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

User:   lacmarco@node495.cluster
Date:   Mon Mar 27 04:06:13 2023
Arch:   x86_64
Pid:    30820
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: -8766591.846592

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: 176.14 MiB
  Calculator: 464.56 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: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 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: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Pd      Au     Pd          
              Au      Pd     Au                
        Au             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Au                   
             Au     Pd             Pd          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Au                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 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)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:08:19  -144.989572
iter:   2 04:09:12  -138.079746  -1.29  -1.20
iter:   3 04:10:02  -144.725134  -1.51  -1.25
iter:   4 04:10:51  -130.841215  -1.46  -1.23
iter:   5 04:11:42  -123.780935  -0.70  -1.32
iter:   6 04:12:32  -118.767649  -1.47  -1.61
iter:   7 04:13:24  -114.910822  -2.03  -1.77
iter:   8 04:14:14  -112.994773  -1.93  -1.82
iter:   9 04:15:04  -113.537842  -2.33  -1.94
iter:  10 04:15:56  -112.125617  -2.53  -1.98
iter:  11 04:16:47  -112.081041  -3.03  -2.13
iter:  12 04:17:39  -111.919226c -2.95  -2.17
iter:  13 04:18:29  -111.835669c -3.28  -2.25
iter:  14 04:19:19  -111.719288c -2.94  -2.35
iter:  15 04:20:11  -111.681949c -3.44  -2.55
iter:  16 04:21:01  -111.731307c -3.97  -2.76
iter:  17 04:21:53  -111.671469c -4.05  -2.62
iter:  18 04:22:43  -111.661996c -3.93  -2.89
iter:  19 04:23:34  -111.663421c -4.46  -3.11
iter:  20 04:24:25  -111.660617c -4.94  -3.17
iter:  21 04:25:17  -111.660942c -5.07  -3.26
iter:  22 04:26:07  -111.659511c -5.26  -3.36
iter:  23 04:26:59  -111.661124c -5.59  -3.38
iter:  24 04:27:49  -111.659170c -5.67  -3.44
iter:  25 04:28:40  -111.659446c -5.75  -3.76
iter:  26 04:29:32  -111.659173c -6.36  -3.93
iter:  27 04:30:22  -111.659077c -6.34  -4.05c
iter:  28 04:31:13  -111.658717c -6.54  -4.16c
iter:  29 04:32:03  -111.659624c -6.74  -4.27c
iter:  30 04:32:55  -111.658724c -6.81  -4.02c
iter:  31 04:33:45  -111.658749c -7.29  -4.45c
iter:  32 04:34:36  -111.658767c -7.43c -4.57c

Converged after 32 iterations.

Dipole moment: (-1.059289, -0.864131, 0.054666) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -184.494588
Potential:      +23.125292
External:        +0.000000
XC:             +53.334026
Entropy (-ST):   -2.111255
Local:           -2.567870
--------------------------
Free energy:   -112.714395
Extrapolated:  -111.658767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45292    1.55704
  0   288     -0.39989    1.34818
  0   289     -0.37057    1.21346
  0   290     -0.35697    1.14771

  1   287     -0.41578    1.41600
  1   288     -0.38657    1.28836
  1   289     -0.35932    1.15918
  1   290     -0.33242    1.02604


Fermi level: -0.32721

No gap

Forces in eV/Ang:
  0 Pd    0.18224    0.04764    0.55719
  1 Au    0.02016   -0.00259   -0.04059
  2 Pd    0.03547    0.12873   -0.04733
  3 Pd    0.10947   -0.02203    0.00364
  4 Pd   -0.08099    0.14546   -0.32284
  5 Pd   -0.01821   -0.15830   -0.43194
  6 Pd   -0.09357    0.18336   -0.08735
  7 Pd   -0.10126   -0.20692   -0.17957
  8 Au   -0.16893    0.01154   -0.08250
  9 Pd    0.01036   -0.22715   -0.03991
 10 Au    0.00593   -0.00216    0.03420
 11 Pd   -0.03496   -0.29883    0.07853
 12 Au    0.07362   -0.17800   -0.20292
 13 Pd    0.00134   -0.25809   -0.13400
 14 Pd    0.21205   -0.06083   -0.11442
 15 Pd   -0.05992    0.17058    0.22681
 16 Pd   -0.01141    0.17991   -0.10785
 17 Pd   -0.27145   -0.04027    0.23525
 18 Pd    0.08912    0.11555    0.24916
 19 Au    0.11594    0.00326    0.79019
 20 Au   -0.17139   -0.08086    0.47066
 21 Pd    0.17607    0.17075   -0.08970
 22 Au   -0.32542    0.20627    0.55989
 23 Pd    0.05932    0.24463   -0.24717
 24 Pd    0.02736    0.12021    0.21428
 25 Pd    0.03727   -0.18264    0.17953
 26 Pd   -0.03801    0.01909    0.06457
 27 Pd   -0.13014   -0.08153   -0.23280
 28 Pd   -0.07563    0.12799   -0.04929
 29 Pd    0.06933    0.29112   -0.04925
 30 Pd    0.01778    0.28441   -0.20348
 31 Pd   -0.01582   -0.22816   -0.20166
 32 Pd    0.19337    0.20804   -0.25325
 33 Pd   -0.12405   -0.13152   -0.39898
 34 Au    0.08181   -0.09842   -0.34275
 35 Pd    0.33369   -0.05595    0.22499
 36 Pd   -0.04187   -0.29471   -0.06172
 37 Pd   -0.22873   -0.14041   -0.10356
 38 Au    0.14330    0.08831    0.12759

