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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 06:54:26 2023
Arch:   x86_64
Pid:    78458
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 175.14 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 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 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 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 Au     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 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 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 Au     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:56:38  -147.337527
iter:   2 06:57:22  -137.484212  -1.25  -1.19
iter:   3 06:58:17  -131.252760  -1.66  -1.26
iter:   4 06:58:56  -133.703301  -0.67  -1.30
iter:   5 06:59:50  -121.843040  -1.23  -1.48
iter:   6 07:00:44  -116.866093  -1.91  -1.68
iter:   7 07:02:01  -114.670534  -2.23  -1.82
iter:   8 07:03:05  -113.655672  -2.25  -1.90
iter:   9 07:03:59  -113.523115  -2.53  -2.00
iter:  10 07:04:50  -113.292989  -2.66  -2.07
iter:  11 07:05:34  -113.094231  -3.16  -2.14
iter:  12 07:06:23  -112.765523  -2.69  -2.21
iter:  13 07:07:14  -112.731826  -3.13  -2.41
iter:  14 07:08:09  -112.743389c -3.54  -2.52
iter:  15 07:09:02  -112.705463c -3.98  -2.60
iter:  16 07:09:52  -112.717144c -3.89  -2.72
iter:  17 07:10:45  -112.684065c -3.87  -2.78
iter:  18 07:11:37  -112.681056c -4.72  -3.13
iter:  19 07:12:22  -112.679774c -5.14  -3.26
iter:  20 07:13:14  -112.679105c -4.91  -3.34
iter:  21 07:14:01  -112.679223c -5.44  -3.48
iter:  22 07:14:52  -112.679001c -5.95  -3.52
iter:  23 07:15:47  -112.680062c -5.76  -3.56
iter:  24 07:16:35  -112.678569c -5.66  -3.45
iter:  25 07:17:30  -112.678313c -5.78  -3.71
iter:  26 07:18:18  -112.678342c -6.43  -3.85
iter:  27 07:19:26  -112.678424c -6.63  -3.92
iter:  28 07:20:23  -112.678294c -6.25  -4.03c
iter:  29 07:21:16  -112.678414c -6.77  -4.13c
iter:  30 07:22:01  -112.678390c -7.05  -4.12c
iter:  31 07:22:53  -112.678308c -7.53c -4.27c

Converged after 31 iterations.

Dipole moment: (-2.048941, -0.270409, 0.045810) |e|*Ang

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

Kinetic:       -195.949864
Potential:      +28.050420
External:        +0.000000
XC:             +59.069342
Entropy (-ST):   -2.204380
Local:           -2.746017
--------------------------
Free energy:   -113.780498
Extrapolated:  -112.678308

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.46446    1.46717
  0   291     -0.41912    1.27270
  0   292     -0.39628    1.16405
  0   293     -0.38073    1.08760

  1   290     -0.40961    1.22811
  1   291     -0.38532    1.11030
  1   292     -0.37211    1.04469
  1   293     -0.34942    0.93139


