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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 03:25:12 2023
Arch:   x86_64
Pid:    4953
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: 173.79 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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Au     Pd             Au          
              Pd      Pd    PPd                
        Pd             Pd             Au       
                APd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 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 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 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 Au     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 03:26:41  -145.428237
iter:   2 03:27:13  -136.384520  -1.29  -1.20
iter:   3 03:27:44  -141.231640  -1.50  -1.26
iter:   4 03:28:18  -141.325905  -1.16  -1.25
iter:   5 03:29:04  -127.858249  -0.67  -1.29
iter:   6 03:29:51  -120.446605  -1.54  -1.64
iter:   7 03:30:37  -114.401237  -1.76  -1.77
iter:   8 03:31:24  -113.272263  -2.30  -1.81
iter:   9 03:32:11  -114.266804  -2.13  -1.89
iter:  10 03:32:57  -112.471583  -2.55  -1.95
iter:  11 03:33:44  -112.223991  -2.86  -2.06
iter:  12 03:34:30  -112.104323  -2.88  -2.15
iter:  13 03:35:16  -112.015929c -2.93  -2.25
iter:  14 03:36:03  -111.994045c -3.28  -2.31
iter:  15 03:36:50  -112.156795c -3.53  -2.41
iter:  16 03:37:37  -111.940306c -3.41  -2.36
iter:  17 03:38:24  -111.897049c -3.57  -2.52
iter:  18 03:39:16  -111.893442c -3.84  -2.78
iter:  19 03:40:01  -111.889310c -4.19  -2.92
iter:  20 03:40:47  -111.887543c -4.62  -3.10
iter:  21 03:41:33  -111.889967c -5.25  -3.22
iter:  22 03:42:18  -111.888034c -5.03  -3.18
iter:  23 03:43:04  -111.885824c -5.03  -3.29
iter:  24 03:43:49  -111.885542c -5.30  -3.38
iter:  25 03:44:35  -111.885155c -5.64  -3.49
iter:  26 03:45:21  -111.885023c -5.66  -3.63
iter:  27 03:46:06  -111.885043c -6.10  -3.94
iter:  28 03:46:52  -111.884965c -6.37  -4.02c
iter:  29 03:47:38  -111.884928c -6.58  -3.97
iter:  30 03:48:23  -111.884837c -6.65  -4.15c
iter:  31 03:49:09  -111.884848c -7.32  -4.24c
iter:  32 03:49:54  -111.884840c -6.67  -4.32c
iter:  33 03:50:39  -111.884839c -7.40  -4.57c
iter:  34 03:51:25  -111.884828c -7.96c -4.71c

Converged after 34 iterations.

Dipole moment: (0.144291, 0.014352, -0.073139) |e|*Ang

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

Kinetic:       -184.294744
Potential:      +19.225704
External:        +0.000000
XC:             +57.064659
Entropy (-ST):   -2.165357
Local:           -2.797769
--------------------------
Free energy:   -112.967507
Extrapolated:  -111.884828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41182    1.41662
  0   291     -0.39852    1.36018
  0   292     -0.34074    1.08799
  0   293     -0.32322    1.00060

  1   290     -0.39329    1.33724
  1   291     -0.37423    1.25021
  1   292     -0.35093    1.13825
  1   293     -0.31064    0.93777