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297873    0.004764   10.124733    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076498    2.197953   10.064955    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590947    4.042928   10.883506    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803515    1.829640   10.888603    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271549    3.678232   11.675180    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482995    1.449645   11.664270    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962541    3.315654   12.517955    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166939    1.078414   12.508732    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.673091    2.932103   13.337664    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896187    0.710022   13.341924    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382825    2.564365   14.168561    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583904    0.336485   14.172994    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.081844    2.180412   14.964074    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279783   -0.025809   14.970965    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813772    1.825760   15.792148    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581408    4.047113   15.826271    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483675    1.483466   16.612031    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.252504    3.659660   16.646341    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185977    1.110661   17.466957    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.983492    3.297644   17.521061    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.878012    0.724651   18.308333    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707590    2.948024   18.252296    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.554858    0.386995   19.136481    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388165    2.589044   19.055774    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872050    4.408445   10.090442    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667874    6.576372   10.086967    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378432    6.230176   10.894696    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.061467    5.853746   11.684184    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.759167    5.508329   12.521760    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491749    5.158273   13.340990    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178843    4.791233   14.144792    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662564    6.571820   14.964199    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888651    4.417228   14.959040    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.369827    6.215115   15.763693    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.082662    5.852057   16.588541    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.800099    5.489935   17.464541    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480629    5.099690   18.255094    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.154192    4.748752   19.070136    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.986227    6.969835   19.093251    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:35:56  -124.371724  -1.41
iter:   2 04:36:51  -181.856407  -0.86  -1.66
iter:   3 04:37:45  -119.262353  -1.56  -1.30
iter:   4 04:38:40  -112.889074  -2.01  -1.88
iter:   5 04:39:32  -112.221767  -2.69  -2.27
iter:   6 04:40:26  -112.026060  -2.95  -2.42
iter:   7 04:41:19  -112.059890c -3.35  -2.54
iter:   8 04:42:12  -111.951650c -4.01  -2.52
iter:   9 04:43:06  -111.917962c -3.53  -2.71
iter:  10 04:43:58  -111.917674c -4.07  -2.96
iter:  11 04:44:55  -111.913487c -4.74  -3.03
iter:  12 04:45:48  -111.912173c -4.61  -3.11
iter:  13 04:46:41  -111.923858c -4.79  -3.22
iter:  14 04:47:34  -111.912581c -4.71  -3.13
iter:  15 04:48:27  -111.910761c -5.41  -3.30
iter:  16 04:49:19  -111.910678c -5.19  -3.56
iter:  17 04:50:11  -111.910654c -5.51  -3.82
iter:  18 04:51:04  -111.910952c -6.04  -3.94
iter:  19 04:51:57  -111.910753c -6.39  -3.98
iter:  20 04:52:49  -111.910643c -6.34  -4.04c
iter:  21 04:53:43  -111.911420c -6.64  -4.13c
iter:  22 04:54:35  -111.910735c -6.58  -3.94
iter:  23 04:55:27  -111.910687c -6.94  -4.23c
iter:  24 04:56:20  -111.910625c -6.79  -4.32c
iter:  25 04:57:12  -111.910638c -7.25  -4.48c
iter:  26 04:58:06  -111.910622c -7.36  -4.53c
iter:  27 04:58:57  -111.910730c -7.46c -4.59c

Converged after 27 iterations.