Fermi level: -0.36317

No gap

Forces in eV/Ang:
  0 Au    0.10400    0.02619    0.14102
  1 Pd    0.03502    0.09617    0.31026
  2 Pd    0.00076    0.04584    0.06417
  3 Au    0.10568    0.23755   -0.66906
  4 Pd    0.01575   -0.08962   -0.13920
  5 Pd    0.11685    0.14157   -0.15393
  6 Pd   -0.24973    0.31165    0.06802
  7 Pd   -0.20979    0.13597    0.08267
  8 Pd    0.20679    0.23170    0.18893
  9 Au   -0.26159    0.00721    0.39446
 10 Pd    0.06157    0.06263   -0.07066
 11 Pd    0.21707   -0.05007    0.14754
 12 Pd   -0.12964    0.05014    0.06872
 13 Pd    0.13119   -0.08418   -0.09113
 14 Pd   -0.20728    0.04895   -0.09309
 15 Pd   -0.07298    0.29199   -0.26217
 16 Au    0.08163   -0.26577   -0.40867
 17 Pd    0.20764    0.08850   -0.28479
 18 Pd    0.41878   -0.07190    0.14808
 19 Pd    0.04712   -0.05087    0.08203
 20 Pd   -0.06379   -0.17627   -0.04933
 21 Au   -0.47455    0.20801    0.47349
 22 Pd   -0.10982   -0.09132    0.06138
 23 Au    0.26824    0.02145    0.55716
 24 Pd   -0.03484   -0.01644    0.23787
 25 Pd   -0.11989   -0.16610   -0.09001
 26 Au    0.23541   -0.37904   -0.49956
 27 Pd   -0.06973   -0.18566   -0.06520
 28 Pd   -0.14529   -0.14219    0.08722
 29 Pd    0.06100   -0.26980    0.23888
 30 Pd    0.01877    0.00552    0.03616
 31 Pd   -0.06199   -0.05289    0.10488
 32 Pd   -0.02920    0.04190   -0.10074
 33 Pd   -0.13725   -0.17633   -0.07043
 34 Pd    0.20418   -0.12602   -0.04318
 35 Pd    0.00203    0.11784    0.10913
 36 Pd   -0.13149    0.22942   -0.12277
 37 Au    0.08283    0.12939    0.07024
 38 Pd   -0.11728   -0.13604   -0.44621

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.290049    0.002619   10.083116    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077984    2.207829   10.100040    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587476    4.034639   10.894656    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.803135    1.855599   10.821334    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281224    3.654724   11.693544    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496501    1.479632   11.692071    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946925    3.328483   12.533492    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156086    1.112703   12.534957    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710662    2.954119   13.364808    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.868992    0.733459   13.385361    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388389    2.570844   14.158074    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609107    0.361361   14.179894    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061518    2.203226   14.991238    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292768   -0.008418   14.975252    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771839    1.836739   15.794282    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580102    4.059254   15.777374    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.492979    1.438898   16.581949    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300413    3.672537   16.594337    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218943    1.091916   17.456849    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976609    3.292231   17.450244    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888772    0.715110   18.256334    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.642529    2.951751   18.308615    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576418    0.357236   19.086630    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.409057    2.566726   19.136208    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865830    4.394780   10.092801    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.652158    6.578026   10.060013    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.405773    6.190364   10.838283    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.067508    5.843333   11.700945    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752201    5.481311   12.535411    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490916    5.102181   13.369803    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178943    4.763345   14.168756    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657947    6.589347   14.994853    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866394    4.400614   14.974291    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.368508    6.210635   15.796547    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.094900    5.849297   16.618497    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766934    5.507314   17.452954    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471667    5.152103   18.248989    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.185348    4.775732   19.087516    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.960170    6.947401   19.035870    ( 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 07:24:41  -115.637311  -1.51
iter:   2 07:25:40  -115.671244  -2.07  -1.99
iter:   3 07:26:37  -116.334061  -2.24  -1.98
iter:   4 07:27:27  -113.541914  -2.64  -1.93
iter:   5 07:28:23  -113.047567  -3.07  -2.28
iter:   6 07:29:20  -112.954850  -3.19  -2.57
iter:   7 07:30:14  -112.925653c -3.40  -2.73
iter:   8 07:31:10  -112.920007c -3.84  -2.87
iter:   9 07:32:10  -112.922249c -4.41  -2.95
iter:  10 07:32:56  -112.911580c -4.78  -2.96
iter:  11 07:33:53  -112.907739c -4.49  -3.08
iter:  12 07:34:49  -112.908280c -4.84  -3.25
iter:  13 07:35:37  -112.908595c -5.19  -3.35
iter:  14 07:36:36  -112.907988c -5.28  -3.48
iter:  15 07:37:25  -112.909268c -5.42  -3.64
iter:  16 07:38:20  -112.908095c -5.44  -3.52
iter:  17 07:39:14  -112.907264c -5.93  -3.67
iter:  18 07:39:59  -112.907059c -6.04  -3.93
iter:  19 07:41:03  -112.907016c -6.33  -4.03c
iter:  20 07:41:49  -112.906877c -6.78  -4.11c
iter:  21 07:42:40  -112.906910c -6.78  -4.18c
iter:  22 07:43:32  -112.906972c -6.94  -4.25c
iter:  23 07:44:18  -112.906892c -6.79  -4.09c
iter:  24 07:45:09  -112.906930c -7.22  -4.45c
iter:  25 07:46:01  -112.906972c -7.40  -4.58c
iter:  26 07:46:49  -112.906957c -7.42c -4.70c

Converged after 26 iterations.

