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

User:   lacmarco@node431.cluster
Date:   Mon Mar 27 05:42:23 2023
Arch:   x86_64
Pid:    38085
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: -8007837.612181

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 173.32 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 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: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Au      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Au             Pd          
              Au      Pd    PPd                
        Pd             Pd             Pd       
                APd    Pd       Au             
           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 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 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 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 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 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 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:44:40  -146.950411
iter:   2 05:45:37  -138.501630  -1.29  -1.20
iter:   3 05:46:32  -149.062053  -1.45  -1.26
iter:   4 05:47:29  -132.237217  -1.43  -1.22
iter:   5 05:48:25  -124.175161  -0.66  -1.32
iter:   6 05:49:21  -118.903687  -1.57  -1.64
iter:   7 05:50:17  -115.277390  -2.02  -1.78
iter:   8 05:51:13  -114.169787  -1.87  -1.84
iter:   9 05:52:09  -114.347056  -2.44  -1.97
iter:  10 05:53:05  -113.294933  -2.63  -2.00
iter:  11 05:54:01  -113.329360  -3.06  -2.15
iter:  12 05:54:57  -113.103891c -3.02  -2.19
iter:  13 05:55:53  -112.892013  -3.08  -2.26
iter:  14 05:56:49  -113.120860c -3.10  -2.41
iter:  15 05:57:44  -112.792420  -3.35  -2.37
iter:  16 05:58:41  -112.771946  -4.00  -2.70
iter:  17 05:59:37  -112.783486c -3.79  -2.82
iter:  18 06:00:34  -112.763045c -4.33  -2.87
iter:  19 06:01:30  -112.753489c -4.46  -2.95
iter:  20 06:02:26  -112.752237c -4.69  -3.14
iter:  21 06:03:22  -112.751672c -4.90  -3.14
iter:  22 06:04:19  -112.748535c -4.85  -3.28
iter:  23 06:05:15  -112.749218c -5.15  -3.46
iter:  24 06:06:11  -112.748891c -5.71  -3.55
iter:  25 06:07:08  -112.749141c -6.25  -3.65
iter:  26 06:08:04  -112.748627c -6.05  -3.65
iter:  27 06:09:01  -112.749034c -5.91  -3.70
iter:  28 06:09:58  -112.748553c -5.85  -3.79
iter:  29 06:10:54  -112.748526c -6.43  -4.10c
iter:  30 06:11:49  -112.748372c -6.76  -4.22c
iter:  31 06:12:47  -112.748310c -6.61  -4.33c
iter:  32 06:13:43  -112.748353c -7.28  -4.47c
iter:  33 06:14:41  -112.748275c -7.61c -4.52c

Converged after 33 iterations.

Dipole moment: (1.083101, -0.421010, 0.122956) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -188.104654
Potential:      +17.783489
External:        +0.000000
XC:             +61.705325
Entropy (-ST):   -2.249464
Local:           -3.007704
--------------------------
Free energy:   -113.873007
Extrapolated:  -112.748275

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.45101    1.48506
  0   293     -0.42417    1.37598
  0   294     -0.40388    1.28575
  0   295     -0.36372    1.09287

  1   292     -0.41977    1.35695
  1   293     -0.38459    1.19493
  1   294     -0.37067    1.12716
  1   295     -0.34437    0.99639


