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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 00:31:15 2023
Arch:   x86_64
Pid:    66765
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: 172.64 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             Pd    Au          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd             Pd                   
                   APd    Au                   
              Pd    Pd       Pd    Au          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                APd             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 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 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 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 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 Au    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 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Au    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 00:33:15  -141.507404
iter:   2 00:34:00  -131.917015  -1.31  -1.20
iter:   3 00:34:44  -125.983760  -1.57  -1.27
iter:   4 00:35:30  -118.523103  -0.57  -1.31
iter:   5 00:36:16  -121.064784  -1.41  -1.66
iter:   6 00:37:01  -112.022131  -2.02  -1.67
iter:   7 00:37:45  -110.188913  -2.28  -1.84
iter:   8 00:38:30  -109.354271  -2.09  -1.92
iter:   9 00:39:15  -109.297754  -2.43  -2.05
iter:  10 00:39:58  -109.207559c -3.03  -2.13
iter:  11 00:40:43  -109.902536  -3.05  -2.19
iter:  12 00:41:29  -109.012719  -2.78  -2.13
iter:  13 00:42:14  -108.975475  -3.36  -2.42
iter:  14 00:42:59  -108.941564c -3.93  -2.60
iter:  15 00:43:43  -108.923145c -3.80  -2.72
iter:  16 00:44:29  -108.923076c -4.03  -2.93
iter:  17 00:45:13  -108.920844c -4.56  -3.01
iter:  18 00:45:57  -108.921875c -4.91  -3.21
iter:  19 00:46:43  -108.919299c -4.87  -3.23
iter:  20 00:47:29  -108.918743c -5.40  -3.44
iter:  21 00:48:15  -108.918553c -5.30  -3.54
iter:  22 00:48:59  -108.918260c -6.00  -3.68
iter:  23 00:49:45  -108.918377c -6.20  -3.81
iter:  24 00:50:29  -108.918539c -6.51  -3.91
iter:  25 00:51:13  -108.918547c -6.32  -3.92
iter:  26 00:51:58  -108.918465c -6.76  -3.95
iter:  27 00:52:44  -108.918371c -6.66  -4.11c
iter:  28 00:53:29  -108.918392c -6.70  -4.21c
iter:  29 00:54:14  -108.918253c -6.82  -4.15c
iter:  30 00:55:00  -108.918238c -7.22  -4.55c
iter:  31 00:55:46  -108.918253c -7.57c -4.65c

Converged after 31 iterations.

Dipole moment: (0.605821, -0.021057, 0.025213) |e|*Ang

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

Kinetic:       -180.265162
Potential:      +20.346002
External:        +0.000000
XC:             +54.762502
Entropy (-ST):   -2.114639
Local:           -2.704277
--------------------------
Free energy:   -109.975573
Extrapolated:  -108.918253

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51653    1.40657
  0   283     -0.48046    1.24600
  0   284     -0.46876    1.19031
  0   285     -0.44959    1.09653

  1   282     -0.50415    1.35364
  1   283     -0.47556    1.22288
  1   284     -0.45018    1.09942
  1   285     -0.43513    1.02451