Dipole moment: (-2.596888, -0.587968, 0.078223) |e|*Ang

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

Kinetic:       -201.845301
Potential:      +32.707297
External:        +0.000000
XC:             +60.104129
Entropy (-ST):   -2.202918
Local:           -2.771623
--------------------------
Free energy:   -114.008416
Extrapolated:  -112.906957

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.47251    1.44686
  0   291     -0.43272    1.27459
  0   292     -0.41153    1.17406
  0   293     -0.39741    1.10489

  1   290     -0.42531    1.23999
  1   291     -0.39799    1.10774
  1   292     -0.38476    1.04201
  1   293     -0.36285    0.93255


Fermi level: -0.37636

No gap

Forces in eV/Ang:
  0 Au    0.07581    0.01429    0.09912
  1 Pd    0.03566    0.03598    0.23746
  2 Pd    0.01379    0.07293    0.07285
  3 Au    0.05695   -0.09635   -0.08172
  4 Pd   -0.05432   -0.02527   -0.10706
  5 Pd   -0.08661    0.01689   -0.07933
  6 Pd   -0.01155   -0.03235    0.07888
  7 Pd   -0.06352    0.01315    0.07020
  8 Pd   -0.03784   -0.11414   -0.05904
  9 Au    0.11006   -0.02796   -0.23028
 10 Pd    0.05201    0.00676   -0.04995
 11 Pd   -0.05743   -0.09151   -0.22622
 12 Pd   -0.09542    0.03969    0.06564
 13 Pd    0.13049   -0.04467   -0.06589
 14 Pd    0.01029    0.09299    0.10270
 15 Pd   -0.07920   -0.06182    0.15659
 16 Au    0.00753    0.14666    0.22752
 17 Pd   -0.00769   -0.06166    0.07479
 18 Pd    0.08834    0.08540    0.08142
 19 Pd   -0.00610    0.00189    0.06454
 20 Pd    0.05720   -0.05392   -0.01998
 21 Au    0.04964    0.00552    0.15805
 22 Pd   -0.03655    0.08936   -0.13197
 23 Au    0.01492    0.04505    0.01088
 24 Pd   -0.03550    0.03383    0.11676
 25 Pd    0.06911   -0.00175    0.10240
 26 Au   -0.03145    0.05931   -0.17537
 27 Pd   -0.10747   -0.01448   -0.06602
 28 Pd   -0.01115    0.00149    0.01855
 29 Pd    0.11114    0.05538   -0.10537
 30 Pd    0.01005    0.05301   -0.01244
 31 Pd   -0.07651   -0.03322    0.04839
 32 Pd   -0.03797   -0.02400    0.01436
 33 Pd    0.00284   -0.00081   -0.01195
 34 Pd    0.08550   -0.03661   -0.06921
 35 Pd    0.01855   -0.01787    0.07580
 36 Pd   -0.03335   -0.07382   -0.08622
 37 Au   -0.04297    0.01869   -0.01868
 38 Pd   -0.09115   -0.07908   -0.29502