Fermi level: -0.34510

No gap

Forces in eV/Ang:
  0 Au    0.03958    0.15222    0.12413
  1 Pd    0.06089    0.01437    0.35665
  2 Au    0.34574   -0.08169   -0.35768
  3 Pd   -0.06624   -0.16374    0.12645
  4 Pd    0.12283    0.01197   -0.29779
  5 Pd   -0.08082   -0.06430   -0.43574
  6 Pd   -0.13771   -0.06162    0.12473
  7 Pd    0.18163    0.15945   -0.14444
  8 Pd   -0.25790    0.06200    0.13150
  9 Pd   -0.12584    0.04282    0.01676
 10 Au    0.09790    0.40599    0.00184
 11 Au   -0.36534   -0.16327   -0.07203
 12 Pd    0.27023    0.05042    0.02188
 13 Au    0.30446   -0.26298    0.14456
 14 Pd   -0.16174    0.09519    0.12937
 15 Pd   -0.15599    0.14761    0.06297
 16 Pd   -0.16361    0.01522    0.20113
 17 Pd    0.18898    0.16905    0.06147
 18 Pd    0.29058    0.02617    0.30710
 19 Pd    0.05795    0.02472    0.18011
 20 Pd    0.06703   -0.04373   -0.07524
 21 Pd   -0.19482   -0.02433   -0.14825
 22 Pd   -0.04960   -0.11919   -0.12873
 23 Au    0.07737    0.08609    0.26492
 24 Au   -0.20983   -0.23318   -0.27796
 25 Pd    0.19594    0.18428    0.07824
 26 Pd   -0.06661    0.07734   -0.07897
 27 Pd   -0.25640   -0.22641   -0.27142
 28 Pd    0.05170    0.10396    0.27148
 29 Pd   -0.05785    0.09766    0.13427
 30 Pd    0.09383   -0.13113    0.08118
 31 Pd    0.14144   -0.00101    0.02259
 32 Pd    0.05263   -0.16071   -0.00950
 33 Pd   -0.11320   -0.04285    0.15288
 34 Pd    0.04994   -0.10661    0.24342
 35 Pd    0.04035   -0.01648    0.21128
 36 Pd   -0.05363    0.05258   -0.15153
 37 Pd   -0.00826    0.10186   -0.43198
 38 Pd   -0.20279   -0.17796   -0.57244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.283607    0.015222   10.081427    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080570    2.199649   10.104679    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.621974    4.021887   10.852471    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785944    1.815470   10.900884    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291932    3.664884   11.677685    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476735    1.459045   11.663890    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958127    3.291156   12.539162    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.195228    1.115051   12.512246    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.664193    2.937149   13.359065    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882567    0.737019   13.347591    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.392023    2.605180   14.165325    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.550866    0.350041   14.157937    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.101504    2.203254   14.986553    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.310095   -0.026298   14.998822    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776393    1.841362   15.816527    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571801    4.044817   15.809888    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.468455    1.466997   16.642929    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298547    3.680591   16.628963    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206123    1.101723   17.472751    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977693    3.299790   17.460052    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901855    0.728364   18.253742    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670502    2.928516   18.246441    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582440    0.354450   19.067618    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.389970    2.573189   19.106984    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.848331    4.373106   10.041218    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683740    6.613064   10.076838    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.375572    6.236002   10.880342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.048842    5.839257   11.680322    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.771900    5.505926   12.553838    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479031    5.138928   13.359342    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186448    4.749680   14.173259    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.678291    6.594535   14.986624    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874577    4.380353   14.983415    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.370912    6.223982   15.818879    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.079476    5.851238   16.647157    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.770765    5.493882   17.463169    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479454    5.134419   18.246113    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.176239    4.772978   19.037293    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.951619    6.943209   19.023248    ( 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 06:16:07  -122.679058  -1.49
iter:   2 06:17:06  -175.035559  -1.00  -1.73
iter:   3 06:18:04  -118.748272  -1.63  -1.33
iter:   4 06:19:07  -113.604645  -2.09  -1.92
iter:   5 06:20:05  -113.124680  -2.74  -2.32
iter:   6 06:21:03  -113.036444  -3.08  -2.53
iter:   7 06:22:01  -113.051996c -3.50  -2.64
iter:   8 06:22:58  -113.021966c -3.66  -2.64
iter:   9 06:23:57  -112.967188c -3.99  -2.69
iter:  10 06:24:56  -112.966185c -4.48  -2.97
iter:  11 06:25:54  -112.959391c -4.77  -3.02
iter:  12 06:26:43  -112.957814c -4.71  -3.15
iter:  13 06:27:41  -112.959136c -4.77  -3.30
iter:  14 06:28:39  -112.964366c -5.01  -3.36
iter:  15 06:29:35  -112.958865c -5.19  -3.26
iter:  16 06:30:32  -112.957915c -5.28  -3.45
iter:  17 06:31:29  -112.957094c -5.46  -3.76
iter:  18 06:32:26  -112.957107c -5.85  -3.77
iter:  19 06:33:23  -112.957032c -6.36  -3.93
iter:  20 06:34:20  -112.956974c -6.13  -4.01c
iter:  21 06:35:17  -112.956915c -6.47  -4.17c
iter:  22 06:36:14  -112.956937c -6.95  -4.30c
iter:  23 06:37:10  -112.956872c -6.99  -4.33c
iter:  24 06:38:07  -112.956991c -7.23  -4.46c
iter:  25 06:39:04  -112.956900c -7.13  -4.51c
iter:  26 06:40:01  -112.956960c -7.52c -4.61c

Converged after 26 iterations.

