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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 01:26:54 2023
Arch:   x86_64
Pid:    71365
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: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.49 MiB
  Calculator: 456.46 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: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 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: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PPd                         
              Pd             Au    Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd             Pd                   
                   AAu    Pd                   
              Au    Pd       Pd    Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PPd             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 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 Au     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 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     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 Au     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)

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 01:28:52  -139.109428
iter:   2 01:29:37  -129.935139  -1.35  -1.21
iter:   3 01:30:22  -124.373991  -1.44  -1.27
iter:   4 01:31:22  -116.288356  -0.60  -1.33
iter:   5 01:32:23  -120.393374  -1.45  -1.69
iter:   6 01:33:10  -111.756178  -1.99  -1.67
iter:   7 01:33:55  -109.672050  -2.38  -1.83
iter:   8 01:34:38  -109.558799  -2.30  -1.90
iter:   9 01:35:23  -108.403413  -2.38  -1.94
iter:  10 01:36:08  -108.307527  -2.54  -2.06
iter:  11 01:36:53  -108.144164c -2.83  -2.15
iter:  12 01:37:43  -108.233227c -3.15  -2.26
iter:  13 01:38:28  -108.007818c -3.10  -2.30
iter:  14 01:39:13  -107.990204c -3.15  -2.40
iter:  15 01:39:57  -107.956470c -3.80  -2.53
iter:  16 01:40:42  -107.928005c -3.82  -2.58
iter:  17 01:41:27  -107.915870c -3.63  -2.74
iter:  18 01:42:12  -107.910798c -4.02  -2.80
iter:  19 01:42:57  -107.906456c -4.53  -2.80
iter:  20 01:43:38  -107.903910c -4.36  -2.88
iter:  21 01:44:10  -107.908889c -4.58  -3.03
iter:  22 01:44:41  -107.904847c -4.92  -3.15
iter:  23 01:45:13  -107.901994c -4.91  -3.31
iter:  24 01:45:44  -107.901928c -5.68  -3.75
iter:  25 01:46:16  -107.901870c -6.20  -3.89
iter:  26 01:46:47  -107.901994c -5.86  -3.93
iter:  27 01:47:18  -107.901851c -6.47  -4.14c
iter:  28 01:47:50  -107.901880c -7.00  -4.28c
iter:  29 01:48:22  -107.901867c -6.98  -4.41c
iter:  30 01:48:53  -107.901848c -7.31  -4.49c
iter:  31 01:49:25  -107.901875c -7.64c -4.43c

Converged after 31 iterations.

Dipole moment: (0.879592, 0.513581, -0.053656) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -171.617033
Potential:      +14.920218
External:        +0.000000
XC:             +52.567873
Entropy (-ST):   -2.093264
Local:           -2.726301
--------------------------
Free energy:   -108.948507
Extrapolated:  -107.901875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.44589    1.36914
  0   283     -0.44013    1.34398
  0   284     -0.42549    1.27790
  0   285     -0.38328    1.07425

  1   282     -0.44714    1.37450
  1   283     -0.42104    1.25728
  1   284     -0.41607    1.23390
  1   285     -0.36476    0.98178


Fermi level: -0.36841

No gap

Forces in eV/Ang:
  0 Pd    0.28510    0.04990    0.60956
  1 Pd    0.12709   -0.17182    0.21533
  2 Pd   -0.12739    0.07719   -0.27656
  3 Pd    0.03121   -0.06978   -0.11379
  4 Au   -0.01684   -0.00258   -1.01864
  5 Pd   -0.08915   -0.30466   -0.46924
  6 Au   -0.04640    0.00958   -0.09458
  7 Pd   -0.04564   -0.34046   -0.17658
  8 Au   -0.19040   -0.19546   -0.02789
  9 Pd   -0.07547   -0.12866    0.07177
 10 Au    0.28149   -0.27307    0.23066
 11 Pd    0.02051   -0.23033   -0.09187
 12 Pd    0.03771   -0.21203   -0.04587
 13 Pd    0.24312   -0.17316   -0.17483
 14 Pd   -0.15064   -0.09763    0.01224
 15 Pd   -0.15491    0.25685    0.31117
 16 Au   -0.05939    0.08789    0.25813
 17 Pd   -0.01177    0.04504    0.21614
 18 Pd    0.23886   -0.02791    0.26570
 19 Au    0.10986   -0.19101    0.68520
 20 Pd    0.01512   -0.21669   -0.04127
 21 Pd    0.06238   -0.04118    0.04444
 22 Pd   -0.13857    0.01593   -0.04469
 23 Pd   -0.09690    0.12338   -0.30120
 24 Pd    0.06947    0.09291    0.11690
 25 Pd   -0.04495   -0.03285    0.10038
 26 Pd   -0.05494    0.20497   -0.17269
 27 Pd   -0.08381    0.20337   -0.31330
 28 Pd   -0.13907    0.31090   -0.08688
 29 Au   -0.05679    0.54075    0.06348
 30 Pd    0.16558    0.20939    0.10265
 31 Pd   -0.11687    0.09661    0.05855
 32 Pd    0.09852    0.16472   -0.03350
 33 Pd   -0.22395    0.00116    0.09752
 34 Au    0.16866    0.14601    0.47207
 35 Pd    0.32612    0.09307   -0.00383
 36 Pd    0.02763    0.03523   -0.10990
 37 Pd   -0.38332   -0.05868   -0.35434