Dipole moment: (-1.728225, -0.965681, 0.063869) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -192.552566
Potential:      +29.927853
External:        +0.000000
XC:             +54.370168
Entropy (-ST):   -2.115745
Local:           -2.598312
--------------------------
Free energy:   -112.968603
Extrapolated:  -111.910730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45827    1.54467
  0   288     -0.40665    1.33873
  0   289     -0.37905    1.21141
  0   290     -0.36865    1.16124

  1   287     -0.42294    1.40873
  1   288     -0.39307    1.27730
  1   289     -0.36739    1.15507
  1   290     -0.34205    1.02966


Fermi level: -0.33612

No gap

Forces in eV/Ang:
  0 Pd    0.12986   -0.00001    0.23232
  1 Au    0.08949    0.00548   -0.01324
  2 Pd    0.03182    0.02529    0.00828
  3 Pd    0.02174   -0.01181   -0.01789
  4 Pd   -0.08675   -0.00806   -0.16575
  5 Pd   -0.07191    0.01495   -0.15659
  6 Pd   -0.11991    0.00251   -0.04480
  7 Pd   -0.07280    0.04987    0.00188
  8 Au    0.09648   -0.02996   -0.06440
  9 Pd   -0.00656    0.01248   -0.06731
 10 Au   -0.04286    0.04465   -0.15601
 11 Pd    0.08741    0.08167   -0.10864
 12 Au    0.07860    0.08013    0.10333
 13 Pd    0.01956    0.04456   -0.09587
 14 Pd   -0.07284    0.00382    0.08003
 15 Pd   -0.05054    0.02612   -0.08458
 16 Pd   -0.01972   -0.11321    0.04246
 17 Pd    0.12236   -0.01486   -0.10075
 18 Pd    0.07476    0.00992    0.04480
 19 Au    0.08861    0.00841    0.25279
 20 Au    0.01866   -0.04453    0.18703
 21 Pd    0.03691   -0.04994   -0.00219
 22 Au   -0.04589    0.03306    0.17272
 23 Pd   -0.00581   -0.01704   -0.03426
 24 Pd    0.03215   -0.00224    0.10302
 25 Pd    0.09335   -0.05628    0.04283
 26 Pd   -0.00846    0.04144   -0.04979
 27 Pd   -0.16365   -0.05604   -0.15098
 28 Pd   -0.02729    0.01887   -0.05492
 29 Pd   -0.04218   -0.11680   -0.07167
 30 Pd   -0.00840   -0.12965   -0.10628
 31 Pd   -0.01367    0.03523    0.04877
 32 Pd    0.00713   -0.10421    0.06580
 33 Pd   -0.02068    0.05963    0.07772
 34 Au   -0.01343    0.02154    0.09235
 35 Pd    0.00805    0.01915    0.13307
 36 Pd    0.03137    0.01466    0.01457
 37 Pd   -0.11815    0.09166   -0.08669
 38 Au   -0.05640    0.00433   -0.07572

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315876    0.005651   10.161251    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.086938    2.198521   10.062710    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595188    4.048173   10.883556    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808001    1.827901   10.886659    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260283    3.680038   11.650519    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474567    1.448375   11.638605    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947310    3.319355   12.511288    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156863    1.080166   12.505596    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.680792    2.928949   13.328883    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895641    0.707190   13.333609    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.378115    2.569347   14.151652    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593084    0.340100   14.162239    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.092056    2.186105   14.971912    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282008   -0.025608   14.957684    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.809533    1.825056   15.799017    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574607    4.053231   15.820987    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481244    1.474087   16.614795    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.261205    3.657238   16.639395    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196047    1.113931   17.476641    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.995620    3.298652   17.564224    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.876916    0.718135   18.338143    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715024    2.945590   18.250378    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.543630    0.394559   19.166345    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388617    2.591688   19.047312    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876175    4.410434   10.106023    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679068    6.566637   10.095131    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376772    6.235192   10.890300    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.040636    5.845923   11.662863    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.754688    5.512838   12.514665    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488298    5.150564   13.332010    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178230    4.781954   14.129044    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660732    6.571529   14.965924    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.893058    4.409386   14.961718    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.365189    6.219370   15.764995    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.082677    5.852645   16.592537    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.807225    5.491046   17.483702    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483377    5.095844   18.255582    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.136640    4.756443   19.058455    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.982556    6.971969   19.087114    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:00:18  -115.354099  -2.03
iter:   2 05:01:10  -137.596269  -1.44  -1.95
iter:   3 05:02:05  -114.287485  -2.01  -1.55
iter:   4 05:02:58  -112.157197  -2.52  -2.14
iter:   5 05:03:53  -112.036235  -3.34  -2.64
iter:   6 05:04:47  -112.027839c -3.62  -2.79
iter:   7 05:05:42  -111.993150c -4.28  -2.84
iter:   8 05:06:37  -111.990029c -4.59  -3.02
iter:   9 05:07:30  -111.984210c -4.55  -3.07
iter:  10 05:08:25  -111.980453c -4.90  -3.25
iter:  11 05:09:20  -111.980501c -5.48  -3.40
iter:  12 05:10:15  -111.978938c -5.37  -3.47
iter:  13 05:11:09  -111.982784c -5.31  -3.55
iter:  14 05:12:04  -111.979175c -5.60  -3.50
iter:  15 05:12:56  -111.979232c -6.06  -3.67
iter:  16 05:13:49  -111.979317c -5.89  -3.87
iter:  17 05:14:41  -111.979257c -6.38  -4.05c
iter:  18 05:15:35  -111.979061c -6.40  -4.17c
iter:  19 05:16:26  -111.979014c -6.72  -4.37c
iter:  20 05:17:17  -111.979053c -7.24  -4.48c
iter:  21 05:18:06  -111.978921c -7.22  -4.55c
iter:  22 05:18:56  -111.979081c -7.52c -4.51c

Converged after 22 iterations.