Dipole moment: (0.015572, 0.789201, -0.019002) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -193.625574
Potential:      +22.643928
External:        +0.000000
XC:             +62.153238
Entropy (-ST):   -2.242578
Local:           -3.007263
--------------------------
Free energy:   -114.078248
Extrapolated:  -112.956960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.45936    1.48082
  0   293     -0.43055    1.36269
  0   294     -0.40689    1.25587
  0   295     -0.37391    1.09650

  1   292     -0.43267    1.37186
  1   293     -0.39208    1.18546
  1   294     -0.37905    1.12188
  1   295     -0.34888    0.97165


Fermi level: -0.35455

No gap

Forces in eV/Ang:
  0 Au    0.09784    0.04116    0.06049
  1 Pd    0.04430    0.00097    0.13703
  2 Au    0.01114   -0.01616   -0.15809
  3 Pd    0.03069    0.02719    0.08461
  4 Pd   -0.01794    0.02076   -0.17592
  5 Pd   -0.04912    0.00585   -0.08794
  6 Pd    0.00478    0.10324    0.03341
  7 Pd   -0.11380    0.00052    0.12570
  8 Pd    0.00977    0.01093   -0.03519
  9 Pd   -0.07652    0.01469    0.05441
 10 Au   -0.06087   -0.16176    0.00048
 11 Au    0.15972    0.09502    0.02655
 12 Pd    0.00151   -0.05547    0.09786
 13 Au   -0.12634    0.13552    0.02301
 14 Pd   -0.01011    0.00325    0.05566
 15 Pd   -0.05106    0.00799    0.04220
 16 Pd    0.06040    0.00581   -0.04949
 17 Pd    0.03646   -0.07864    0.02628
 18 Pd    0.12546    0.09005    0.09452
 19 Pd    0.04689    0.01088    0.15408
 20 Pd    0.03408   -0.01990    0.01476
 21 Pd   -0.03929   -0.00838   -0.00720
 22 Pd   -0.07198    0.02452   -0.04837
 23 Au   -0.01010    0.08395    0.10485
 24 Au    0.04010   -0.04068   -0.03670
 25 Pd    0.02504   -0.07825    0.06737
 26 Pd   -0.04868    0.01306   -0.07775
 27 Pd   -0.08267   -0.03667   -0.08728
 28 Pd    0.02943   -0.07497   -0.12368
 29 Pd   -0.06728   -0.03415   -0.04149
 30 Pd    0.08328    0.09292    0.03234
 31 Pd    0.06396    0.01912    0.09764
 32 Pd    0.01307   -0.04104    0.10600
 33 Pd    0.02910   -0.01597    0.00147
 34 Pd    0.09432    0.00148   -0.13101
 35 Pd    0.03926   -0.01928    0.11951
 36 Pd   -0.07236   -0.04486   -0.03238
 37 Pd   -0.05271    0.01512   -0.16146
 38 Pd   -0.13103   -0.09512   -0.28632

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.295611    0.023288   10.091066    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086961    2.200079   10.128192    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.630933    4.018233   10.826541    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787959    1.814918   10.913316    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.292625    3.667511   11.651060    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469353    1.458280   11.644198    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955606    3.301522   12.545735    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186332    1.118658   12.523323    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.659566    2.939771   13.357991    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.871069    0.739642   13.354150    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.387281    2.595823   14.165420    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.560895    0.357211   14.159352    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.107688    2.198070   14.998165    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.302506   -0.016743   15.004654    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771646    1.843850   15.825733    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562525    4.049009   15.816086    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.471681    1.467996   16.641778    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306897    3.675412   16.633318    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226850    1.112542   17.490329    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984313    3.301577   17.481575    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907220    0.725129   18.253746    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.661700    2.927022   18.242324    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573154    0.354585   19.059256    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.390543    2.584649   19.124797    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.848221    4.363294   10.030862    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690946    6.608268   10.086238    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368557    6.239207   10.869746    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033739    5.830051   11.664361    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.776396    5.499716   12.545817    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.470095    5.137218   13.357613    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198004    4.757327   14.178742    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.688709    6.596686   14.998226    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877233    4.372112   14.995254    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371702    6.221213   15.822448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.091310    5.849035   16.637680    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.776126    5.491324   17.481455    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470035    5.130490   18.239061    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.170062    4.776964   19.009327    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.932211    6.928437   18.977963    ( 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 06:41:26  -115.181294  -2.10
iter:   2 06:42:23  -137.277585  -1.58  -2.04
iter:   3 06:43:19  -114.799455  -2.12  -1.57
iter:   4 06:44:15  -113.085641  -2.62  -2.18
iter:   5 06:45:12  -113.039150  -3.46  -2.79
iter:   6 06:46:09  -113.036176c -4.02  -2.95
iter:   7 06:47:07  -113.028004c -4.38  -2.99
iter:   8 06:48:05  -113.032213c -4.51  -3.17
iter:   9 06:49:03  -113.022081c -4.76  -3.10
iter:  10 06:50:00  -113.021643c -5.25  -3.44
iter:  11 06:50:57  -113.021569c -5.20  -3.53
iter:  12 06:51:55  -113.021427c -5.44  -3.55
iter:  13 06:52:52  -113.021316c -5.77  -3.73
iter:  14 06:53:49  -113.021151c -6.02  -3.74
iter:  15 06:54:48  -113.021058c -5.98  -3.90
iter:  16 06:55:46  -113.020865c -6.42  -4.05c
iter:  17 06:56:43  -113.020959c -6.48  -4.02c
iter:  18 06:57:41  -113.020854c -6.76  -4.09c
iter:  19 06:58:39  -113.020853c -6.75  -4.19c
iter:  20 06:59:37  -113.020807c -7.17  -4.28c
iter:  21 07:00:35  -113.020835c -7.08  -4.31c
iter:  22 07:01:33  -113.020892c -6.94  -4.40c
iter:  23 07:02:32  -113.020843c -7.59c -4.61c

Converged after 23 iterations.