Fermi level: -0.43023

No gap

Forces in eV/Ang:
  0 Pd    0.15547    0.04733    0.54050
  1 Au    0.03605    0.00221   -0.02019
  2 Au    0.17067   -0.25479   -0.71330
  3 Pd    0.08135   -0.09097    0.11813
  4 Pd    0.10490   -0.01159   -0.24392
  5 Pd   -0.01341   -0.15865   -0.15062
  6 Pd   -0.09194    0.04018   -0.02553
  7 Pd   -0.27551    0.04951   -0.11115
  8 Pd   -0.07125   -0.41782    0.23440
  9 Pd    0.19863    0.23665   -0.07708
 10 Pd   -0.00398   -0.06265   -0.05245
 11 Pd    0.07251    0.06418   -0.10911
 12 Au    0.02397    0.01992   -0.05764
 13 Pd   -0.15193   -0.15044    0.01650
 14 Pd   -0.04512    0.04987   -0.04942
 15 Pd    0.01258   -0.02540   -0.05207
 16 Au    0.13930    0.08315   -0.12295
 17 Pd    0.11281    0.15411    0.16920
 18 Pd    0.12389    0.05699    0.33400
 19 Pd   -0.00519   -0.05996    0.34564
 20 Pd   -0.07667    0.06837   -0.07578
 21 Pd   -0.10133    0.00323    0.01023
 22 Au   -0.00001   -0.02050    0.44188
 23 Pd    0.04205    0.20207   -0.28174
 24 Pd   -0.14995    0.04357    0.05625
 25 Pd    0.02845    0.01464   -0.06268
 26 Pd    0.11766    0.21499   -0.11388
 27 Pd   -0.28385   -0.02551   -0.25732
 28 Au   -0.42448    0.14186    0.06654
 29 Au    0.35794    0.05864    0.28563
 30 Pd    0.08049    0.10375   -0.03279
 31 Pd    0.03329    0.11506    0.12344
 32 Pd   -0.05512   -0.00702   -0.05394
 33 Pd   -0.08759   -0.16540   -0.06901
 34 Pd    0.15376   -0.13841    0.17406
 35 Au   -0.04261    0.06963    0.40542
 36 Pd    0.07348   -0.08060   -0.04044
 37 Pd   -0.23879   -0.17196   -0.56823

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295196    0.004733   10.123064    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.078087    2.198433   10.066995    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.604467    4.004577   10.816909    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800702    1.822746   10.900053    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290139    3.662528   11.683072    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483476    1.449610   11.692403    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962704    3.301336   12.524136    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149514    1.104057   12.515575    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682858    2.889167   13.369355    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915014    0.756402   13.338207    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381835    2.558315   14.159895    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594651    0.372787   14.154229    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076878    2.200204   14.978601    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264456   -0.015044   14.986016    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788055    1.836830   15.798648    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588658    4.027515   15.798384    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.498746    1.473790   16.610521    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290930    3.679097   16.639736    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189454    1.104805   17.475441    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971378    3.291322   17.476605    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887484    0.739574   18.253688    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679851    2.931272   18.262289    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587399    0.364319   19.124680    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386437    2.584788   19.052317    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854319    4.400781   10.074639    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666992    6.596100   10.062746    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.393999    6.249766   10.876851    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.046097    5.859348   11.681732    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.724283    5.509716   12.533343    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.520611    5.135026   13.374478    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.185114    4.773168   14.161861    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667476    6.606142   14.996709    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.863802    4.395722   14.978971    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373473    6.211728   15.796690    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.089858    5.848058   16.640222    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.762469    5.502493   17.482583    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.492165    5.121102   18.257222    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.153186    4.745597   19.023669    ( 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 00:56:52  -111.385761  -1.62
iter:   2 00:57:36  -114.236459  -1.85  -2.03
iter:   3 00:58:21  -111.903299  -2.15  -1.90
iter:   4 00:59:06  -109.458909  -2.79  -2.02
iter:   5 00:59:50  -109.286900  -3.02  -2.43
iter:   6 01:00:34  -109.168002  -3.49  -2.54
iter:   7 01:01:18  -109.145926c -3.54  -2.79
iter:   8 01:02:02  -109.141490c -3.95  -2.96
iter:   9 01:02:45  -109.146002c -4.53  -3.07
iter:  10 01:03:29  -109.139455c -4.90  -3.04
iter:  11 01:04:13  -109.136418c -4.61  -3.15
iter:  12 01:04:57  -109.137092c -4.86  -3.36
iter:  13 01:05:42  -109.136830c -5.31  -3.47
iter:  14 01:06:26  -109.136368c -5.47  -3.59
iter:  15 01:07:11  -109.136195c -5.34  -3.72
iter:  16 01:07:54  -109.136960c -5.71  -3.80
iter:  17 01:08:37  -109.135970c -6.10  -3.61
iter:  18 01:09:22  -109.135912c -6.38  -3.94
iter:  19 01:10:06  -109.135767c -6.30  -4.02c
iter:  20 01:10:50  -109.135711c -6.47  -4.16c
iter:  21 01:11:34  -109.135721c -7.02  -4.25c
iter:  22 01:12:19  -109.135742c -7.01  -4.29c
iter:  23 01:13:02  -109.135766c -7.21  -4.27c
iter:  24 01:13:45  -109.135793c -7.26  -4.32c
iter:  25 01:14:29  -109.135830c -7.26  -4.48c
iter:  26 01:15:14  -109.135844c -7.45c -4.57c

Converged after 26 iterations.