Dipole moment: (-2.052242, -1.166671, 0.086602) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -194.853327
Potential:      +31.785923
External:        +0.000000
XC:             +54.720400
Entropy (-ST):   -2.110360
Local:           -2.576896
--------------------------
Free energy:   -113.034261
Extrapolated:  -111.979081

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46308    1.53914
  0   288     -0.41325    1.33975
  0   289     -0.38461    1.20751
  0   290     -0.37715    1.17157

  1   287     -0.42535    1.39212
  1   288     -0.39893    1.27494
  1   289     -0.37332    1.15291
  1   290     -0.34842    1.02962


Fermi level: -0.34249

No gap

Forces in eV/Ang:
  0 Pd    0.10670   -0.02216    0.03975
  1 Au    0.08127   -0.01453   -0.01536
  2 Pd    0.00587   -0.00925   -0.03269
  3 Pd   -0.01477    0.00925   -0.03138
  4 Pd   -0.05214   -0.04964   -0.14466
  5 Pd   -0.03901    0.03298   -0.10785
  6 Pd   -0.02861   -0.03721    0.01690
  7 Pd   -0.00952    0.09314    0.09355
  8 Au   -0.04794   -0.02040   -0.02629
  9 Pd   -0.00948    0.05843    0.01522
 10 Au    0.02942   -0.00533   -0.04554
 11 Pd    0.01538    0.03150   -0.04680
 12 Au    0.00350    0.03565    0.07212
 13 Pd   -0.00266    0.02342   -0.01584
 14 Pd   -0.04078   -0.01476    0.05418
 15 Pd    0.01764   -0.02894   -0.04926
 16 Pd    0.01970   -0.05851   -0.00827
 17 Pd    0.06773   -0.02874   -0.13599
 18 Pd    0.05046   -0.00538   -0.01523
 19 Au    0.03781    0.02606    0.14396
 20 Au    0.02605   -0.00681    0.11212
 21 Pd    0.03844   -0.05723    0.01188
 22 Au    0.00286    0.03383    0.09804
 23 Pd   -0.00643   -0.04122   -0.01978
 24 Pd    0.03973   -0.03512    0.03292
 25 Pd    0.07052    0.00945   -0.01281
 26 Pd   -0.00836    0.02551   -0.06265
 27 Pd   -0.11687   -0.04040   -0.05250
 28 Pd   -0.04821   -0.01378    0.03326
 29 Pd   -0.00656   -0.00045   -0.02279
 30 Pd   -0.01057   -0.02329   -0.02502
 31 Pd   -0.01681    0.04327    0.05210
 32 Pd   -0.03065   -0.04036    0.06452
 33 Pd    0.01918    0.03058    0.04497
 34 Au    0.01080   -0.00352   -0.00802
 35 Pd   -0.03324    0.00088    0.07027
 36 Pd    0.01586    0.01384   -0.01373
 37 Pd   -0.07208    0.07980   -0.02643
 38 Au   -0.06473    0.00549   -0.04395