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308159    0.004990   10.129970    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087190    2.181030   10.090547    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574661    4.037774   10.860583    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795689    1.824866   10.876861    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.277964    3.663428   11.605601    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475902    1.435009   11.660540    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.967258    3.298276   12.517232    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172502    1.065060   12.509032    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.670944    2.911403   13.343126    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887604    0.719872   13.353092    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.410381    2.537273   14.188206    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589451    0.343336   14.155953    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078252    2.177009   14.979778    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303961   -0.017316   14.966882    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777504    1.822080   15.804814    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571909    4.055740   15.834708    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.478877    1.474263   16.648629    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278472    3.668190   16.644430    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200951    1.096315   17.468612    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.982884    3.278217   17.510561    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896663    0.711068   18.257140    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696222    2.926832   18.265710    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573543    0.367962   19.076022    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372543    2.576919   19.050371    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876261    4.405715   10.080704    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659651    6.591351   10.079052    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376738    6.248765   10.870971    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.066100    5.882236   11.676134    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752823    5.526620   12.518001    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.479138    5.183236   13.352263    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.193623    4.783732   14.175405    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652460    6.604297   14.990220    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879166    4.412896   14.981015    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.359837    6.228383   15.813343    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.091347    5.876499   16.670023    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.799342    5.504837   17.441658    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487579    5.132684   18.250276    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.138733    4.756925   19.045057    ( 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 01:50:15  -115.197472  -1.31
iter:   2 01:50:47  -119.632313  -1.47  -1.79
iter:   3 01:51:18  -113.959211  -1.77  -1.72
iter:   4 01:51:49  -108.824882  -2.44  -1.88
iter:   5 01:52:20  -108.571824  -2.75  -2.31
iter:   6 01:52:53  -108.344872  -3.18  -2.35
iter:   7 01:53:26  -108.332565c -3.37  -2.54
iter:   8 01:53:59  -108.240164c -3.66  -2.56
iter:   9 01:54:33  -108.231133c -4.01  -2.83
iter:  10 01:55:06  -108.227277c -4.46  -2.94
iter:  11 01:55:38  -108.222260c -4.45  -3.04
iter:  12 01:56:10  -108.222725c -4.53  -3.19
iter:  13 01:56:43  -108.222066c -5.05  -3.30
iter:  14 01:57:15  -108.221267c -5.36  -3.42
iter:  15 01:57:47  -108.221086c -5.03  -3.50
iter:  16 01:58:20  -108.221000c -5.35  -3.64
iter:  17 01:58:53  -108.220851c -5.79  -3.59
iter:  18 01:59:25  -108.220680c -6.05  -3.75
iter:  19 01:59:57  -108.220571c -5.71  -3.84
iter:  20 02:00:30  -108.220619c -6.60  -3.99
iter:  21 02:01:03  -108.220469c -6.46  -4.04c
iter:  22 02:01:36  -108.220548c -6.66  -4.11c
iter:  23 02:02:08  -108.220426c -6.66  -4.16c
iter:  24 02:02:40  -108.220522c -6.78  -4.22c
iter:  25 02:03:18  -108.220544c -6.93  -4.45c
iter:  26 02:03:52  -108.220500c -7.17  -4.48c
iter:  27 02:04:25  -108.220557c -7.09  -4.58c
iter:  28 02:04:58  -108.220516c -7.43c -4.66c

Converged after 28 iterations.