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.299952    0.004615   10.096163    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082370    2.213447   10.130756    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588921    4.043103   10.903471    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.811115    1.850263   10.799736    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275898    3.650345   11.679709    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489809    1.484160   11.680823    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940829    3.331239   12.543008    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145383    1.116734   12.543860    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710792    2.946823   13.362389    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.875279    0.730700   13.369210    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394992    2.572773   14.151506    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607406    0.350886   14.159322    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049077    2.208326   14.999394    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308876   -0.014703   14.966630    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768841    1.847345   15.803110    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570455    4.058568   15.788475    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.495362    1.448898   16.597535    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303687    3.667876   16.596510    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.236319    1.099364   17.468198    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976901    3.291429   17.458547    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893454    0.706060   18.253294    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.638372    2.956403   18.334295    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570473    0.364715   19.074144    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.415865    2.571819   19.148263    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861464    4.397967   10.109577    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656975    6.574587   10.068870    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.407128    6.189082   10.810295    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.054993    5.838190   11.692818    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748196    5.478677   12.539046    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503641    5.102634   13.363557    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180354    4.768953   14.168175    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.648795    6.584864   15.001930    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.861882    4.398946   14.973805    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.366111    6.207092   15.793927    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.107773    5.843027   16.610471    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.768898    5.507772   17.462956    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465629    5.148946   18.237638    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.182516    4.780208   19.086956    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.948415    6.936530   18.996517    ( 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 07:48:00  -113.343336  -2.21
iter:   2 07:48:52  -113.437354  -2.67  -2.43
iter:   3 07:49:41  -113.544682c -3.01  -2.41
iter:   4 07:50:26  -113.002454  -3.48  -2.32
iter:   5 07:51:17  -112.980730  -4.18  -2.87
iter:   6 07:52:03  -112.976538c -4.39  -3.09
iter:   7 07:52:53  -112.974974c -4.31  -3.18
iter:   8 07:53:43  -112.974692c -4.92  -3.38
iter:   9 07:54:30  -112.974313c -5.18  -3.45
iter:  10 07:55:21  -112.974360c -5.25  -3.59
iter:  11 07:56:10  -112.974498c -5.51  -3.66
iter:  12 07:56:57  -112.974082c -5.89  -3.69
iter:  13 07:57:47  -112.973785c -5.98  -3.89
iter:  14 07:58:37  -112.973658c -6.08  -4.05c
iter:  15 07:59:21  -112.973542c -6.25  -4.16c
iter:  16 08:00:13  -112.973569c -6.62  -4.20c
iter:  17 08:00:58  -112.973575c -7.03  -4.26c
iter:  18 08:01:48  -112.973584c -6.94  -4.25c
iter:  19 08:02:37  -112.973643c -7.03  -4.36c
iter:  20 08:03:24  -112.973632c -7.47c -4.49c

Converged after 20 iterations.

Dipole moment: (-2.316819, -0.141611, 0.022803) |e|*Ang

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

Kinetic:       -202.278571
Potential:      +33.011859
External:        +0.000000
XC:             +60.159889
Entropy (-ST):   -2.192799
Local:           -2.770410
--------------------------
Free energy:   -114.070032
Extrapolated:  -112.973632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.47330    1.42644
  0   291     -0.43838    1.27377
  0   292     -0.41765    1.17548
  0   293     -0.40412    1.10921

  1   290     -0.43193    1.24372
  1   291     -0.40201    1.09879
  1   292     -0.39085    1.04325
  1   293     -0.36805    0.92943