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.345957    0.002754   10.193161    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.106634    2.196125   10.058329    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598695    4.050768   10.877001    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808977    1.828454   10.880172    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244575    3.674032   11.608519    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463433    1.451438   11.601195    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.933851    3.317004   12.510024    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149082    1.094737   12.518410    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.673211    2.924002   13.318943    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893835    0.713125   13.331980    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.381355    2.570627   14.136237    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599531    0.343078   14.150046    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.098414    2.192537   14.985530    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282561   -0.025048   14.946827    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803336    1.821190   15.810245    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573814    4.053286   15.813001    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483520    1.461886   16.612997    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.273429    3.650372   16.615147    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211026    1.116131   17.481935    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.009647    3.303853   17.621327    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.878619    0.712762   18.378777    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.727899    2.936652   18.250340    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.534296    0.407101   19.205763    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388527    2.589024   19.036298    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885611    4.406761   10.122173    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697420    6.561248   10.099155    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.373957    6.242354   10.877948    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008189    5.833893   11.640298    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742860    5.514272   12.516707    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486550    5.151201   13.323095    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176304    4.777661   14.114399    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656639    6.575875   14.973166    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.892356    4.401564   14.970882    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.364725    6.224907   15.767891    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.085820    5.850848   16.587932    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.809337    5.490897   17.508369    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486878    5.092299   18.252433    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.112326    4.772286   19.046863    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971303    6.975215   19.078252    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:20:11  -114.432998  -1.93
iter:   2 05:21:01  -129.607157  -1.61  -2.01
iter:   3 05:21:50  -113.420134  -2.10  -1.64
iter:   4 05:22:38  -112.118910  -2.71  -2.22
iter:   5 05:23:27  -112.064794  -3.43  -2.73
iter:   6 05:24:17  -112.074763c -3.83  -2.81
iter:   7 05:25:06  -112.036314c -4.39  -2.84
iter:   8 05:25:56  -112.030971c -4.20  -3.04
iter:   9 05:26:46  -112.027498c -4.66  -3.16
iter:  10 05:27:35  -112.025327c -5.06  -3.31
iter:  11 05:28:24  -112.027520c -5.07  -3.43
iter:  12 05:29:12  -112.024485c -5.29  -3.49
iter:  13 05:30:01  -112.025642c -5.64  -3.58
iter:  14 05:30:50  -112.024489c -5.99  -3.74
iter:  15 05:31:39  -112.024612c -5.79  -3.72
iter:  16 05:32:27  -112.024783c -6.02  -3.95
iter:  17 05:33:16  -112.024389c -6.28  -3.99
iter:  18 05:34:05  -112.024621c -6.55  -4.12c
iter:  19 05:34:55  -112.024207c -6.67  -4.14c
iter:  20 05:35:44  -112.024413c -7.21  -4.29c
iter:  21 05:36:33  -112.024248c -6.82  -4.33c
iter:  22 05:37:23  -112.024373c -7.21  -4.49c
iter:  23 05:38:14  -112.024374c -7.59c -4.88c

Converged after 23 iterations.

Dipole moment: (-2.161334, -1.060064, 0.073238) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -197.874539
Potential:      +34.250966
External:        +0.000000
XC:             +55.221276
Entropy (-ST):   -2.097383
Local:           -2.573386
--------------------------
Free energy:   -113.073066
Extrapolated:  -112.024374

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.47140    1.53093
  0   288     -0.42548    1.34684
  0   289     -0.39414    1.20233
  0   290     -0.38885    1.17683

  1   287     -0.43086    1.37029
  1   288     -0.40812    1.26832
  1   289     -0.38222    1.14454
  1   290     -0.36024    1.03563