Dipole moment: (1.951805, 0.969640, -0.104965) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -178.075994
Potential:      +20.389098
External:        +0.000000
XC:             +53.249541
Entropy (-ST):   -2.093576
Local:           -2.736374
--------------------------
Free energy:   -109.267304
Extrapolated:  -108.220516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.46072    1.38792
  0   283     -0.44431    1.31612
  0   284     -0.43333    1.26585
  0   285     -0.38920    1.05173

  1   282     -0.45231    1.35166
  1   283     -0.42884    1.24487
  1   284     -0.41884    1.19733
  1   285     -0.37198    0.96571


Fermi level: -0.37885

No gap

Forces in eV/Ang:
  0 Pd    0.18532    0.00674    0.19384
  1 Pd    0.16902   -0.13614    0.03273
  2 Pd   -0.04559    0.03797   -0.01707
  3 Pd    0.02121   -0.01961   -0.09262
  4 Au   -0.19605    0.02072   -0.36444
  5 Pd   -0.07808    0.06345   -0.20046
  6 Au   -0.16111    0.05581    0.03218
  7 Pd   -0.06163    0.12799    0.01754
  8 Au    0.22777    0.04019   -0.00715
  9 Pd   -0.07354    0.08266   -0.03477
 10 Au   -0.01776    0.15987   -0.19483
 11 Pd    0.14449    0.06290    0.00381
 12 Pd    0.07059    0.04108    0.05579
 13 Pd   -0.00617   -0.07023    0.09600
 14 Pd   -0.05054    0.02565    0.01728
 15 Pd   -0.02455   -0.02574   -0.07443
 16 Au    0.00361   -0.09956   -0.09269
 17 Pd    0.12772    0.00672   -0.08687
 18 Pd    0.07746    0.00641    0.14659
 19 Au    0.09661   -0.00088    0.31945
 20 Pd    0.04215   -0.09111    0.06218
 21 Pd   -0.03469   -0.01620    0.09102
 22 Pd   -0.12543    0.03849    0.04438
 23 Pd   -0.06425    0.06251   -0.05594
 24 Pd    0.03380   -0.01341    0.04930
 25 Pd    0.10542   -0.04524   -0.00078
 26 Pd   -0.08529    0.06102   -0.15993
 27 Pd   -0.18390   -0.08944   -0.10045
 28 Pd   -0.01075   -0.05617   -0.00215
 29 Au    0.02722   -0.32486   -0.05114
 30 Pd   -0.00793   -0.03148   -0.01396
 31 Pd   -0.09554    0.05222    0.04130
 32 Pd   -0.03614   -0.01918    0.11793
 33 Pd    0.04981    0.01293    0.03187
 34 Au    0.20399    0.06097    0.17898
 35 Pd    0.09181   -0.00525    0.07945
 36 Pd   -0.03414    0.05006    0.05584
 37 Pd   -0.28349   -0.02754   -0.08007

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.338873    0.007270   10.171261    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111290    2.159574   10.100827    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565420    4.044620   10.850386    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799163    1.820450   10.862355    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.253855    3.665848   11.531719    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463873    1.433683   11.622582    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.946487    3.305280   12.518325    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163735    1.070455   12.505947    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692774    2.910490   13.341444    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876525    0.726041   13.351017    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.416528    2.548491   14.171529    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607458    0.344133   14.153708    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087865    2.175716   14.985147    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.310375   -0.030873   14.973299    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766982    1.822296   15.807256    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564391    4.060201   15.834903    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.477564    1.464858   16.645063    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293509    3.670326   16.640330    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217312    1.096265   17.494090    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.997754    3.272488   17.569209    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902185    0.693716   18.263415    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693880    2.923668   18.277981    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554357    0.373066   19.080053    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361952    2.588079   19.034767    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882378    4.406834   10.090084    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671026    6.584935   10.081912    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.364848    6.262148   10.846624    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.041482    5.877450   11.654812    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747434    5.529007   12.515185    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.480744    5.160025   13.347972    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197542    4.786105   14.176745    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.637511    6.613430   14.996919    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877713    4.415435   14.994234    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.359245    6.229975   15.820052    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.120883    5.888142   16.705477    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.820001    5.506943   17.451115    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484281    5.139752   18.253766    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.093303    4.751881   19.024982    ( 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 02:05:49  -111.081875  -1.75
iter:   2 02:06:22  -111.424787  -1.87  -1.97
iter:   3 02:06:54  -111.200781  -2.28  -2.05
iter:   4 02:07:35  -108.529241  -2.90  -1.99
iter:   5 02:08:08  -108.393341  -3.73  -2.56
iter:   6 02:08:45  -108.379680c -3.79  -2.79
iter:   7 02:09:19  -108.363236c -4.42  -2.80
iter:   8 02:09:52  -108.353876c -3.98  -2.95
iter:   9 02:10:24  -108.351166c -4.48  -3.14
iter:  10 02:10:57  -108.349888c -5.03  -3.24
iter:  11 02:11:29  -108.348890c -4.81  -3.35
iter:  12 02:12:02  -108.349252c -5.19  -3.49
iter:  13 02:12:37  -108.349013c -5.52  -3.63
iter:  14 02:13:09  -108.348662c -5.80  -3.66
iter:  15 02:13:42  -108.348622c -5.71  -3.70
iter:  16 02:14:14  -108.348495c -6.04  -3.91
iter:  17 02:14:47  -108.348502c -6.21  -3.95
iter:  18 02:15:20  -108.348410c -6.43  -4.06c
iter:  19 02:15:55  -108.348440c -6.88  -4.16c
iter:  20 02:16:27  -108.348464c -6.55  -4.20c
iter:  21 02:16:59  -108.348334c -7.06  -4.24c
iter:  22 02:17:39  -108.348422c -7.06  -4.33c
iter:  23 02:18:24  -108.348427c -7.19  -4.59c
iter:  24 02:19:07  -108.348445c -7.49c -4.84c

Converged after 24 iterations.