Fermi level: -0.32310

No gap

Forces in eV/Ang:
  0 Pd    0.12568    0.08471    0.54827
  1 Pd    0.08013    0.08827    0.43540
  2 Au    0.39046   -0.24936   -0.71582
  3 Pd   -0.08424   -0.01872   -0.06443
  4 Pd    0.17179    0.03956   -0.32159
  5 Pd    0.05770   -0.26948   -0.41080
  6 Pd   -0.34757   -0.07668   -0.07288
  7 Pd   -0.14439    0.22604   -0.11903
  8 Au   -0.22550   -0.31974    0.21270
  9 Pd    0.08735    0.11735    0.23961
 10 Au    0.32783    0.03117   -0.08995
 11 Pd   -0.08308   -0.40047   -0.04229
 12 Pd    0.12200   -0.03085    0.02718
 13 Pd    0.04512   -0.16715    0.04132
 14 Pd   -0.29164    0.00566    0.10854
 15 Pd   -0.14835    0.35096    0.21167
 16 Au    0.02720    0.05535   -0.02789
 17 Pd    0.22066    0.15494    0.17537
 18 Pd    0.41250    0.13510    0.15660
 19 Pd    0.03591   -0.05448    0.16877
 20 Pd   -0.07511   -0.01092   -0.07738
 21 Pd   -0.16513    0.14232   -0.05849
 22 Au   -0.40911    0.02934    0.52760
 23 Pd    0.13451    0.30305   -0.13088
 24 Pd   -0.29306   -0.14095    0.05727
 25 Au    0.10461    0.17896   -0.64583
 26 Pd    0.21731    0.08078    0.03830
 27 Pd   -0.35102   -0.09033   -0.26471
 28 Au   -0.37531    0.24351    0.33791
 29 Pd    0.34513    0.33459    0.20053
 30 Pd    0.14402    0.14670    0.01624
 31 Pd    0.03569    0.12285    0.10709
 32 Pd   -0.15623    0.00502    0.19442
 33 Pd   -0.21479   -0.18214   -0.19751
 34 Pd    0.16989   -0.42150   -0.15453
 35 Pd    0.14721   -0.05820    0.14808
 36 Pd   -0.04768   -0.14815   -0.10078
 37 Pd   -0.10328   -0.17227   -0.36444
 38 Au    0.11475   -0.06509   -0.08952

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292217    0.008471   10.123841    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082495    2.207039   10.112554    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.626446    4.005119   10.816657    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784143    1.829972   10.881796    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.296828    3.667642   11.675306    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490587    1.438527   11.666385    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937141    3.289650   12.519402    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162626    1.121710   12.514787    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.667434    2.898975   13.367185    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903886    0.744473   13.369876    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.415016    2.567698   14.156145    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579092    0.326322   14.160911    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086682    2.195127   14.987083    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284161   -0.016715   14.988498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763403    1.832410   15.814444    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572565    4.065151   15.824757    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.487536    1.471010   16.620026    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301715    3.679180   16.640353    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218315    1.112616   17.457701    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975489    3.291870   17.458918    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887641    0.731646   18.253528    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673470    2.945182   18.255418    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.546489    0.369303   19.133252    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395684    2.594886   19.067404    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.840008    4.382329   10.074741    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.674607    6.612532   10.004430    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.403963    6.236345   10.892069    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.039379    5.852866   11.680993    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.729199    5.519881   12.560481    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.519330    5.162620   13.365968    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191467    4.777463   14.166764    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667716    6.606921   14.995075    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853691    4.396926   15.003807    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.360754    6.210053   15.783839    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.091470    5.819749   16.607363    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781452    5.489710   17.456849    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480048    5.114346   18.251188    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.166738    4.745565   19.044048    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.983372    6.954496   19.071539    ( 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 03:52:41  -116.593081  -1.36
iter:   2 03:53:13  -135.493174  -1.52  -1.91
iter:   3 03:53:46  -114.122196  -2.00  -1.55
iter:   4 03:54:20  -112.724884  -2.36  -2.07
iter:   5 03:54:53  -112.461603  -2.98  -2.31
iter:   6 03:55:26  -112.466458c -2.93  -2.41
iter:   7 03:56:00  -112.275709c -3.31  -2.41
iter:   8 03:56:33  -112.211889c -3.43  -2.60
iter:   9 03:57:06  -112.204336c -4.08  -2.83
iter:  10 03:57:40  -112.201122c -4.51  -2.91
iter:  11 03:58:13  -112.194612c -4.53  -2.97
iter:  12 03:58:47  -112.195001c -4.51  -3.10
iter:  13 03:59:20  -112.196736c -4.76  -3.22
iter:  14 03:59:54  -112.194252c -5.13  -3.23
iter:  15 04:00:27  -112.194311c -5.24  -3.41
iter:  16 04:01:00  -112.193254c -5.14  -3.46
iter:  17 04:01:34  -112.192997c -5.60  -3.71
iter:  18 04:02:07  -112.192904c -5.98  -3.83
iter:  19 04:02:41  -112.192796c -6.06  -3.87
iter:  20 04:03:14  -112.192749c -6.21  -3.89
iter:  21 04:03:48  -112.192573c -6.58  -3.99
iter:  22 04:04:21  -112.192593c -6.70  -4.18c
iter:  23 04:04:55  -112.192560c -6.86  -4.15c
iter:  24 04:05:28  -112.192565c -6.97  -4.36c
iter:  25 04:06:01  -112.192598c -7.02  -4.45c
iter:  26 04:06:35  -112.192661c -7.28  -4.64c
iter:  27 04:07:08  -112.192616c -7.44c -4.41c