Fermi level: -0.35311

No gap

Forces in eV/Ang:
  0 Pd    0.07167   -0.02531   -0.07742
  1 Au    0.03159   -0.03536   -0.00784
  2 Pd   -0.03323   -0.01935   -0.02831
  3 Pd   -0.01990    0.00902   -0.04438
  4 Pd    0.00126   -0.06374   -0.05526
  5 Pd    0.02073    0.02334   -0.00194
  6 Pd   -0.00388   -0.01687    0.04365
  7 Pd    0.03530    0.02001    0.03357
  8 Au   -0.01197    0.02152    0.03285
  9 Pd   -0.03012    0.01757    0.05944
 10 Au   -0.05071    0.00711   -0.04067
 11 Pd   -0.03831    0.03430   -0.00642
 12 Au   -0.00134    0.00796    0.05356
 13 Pd   -0.02596   -0.00614    0.04297
 14 Pd    0.00040   -0.00499    0.04146
 15 Pd    0.02989   -0.04898   -0.02438
 16 Pd    0.02873   -0.00513   -0.03146
 17 Pd    0.01245    0.00092   -0.02289
 18 Pd    0.02167   -0.01253   -0.02702
 19 Au   -0.02926    0.01142    0.02627
 20 Au    0.01071    0.02486    0.01952
 21 Pd    0.01439   -0.03018    0.00476
 22 Au    0.03132    0.01372    0.00225
 23 Pd    0.02587   -0.02259   -0.03429
 24 Pd    0.03227   -0.02326   -0.02292
 25 Pd   -0.00050    0.05312   -0.00023
 26 Pd   -0.01919    0.00665   -0.04941
 27 Pd    0.01212    0.00182    0.02346
 28 Pd   -0.02242    0.00230    0.04040
 29 Pd   -0.00900    0.02527   -0.00129
 30 Pd   -0.01876    0.02958   -0.00645
 31 Pd    0.00296   -0.00227    0.06294
 32 Pd   -0.01918   -0.00067    0.05869
 33 Pd    0.02488    0.00578    0.03371
 34 Au    0.00439   -0.01610   -0.00864
 35 Pd   -0.01855   -0.01701   -0.01025
 36 Pd   -0.00016    0.00506   -0.05403
 37 Pd   -0.01034    0.02604   -0.00856
 38 Au   -0.04765    0.00204   -0.01067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.360859   -0.000483   10.193231    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.114309    2.191673   10.056499    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595770    4.049583   10.872723    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807399    1.829365   10.873803    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241174    3.666026   11.593023    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463361    1.454308   11.592413    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929645    3.315319   12.514139    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150906    1.099069   12.523551    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.671547    2.925522   13.320365    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889962    0.715436   13.337768    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.375199    2.572246   14.127323    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596929    0.347694   14.146422    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.100420    2.194859   14.994463    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279825   -0.025933   14.948728    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802248    1.819936   15.817392    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576370    4.048391   15.808620    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486928    1.458681   16.609252    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277333    3.649228   16.608573    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216915    1.115450   17.480860    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.009638    3.306031   17.638113    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.879816    0.714121   18.390620    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.732407    2.931746   18.250579    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.535079    0.411530   19.215487    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391699    2.586549   19.029481    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891233    4.403869   10.123719    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701214    6.565469   10.100837    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371063    6.244730   10.869959    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.002626    5.831468   11.637241    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.737997    5.515412   12.520863    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484896    5.153635   13.320609    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.173763    4.779750   14.109557    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656204    6.575927   14.981618    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.890712    4.399689   14.979152    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.366930    6.226722   15.772046    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.086844    5.848671   16.586438    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.808613    5.488937   17.513005    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487619    5.091667   18.245597    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.105485    4.778294   19.042773    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.963836    6.976238   19.075178    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:39:30  -112.205794  -2.84
iter:   2 05:40:23  -114.118724  -2.72  -2.56
iter:   3 05:41:16  -112.125308  -3.07  -2.08
iter:   4 05:42:07  -112.045399  -3.88  -2.77
iter:   5 05:43:00  -112.038229c -4.44  -3.27
iter:   6 05:43:50  -112.038311c -5.00  -3.31
iter:   7 05:44:40  -112.035597c -5.05  -3.49
iter:   8 05:45:30  -112.035500c -5.53  -3.61
iter:   9 05:46:23  -112.036792c -5.57  -3.74
iter:  10 05:47:17  -112.035221c -5.97  -3.81
iter:  11 05:48:09  -112.035700c -6.22  -3.91
iter:  12 05:49:01  -112.035442c -6.38  -4.10c
iter:  13 05:49:53  -112.035544c -6.73  -4.31c
iter:  14 05:50:47  -112.035307c -6.71  -4.37c
iter:  15 05:51:40  -112.035335c -7.21  -4.57c
iter:  16 05:52:32  -112.035438c -7.39  -4.69c
iter:  17 05:53:26  -112.035306c -7.68c -4.70c

Converged after 17 iterations.

Dipole moment: (-2.081317, -0.861368, 0.050281) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -198.566917
Potential:      +34.793846
External:        +0.000000
XC:             +55.348889
Entropy (-ST):   -2.092246
Local:           -2.565001
--------------------------
Free energy:   -113.081429
Extrapolated:  -112.035306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.47414    1.52861
  0   288     -0.43011    1.35230
  0   289     -0.39742    1.20180
  0   290     -0.39194    1.17537

  1   287     -0.43351    1.36710
  1   288     -0.41170    1.26921
  1   289     -0.38407    1.13698
  1   290     -0.36413    1.03813


Fermi level: -0.35650

No gap

Forces in eV/Ang:
  0 Pd    0.02724   -0.02188   -0.05232
  1 Au    0.01439   -0.01499   -0.00924
  2 Pd   -0.02592   -0.00444   -0.00661
  3 Pd    0.00999    0.00737    0.00183
  4 Pd    0.01207   -0.02017   -0.02105
  5 Pd    0.02307   -0.01149    0.00524
  6 Pd    0.01527   -0.00144    0.02716
  7 Pd    0.01405   -0.00858    0.01545
  8 Au   -0.04680    0.01809   -0.00166
  9 Pd   -0.00923    0.01009    0.03957
 10 Au    0.01461    0.00234   -0.01391
 11 Pd   -0.04308    0.00759   -0.00590
 12 Au   -0.03492    0.00113    0.01715
 13 Pd   -0.01179    0.01281    0.02399
 14 Pd    0.00483    0.00073    0.03136
 15 Pd    0.01953   -0.02371   -0.00040
 16 Pd    0.02360    0.00569   -0.02253
 17 Pd   -0.00832   -0.00083   -0.00986
 18 Pd   -0.00140   -0.01851   -0.00543
 19 Au   -0.02259    0.00126    0.00843
 20 Au    0.00272    0.01578    0.00321
 21 Pd    0.00504    0.00145   -0.00054
 22 Au    0.01148    0.00883   -0.02131
 23 Pd    0.02885    0.00312   -0.02783
 24 Pd    0.01357   -0.00766   -0.01538
 25 Pd   -0.00441    0.02196    0.01626
 26 Pd   -0.00874   -0.00157   -0.01220
 27 Pd    0.03442    0.01952    0.01045
 28 Pd   -0.00717   -0.00413    0.03042
 29 Pd   -0.00064    0.03142   -0.01461
 30 Pd   -0.03051    0.01438   -0.00223
 31 Pd    0.01080   -0.02066    0.04269
 32 Pd   -0.00248    0.00054    0.03301
 33 Pd    0.01461    0.00128    0.01228
 34 Au   -0.00494   -0.00636    0.00182
 35 Pd   -0.00261   -0.01652   -0.01395
 36 Pd   -0.00795   -0.00291   -0.04045
 37 Pd   -0.00168    0.00014    0.01181
 38 Au   -0.01354   -0.00282   -0.00421