Dipole moment: (2.181263, 1.493481, -0.165028) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -181.765490
Potential:      +23.341629
External:        +0.000000
XC:             +53.838995
Entropy (-ST):   -2.080721
Local:           -2.723220
--------------------------
Free energy:   -109.388805
Extrapolated:  -108.348445

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.47487    1.39736
  0   283     -0.45418    1.30682
  0   284     -0.44195    1.25044
  0   285     -0.40376    1.06482

  1   282     -0.45939    1.33021
  1   283     -0.44034    1.24291
  1   284     -0.42599    1.17429
  1   285     -0.37834    0.93790


Fermi level: -0.39077

No gap

Forces in eV/Ang:
  0 Pd    0.09882   -0.02857   -0.05019
  1 Pd    0.13429   -0.06165   -0.03392
  2 Pd   -0.04971    0.00716   -0.03618
  3 Pd    0.00486    0.05712   -0.00425
  4 Au   -0.07490   -0.02058   -0.21628
  5 Pd   -0.03439    0.08050   -0.10298
  6 Au   -0.02664    0.04684    0.05914
  7 Pd   -0.06247    0.14869    0.15759
  8 Au   -0.05790   -0.01098   -0.04706
  9 Pd    0.06236    0.02804    0.00059
 10 Au    0.06485    0.04188   -0.10736
 11 Pd   -0.01038    0.00845   -0.04219
 12 Pd   -0.02755    0.08351    0.09228
 13 Pd   -0.07153    0.06121    0.05157
 14 Pd    0.01910    0.03138    0.00961
 15 Pd    0.05228   -0.08261   -0.03733
 16 Au    0.05789   -0.02139   -0.12122
 17 Pd    0.08711   -0.03946   -0.17354
 18 Pd    0.00775    0.08076    0.07981
 19 Au    0.01559    0.05864    0.15356
 20 Pd    0.02643    0.01471    0.07224
 21 Pd    0.01037   -0.01570    0.04032
 22 Pd   -0.03989    0.04598    0.03559
 23 Pd   -0.07561   -0.00664   -0.01855
 24 Pd   -0.00090   -0.06178    0.01976
 25 Pd    0.10595   -0.03136   -0.00842
 26 Pd   -0.06590    0.01534   -0.03995
 27 Pd   -0.13844   -0.09539    0.02339
 28 Pd   -0.02308   -0.08229    0.04810
 29 Au    0.06974    0.00404   -0.07363
 30 Pd   -0.03063   -0.01270    0.00079
 31 Pd    0.04668   -0.04013   -0.03525
 32 Pd   -0.03508   -0.09691    0.08706
 33 Pd    0.08527   -0.03824   -0.06917
 34 Au    0.08742    0.00010    0.08066
 35 Pd    0.01242   -0.06200    0.10585
 36 Pd   -0.07620   -0.01746    0.03660
 37 Pd   -0.14788    0.01125    0.06222