Dipole moment: (1.261243, 0.852815, -0.080362) |e|*Ang

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

Kinetic:       -188.341626
Potential:      +27.355699
External:        +0.000000
XC:             +55.624187
Entropy (-ST):   -2.106607
Local:           -2.720800
--------------------------
Free energy:   -110.189148
Extrapolated:  -109.135844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53376    1.41297
  0   283     -0.49428    1.23719
  0   284     -0.48306    1.18360
  0   285     -0.46909    1.11531

  1   282     -0.52160    1.36132
  1   283     -0.48871    1.21074
  1   284     -0.46313    1.08584
  1   285     -0.44878    1.01428


Fermi level: -0.44592

No gap

Forces in eV/Ang:
  0 Pd    0.10379    0.01002    0.25413
  1 Au    0.08703    0.00516   -0.05527
  2 Au    0.05519    0.00159   -0.14938
  3 Pd    0.03345    0.02389    0.00922
  4 Pd   -0.05975    0.02612   -0.16964
  5 Pd   -0.04813    0.03895   -0.13506
  6 Pd   -0.06521    0.00468   -0.03263
  7 Pd   -0.07256    0.06514    0.06055
  8 Pd    0.08724    0.12665   -0.07633
  9 Pd   -0.06713   -0.09372   -0.02565
 10 Pd    0.06813    0.02116   -0.06398
 11 Pd    0.07314    0.00737   -0.00876
 12 Au   -0.08638   -0.02976    0.03719
 13 Pd   -0.04848    0.00506    0.09100
 14 Pd    0.00576    0.00339    0.08264
 15 Pd   -0.08618    0.01077    0.01945
 16 Au    0.00515   -0.10399    0.07576
 17 Pd    0.09214   -0.01177   -0.15266
 18 Pd    0.04464    0.02500    0.17362
 19 Pd    0.05413   -0.05338    0.18071
 20 Pd    0.04954    0.00979    0.00578
 21 Pd   -0.02942   -0.05581   -0.00173
 22 Au   -0.00413    0.08569    0.10981
 23 Pd   -0.04972    0.05291   -0.12976
 24 Pd   -0.03666   -0.01093    0.05299
 25 Pd    0.06902   -0.05622    0.05690
 26 Pd   -0.05371   -0.00626   -0.06440
 27 Pd   -0.23234   -0.08169   -0.13271
 28 Au    0.20043   -0.04229   -0.03767
 29 Au   -0.16312   -0.08120   -0.27679
 30 Pd    0.08346    0.00513   -0.00393
 31 Pd   -0.05776    0.00573    0.02706
 32 Pd    0.03355    0.01112    0.11086
 33 Pd    0.10155    0.09429    0.14394
 34 Pd    0.08725    0.06642    0.06712
 35 Au    0.00855    0.00477    0.23524
 36 Pd   -0.07319    0.02198   -0.03815
 37 Pd   -0.10670   -0.10522   -0.22319