Converged after 27 iterations.

Dipole moment: (-0.583932, 0.590796, -0.127528) |e|*Ang

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

Kinetic:       -193.547935
Potential:      +27.012145
External:        +0.000000
XC:             +58.229988
Entropy (-ST):   -2.168800
Local:           -2.802414
--------------------------
Free energy:   -113.277016
Extrapolated:  -112.192616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42822    1.42469
  0   291     -0.41425    1.36577
  0   292     -0.35738    1.09884
  0   293     -0.34069    1.01572

  1   290     -0.41230    1.35731
  1   291     -0.38616    1.23842
  1   292     -0.36162    1.11980
  1   293     -0.32469    0.93581


Fermi level: -0.33754

No gap

Forces in eV/Ang:
  0 Pd    0.09656    0.01831    0.26431
  1 Pd    0.02789    0.08088    0.12038
  2 Au    0.02691    0.02979   -0.15882
  3 Pd    0.04478    0.04852    0.00713
  4 Pd   -0.07667    0.05518   -0.20772
  5 Pd   -0.08795    0.01646   -0.15977
  6 Pd   -0.04771    0.04232    0.08588
  7 Pd    0.00177   -0.04259    0.04415
  8 Au    0.16389    0.13298   -0.07599
  9 Pd   -0.13214   -0.11294   -0.06914
 10 Au   -0.06749    0.06473   -0.04882
 11 Pd    0.13543    0.04634    0.02204
 12 Pd   -0.01108   -0.01133    0.02863
 13 Pd   -0.07288    0.08799    0.09533
 14 Pd    0.00385    0.01546    0.14985
 15 Pd   -0.04778   -0.00238   -0.05861
 16 Au   -0.00692   -0.07011    0.06517
 17 Pd    0.04998   -0.03475   -0.09453
 18 Pd    0.08649    0.04399    0.11229
 19 Pd    0.07092   -0.02423    0.19039
 20 Pd    0.02936   -0.02722    0.04388
 21 Pd   -0.05912   -0.02255    0.01432
 22 Au   -0.09204    0.06184    0.14521
 23 Pd    0.00659    0.01158   -0.08182
 24 Pd   -0.02089    0.00402    0.14708
 25 Au    0.13042   -0.16814   -0.11829
 26 Pd   -0.07200    0.03110   -0.07437
 27 Pd   -0.13109   -0.06602   -0.14093
 28 Au    0.13016   -0.07800   -0.18500
 29 Pd   -0.12089   -0.15120   -0.14377
 30 Pd    0.08730   -0.01087   -0.02065
 31 Pd   -0.05937    0.01698    0.05979
 32 Pd    0.00181   -0.07297    0.07685
 33 Pd    0.06720    0.05759    0.10662
 34 Pd    0.02324    0.07729    0.03852
 35 Pd    0.03334    0.02533    0.15754
 36 Pd   -0.03378   -0.02947   -0.00906
 37 Pd   -0.01329   -0.02017   -0.15898
 38 Au   -0.06262   -0.02920   -0.18848