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.373090    0.004744   10.192741    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.145308    2.137257   10.103913    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551362    4.050178   10.835527    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802041    1.826058   10.853078    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.230797    3.663758   11.447264    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451506    1.440490   11.581333    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.931942    3.315923   12.526404    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149271    1.090320   12.525920    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690897    2.905171   13.332946    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.879745    0.731133   13.351317    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.434002    2.555704   14.150982    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614584    0.342035   14.144651    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088713    2.184519   15.001128    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306313   -0.030586   14.981377    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.762558    1.825637   15.810076    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566414    4.053746   15.834333    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484907    1.458618   16.628935    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313756    3.665973   16.615198    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230040    1.108239   17.522619    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.008885    3.275733   17.631433    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909082    0.684351   18.276803    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695410    2.919099   18.290643    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.536998    0.382796   19.086686    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343771    2.594275   19.019703    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886226    4.399350   10.099415    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691927    6.576572   10.083591    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.348247    6.274106   10.826292    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.007292    5.863840   11.643355    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739087    5.522522   12.519867    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.491316    5.158691   13.335658    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197356    4.788682   14.179173    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.635832    6.613079   14.995562    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873240    4.404371   15.013269    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.368450    6.224839   15.814108    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.150885    5.895972   16.742164    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.836881    5.499888   17.471782    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471446    5.140929   18.259236    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.043056    4.750304   19.019421    ( 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 02:20:18  -110.234004  -1.78
iter:   2 02:21:01  -109.987744  -2.02  -2.05
iter:   3 02:21:44  -109.914701  -2.57  -2.17
iter:   4 02:22:28  -108.599178  -3.05  -2.10
iter:   5 02:23:12  -108.446365  -3.82  -2.51
iter:   6 02:23:57  -108.441084c -4.02  -2.87
iter:   7 02:24:41  -108.432953c -4.36  -2.92
iter:   8 02:25:28  -108.427469c -4.10  -3.03
iter:   9 02:26:13  -108.426639c -4.68  -3.23
iter:  10 02:26:56  -108.435821c -4.81  -3.33
iter:  11 02:27:37  -108.424667c -4.80  -3.08
iter:  12 02:28:21  -108.425020c -5.30  -3.55
iter:  13 02:29:04  -108.424131c -5.62  -3.64
iter:  14 02:29:48  -108.423956c -5.56  -3.73
iter:  15 02:30:32  -108.423937c -5.80  -3.89
iter:  16 02:31:16  -108.424007c -6.19  -3.98
iter:  17 02:32:04  -108.423871c -6.46  -4.08c
iter:  18 02:32:48  -108.423853c -6.40  -3.89
iter:  19 02:33:30  -108.423865c -6.80  -4.29c
iter:  20 02:34:13  -108.423812c -6.88  -4.37c
iter:  21 02:34:56  -108.423854c -7.26  -4.44c
iter:  22 02:35:40  -108.423871c -7.20  -4.58c
iter:  23 02:36:24  -108.423978c -7.33  -4.79c
iter:  24 02:37:07  -108.423898c -7.79c -4.59c

Converged after 24 iterations.

Dipole moment: (1.379679, 1.781848, -0.197941) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -186.217339
Potential:      +26.940696
External:        +0.000000
XC:             +54.604301
Entropy (-ST):   -2.060528
Local:           -2.721292
--------------------------
Free energy:   -109.454162
Extrapolated:  -108.423898

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49160    1.40677
  0   283     -0.47130    1.31874
  0   284     -0.45422    1.24006
  0   285     -0.42251    1.08610

  1   282     -0.46976    1.31180
  1   283     -0.45294    1.23401
  1   284     -0.43829    1.16370
  1   285     -0.38757    0.91183


Fermi level: -0.40525

No gap

Forces in eV/Ang:
  0 Pd    0.03597   -0.03356   -0.06576
  1 Pd    0.03876   -0.00758   -0.00857
  2 Pd   -0.01981   -0.01310   -0.00474
  3 Pd   -0.00153    0.05620    0.02642
  4 Au    0.04407   -0.06848   -0.08564
  5 Pd    0.03912    0.02483    0.00279
  6 Au   -0.04105   -0.01327    0.02704
  7 Pd    0.03055   -0.00426    0.03902
  8 Au   -0.00793    0.03987    0.00013
  9 Pd   -0.01385    0.01125    0.01203
 10 Au   -0.11098    0.05583   -0.09808
 11 Pd   -0.03028    0.07441   -0.06702
 12 Pd    0.02279    0.00963    0.09079
 13 Pd   -0.03096    0.02408    0.04596
 14 Pd    0.04395   -0.00229    0.05636
 15 Pd    0.07844   -0.06649   -0.07011
 16 Au    0.03230   -0.01253   -0.04331
 17 Pd    0.02405    0.00806   -0.03168
 18 Pd    0.00226    0.04136    0.01329
 19 Au   -0.04965    0.06999    0.03820
 20 Pd   -0.00624    0.05624    0.00018
 21 Pd    0.02366   -0.03087   -0.02331
 22 Pd    0.04314   -0.00000   -0.03272
 23 Pd   -0.04442   -0.04885   -0.01624
 24 Pd   -0.05009   -0.02398   -0.00255
 25 Pd   -0.02123    0.01918    0.03649
 26 Pd    0.02051   -0.02169    0.00319
 27 Pd   -0.00474   -0.00450    0.02974
 28 Pd   -0.02473    0.00882    0.05102
 29 Au    0.00516   -0.01305   -0.07607
 30 Pd    0.00233    0.03107   -0.00907
 31 Pd    0.05000   -0.06822    0.00815
 32 Pd   -0.01289   -0.02483    0.07322
 33 Pd    0.06665   -0.01869   -0.01523
 34 Au   -0.03653   -0.00257    0.01904
 35 Pd   -0.03753   -0.03784    0.03548
 36 Pd   -0.04077   -0.04016   -0.03674
 37 Pd   -0.01792    0.02651    0.08373