Dipole moment: (-0.905976, 0.645388, -0.003807) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -193.923626
Potential:      +22.821668
External:        +0.000000
XC:             +62.196357
Entropy (-ST):   -2.229567
Local:           -3.000458
--------------------------
Free energy:   -114.135626
Extrapolated:  -113.020843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.46559    1.47637
  0   293     -0.43510    1.35034
  0   294     -0.41273    1.24862
  0   295     -0.38124    1.09621

  1   292     -0.44144    1.37781
  1   293     -0.40082    1.19202
  1   294     -0.38372    1.10849
  1   295     -0.35052    0.94299


Fermi level: -0.36194

No gap

Forces in eV/Ang:
  0 Au    0.09912   -0.00232    0.03057
  1 Pd    0.05243   -0.01890    0.06047
  2 Au   -0.03206   -0.02366   -0.08702
  3 Pd    0.01104    0.04912    0.04837
  4 Pd   -0.06947    0.00390   -0.02108
  5 Pd   -0.01840    0.02428   -0.01502
  6 Pd   -0.00252    0.07307    0.04587
  7 Pd   -0.08756   -0.02169    0.12186
  8 Pd    0.04589    0.00257   -0.04124
  9 Pd    0.00805   -0.00035    0.06432
 10 Au    0.00070    0.04896   -0.05145
 11 Au   -0.00819    0.00991   -0.04079
 12 Pd   -0.05861   -0.00320    0.06151
 13 Au    0.06105    0.01516   -0.00995
 14 Pd    0.05555   -0.04059   -0.01044
 15 Pd    0.03723   -0.04264   -0.02437
 16 Pd    0.06725    0.03726    0.04056
 17 Pd   -0.02771   -0.08811   -0.05937
 18 Pd    0.03594    0.06568    0.01236
 19 Pd    0.02503    0.02195    0.10325
 20 Pd    0.02117   -0.01513    0.06498
 21 Pd    0.04834   -0.02260    0.05532
 22 Pd   -0.03877    0.05450   -0.04089
 23 Au   -0.05594    0.01924    0.02074
 24 Au    0.05876    0.01131   -0.00170
 25 Pd   -0.03117   -0.06090    0.03992
 26 Pd   -0.02121    0.00970    0.00787
 27 Pd   -0.00381    0.01114   -0.02699
 28 Pd   -0.05423   -0.02718   -0.04336
 29 Pd    0.04462   -0.03321   -0.06047
 30 Pd   -0.05169   -0.01034   -0.02850
 31 Pd   -0.06247   -0.03052    0.01923
 32 Pd    0.01364    0.06521    0.03344
 33 Pd    0.06740   -0.03658   -0.07118
 34 Pd    0.03844    0.00401   -0.20586
 35 Pd    0.01828   -0.00019    0.05197
 36 Pd   -0.03061   -0.04599    0.00882
 37 Pd   -0.06624    0.00907   -0.03352
 38 Pd   -0.08851   -0.01747   -0.07832

