-ST):   -2.143306
Local:           -2.735204
--------------------------
Free energy:   -113.787883
Extrapolated:  -112.716231

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39921    1.42070
  0   291     -0.36519    1.27146
  0   292     -0.35076    1.20345
  0   293     -0.32668    1.08570

  1   290     -0.35588    1.22785
  1   291     -0.33983    1.15049
  1   292     -0.30728    0.98890
  1   293     -0.29258    0.91560


Fermi level: -0.30950

No gap

Forces in eV/Ang:
  0 Pd   -0.00412   -0.01058    0.00443
  1 Pd   -0.00967   -0.00910    0.02708
  2 Au   -0.01355    0.01042    0.00194
  3 Au    0.00045    0.00812    0.00824
  4 Pd   -0.00924    0.00786    0.02508
  5 Au    0.02896   -0.01465    0.00980
  6 Pd   -0.00374    0.01453    0.02402
  7 Pd    0.00016   -0.01113    0.00826
  8 Pd   -0.02835   -0.00295   -0.01408
  9 Au    0.00055    0.00903    0.01786
 10 Pd    0.00212   -0.00803   -0.01640
 11 Pd   -0.02803    0.02030   -0.01470
 12 Pd    0.03323   -0.01138    0.00290
 13 Pd    0.00584   -0.00377    0.00528
 14 Au    0.00025   -0.02949   -0.02267
 15 Pd    0.01032   -0.02246   -0.00241
 16 Pd    0.00094    0.00064   -0.00108
 17 Pd    0.00601   -0.00571   -0.00421
 18 Pd   -0.01538   -0.00871   -0.01383
 19 Pd    0.00286    0.00288    0.00124
 20 Pd   -0.01573   -0.00341    0.01376
 21 Pd   -0.00159   -0.00004   -0.00126
 22 Au   -0.02080   -0.00359   -0.01728
 23 Pd   -0.00062    0.00223   -0.02827
 24 Pd    0.01185    0.01559    0.03377
 25 Au    0.01553    0.00322    0.02327
 26 Pd    0.00545    0.00255   -0.01803
 27 Pd    0.00959    0.01503    0.03485
 28 Pd    0.00740   -0.00058    0.00976
 29 Pd   -0.01168    0.02380   -0.00657
 30 Pd   -0.00234   -0.00100   -0.01437
 31 Pd    0.03997   -0.00291    0.00081
 32 Pd    0.02432   -0.01035    0.01436
 33 Pd    0.00240   -0.00942   -0.01192
 34 Pd   -0.01334   -0.00048    0.00685
 35 Au   -0.02324    0.02241    0.00664
 36 Pd   -0.01088   -0.00719   -0.02113
 37 Pd    0.00133    0.01557   -0.02030
 38 Pd   -0.00554    0.01525    0.03086

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.405    16.404   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     67.275    67.275   1.3% ||
Hamiltonian:                                11.942     0.066   0.0% |
 Atomic:                                     3.562     2.892   0.1% |
  XC Correction:                             0.670     0.670   0.0% |
 Calculate atomic Hamiltonians:              5.045     5.045   0.1% |
 Communicate:                                0.053     0.053   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.044     0.044   0.0% |
 XC 3D grid:                                 3.171     3.171   0.1% |
LCAO initialization:                        56.819     0.383   0.0% |
 LCAO eigensolver:                           4.614     0.001   0.0% |
  Calculate projections:                     0.031     0.031   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.586     0.586   0.0% |
  Orbital Layouts:                           0.287     0.287   0.0% |
  Potential matrix:                          3.660     3.660   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              50.747    50.747   0.9% |
 Set positions (LCAO WFS):                   1.074     0.257   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.524     0.524   0.0% |
  ST tci:                                    0.225     0.225   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.383     0.383   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                5174.839   143.594   2.7% ||
 Davidson:                                4340.545   816.759  15.3% |-----|
  Apply H:                                 478.107   467.061   8.7% |--|
   HMM T:                                   11.046    11.046   0.2% |
  Subspace diag:                           771.374     0.040   0.0% |
   calc_h_matrix:                          582.379   111.528   2.1% ||
    Apply H:                               470.851   459.257   8.6% |--|
     HMM T:                                 11.594    11.594   0.2% |
   diagonalize:                             14.525    14.525   0.3% |
   rotate_psi:                             174.431   174.431   3.3% ||
  calc. matrices:                         1619.282   676.577  12.6% |----|
   Apply H:                                942.705   920.827  17.2% |------|
    HMM T:                                  21.878    21.878   0.4% |
  diagonalize:                             345.478   345.478   6.5% |--|
  rotate_psi:                              309.544   309.544   5.8% |-|
 Density:                                  413.304     0.008   0.0% |
  Atomic density matrices:                   1.321     1.321   0.0% |
  Mix:                                     163.389   163.389   3.1% ||
  Multipole moments:                         0.092     0.092   0.0% |
  Pseudo density:                          248.493   248.486   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              263.922     1.549   0.0% |
  Atomic:                                   52.761    34.919   0.7% |
   XC Correction:                           17.843    17.843   0.3% |
  Calculate atomic Hamiltonians:           129.126   129.126   2.4% ||
  Communicate:                               1.718     1.718   0.0% |
  Poisson:                                   0.934     0.934   0.0% |
  XC 3D grid:                               77.834    77.834   1.5% ||
 Orthonormalize:                            13.475     0.003   0.0% |
  calc_s_matrix:                             1.955     1.955   0.0% |
  inverse-cholesky:                          0.386     0.386   0.0% |
  projections:                               7.849     7.849   0.1% |
  rotate_psi_s:                              3.283     3.283   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      24.368    24.368   0.5% |
-------------------------------------------------------------------
Total:                                              5352.060 100.0%

Memory usage: 924.13 MiB
Date: Mon Mar 27 07:27:05 2023