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.387099    0.000508   10.193663    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.158699    2.129975   10.104820    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.545206    4.050390   10.830536    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802754    1.833421   10.853102    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.229851    3.655260   11.412296    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452698    1.443850   11.569579    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.922560    3.316929   12.531052    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149371    1.093105   12.533819    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690551    2.908307   13.331097    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.877718    0.733548   13.352886    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.425296    2.563845   14.134631    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613649    0.349983   14.134379    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.092404    2.186708   15.015446    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302932   -0.029070   14.988446    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765818    1.825751   15.817624    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575293    4.045518   15.826680    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.489978    1.455480   16.621044    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321641    3.666368   16.606784    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.234637    1.115488   17.532358    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.006440    3.283855   17.654303    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910113    0.687457   18.279771    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698576    2.914144   18.291303    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.537053    0.385107   19.084198    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.333834    2.590737   19.012838    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881572    4.395337   10.101929    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694135    6.576700   10.088804    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.346472    6.275362   10.820493    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.998055    5.860877   11.642304    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.733694    5.523371   12.526487    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.493961    5.156788   13.323959    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198349    4.793696   14.178944    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.640148    6.605706   14.996913    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870990    4.399857   15.026652    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377603    6.221693   15.811855    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.154916    5.898430   16.755485    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.838048    5.494359   17.480761    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463864    5.136915   18.255812    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.026768    4.752668   19.026001    ( 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 02:38:11  -108.664098  -2.57
iter:   2 02:38:54  -108.806628  -2.87  -2.52
iter:   3 02:39:37  -108.850576c -3.27  -2.50
iter:   4 02:40:21  -108.453454  -3.78  -2.38
iter:   5 02:41:00  -108.449008  -4.58  -3.15
iter:   6 02:41:44  -108.447524c -4.92  -3.27
iter:   7 02:42:29  -108.445873c -4.78  -3.37
iter:   8 02:43:13  -108.445620c -5.27  -3.60
iter:   9 02:43:58  -108.445086c -5.55  -3.69
iter:  10 02:44:43  -108.445122c -5.69  -3.76
iter:  11 02:45:30  -108.446154c -5.75  -3.81
iter:  12 02:46:15  -108.445017c -6.29  -3.73
iter:  13 02:47:01  -108.445059c -6.44  -4.11c
iter:  14 02:47:46  -108.444975c -6.40  -4.24c
iter:  15 02:48:32  -108.444943c -6.72  -4.39c
iter:  16 02:49:16  -108.444941c -7.06  -4.50c
iter:  17 02:50:00  -108.444890c -7.42c -4.63c

Converged after 17 iterations.

Dipole moment: (0.883090, 1.985316, -0.221185) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -187.378778
Potential:      +27.852531
External:        +0.000000
XC:             +54.823618
Entropy (-ST):   -2.054014
Local:           -2.715254
--------------------------
Free energy:   -109.471897
Extrapolated:  -108.444890

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49628    1.40872
  0   283     -0.47735    1.32695
  0   284     -0.45788    1.23742
  0   285     -0.42682    1.08651

  1   282     -0.47274    1.30618
  1   283     -0.45584    1.22780
  1   284     -0.44137    1.15818
  1   285     -0.39111    0.90848


Fermi level: -0.40947

No gap

Forces in eV/Ang:
  0 Pd   -0.00652   -0.01701   -0.03910
  1 Pd    0.00476   -0.00555   -0.01992
  2 Pd    0.00211   -0.00161    0.00278
  3 Pd    0.01386    0.01752    0.05057
  4 Au    0.04054   -0.03446   -0.04153
  5 Pd    0.04096   -0.01059    0.00565
  6 Au   -0.00647   -0.01110    0.03720
  7 Pd    0.01274   -0.02683    0.01438
  8 Au   -0.07573    0.04256   -0.00674
  9 Pd   -0.00249    0.01210    0.02443
 10 Au    0.00687    0.01610   -0.04396
 11 Pd   -0.04160    0.03028   -0.03710
 12 Pd   -0.02002   -0.01567    0.03505
 13 Pd    0.00262    0.03640    0.02775
 14 Pd    0.02224   -0.01105    0.03618
 15 Pd    0.04082   -0.00901   -0.02775
 16 Au    0.03470    0.00030   -0.03497
 17 Pd   -0.01463    0.00879    0.01986
 18 Pd   -0.00748   -0.00850   -0.00162
 19 Au   -0.02955    0.04451    0.02330
 20 Pd   -0.01009    0.01801   -0.01606
 21 Pd   -0.00793   -0.01173   -0.04284
 22 Pd    0.02869   -0.02580   -0.02588
 23 Pd    0.00257   -0.03140   -0.00541
 24 Pd   -0.04333   -0.00026    0.01364
 25 Pd   -0.01900    0.00812    0.04636
 26 Pd    0.02607   -0.01800    0.00795
 27 Pd    0.03589    0.01778    0.01631
 28 Pd   -0.02697   -0.00648    0.03508
 29 Au    0.01942    0.03565   -0.06615
 30 Pd   -0.00941    0.02083   -0.01722
 31 Pd    0.03864   -0.05006    0.03443
 32 Pd   -0.00023   -0.00240    0.04160
 33 Pd    0.01235   -0.00540   -0.01578
 34 Au   -0.03535    0.00765    0.00439
 35 Pd   -0.01927   -0.00858   -0.00708
 36 Pd   -0.00935   -0.02042   -0.05638
 37 Pd   -0.00307    0.01740    0.06886