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.371030   -0.004848   10.187534    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.119798    2.188008   10.054371    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591183    4.048783   10.870404    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808637    1.830669   10.871873    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241103    3.660337   11.583239    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466186    1.453585   11.588851    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929503    3.314616   12.519172    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152942    1.099577   12.527547    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.664717    2.928491   13.319955    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887255    0.717788   13.345032    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.375068    2.573528   14.120921    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590324    0.351016   14.143378    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.096477    2.196473   15.000851    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277330   -0.023910   14.952083    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802009    1.819664   15.825177    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579692    4.043481   15.806423    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491437    1.457516   16.604981    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278386    3.648585   16.604071    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219301    1.112526   17.480150    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.007035    3.307003   17.647286    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.880751    0.716535   18.396736    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.735002    2.929966   18.250535    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.536590    0.414649   19.217075    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.397071    2.586122   19.022685    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.895409    4.401774   10.122866    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.702632    6.569614   10.104282    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368717    6.245640   10.865089    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.004544    5.833128   11.636414    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735071    5.515346   12.526324    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483898    5.158200   13.316916    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.168224    4.781485   14.106646    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657579    6.573074   14.991241    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.889910    4.398258   14.987389    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.369650    6.228019   15.775877    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.086316    5.847178   16.587004    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.808125    5.485955   17.513642    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486926    5.091093   18.237359    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.101894    4.781061   19.042443    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.958885    6.976195   19.072881    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:54:45  -112.171106  -3.02
iter:   2 05:55:36  -114.561033  -2.72  -2.59
iter:   3 05:56:28  -112.104399  -3.13  -2.04
iter:   4 05:57:21  -112.045439  -3.95  -2.91
iter:   5 05:58:13  -112.042576c -4.64  -3.40
iter:   6 05:59:06  -112.042550c -5.25  -3.37
iter:   7 05:59:59  -112.040937c -5.12  -3.61
iter:   8 06:00:51  -112.040989c -5.74  -3.71
iter:   9 06:01:44  -112.041840c -5.85  -3.92
iter:  10 06:02:38  -112.041098c -6.22  -3.93
iter:  11 06:03:30  -112.041441c -6.41  -4.11c
iter:  12 06:04:21  -112.041031c -6.44  -4.14c
iter:  13 06:05:14  -112.041197c -6.90  -4.48c
iter:  14 06:06:06  -112.040965c -7.03  -4.44c
iter:  15 06:06:59  -112.040969c -7.40  -4.66c
iter:  16 06:07:51  -112.041067c -7.61c -4.75c

Converged after 16 iterations.

Dipole moment: (-2.110510, -0.708385, 0.033749) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -198.846669
Potential:      +35.018613
External:        +0.000000
XC:             +55.398863
Entropy (-ST):   -2.088778
Local:           -2.567485
--------------------------
Free energy:   -113.085456
Extrapolated:  -112.041067

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.47556    1.52842
  0   288     -0.43270    1.35717
  0   289     -0.39906    1.20262
  0   290     -0.39299    1.17331

  1   287     -0.43541    1.36895
  1   288     -0.41365    1.27141
  1   289     -0.38396    1.12924
  1   290     -0.36583    1.03928