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312138    0.007364   10.169470    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.089389    2.199105   10.059902    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.616186    3.996915   10.777448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807125    1.822741   10.904770    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286373    3.665229   11.655695    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477427    1.449284   11.671949    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952237    3.303121   12.519530    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132532    1.113209   12.519242    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690880    2.891128   13.367637    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913271    0.752716   13.332828    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389691    2.558863   14.150788    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605449    0.375626   14.149842    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.067501    2.197333   14.981181    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254100   -0.019086   14.997179    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787340    1.838763   15.806803    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578954    4.027994   15.799057    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.503639    1.464175   16.615605    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305195    3.682466   16.627072    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198497    1.109487   17.506059    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977556    3.283225   17.508411    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890924    0.742826   18.252031    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673285    2.924836   18.262401    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.586915    0.373722   19.151148    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381910    2.597207   19.028445    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.845408    4.400844   10.082576    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675950    6.589968   10.067478    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.391333    6.255655   10.865803    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010148    5.848996   11.658267    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.734678    5.509134   12.530981    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.512534    5.127324   13.350864    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197366    4.776964   14.160390    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661738    6.610357   15.003680    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866033    4.396808   14.990291    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382666    6.217675   15.811419    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.104811    5.851572   16.653443    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.762158    5.505196   17.522616    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485857    5.121193   18.251509    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.133337    4.727979   18.980032    ( 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 01:16:21  -110.680730  -1.90
iter:   2 01:17:05  -110.200143  -2.11  -2.10
iter:   3 01:17:50  -109.978365  -2.80  -2.29
iter:   4 01:18:33  -109.297126  -3.29  -2.24
iter:   5 01:19:17  -109.242778  -3.95  -2.70
iter:   6 01:20:01  -109.234141c -3.99  -2.92
iter:   7 01:20:45  -109.229489c -4.27  -3.01
iter:   8 01:21:29  -109.227134c -4.46  -3.14
iter:   9 01:22:14  -109.226468c -4.83  -3.26
iter:  10 01:22:57  -109.230255c -4.96  -3.36
iter:  11 01:23:41  -109.225975c -5.07  -3.28
iter:  12 01:24:25  -109.225775c -5.38  -3.59
iter:  13 01:25:09  -109.225786c -5.66  -3.71
iter:  14 01:25:52  -109.225521c -5.91  -3.82
iter:  15 01:26:35  -109.225391c -5.84  -3.93
iter:  16 01:27:20  -109.225315c -6.13  -4.02c
iter:  17 01:28:05  -109.225327c -6.46  -4.05c
iter:  18 01:28:47  -109.225201c -6.80  -4.03c
iter:  19 01:29:31  -109.225201c -6.87  -4.25c
iter:  20 01:30:16  -109.225206c -6.86  -4.37c
iter:  21 01:31:00  -109.225233c -7.26  -4.52c
iter:  22 01:31:42  -109.225238c -7.38  -4.59c
iter:  23 01:32:27  -109.225275c -7.32  -4.63c
iter:  24 01:33:11  -109.225265c -7.75c -4.47c

Converged after 24 iterations.

Dipole moment: (1.069464, 1.026750, -0.103527) |e|*Ang

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

Kinetic:       -191.019619
Potential:      +29.484943
External:        +0.000000
XC:             +56.053743
Entropy (-ST):   -2.091140
Local:           -2.698762
--------------------------
Free energy:   -110.270835
Extrapolated:  -109.225265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54622    1.41379
  0   283     -0.50514    1.23056
  0   284     -0.49486    1.18135
  0   285     -0.48121    1.11464

  1   282     -0.53445    1.36385
  1   283     -0.49599    1.18683
  1   284     -0.47430    1.08042
  1   285     -0.45559    0.98701