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304814    0.011936   10.161934    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086908    2.217291   10.133183    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.636237    4.003915   10.786942    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787467    1.834856   10.881424    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291623    3.674271   11.647300    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482154    1.435535   11.641956    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925873    3.292843   12.527344    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160264    1.121126   12.517428    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.681063    2.907617   13.362777    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891229    0.734408   13.366680    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.413554    2.575205   14.149310    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592179    0.324226   14.162533    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087646    2.193364   14.990640    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277126   -0.010212   14.999473    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.758665    1.834172   15.832466    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564809    4.071096   15.822199    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.487273    1.464453   16.626537    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310985    3.678183   16.633292    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.234899    1.119731   17.472536    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983745    3.288303   17.482362    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889469    0.728528   18.256876    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664199    2.945273   18.255923    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.529369    0.376466   19.158179    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.398768    2.601485   19.056298    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.832585    4.380271   10.091559    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.690471    6.597624    9.980307    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.400065    6.241115   10.884753    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019089    5.844175   11.661171    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.736556    5.515800   12.546569    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512436    5.152283   13.354060    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.203394    4.778887   14.164832    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661966    6.610917   15.003393    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851125    4.389173   15.015501    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.364181    6.213025   15.791808    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096969    5.820608   16.608772    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787636    5.491404   17.476395    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475576    5.108561   18.248434    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.163484    4.740354   19.020524    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.978670    6.950208   19.049702    ( 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 04:07:59  -113.529768  -2.06
iter:   2 04:08:32  -117.726197  -2.00  -2.16
iter:   3 04:09:06  -113.450913  -2.38  -1.89
iter:   4 04:09:40  -112.326239  -3.14  -2.23
iter:   5 04:10:13  -112.299541  -3.58  -2.83
iter:   6 04:10:46  -112.279626c -4.13  -2.85
iter:   7 04:11:20  -112.273742c -4.46  -3.09
iter:   8 04:11:53  -112.272292c -4.57  -3.21
iter:   9 04:12:26  -112.271730c -5.08  -3.33
iter:  10 04:13:00  -112.273948c -5.08  -3.45
iter:  11 04:13:33  -112.272099c -5.37  -3.41
iter:  12 04:14:06  -112.271478c -5.60  -3.56
iter:  13 04:14:39  -112.271390c -5.90  -3.79
iter:  14 04:15:22  -112.271231c -5.93  -3.90
iter:  15 04:16:10  -112.271095c -6.17  -4.04c
iter:  16 04:16:57  -112.271051c -6.39  -4.12c
iter:  17 04:17:45  -112.271069c -6.79  -4.11c
iter:  18 04:18:33  -112.270972c -6.97  -4.11c
iter:  19 04:19:20  -112.270976c -7.21  -4.27c
iter:  20 04:20:08  -112.270961c -6.98  -4.32c
iter:  21 04:20:55  -112.270976c -7.16  -4.48c
iter:  22 04:21:44  -112.271002c -7.44c -4.60c

Converged after 22 iterations.

Dipole moment: (-1.612174, 0.306848, -0.088867) |e|*Ang

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

Kinetic:       -195.367907
Potential:      +28.449328
External:        +0.000000
XC:             +58.528252
Entropy (-ST):   -2.158837
Local:           -2.801256
--------------------------
Free energy:   -113.350420
Extrapolated:  -112.271002

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43388    1.41576
  0   291     -0.42017    1.35745
  0   292     -0.36901    1.11765
  0   293     -0.34877    1.01698

  1   290     -0.41991    1.35633
  1   291     -0.39016    1.22029
  1   292     -0.36565    1.10102
  1   293     -0.33136    0.93006