Fermi level: -0.38219

No gap

Forces in eV/Ang:
  0 Au    0.05849    0.01688    0.05399
  1 Pd    0.03748    0.00298    0.12734
  2 Pd   -0.02130    0.02532    0.03407
  3 Au    0.03540   -0.04336   -0.03646
  4 Pd   -0.05156    0.02280   -0.06453
  5 Pd   -0.05869   -0.00370   -0.05935
  6 Pd    0.03634   -0.08120    0.08670
  7 Pd    0.00275   -0.03043    0.06774
  8 Pd   -0.03391   -0.07082   -0.02152
  9 Au    0.03933    0.01123   -0.05553
 10 Pd   -0.06214   -0.01426    0.03985
 11 Pd   -0.00379    0.02891   -0.03011
 12 Pd    0.04223   -0.03396    0.00594
 13 Pd   -0.04712    0.04192    0.02811
 14 Pd    0.02521   -0.01659    0.01367
 15 Pd   -0.02460   -0.08978    0.04587
 16 Au    0.01708    0.02950    0.01862
 17 Pd   -0.04119   -0.01099    0.07181
 18 Pd   -0.00856    0.07181    0.01095
 19 Pd    0.01871    0.02281    0.06954
 20 Pd    0.05850    0.00192    0.00203
 21 Au    0.04600   -0.00662    0.11404
 22 Pd   -0.01609    0.03124   -0.08668
 23 Au   -0.00903    0.04538   -0.00856
 24 Pd   -0.00444    0.00423    0.06182
 25 Pd    0.03944    0.01966    0.05808
 26 Au   -0.01483    0.04728   -0.14610
 27 Pd   -0.07035    0.00306   -0.03575
 28 Pd    0.04066    0.01781    0.02934
 29 Pd    0.00728    0.05520   -0.04927
 30 Pd   -0.00997    0.04062   -0.00417
 31 Pd    0.03352    0.01043   -0.06294
 32 Pd    0.00723   -0.06073    0.02501
 33 Pd    0.05246    0.04012   -0.07031
 34 Pd   -0.01696    0.01237   -0.12058
 35 Pd    0.01465   -0.05491    0.04238
 36 Pd    0.02722   -0.07391   -0.01286
 37 Au   -0.07301    0.01423   -0.02991
 38 Pd   -0.06502   -0.02488   -0.12333

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.313863    0.008248   10.111028    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090169    2.217150   10.165551    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586263    4.050778   10.912813    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.820777    1.844138   10.778467    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266138    3.651118   11.662953    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479516    1.486910   11.665715    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941253    3.323351   12.560663    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139320    1.115165   12.558551    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707924    2.935691   13.360206    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.880906    0.731397   13.358671    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388816    2.572043   14.154212    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608503    0.350612   14.148236    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049194    2.205716   15.004251    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.309478   -0.011718   14.966522    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769253    1.849529   15.807660    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562131    4.047808   15.796986    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.499777    1.454450   16.602091    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300960    3.665326   16.605202    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.246383    1.112433   17.475931    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980367    3.294030   17.473269    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903498    0.700885   18.251873    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.638601    2.959475   18.366848    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564502    0.371421   19.056719    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.420071    2.580951   19.157724    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858694    4.399687   10.128146    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663570    6.574426   10.080211    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.407950    6.191669   10.771680    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.038622    5.834625   11.683480    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751228    5.478810   12.545877    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510418    5.108287   13.356190    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179597    4.777392   14.167702    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.649614    6.584112   14.996287    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860888    4.389516   14.976325    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371656    6.209890   15.781452    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.112471    5.841077   16.588523    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.771919    5.500882   17.474513    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465967    5.138948   18.229887    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.171201    4.785530   19.082949    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.932640    6.927000   18.957461    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:04:32  -113.133527  -2.23
iter:   2 08:05:21  -113.512638  -2.94  -2.66
iter:   3 08:06:09  -113.136091  -3.26  -2.37
iter:   4 08:06:57  -113.026331  -3.85  -2.65
iter:   5 08:07:47  -113.021147c -4.21  -3.05
iter:   6 08:08:32  -113.018596c -4.28  -3.13
iter:   7 08:09:21  -113.018420c -4.66  -3.29
iter:   8 08:10:13  -113.018517c -5.01  -3.40
iter:   9 08:10:56  -113.018071c -5.03  -3.51
iter:  10 08:11:45  -113.017675c -5.36  -3.58
iter:  11 08:12:36  -113.017545c -5.64  -3.70
iter:  12 08:13:20  -113.017237c -5.94  -3.78
iter:  13 08:14:09  -113.016921c -5.93  -3.86
iter:  14 08:14:56  -113.016843c -6.13  -4.06c
iter:  15 08:15:43  -113.016777c -6.46  -4.20c
iter:  16 08:16:32  -113.016834c -6.68  -4.22c
iter:  17 08:17:16  -113.016856c -6.85  -4.29c
iter:  18 08:18:07  -113.016849c -6.98  -4.35c
iter:  19 08:18:58  -113.016881c -7.21  -4.41c
iter:  20 08:19:41  -113.016905c -7.50c -4.57c

Converged after 20 iterations.