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.314572    0.027813   10.100476    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097387    2.197816   10.149734    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.633614    4.012688   10.800347    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789684    1.819835   10.926353    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284599    3.669262   11.634147    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462966    1.460661   11.629716    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952891    3.315273   12.555950    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172362    1.118731   12.543246    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.661431    2.941816   13.353159    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.866133    0.741105   13.365851    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.386315    2.602438   14.158453    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.560517    0.360025   14.153692    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.104859    2.195933   15.011656    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.310549   -0.013158   15.007125    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775694    1.840260   15.829411    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562222    4.046356   15.815966    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480663    1.473649   16.648746    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308425    3.662811   16.627629    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.243243    1.126311   17.502335    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991066    3.305562   17.506441    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913007    0.721286   18.261905    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662744    2.923077   18.246735    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563482    0.360949   19.048930    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383882    2.592916   19.137644    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.854200    4.358492   10.023626    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691586    6.599690   10.096388    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.362076    6.242616   10.865612    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024426    5.825544   11.651378    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.771375    5.494382   12.539107    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.471878    5.132895   13.349907    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196700    4.757882   14.177930    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.685908    6.593413   15.005948    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880714    4.376019   15.004709    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380160    6.214646   15.815685    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102012    5.847641   16.607902    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781262    5.490065   17.498254    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.461382    5.123058   18.235856    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.158341    4.780848   18.988875    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.910031    6.918143   18.942770    ( 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 07:03:59  -113.710303  -2.21
iter:   2 07:04:58  -123.417065  -2.06  -2.29
iter:   3 07:05:55  -113.476410  -2.51  -1.75
iter:   4 07:06:54  -113.074088  -3.16  -2.44
iter:   5 07:07:52  -113.072370  -3.83  -3.03
iter:   6 07:08:49  -113.063683c -4.49  -3.03
iter:   7 07:09:45  -113.062314c -4.55  -3.20
iter:   8 07:10:42  -113.061127c -4.70  -3.33
iter:   9 07:11:38  -113.062403c -5.18  -3.50
iter:  10 07:12:34  -113.060241c -5.33  -3.50
iter:  11 07:13:30  -113.059788c -5.46  -3.67
iter:  12 07:14:25  -113.060004c -5.67  -3.78
iter:  13 07:15:21  -113.059594c -6.08  -3.92
iter:  14 07:16:17  -113.059572c -6.21  -3.96
iter:  15 07:17:13  -113.059444c -6.31  -4.14c
iter:  16 07:18:08  -113.059572c -6.75  -4.18c
iter:  17 07:19:03  -113.059535c -6.85  -4.20c
iter:  18 07:19:59  -113.059587c -6.83  -4.29c
iter:  19 07:20:54  -113.059638c -7.24  -4.41c
iter:  20 07:21:50  -113.059561c -7.30  -4.48c
iter:  21 07:22:45  -113.059579c -7.36  -4.47c
iter:  22 07:23:41  -113.059540c -7.61c -4.74c

Converged after 22 iterations.

Dipole moment: (-0.745231, 0.702605, -0.014760) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -194.099941
Potential:      +22.941203
External:        +0.000000
XC:             +62.190783
Entropy (-ST):   -2.216543
Local:           -2.983313
--------------------------
Free energy:   -114.167811
Extrapolated:  -113.059540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.47331    1.47560
  0   293     -0.44156    1.34394
  0   294     -0.42072    1.24898
  0   295     -0.39018    1.10130

  1   292     -0.44950    1.37842
  1   293     -0.40997    1.19794
  1   294     -0.38942    1.09750
  1   295     -0.35588    0.93027


Fermi level: -0.36985

No gap

Forces in eV/Ang:
  0 Au    0.05483   -0.00813    0.00799
  1 Pd    0.04279   -0.01336    0.04382
  2 Au   -0.03186   -0.00499   -0.03634
  3 Pd   -0.02893    0.01611    0.02301
  4 Pd   -0.03719   -0.01871    0.01228
  5 Pd    0.02343   -0.00277    0.02074
  6 Pd   -0.01879   -0.00921    0.03829
  7 Pd   -0.00810    0.00518    0.03895
  8 Pd    0.02735    0.01383   -0.00306
  9 Pd   -0.00913    0.00808    0.03445
 10 Au   -0.02662   -0.00589   -0.02797
 11 Au    0.03716    0.01415   -0.01860
 12 Pd    0.00924    0.04813    0.03988
 13 Au   -0.01158    0.01722   -0.04854
 14 Pd    0.03163   -0.02182    0.00102
 15 Pd    0.03340   -0.03878   -0.03581
 16 Pd    0.05463   -0.00351   -0.02315
 17 Pd   -0.02128   -0.01971   -0.02255
 18 Pd   -0.00886    0.02388   -0.00013
 19 Pd    0.02776    0.02764    0.03333
 20 Pd    0.00803   -0.01478    0.03681
 21 Pd    0.03218   -0.00387    0.05674
 22 Pd   -0.01374    0.00021   -0.03169
 23 Au   -0.03267   -0.00853   -0.00170
 24 Au    0.02768    0.01209    0.01223
 25 Pd   -0.01644    0.00259    0.03613
 26 Pd   -0.01113    0.00094    0.01211
 27 Pd    0.01121    0.03306    0.01036
 28 Pd   -0.01941   -0.01056   -0.00501
 29 Pd   -0.00346    0.01525   -0.06592
 30 Pd   -0.03022    0.00382   -0.07171
 31 Pd   -0.00568   -0.03959    0.01358
 32 Pd    0.02544   -0.00988    0.00646
 33 Pd    0.02175   -0.01607   -0.04702
 34 Pd   -0.03250   -0.02455   -0.08730
 35 Pd   -0.00166   -0.00175    0.00366
 36 Pd    0.01475   -0.00672    0.00385
 37 Pd   -0.05920    0.01779   -0.01753
 38 Pd   -0.05291    0.02178    0.03050