Fermi level: -0.34537

No gap

Forces in eV/Ang:
  0 Pd    0.09659    0.00091    0.08536
  1 Pd    0.03513   -0.00660    0.04351
  2 Au   -0.01702   -0.00243   -0.12813
  3 Pd    0.00715    0.03296    0.04254
  4 Pd   -0.08691   -0.00593   -0.09415
  5 Pd   -0.06458    0.07018   -0.05234
  6 Pd    0.05281    0.02438    0.13774
  7 Pd    0.00147   -0.05314    0.11414
  8 Au   -0.00503   -0.00482   -0.04810
  9 Pd    0.00710    0.00569   -0.02808
 10 Au   -0.02360    0.02950   -0.03929
 11 Pd   -0.01027    0.07065   -0.00753
 12 Pd   -0.02175   -0.01650    0.02841
 13 Pd    0.04030    0.01527   -0.01397
 14 Pd    0.05045   -0.01712   -0.03276
 15 Pd    0.01333   -0.04611   -0.03987
 16 Au   -0.00226    0.00692    0.06185
 17 Pd   -0.01163   -0.05483   -0.14367
 18 Pd    0.00704    0.04124    0.04206
 19 Pd    0.02857    0.02074    0.11832
 20 Pd    0.03221   -0.03981    0.08780
 21 Pd    0.02400   -0.02996    0.04710
 22 Au   -0.01832    0.05078    0.08666
 23 Pd   -0.03241   -0.03778   -0.04726
 24 Pd    0.02767    0.01064    0.07402
 25 Au    0.08374   -0.06803   -0.07653
 26 Pd   -0.08023    0.04463   -0.05296
 27 Pd   -0.02890   -0.02453    0.00641
 28 Au   -0.01152   -0.03309   -0.04754
 29 Pd   -0.02409   -0.02599   -0.07512
 30 Pd   -0.01503   -0.00769   -0.03247
 31 Pd   -0.04365   -0.04800   -0.01453
 32 Pd    0.04659   -0.01567   -0.00377
 33 Pd    0.05317    0.01319    0.02416
 34 Pd    0.00038    0.07674    0.00857
 35 Pd    0.01508    0.00460    0.08394
 36 Pd   -0.00109   -0.01175   -0.00879
 37 Pd   -0.01649    0.02299   -0.06019
 38 Au   -0.09838    0.00166   -0.08240

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.325281    0.014141   10.193998    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094618    2.220862   10.151450    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.640926    4.000738   10.749838    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788965    1.841468   10.887143    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278146    3.676161   11.619729    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469812    1.442554   11.621196    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926494    3.296985   12.550484    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158256    1.114981   12.534612    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.683125    2.906998   13.355878    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888526    0.732720   13.363522    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.412547    2.582720   14.139992    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594599    0.330399   14.161577    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085849    2.189920   14.996513    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281117   -0.007108   15.001742    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.761838    1.832265   15.835086    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562600    4.069586   15.817216    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.487092    1.463641   16.638047    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314690    3.670956   16.610544    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.245930    1.129876   17.485823    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991438    3.289639   17.510493    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894318    0.721236   18.270708    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662900    2.942102   18.262712    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.516460    0.387075   19.185446    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.396242    2.601025   19.043824    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.831303    4.379799   10.109484    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.709976    6.583550    9.953749    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.388511    6.250405   10.874401    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.003967    5.836422   11.652408    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.733922    5.511596   12.537482    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.509538    5.147741   13.340205    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.206824    4.779630   14.159346    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653573    6.606243   15.005233    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.855789    4.384013   15.021037    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371474    6.214383   15.796510    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100645    5.828584   16.609121    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793579    5.492168   17.497685    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473327    5.103261   18.245138    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.158811    4.740314   18.999340    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.963090    6.948279   19.028368    ( 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 04:22:57  -112.867509  -2.16
iter:   2 04:23:45  -113.767359  -2.41  -2.32
iter:   3 04:24:33  -113.372533  -2.72  -2.17
iter:   4 04:25:22  -112.336886  -3.36  -2.22
iter:   5 04:26:11  -112.327051  -3.96  -2.98
iter:   6 04:26:59  -112.319624c -4.32  -3.02
iter:   7 04:27:47  -112.318028c -4.44  -3.18
iter:   8 04:28:35  -112.316877c -4.88  -3.29
iter:   9 04:29:23  -112.316624c -5.11  -3.42
iter:  10 04:30:10  -112.319286c -5.21  -3.52
iter:  11 04:30:51  -112.316076c -5.43  -3.37
iter:  12 04:31:39  -112.315918c -5.80  -3.74
iter:  13 04:32:26  -112.315912c -5.98  -3.76
iter:  14 04:33:14  -112.315728c -6.05  -3.93
iter:  15 04:34:02  -112.315680c -6.17  -4.07c
iter:  16 04:34:49  -112.315663c -6.58  -4.26c
iter:  17 04:35:35  -112.315595c -6.81  -4.20c
iter:  18 04:36:22  -112.315551c -6.95  -4.31c
iter:  19 04:37:09  -112.315561c -7.15  -4.45c
iter:  20 04:37:55  -112.315553c -7.28  -4.54c
iter:  21 04:38:42  -112.315583c -7.61c -4.68c

Converged after 21 iterations.