Fermi level: -0.35797

No gap

Forces in eV/Ang:
  0 Pd    0.00069   -0.00816   -0.01579
  1 Au    0.00570    0.00406    0.00270
  2 Pd    0.00355    0.00197    0.00373
  3 Pd    0.01582   -0.00443    0.01584
  4 Pd    0.01654    0.01586   -0.00784
  5 Pd    0.01186   -0.01850    0.00610
  6 Pd   -0.01043    0.01144   -0.00269
  7 Pd    0.00519   -0.01948   -0.02235
  8 Au    0.00108    0.00471    0.00529
  9 Pd   -0.01241    0.00226    0.02243
 10 Au   -0.01178    0.00346   -0.01968
 11 Pd   -0.00790    0.00513   -0.00360
 12 Au   -0.00011   -0.01196   -0.00379
 13 Pd   -0.00666   -0.00997    0.00310
 14 Pd   -0.00742    0.00161    0.00626
 15 Pd    0.00968   -0.00855   -0.01274
 16 Pd    0.00244    0.00865   -0.01510
 17 Pd   -0.01100    0.00603    0.00395
 18 Pd   -0.00378   -0.01611    0.01076
 19 Au   -0.01229   -0.00772    0.00176
 20 Au   -0.00617    0.00203    0.00300
 21 Pd    0.00110    0.01093    0.00049
 22 Au   -0.00170    0.00374   -0.02458
 23 Pd    0.01551    0.00817   -0.01371
 24 Pd   -0.00550   -0.00043   -0.00030
 25 Pd   -0.00192   -0.00114    0.02621
 26 Pd    0.00814   -0.00820    0.00730
 27 Pd    0.01968    0.01065    0.00351
 28 Pd   -0.00239    0.00731    0.01588
 29 Pd   -0.00473    0.00179   -0.01036
 30 Pd   -0.00174    0.01978   -0.00873
 31 Pd    0.00808   -0.00940    0.00633
 32 Pd   -0.01100    0.00279    0.00743
 33 Pd    0.00120    0.00164   -0.01490
 34 Au   -0.00940   -0.00633   -0.00210
 35 Pd    0.00515   -0.00614   -0.00328
 36 Pd    0.00095    0.00162   -0.01461
 37 Pd   -0.00567   -0.00285    0.01436
 38 Au    0.01028   -0.00383    0.00754

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.037    19.037   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     95.417    95.417   1.3% ||
Hamiltonian:                                14.490     0.064   0.0% |
 Atomic:                                     2.290     1.144   0.0% |
  XC Correction:                             1.146     1.146   0.0% |
 Calculate atomic Hamiltonians:              7.249     7.249   0.1% |
 Communicate:                                0.351     0.351   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 4.480     4.480   0.1% |
LCAO initialization:                        62.197     0.415   0.0% |
 LCAO eigensolver:                           5.317     0.001   0.0% |
  Calculate projections:                     0.054     0.054   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.108     0.108   0.0% |
  Orbital Layouts:                           0.292     0.292   0.0% |
  Potential matrix:                          4.790     4.790   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              54.951    54.951   0.8% |
 Set positions (LCAO WFS):                   1.514     0.408   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.700     0.700   0.0% |
  ST tci:                                    0.313     0.313   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.488     0.488   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                7086.491   341.904   4.7% |-|
 Davidson:                                5924.582  1259.730  17.2% |------|
  Apply H:                                 503.439   494.444   6.8% |--|
   HMM T:                                    8.994     8.994   0.1% |
  Subspace diag:                           992.233     0.034   0.0% |
   calc_h_matrix:                          691.557   179.363   2.5% ||
    Apply H:                               512.194   502.827   6.9% |--|
     HMM T:                                  9.367     9.367   0.1% |
   diagonalize:                             21.125    21.125   0.3% |
   rotate_psi:                             279.517   279.517   3.8% |-|
  calc. matrices:                         2170.883  1154.231  15.8% |-----|
   Apply H:                               1016.652   998.241  13.6% |----|
    HMM T:                                  18.410    18.410   0.3% |
  diagonalize:                             413.687   413.687   5.7% |-|
  rotate_psi:                              584.611   584.611   8.0% |--|
 Density:                                  475.691     0.007   0.0% |
  Atomic density matrices:                   1.406     1.406   0.0% |
  Mix:                                     184.768   184.768   2.5% ||
  Multipole moments:                         0.130     0.130   0.0% |
  Pseudo density:                          289.379   289.373   4.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              320.183     1.573   0.0% |
  Atomic:                                   56.851    31.724   0.4% |
   XC Correction:                           25.126    25.126   0.3% |
  Calculate atomic Hamiltonians:           155.481   155.481   2.1% ||
  Communicate:                               7.796     7.796   0.1% |
  Poisson:                                   1.178     1.178   0.0% |
  XC 3D grid:                               97.304    97.304   1.3% ||
 Orthonormalize:                            24.132     0.003   0.0% |
  calc_s_matrix:                             4.047     4.047   0.1% |
  inverse-cholesky:                          0.426     0.426   0.0% |
  projections:                              13.171    13.171   0.2% |
  rotate_psi_s:                              6.485     6.485   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.628    36.628   0.5% |
-------------------------------------------------------------------
Total:                                              7314.787 100.0%

Memory usage: 923.20 MiB
Date: Mon Mar 27 06:08:08 2023