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.329306    0.029455   10.105875    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107392    2.195390   10.166152    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.632128    4.009697   10.783390    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786083    1.822875   10.935261    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277579    3.667463   11.626796    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463310    1.460615   11.624668    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948681    3.318902   12.565492    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166798    1.120483   12.555255    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.664386    2.944894   13.351684    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.861572    0.743140   13.374897    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.381980    2.603599   14.152558    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.565760    0.363190   14.149413    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.107082    2.201692   15.022635    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.311184   -0.009370   15.002135    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780171    1.836795   15.832187    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565182    4.041132   15.811841    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490795    1.474899   16.647914    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307522    3.656409   16.623603    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.250158    1.135005   17.508926    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997932    3.310912   17.521445    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916668    0.717556   18.269157    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665835    2.921158   18.255010    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557487    0.362365   19.040052    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.377716    2.595752   19.144135    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.859083    4.356843   10.021102    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691001    6.597678   10.105811    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.357573    6.244366   10.864567    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020645    5.827062   11.646296    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767967    5.490951   12.536413    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.470546    5.133971   13.338616    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.193829    4.759119   14.168475    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.686128    6.587144   15.011584    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885816    4.374108   15.009737    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385327    6.210039   15.808085    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102041    5.843123   16.586812    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783272    5.489085   17.506487    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.459694    5.119711   18.234104    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.145846    4.785309   18.975678    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.893182    6.915898   18.929628    ( 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 07:25:01  -113.107818  -2.58
iter:   2 07:25:56  -113.104516  -3.45  -2.89
iter:   3 07:26:51  -113.216349c -3.74  -2.95
iter:   4 07:27:47  -113.076458c -4.13  -2.58
iter:   5 07:28:42  -113.075741c -4.62  -3.28
iter:   6 07:29:37  -113.075203c -4.86  -3.38
iter:   7 07:30:31  -113.075027c -4.98  -3.47
iter:   8 07:31:27  -113.075040c -5.31  -3.62
iter:   9 07:32:24  -113.075068c -5.60  -3.74
iter:  10 07:33:23  -113.074390c -5.57  -3.58
iter:  11 07:34:20  -113.073966c -5.87  -3.91
iter:  12 07:35:18  -113.073876c -6.24  -4.09c
iter:  13 07:36:15  -113.073910c -6.36  -4.21c
iter:  14 07:37:13  -113.073909c -6.56  -4.37c
iter:  15 07:38:12  -113.074078c -6.87  -4.43c
iter:  16 07:39:09  -113.073936c -7.14  -4.40c
iter:  17 07:40:07  -113.074000c -7.40  -4.42c
iter:  18 07:41:05  -113.074022c -7.44c -4.59c

Converged after 18 iterations.

Dipole moment: (-0.670482, 0.545099, 0.000913) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -193.604988
Potential:      +22.505417
External:        +0.000000
XC:             +62.100795
Entropy (-ST):   -2.209401
Local:           -2.970546
--------------------------
Free energy:   -114.178722
Extrapolated:  -113.074022

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.47760    1.47637
  0   293     -0.44466    1.33955
  0   294     -0.42549    1.25217
  0   295     -0.39513    1.10554

  1   292     -0.45295    1.37569
  1   293     -0.41506    1.20271
  1   294     -0.39221    1.09109
  1   295     -0.36000    0.93039


Fermi level: -0.37394

No gap

Forces in eV/Ang:
  0 Au    0.01595   -0.00562   -0.00241
  1 Pd    0.00935    0.00065    0.01039
  2 Au   -0.01645   -0.01285   -0.00320
  3 Pd    0.00093   -0.00477    0.01892
  4 Pd   -0.00728   -0.01038    0.01375
  5 Pd    0.01473   -0.00845    0.00742
  6 Pd   -0.00446   -0.01402    0.00877
  7 Pd    0.02779    0.01071   -0.00805
  8 Pd    0.00045    0.00010   -0.00983
  9 Pd    0.00655    0.00950    0.02366
 10 Au    0.01087    0.02092   -0.00931
 11 Au   -0.01211    0.00367   -0.01582
 12 Pd    0.00393    0.02501    0.02933
 13 Au    0.02986   -0.00817   -0.00940
 14 Pd    0.02141   -0.01399    0.03188
 15 Pd    0.02467   -0.01546    0.00509
 16 Pd    0.01432   -0.01232   -0.00547
 17 Pd   -0.01196    0.01272   -0.01475
 18 Pd   -0.02346   -0.02196   -0.01126
 19 Pd    0.01355    0.01501    0.00082
 20 Pd   -0.00816   -0.00077   -0.00025
 21 Pd    0.02233    0.00256    0.01534
 22 Pd    0.00136   -0.00856   -0.03274
 23 Au   -0.01999   -0.01483   -0.02108
 24 Au   -0.00181    0.01488    0.02547
 25 Pd    0.00110    0.01649    0.02345
 26 Pd    0.00522    0.00321    0.01295
 27 Pd    0.02310    0.00536    0.00041
 28 Pd   -0.01420    0.00014    0.01544
 29 Pd   -0.00441    0.02325   -0.03901
 30 Pd   -0.02604   -0.01290   -0.05316
 31 Pd   -0.01460   -0.00868    0.01066
 32 Pd    0.00645    0.00187   -0.00560
 33 Pd   -0.01317   -0.00531   -0.02579
 34 Pd   -0.01886   -0.01708    0.00985
 35 Pd   -0.01651    0.00632   -0.01979
 36 Pd    0.00712    0.00242   -0.01770
 37 Pd   -0.02860    0.01034   -0.00076
 38 Pd   -0.01893    0.01464    0.03354