Dipole moment: (-2.259458, 0.012595, 0.002482) |e|*Ang

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

Kinetic:       -201.857944
Potential:      +32.576717
External:        +0.000000
XC:             +60.099763
Entropy (-ST):   -2.178456
Local:           -2.746213
--------------------------
Free energy:   -114.106133
Extrapolated:  -113.016905

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.47489    1.40764
  0   291     -0.44347    1.26888
  0   292     -0.42397    1.17633
  0   293     -0.41192    1.11739

  1   290     -0.43961    1.25087
  1   291     -0.40712    1.09362
  1   292     -0.39694    1.04298
  1   293     -0.37177    0.91738


Fermi level: -0.38834

No gap

Forces in eV/Ang:
  0 Au    0.02635    0.01942    0.02657
  1 Pd    0.02033   -0.00997    0.04564
  2 Pd   -0.02190   -0.00100   -0.00062
  3 Au    0.01112    0.00666   -0.01182
  4 Pd   -0.02930    0.01855    0.01376
  5 Pd    0.01630   -0.00938   -0.02539
  6 Pd    0.01604   -0.00614    0.04577
  7 Pd   -0.02501   -0.01933    0.05109
  8 Pd   -0.00504    0.00419   -0.01789
  9 Au    0.03625   -0.00322    0.00028
 10 Pd   -0.03031    0.03617   -0.00077
 11 Pd    0.00035    0.03737   -0.02772
 12 Pd    0.02251   -0.00490    0.02801
 13 Pd   -0.03849    0.01219    0.02457
 14 Pd    0.02113   -0.03757    0.02792
 15 Pd    0.00468   -0.01130   -0.00898
 16 Au   -0.00207    0.00598   -0.00232
 17 Pd    0.00075    0.01937   -0.00181
 18 Pd    0.00442    0.00968   -0.02783
 19 Pd    0.02376    0.03284    0.04708
 20 Pd    0.00838    0.00011   -0.01189
 21 Au    0.02163   -0.01182    0.04460
 22 Pd    0.00610   -0.01570   -0.04246
 23 Au   -0.03537   -0.00505   -0.00690
 24 Pd    0.00827   -0.00059    0.05312
 25 Pd    0.00629    0.01428    0.01535
 26 Au    0.00723    0.01043   -0.07263
 27 Pd   -0.00893   -0.01241    0.00772
 28 Pd   -0.01487    0.00507    0.03939
 29 Pd   -0.01939    0.00883   -0.02808
 30 Pd   -0.01639   -0.05023   -0.02956
 31 Pd    0.02744   -0.01685    0.00126
 32 Pd    0.02682   -0.01254    0.02639
 33 Pd    0.00462   -0.00653   -0.04029
 34 Pd   -0.03634   -0.01094   -0.06246
 35 Pd    0.01418   -0.01969   -0.03018
 36 Pd    0.02106   -0.01333   -0.00335
 37 Au   -0.03829    0.02925   -0.04078
 38 Pd   -0.03965    0.00961   -0.01552