Dipole moment: (-2.074276, 0.216015, -0.074303) |e|*Ang

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

Kinetic:       -196.609648
Potential:      +29.406830
External:        +0.000000
XC:             +58.745735
Entropy (-ST):   -2.144624
Local:           -2.786187
--------------------------
Free energy:   -113.387895
Extrapolated:  -112.315583

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44114    1.40736
  0   291     -0.42426    1.33466
  0   292     -0.38099    1.13094
  0   293     -0.35924    1.02297

  1   290     -0.42838    1.35280
  1   291     -0.39543    1.20111
  1   292     -0.37111    1.08211
  1   293     -0.33893    0.92157


Fermi level: -0.35465

No gap

Forces in eV/Ang:
  0 Pd    0.05744    0.00251   -0.00569
  1 Pd    0.03091   -0.03664    0.05977
  2 Au   -0.04441   -0.00152   -0.06835
  3 Pd   -0.03435    0.01555    0.00992
  4 Pd   -0.01421   -0.04143   -0.01522
  5 Pd    0.01341    0.02846    0.01062
  6 Pd   -0.00811   -0.01041    0.05420
  7 Pd    0.02170    0.00129    0.05128
  8 Au   -0.00398    0.01761   -0.03239
  9 Pd   -0.00162   -0.00821   -0.00895
 10 Au   -0.03571   -0.02419   -0.03878
 11 Pd   -0.01222    0.03750   -0.01124
 12 Pd    0.01895   -0.00573    0.05882
 13 Pd   -0.00703   -0.00129   -0.00125
 14 Pd    0.00272   -0.02977   -0.00730
 15 Pd    0.02881   -0.03475   -0.01147
 16 Au    0.00920    0.00183   -0.02325
 17 Pd   -0.00429   -0.00944   -0.05873
 18 Pd    0.01008    0.01777   -0.01240
 19 Pd    0.02132    0.02155    0.02133
 20 Pd    0.00963   -0.01571    0.03188
 21 Pd    0.02457   -0.01229    0.03712
 22 Au   -0.00779    0.01366    0.03768
 23 Pd   -0.01525   -0.00063   -0.00254
 24 Pd    0.02705    0.00077    0.01551
 25 Au    0.02030    0.01456   -0.01764
 26 Pd   -0.01427    0.01708   -0.02732
 27 Pd   -0.02906    0.00934    0.06018
 28 Au    0.01894   -0.00417   -0.00819
 29 Pd   -0.00376    0.02825   -0.04569
 30 Pd   -0.03888    0.02856   -0.02661
 31 Pd    0.02374   -0.03861    0.00936
 32 Pd    0.01442    0.01237    0.04262
 33 Pd    0.00707   -0.00387   -0.00531
 34 Pd   -0.00296    0.00251   -0.06017
 35 Pd   -0.00064   -0.01589    0.00971
 36 Pd    0.03338   -0.00559   -0.01920
 37 Pd   -0.04585    0.00521   -0.01817
 38 Au   -0.06512    0.02092    0.03208