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.334512    0.029211   10.106849    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110589    2.195016   10.171000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.629719    4.007505   10.779179    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785777    1.823108   10.939629    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275205    3.665986   11.626325    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464920    1.459660   11.624371    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947473    3.318508   12.568440    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168416    1.122013   12.557294    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.665184    2.945484   13.349911    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.861221    0.744728   13.379774    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382182    2.605389   14.150308    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.566206    0.364799   14.146835    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.107770    2.205448   15.028781    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.314233   -0.008836   15.000155    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783677    1.834388   15.836830    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568570    4.038237   15.811913    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494827    1.473682   16.646797    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305976    3.656225   16.621118    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.249106    1.134406   17.509107    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001071    3.313776   17.525094    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916496    0.716694   18.270603    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669055    2.921068   18.258448    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556174    0.361822   19.034200    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.374010    2.594878   19.143178    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.860107    4.358272   10.023701    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691046    6.598762   10.110741    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.357155    6.245120   10.865593    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022468    5.827895   11.645051    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.765688    5.489875   12.536987    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.469487    5.136743   13.331471    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190469    4.758299   14.160385    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.684576    6.585039   15.014436    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.887574    4.373935   15.010563    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384916    6.208456   15.803425    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100278    5.840289   16.583213    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781820    5.489590   17.506140    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.459856    5.119089   18.231518    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.139758    4.787417   18.972515    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.887139    6.916832   18.930004    ( 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 07:42:30  -113.092000  -3.34
iter:   2 07:43:27  -113.399236  -3.66  -3.06
iter:   3 07:44:24  -113.079657  -3.96  -2.45
iter:   4 07:45:23  -113.077909  -5.01  -3.36
iter:   5 07:46:19  -113.077756c -5.43  -3.60
iter:   6 07:47:18  -113.077737c -5.62  -3.66
iter:   7 07:48:14  -113.077787c -5.67  -3.84
iter:   8 07:49:13  -113.078025c -6.05  -4.00c
iter:   9 07:50:11  -113.077564c -6.22  -4.02c
iter:  10 07:51:08  -113.077645c -6.51  -4.13c
iter:  11 07:52:05  -113.077522c -6.77  -4.30c
iter:  12 07:53:05  -113.077497c -6.97  -4.49c
iter:  13 07:54:02  -113.077510c -7.20  -4.59c
iter:  14 07:55:00  -113.077534c -7.43c -4.75c

Converged after 14 iterations.

Dipole moment: (-0.513431, 0.477567, 0.008199) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -192.849339
Potential:      +21.854452
External:        +0.000000
XC:             +61.996021
Entropy (-ST):   -2.208819
Local:           -2.974258
--------------------------
Free energy:   -114.181943
Extrapolated:  -113.077534

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.47820    1.47822
  0   293     -0.44482    1.33974
  0   294     -0.42634    1.25557
  0   295     -0.39527    1.10565

  1   292     -0.45285    1.37475
  1   293     -0.41508    1.20224
  1   294     -0.39178    1.08837
  1   295     -0.36047    0.93215