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.394794   -0.004064   10.190128    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.167840    2.124020   10.102347    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.542036    4.050750   10.828178    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805579    1.839407   10.860153    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.233443    3.646232   11.384633    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458669    1.444385   11.562291    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.915688    3.316456   12.539616    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150366    1.091856   12.540442    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.679972    2.916619   13.328825    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876019    0.737415   13.357207    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.423330    2.571483   14.118231    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608011    0.358644   14.123767    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091314    2.185824   15.028209    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301691   -0.023092   14.997022    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770194    1.824377   15.826873    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585495    4.040115   15.818334    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.498045    1.453135   16.610635    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324458    3.667819   16.604691    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.236478    1.117697   17.538513    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.001887    3.294588   17.672723    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909543    0.690557   18.279490    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698388    2.909865   18.285925    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.539978    0.382622   19.079626    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.328833    2.584943   19.008054    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873060    4.393185   10.105959    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693730    6.577349   10.098517    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.348559    6.273949   10.817227    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.997078    5.861185   11.643244    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.726669    5.521904   12.535105    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.498876    5.158980   13.307453    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197147    4.798974   14.176040    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.647358    6.594941   15.003309    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869519    4.396944   15.040718    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384237    6.219399   15.808362    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.153786    5.901495   16.764683    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.836834    5.490315   17.484877    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458371    5.132396   18.245976    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.015113    4.756182   19.039032    ( 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 02:51:08  -108.532175  -2.66
iter:   2 02:51:53  -109.344655  -3.10  -2.78
iter:   3 02:52:38  -108.503636  -3.38  -2.23
iter:   4 02:53:24  -108.459982  -4.17  -2.90
iter:   5 02:54:10  -108.460385c -4.65  -3.31
iter:   6 02:54:56  -108.458615c -4.95  -3.37
iter:   7 02:55:38  -108.458425c -5.02  -3.51
iter:   8 02:56:31  -108.458084c -5.39  -3.68
iter:   9 02:57:25  -108.458026c -5.69  -3.83
iter:  10 02:58:09  -108.458098c -5.84  -3.74
iter:  11 02:58:56  -108.457954c -5.92  -3.86
iter:  12 02:59:41  -108.457724c -6.43  -4.14c
iter:  13 03:00:26  -108.457824c -6.61  -4.23c
iter:  14 03:01:11  -108.457772c -6.54  -4.37c
iter:  15 03:01:57  -108.457830c -7.04  -4.54c
iter:  16 03:02:43  -108.457769c -7.38  -4.50c
iter:  17 03:03:29  -108.457779c -7.45c -4.57c

Converged after 17 iterations.

Dipole moment: (0.179831, 1.996962, -0.220183) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -188.176539
Potential:      +28.510509
External:        +0.000000
XC:             +54.946731
Entropy (-ST):   -2.050350
Local:           -2.713304
--------------------------
Free energy:   -109.482954
Extrapolated:  -108.457779

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49852    1.41193
  0   283     -0.47993    1.33195
  0   284     -0.45880    1.23487
  0   285     -0.42605    1.07547

  1   282     -0.47433    1.30679
  1   283     -0.45608    1.22199
  1   284     -0.44194    1.15379
  1   285     -0.39261    0.90865