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.340152    0.015614   10.207125    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101487    2.218233   10.167552    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.637885    3.999214   10.726182    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784978    1.845885   10.889819    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272329    3.671911   11.606525    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467473    1.447463   11.613595    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.923600    3.296931   12.564716    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160194    1.113826   12.546171    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.684562    2.909915   13.349425    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886094    0.730028   13.361415    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.407689    2.582360   14.131311    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595133    0.336257   14.159952    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088270    2.187986   15.006533    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280329   -0.005881   15.003632    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.761997    1.827955   15.837249    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564750    4.065724   15.814343    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.488303    1.462910   16.638625    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316563    3.667908   16.596052    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.252851    1.136003   17.489672    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997433    3.292380   17.523869    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897003    0.716810   18.278915    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664485    2.939828   18.269491    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.509307    0.392619   19.201524    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394105    2.602101   19.038666    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.833291    4.379320   10.118441    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.719933    6.580254    9.940524    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383410    6.255839   10.867135    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.993018    5.834460   11.655432    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.736260    5.509765   12.532711    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.507873    5.149559   13.329169    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.204148    4.784103   14.154088    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653969    6.600474   15.008208    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.858395    4.383381   15.030050    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374445    6.214333   15.797744    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102131    5.830487   16.600973    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796020    5.490336   17.507191    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476656    5.100186   18.241180    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150799    4.740098   18.987887    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.949781    6.949991   19.024331    ( 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 04:39:52  -112.462135  -2.64
iter:   2 04:40:39  -113.970021  -2.84  -2.66
iter:   3 04:41:26  -112.378586  -3.19  -2.13
iter:   4 04:42:14  -112.335391  -3.96  -2.86
iter:   5 04:43:00  -112.332591c -4.50  -3.21
iter:   6 04:43:47  -112.330967c -4.75  -3.30
iter:   7 04:44:34  -112.329701c -4.86  -3.38
iter:   8 04:45:21  -112.329065c -5.42  -3.56
iter:   9 04:46:08  -112.328829c -5.46  -3.67
iter:  10 04:46:56  -112.328704c -5.70  -3.89
iter:  11 04:47:42  -112.328725c -6.08  -3.93
iter:  12 04:48:29  -112.328646c -6.36  -4.02c
iter:  13 04:49:03  -112.328611c -6.41  -4.14c
iter:  14 04:49:36  -112.328607c -6.53  -4.30c
iter:  15 04:50:10  -112.328583c -6.90  -4.42c
iter:  16 04:50:44  -112.328563c -7.21  -4.47c
iter:  17 04:51:15  -112.328573c -7.42c -4.48c

Converged after 17 iterations.

Dipole moment: (-2.579768, 0.023687, -0.050162) |e|*Ang

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

Kinetic:       -197.065504
Potential:      +29.754602
External:        +0.000000
XC:             +58.828738
Entropy (-ST):   -2.137605
Local:           -2.777606
--------------------------
Free energy:   -113.397375
Extrapolated:  -112.328573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44539    1.39997
  0   291     -0.42691    1.31959
  0   292     -0.38883    1.13990
  0   293     -0.36726    1.03295

  1   290     -0.43432    1.35247
  1   291     -0.39966    1.19252
  1   292     -0.37597    1.07636
  1   293     -0.34436    0.91865


Fermi level: -0.36067

No gap

Forces in eV/Ang:
  0 Pd    0.00378   -0.00225   -0.02507
  1 Pd    0.00985   -0.02546    0.01603
  2 Au   -0.01093   -0.00925   -0.02424
  3 Pd   -0.00515    0.00199    0.00338
  4 Pd   -0.00606   -0.01900    0.01841
  5 Pd    0.02893   -0.00327    0.01446
  6 Pd   -0.00447    0.00712    0.01908
  7 Pd    0.01319   -0.00095    0.01946
  8 Au   -0.03527    0.01405   -0.00447
  9 Pd    0.01470    0.01915    0.00917
 10 Au    0.00724   -0.00626   -0.01735
 11 Pd   -0.04140    0.01746   -0.01382
 12 Pd    0.00678    0.00387    0.02029
 13 Pd    0.01698   -0.01315   -0.01669
 14 Pd    0.00372   -0.01049   -0.00938
 15 Pd    0.01931   -0.02477   -0.00033
 16 Au   -0.00096    0.00106   -0.01408
 17 Pd   -0.00193    0.00329   -0.00235
 18 Pd   -0.01040   -0.01769   -0.00572
 19 Pd    0.00357    0.01307   -0.00969
 20 Pd   -0.00592    0.00249    0.00091
 21 Pd    0.02347   -0.00324    0.01022
 22 Au    0.00566    0.00139   -0.00203
 23 Pd   -0.00616   -0.00014    0.01006
 24 Pd   -0.00338    0.00678   -0.01029
 25 Au   -0.00511    0.02113    0.00688
 26 Pd    0.02570   -0.00909   -0.00421
 27 Pd    0.02151    0.02275    0.03745
 28 Au   -0.01128    0.00746    0.02761
 29 Pd    0.01901    0.02111   -0.01818
 30 Pd   -0.04342   -0.00342   -0.01094
 31 Pd    0.02755   -0.02449    0.00561
 32 Pd    0.00898    0.00590   -0.00058
 33 Pd   -0.00669   -0.00275   -0.01521
 34 Pd   -0.01250   -0.00832   -0.00519
 35 Pd   -0.01285   -0.00040   -0.00912
 36 Pd    0.01604    0.00220   -0.01939
 37 Pd   -0.02452    0.00705   -0.00047
 38 Au   -0.03404    0.01104    0.02969