Fermi level: -0.37406

No gap

Forces in eV/Ang:
  0 Au    0.00106   -0.00245   -0.00498
  1 Pd    0.00630    0.01204   -0.00018
  2 Au    0.00083   -0.00539    0.00471
  3 Pd    0.00416   -0.00220    0.01225
  4 Pd   -0.00463   -0.00015   -0.00164
  5 Pd    0.01254   -0.00174    0.00174
  6 Pd    0.00416   -0.00826    0.00884
  7 Pd    0.01971    0.00880    0.00258
  8 Pd    0.00175    0.00748    0.00923
  9 Pd   -0.00174    0.01011    0.02962
 10 Au    0.00552    0.00858   -0.00234
 11 Au   -0.00043    0.00573    0.00022
 12 Pd    0.01156    0.01142    0.01632
 13 Au    0.00319   -0.00987    0.00278
 14 Pd    0.00716    0.00093    0.01574
 15 Pd    0.00396   -0.00709   -0.01066
 16 Pd    0.00704   -0.01491   -0.01945
 17 Pd    0.00254    0.00835   -0.00845
 18 Pd   -0.01750   -0.01049    0.00121
 19 Pd   -0.00247    0.00026   -0.00116
 20 Pd   -0.01260    0.00396   -0.00386
 21 Pd    0.00381    0.00523    0.00230
 22 Pd   -0.00180   -0.00839   -0.02591
 23 Au    0.00052   -0.00851   -0.01649
 24 Au   -0.00827   -0.00015    0.01898
 25 Pd    0.01406    0.00510    0.02464
 26 Pd    0.00117   -0.00868    0.00401
 27 Pd    0.00914   -0.00077    0.00029
 28 Pd    0.00444   -0.00033    0.01607
 29 Pd   -0.01725    0.00494   -0.01505
 30 Pd   -0.00201    0.00860   -0.01986
 31 Pd    0.00426   -0.00408    0.00130
 32 Pd    0.00181   -0.01015   -0.00498
 33 Pd   -0.01200   -0.00391   -0.02742
 34 Pd   -0.00830   -0.01094    0.00164
 35 Pd   -0.01058    0.00329   -0.01577
 36 Pd   -0.00468    0.00675   -0.01644
 37 Pd   -0.01745   -0.00286    0.00023
 38 Pd   -0.00991    0.01103    0.01237

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.470    18.470   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    101.936   101.936   1.3% ||
Hamiltonian:                                16.256     0.073   0.0% |
 Atomic:                                     4.012     2.676   0.0% |
  XC Correction:                             1.337     1.337   0.0% |
 Calculate atomic Hamiltonians:              7.061     7.061   0.1% |
 Communicate:                                0.108     0.108   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 4.939     4.939   0.1% |
LCAO initialization:                        69.592     0.469   0.0% |
 LCAO eigensolver:                           6.180     0.002   0.0% |
  Calculate projections:                     0.042     0.042   0.0% |
  DenseAtomicCorrection:                     0.042     0.042   0.0% |
  Distribute overlap matrix:                 0.761     0.761   0.0% |
  Orbital Layouts:                           0.313     0.313   0.0% |
  Potential matrix:                          4.987     4.987   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              61.220    61.220   0.8% |
 Set positions (LCAO WFS):                   1.723     0.465   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.774     0.774   0.0% |
  ST tci:                                    0.369     0.369   0.0% |
  mktci:                                     0.112     0.112   0.0% |
PWDescriptor:                                0.516     0.516   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                7726.575   317.436   4.0% |-|
 Davidson:                                6546.454  1423.867  17.9% |------|
  Apply H:                                 519.959   509.266   6.4% |--|
   HMM T:                                   10.692    10.692   0.1% |
  Subspace diag:                          1093.517     0.042   0.0% |
   calc_h_matrix:                          743.063   213.170   2.7% ||
    Apply H:                               529.893   518.295   6.5% |--|
     HMM T:                                 11.599    11.599   0.1% |
   diagonalize:                             19.364    19.364   0.2% |
   rotate_psi:                             331.049   331.049   4.2% |-|
  calc. matrices:                         2378.734  1327.624  16.6% |------|
   Apply H:                               1051.110  1029.498  12.9% |----|
    HMM T:                                  21.612    21.612   0.3% |
  diagonalize:                             461.418   461.418   5.8% |-|
  rotate_psi:                              668.960   668.960   8.4% |--|
 Density:                                  483.070     0.007   0.0% |
  Atomic density matrices:                   1.615     1.615   0.0% |
  Mix:                                     187.202   187.202   2.3% ||
  Multipole moments:                         0.167     0.167   0.0% |
  Pseudo density:                          294.078   294.071   3.7% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              351.873     1.669   0.0% |
  Atomic:                                   78.839    48.708   0.6% |
   XC Correction:                           30.131    30.131   0.4% |
  Calculate atomic Hamiltonians:           159.939   159.939   2.0% ||
  Communicate:                               2.404     2.404   0.0% |
  Poisson:                                   1.367     1.367   0.0% |
  XC 3D grid:                              107.654   107.654   1.3% ||
 Orthonormalize:                            27.742     0.003   0.0% |
  calc_s_matrix:                             4.849     4.849   0.1% |
  inverse-cholesky:                          0.417     0.417   0.0% |
  projections:                              14.942    14.942   0.2% |
  rotate_psi_s:                              7.532     7.532   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      41.152    41.152   0.5% |
-------------------------------------------------------------------
Total:                                              7974.532 100.0%

Memory usage: 923.01 MiB
Date: Mon Mar 27 07:55:17 2023