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.323472    0.012473   10.121530    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096123    2.217882   10.187728    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582572    4.054293   10.916955    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.826665    1.843005   10.765740    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258286    3.653120   11.657620    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478105    1.487377   11.655575    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942167    3.321332   12.574011    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131787    1.112867   12.571754    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706845    2.932441   13.357015    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.888203    0.730702   13.353948    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383867    2.577512   14.153659    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609065    0.354138   14.138059    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050192    2.205195   15.011157    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306970   -0.010301   14.968453    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771493    1.846539   15.814220    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558712    4.043623   15.799342    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.501301    1.457940   16.604687    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301270    3.666838   16.607156    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.253613    1.118613   17.476270    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984942    3.299282   17.485803    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908198    0.697577   18.249149    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.640093    2.959847   18.387774    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562479    0.372076   19.043717    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.417839    2.583699   19.162587    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858318    4.400572   10.144359    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666882    6.575528   10.086906    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.409961    6.192886   10.744540    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.030481    5.830578   11.680475    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748983    5.478848   12.554302    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.511738    5.110667   13.349535    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177280    4.773457   14.163276    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652203    6.580622   14.996226    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.863691    4.384829   14.980565    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373223    6.208790   15.771484    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.111079    5.837651   16.571830    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775154    5.496396   17.475303    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467849    5.134153   18.225088    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.162153    4.792284   19.075969    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.920247    6.923616   18.936734    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:20:52  -113.062101  -2.60
iter:   2 08:21:43  -113.039134  -3.49  -2.92
iter:   3 08:22:26  -113.041347c -4.00  -3.16
iter:   4 08:23:15  -113.044270c -4.31  -3.11
iter:   5 08:24:08  -113.032996c -4.61  -3.08
iter:   6 08:24:53  -113.032269c -4.87  -3.33
iter:   7 08:25:40  -113.031790c -4.96  -3.43
iter:   8 08:26:32  -113.031854c -5.29  -3.59
iter:   9 08:27:17  -113.031536c -5.53  -3.71
iter:  10 08:28:08  -113.032910c -5.60  -3.82
iter:  11 08:28:58  -113.031347c -5.81  -3.56
iter:  12 08:29:45  -113.031235c -6.09  -3.90
iter:  13 08:30:34  -113.031103c -6.48  -4.08c
iter:  14 08:31:22  -113.031074c -6.50  -4.16c
iter:  15 08:32:08  -113.031021c -6.54  -4.32c
iter:  16 08:32:58  -113.031057c -6.94  -4.48c
iter:  17 08:33:45  -113.031021c -7.14  -4.32c
iter:  18 08:34:34  -113.031039c -7.36  -4.52c
iter:  19 08:35:25  -113.031040c -7.45c -4.63c

Converged after 19 iterations.

Dipole moment: (-2.241710, -0.160340, 0.022209) |e|*Ang

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

Kinetic:       -200.950084
Potential:      +31.783310
External:        +0.000000
XC:             +59.968513
Entropy (-ST):   -2.169518
Local:           -2.748020
--------------------------
Free energy:   -114.115799
Extrapolated:  -113.031040

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.47662    1.39843
  0   291     -0.44708    1.26741
  0   292     -0.42919    1.18254
  0   293     -0.41751    1.12554

  1   290     -0.44478    1.25667
  1   291     -0.41166    1.09665
  1   292     -0.40109    1.04410
  1   293     -0.37325    0.90517


Fermi level: -0.39227

No gap

Forces in eV/Ang:
  0 Au    0.00885    0.00509    0.00165
  1 Pd    0.00735   -0.00380    0.00785
  2 Pd   -0.00949    0.00010   -0.01695
  3 Au   -0.00174    0.01675    0.00842
  4 Pd   -0.00529    0.01239    0.02498
  5 Pd    0.02587   -0.00455   -0.00048
  6 Pd    0.00630   -0.01216    0.01926
  7 Pd    0.00539    0.00148    0.04347
  8 Pd    0.00015    0.02249   -0.00682
  9 Au   -0.00045   -0.00367    0.02707
 10 Pd   -0.02045    0.02134    0.00672
 11 Pd    0.01140    0.01451   -0.00987
 12 Pd    0.02950   -0.01492    0.01881
 13 Pd   -0.03729    0.00230    0.02372
 14 Pd    0.01616   -0.02312    0.01393
 15 Pd    0.02145   -0.00440   -0.01860
 16 Au   -0.00374    0.00197   -0.03085
 17 Pd    0.00101    0.00392   -0.02443
 18 Pd   -0.01448   -0.01470   -0.02094
 19 Pd    0.02373    0.02167    0.02519
 20 Pd   -0.01001    0.00159   -0.00652
 21 Au    0.00233   -0.00177   -0.00990
 22 Pd    0.00087   -0.02416   -0.01508
 23 Au   -0.02097   -0.01963   -0.01437
 24 Pd    0.00790   -0.00164    0.02396
 25 Pd   -0.00466    0.00987    0.00856
 26 Au    0.01944   -0.01392   -0.01418
 27 Pd   -0.00106   -0.00743    0.02278
 28 Pd   -0.00926    0.01987    0.03424
 29 Pd   -0.02608    0.01618   -0.02622
 30 Pd   -0.01664   -0.03282   -0.02931
 31 Pd    0.01715   -0.00489   -0.00848
 32 Pd    0.01881   -0.00680    0.02527
 33 Pd   -0.00029   -0.01764   -0.03484
 34 Pd   -0.02510   -0.00411   -0.02287
 35 Pd   -0.00055    0.00305   -0.03476
 36 Pd   -0.00286    0.01251   -0.00562
 37 Au   -0.01609    0.00933   -0.01787
 38 Pd   -0.00295    0.02338    0.01912