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    26.621    26.621   0.5% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     67.383    67.383   1.3% ||
Hamiltonian:                                10.538     0.046   0.0% |
 Atomic:                                     2.804     2.092   0.0% |
  XC Correction:                             0.713     0.713   0.0% |
 Calculate atomic Hamiltonians:              4.639     4.639   0.1% |
 Communicate:                                0.093     0.093   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.033     0.033   0.0% |
 XC 3D grid:                                 2.922     2.922   0.1% |
LCAO initialization:                        47.923     0.382   0.0% |
 LCAO eigensolver:                           4.154     0.001   0.0% |
  Calculate projections:                     0.032     0.032   0.0% |
  DenseAtomicCorrection:                     0.026     0.026   0.0% |
  Distribute overlap matrix:                 0.294     0.294   0.0% |
  Orbital Layouts:                           0.260     0.260   0.0% |
  Potential matrix:                          3.514     3.514   0.1% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              42.404    42.404   0.8% |
 Set positions (LCAO WFS):                   0.983     0.205   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.500     0.500   0.0% |
  ST tci:                                    0.208     0.208   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.326     0.326   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                4995.807   223.980   4.3% |-|
 Davidson:                                4133.365   791.917  15.3% |-----|
  Apply H:                                 411.957   402.311   7.8% |--|
   HMM T:                                    9.646     9.646   0.2% |
  Subspace diag:                           692.745     0.034   0.0% |
   calc_h_matrix:                          507.970   104.260   2.0% ||
    Apply H:                               403.709   393.993   7.6% |--|
     HMM T:                                  9.716     9.716   0.2% |
   diagonalize:                             13.185    13.185   0.3% |
   rotate_psi:                             171.557   171.557   3.3% ||
  calc. matrices:                         1463.983   636.035  12.3% |----|
   Apply H:                                827.948   808.512  15.6% |-----|
    HMM T:                                  19.436    19.436   0.4% |
  diagonalize:                             419.075   419.075   8.1% |--|
  rotate_psi:                              353.688   353.688   6.8% |--|
 Density:                                  390.384     0.007   0.0% |
  Atomic density matrices:                   1.892     1.892   0.0% |
  Mix:                                     157.433   157.433   3.0% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          230.945   230.938   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              234.681     1.335   0.0% |
  Atomic:                                   37.846    20.756   0.4% |
   XC Correction:                           17.090    17.090   0.3% |
  Calculate atomic Hamiltonians:           121.985   121.985   2.4% ||
  Communicate:                               1.151     1.151   0.0% |
  Poisson:                                   0.821     0.821   0.0% |
  XC 3D grid:                               71.544    71.544   1.4% ||
 Orthonormalize:                            13.396     0.002   0.0% |
  calc_s_matrix:                             1.951     1.951   0.0% |
  inverse-cholesky:                          0.238     0.238   0.0% |
  projections:                               7.532     7.532   0.1% |
  rotate_psi_s:                              3.673     3.673   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      24.294    24.294   0.5% |
-------------------------------------------------------------------
Total:                                              5172.919 100.0%

Memory usage: 924.73 MiB
Date: Mon Mar 27 04:51:25 2023