Fermi level: -0.41093

No gap

Forces in eV/Ang:
  0 Pd   -0.02190   -0.00015   -0.01190
  1 Pd   -0.00251   -0.00967   -0.00819
  2 Pd    0.01073   -0.00024   -0.00883
  3 Pd    0.00753   -0.01839    0.03133
  4 Au    0.03479    0.00610   -0.01719
  5 Pd    0.00988   -0.01925    0.01139
  6 Au   -0.02327   -0.00946    0.01147
  7 Pd    0.00843   -0.03694   -0.02442
  8 Au   -0.01742    0.02320    0.02453
  9 Pd   -0.01368   -0.00919    0.04168
 10 Au    0.02985   -0.00425   -0.00494
 11 Pd   -0.00139    0.01785   -0.00839
 12 Pd   -0.00894   -0.02017    0.00936
 13 Pd    0.02470   -0.00066   -0.00793
 14 Pd   -0.01473   -0.00168   -0.00734
 15 Pd    0.00107    0.01072   -0.02499
 16 Au    0.00417    0.02079   -0.01315
 17 Pd   -0.00846    0.00724    0.03352
 18 Pd    0.00737   -0.01899   -0.00524
 19 Au   -0.02609   -0.00434    0.00851
 20 Pd   -0.00906   -0.00297   -0.00951
 21 Pd   -0.00495   -0.00689   -0.03916
 22 Pd   -0.00306   -0.01306   -0.02096
 23 Pd    0.01877   -0.01064   -0.00411
 24 Pd   -0.01642    0.00526    0.02006
 25 Pd   -0.01228   -0.00187    0.03837
 26 Pd    0.02885   -0.00175   -0.01623
 27 Pd    0.03078    0.02224    0.01283
 28 Pd   -0.01089    0.01258    0.02305
 29 Au    0.00248    0.03340   -0.01840
 30 Pd    0.00678    0.02162   -0.00171
 31 Pd    0.00910   -0.00465    0.00439
 32 Pd   -0.01896    0.00966    0.01555
 33 Pd   -0.01139    0.01220   -0.03283
 34 Au   -0.02407   -0.01155   -0.00426
 35 Pd   -0.00211    0.00903   -0.02078
 36 Pd    0.01733   -0.00751   -0.03655
 37 Pd   -0.00499    0.00292    0.03008

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.775    16.775   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     80.068    80.068   1.4% ||
Hamiltonian:                                13.501     0.076   0.0% |
 Atomic:                                     3.650     2.788   0.0% |
  XC Correction:                             0.862     0.862   0.0% |
 Calculate atomic Hamiltonians:              6.008     6.008   0.1% |
 Communicate:                                0.032     0.032   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.044     0.044   0.0% |
 XC 3D grid:                                 3.690     3.690   0.1% |
LCAO initialization:                        59.739     0.403   0.0% |
 LCAO eigensolver:                           4.002     0.003   0.0% |
  Calculate projections:                     0.027     0.027   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.267     0.267   0.0% |
  Potential matrix:                          3.632     3.632   0.1% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                              54.277    54.277   0.9% |
 Set positions (LCAO WFS):                   1.057     0.221   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.552     0.552   0.0% |
  ST tci:                                    0.217     0.217   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.653     0.653   0.0% |
Redistribute:                                0.216     0.216   0.0% |
SCF-cycle:                                5608.872   317.947   5.5% |-|
 Davidson:                                4547.943   895.374  15.4% |-----|
  Apply H:                                 499.114   489.414   8.4% |--|
   HMM T:                                    9.700     9.700   0.2% |
  Subspace diag:                           798.811     0.037   0.0% |
   calc_h_matrix:                          597.766   113.897   2.0% ||
    Apply H:                               483.869   473.629   8.2% |--|
     HMM T:                                 10.239    10.239   0.2% |
   diagonalize:                             21.159    21.159   0.4% |
   rotate_psi:                             179.849   179.849   3.1% ||
  calc. matrices:                         1715.727   735.021  12.7% |----|
   Apply H:                                980.705   961.082  16.5% |------|
    HMM T:                                  19.624    19.624   0.3% |
  diagonalize:                             323.415   323.415   5.6% |-|
  rotate_psi:                              315.502   315.502   5.4% |-|
 Density:                                  442.374     0.007   0.0% |
  Atomic density matrices:                   1.598     1.598   0.0% |
  Mix:                                     180.876   180.876   3.1% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          259.786   259.779   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              285.043     1.770   0.0% |
  Atomic:                                   54.846    35.256   0.6% |
   XC Correction:                           19.590    19.590   0.3% |
  Calculate atomic Hamiltonians:           139.992   139.992   2.4% ||
  Communicate:                               0.702     0.702   0.0% |
  Poisson:                                   1.034     1.034   0.0% |
  XC 3D grid:                               86.700    86.700   1.5% ||
 Orthonormalize:                            15.565     0.003   0.0% |
  calc_s_matrix:                             2.285     2.285   0.0% |
  inverse-cholesky:                          0.328     0.328   0.0% |
  projections:                               9.125     9.125   0.2% |
  rotate_psi_s:                              3.824     3.824   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.330    30.330   0.5% |
-------------------------------------------------------------------
Total:                                              5810.156 100.0%

Memory usage: 899.06 MiB
Date: Mon Mar 27 03:03:44 2023