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.991    20.991   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     71.453    71.453   1.2% |
Hamiltonian:                                16.531     0.106   0.0% |
 Atomic:                                     3.735     2.682   0.0% |
  XC Correction:                             1.053     1.053   0.0% |
 Calculate atomic Hamiltonians:              6.114     6.114   0.1% |
 Communicate:                                0.721     0.721   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 5.795     5.795   0.1% |
LCAO initialization:                        70.747     0.733   0.0% |
 LCAO eigensolver:                          11.510     0.002   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.040     0.040   0.0% |
  Distribute overlap matrix:                 2.006     2.006   0.0% |
  Orbital Layouts:                           0.460     0.460   0.0% |
  Potential matrix:                          8.914     8.914   0.1% |
  Sum over cells:                            0.051     0.051   0.0% |
 LCAO to grid:                              54.082    54.082   0.9% |
 Set positions (LCAO WFS):                   4.421     3.097   0.1% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     0.731     0.731   0.0% |
  ST tci:                                    0.452     0.452   0.0% |
  mktci:                                     0.137     0.137   0.0% |
PWDescriptor:                                0.747     0.747   0.0% |
Redistribute:                                1.135     1.135   0.0% |
SCF-cycle:                                5845.419   118.583   2.0% ||
 Davidson:                                5010.696   889.927  14.7% |-----|
  Apply H:                                 528.708   518.706   8.5% |--|
   HMM T:                                   10.002    10.002   0.2% |
  Subspace diag:                           872.933     0.040   0.0% |
   calc_h_matrix:                          667.991   138.409   2.3% ||
    Apply H:                               529.582   519.207   8.5% |--|
     HMM T:                                 10.375    10.375   0.2% |
   diagonalize:                             17.172    17.172   0.3% |
   rotate_psi:                             187.731   187.731   3.1% ||
  calc. matrices:                         1911.532   843.433  13.9% |-----|
   Apply H:                               1068.099  1047.957  17.3% |------|
    HMM T:                                  20.142    20.142   0.3% |
  diagonalize:                             431.164   431.164   7.1% |--|
  rotate_psi:                              376.431   376.431   6.2% |-|
 Density:                                  440.363     0.007   0.0% |
  Atomic density matrices:                   1.792     1.792   0.0% |
  Mix:                                     158.441   158.441   2.6% ||
  Multipole moments:                         0.097     0.097   0.0% |
  Pseudo density:                          280.026   280.020   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              259.084     1.836   0.0% |
  Atomic:                                   38.248    17.317   0.3% |
   XC Correction:                           20.931    20.931   0.3% |
  Calculate atomic Hamiltonians:           119.313   119.313   2.0% ||
  Communicate:                               3.374     3.374   0.1% |
  Poisson:                                   1.001     1.001   0.0% |
  XC 3D grid:                               95.313    95.313   1.6% ||
 Orthonormalize:                            16.693     0.002   0.0% |
  calc_s_matrix:                             2.764     2.764   0.0% |
  inverse-cholesky:                          0.392     0.392   0.0% |
  projections:                               9.686     9.686   0.2% |
  rotate_psi_s:                              3.848     3.848   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      45.617    45.617   0.8% |
-------------------------------------------------------------------
Total:                                              6072.643 100.0%

Memory usage: 926.66 MiB
Date: Mon Mar 27 08:35:39 2023