Fermi level: -0.45818

No gap

Forces in eV/Ang:
  0 Pd    0.08417   -0.00665    0.04684
  1 Au    0.07435   -0.03394   -0.02605
  2 Au   -0.01469    0.00598   -0.09669
  3 Pd   -0.00599    0.06122   -0.01165
  4 Pd   -0.06425   -0.02161   -0.11419
  5 Pd   -0.04892    0.08045   -0.06703
  6 Pd    0.00092    0.00233    0.03938
  7 Pd    0.02270   -0.00004    0.11701
  8 Pd    0.01243    0.09520   -0.07440
  9 Pd   -0.04977   -0.01046    0.05200
 10 Pd   -0.01263    0.07120   -0.01433
 11 Pd   -0.03892   -0.01392    0.01127
 12 Au    0.03273   -0.03772    0.06264
 13 Pd    0.05919   -0.01290    0.00135
 14 Pd   -0.00313   -0.02629   -0.01698
 15 Pd    0.00622    0.03067   -0.00135
 16 Au   -0.00818   -0.01290    0.03103
 17 Pd   -0.02400   -0.06252   -0.24791
 18 Pd    0.02236    0.00432    0.08685
 19 Pd    0.04330   -0.01763    0.04500
 20 Pd    0.05174   -0.04791    0.05469
 21 Pd    0.02210   -0.02981    0.01311
 22 Au   -0.00007    0.05105    0.03929
 23 Pd   -0.07819    0.00180   -0.04062
 24 Pd    0.02864   -0.01503    0.04577
 25 Pd    0.04040   -0.01157    0.03533
 26 Pd   -0.07903   -0.02239   -0.06635
 27 Pd   -0.02903   -0.06076    0.02423
 28 Au    0.00324   -0.02856   -0.01803
 29 Au   -0.02035   -0.00490   -0.06995
 30 Pd   -0.03789    0.00443   -0.03210
 31 Pd   -0.02039   -0.04452    0.03546
 32 Pd    0.02644   -0.01214    0.09085
 33 Pd    0.04242    0.01344   -0.01710
 34 Pd    0.07079    0.07511    0.03757
 35 Au    0.00531    0.00638    0.11839
 36 Pd   -0.06865    0.04232   -0.04649
 37 Pd   -0.04004   -0.01274   -0.01529

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331710    0.007917   10.198527    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.104103    2.194526   10.053632    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.620223    3.991791   10.741163    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809463    1.830195   10.906258    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277463    3.662867   11.627272    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468335    1.458439   11.653748    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947728    3.304581   12.523294    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.126496    1.116835   12.535537    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694254    2.899555   13.359725    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908362    0.753294   13.337430    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390372    2.568304   14.145091    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604392    0.375444   14.148530    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.069463    2.191316   14.990129    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.257090   -0.024293   15.001199    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786043    1.836332   15.806338    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576883    4.032161   15.798367    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.505969    1.460383   16.619966    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307931    3.676779   16.590057    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206297    1.112395   17.532875    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985636    3.277282   17.529819    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898337    0.738001   18.258234    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672918    2.918565   18.264443    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.586748    0.383732   19.171347    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369909    2.604246   19.011096    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.844546    4.399326   10.092419    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684976    6.586547   10.073167    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.380852    6.257325   10.851238    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.990526    5.836666   11.650608    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.732653    5.506836   12.528570    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.511959    5.124950   13.337230    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197035    4.780245   14.154900    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657445    6.606967   15.012669    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869755    4.395335   15.006121    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390458    6.219230   15.812787    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.121814    5.861483   16.665443    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.762226    5.507932   17.557938    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475070    5.126134   18.242499    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.117958    4.718123   18.955974    ( 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 01:34:17  -109.698841  -2.14
iter:   2 01:35:01  -109.935196  -2.57  -2.37
iter:   3 01:35:46  -110.053947  -2.88  -2.34
iter:   4 01:36:29  -109.290586  -3.42  -2.25
iter:   5 01:37:11  -109.277015  -4.14  -2.94
iter:   6 01:37:56  -109.273411c -4.37  -3.06
iter:   7 01:38:41  -109.270349c -4.35  -3.15
iter:   8 01:39:25  -109.270156c -4.84  -3.32
iter:   9 01:40:08  -109.269671c -5.03  -3.40
iter:  10 01:40:54  -109.270010c -5.12  -3.52
iter:  11 01:41:38  -109.269025c -5.49  -3.55
iter:  12 01:42:20  -109.268878c -5.84  -3.79
iter:  13 01:43:05  -109.268776c -5.86  -3.88
iter:  14 01:43:50  -109.268623c -6.24  -4.05c
iter:  15 01:44:34  -109.268590c -6.23  -4.12c
iter:  16 01:45:18  -109.268578c -6.70  -4.18c
iter:  17 01:46:03  -109.268568c -6.97  -4.22c
iter:  18 01:46:47  -109.268594c -6.74  -4.24c
iter:  19 01:47:31  -109.268592c -7.14  -4.40c
iter:  20 01:48:13  -109.268624c -7.28  -4.47c
iter:  21 01:48:57  -109.268605c -7.15  -4.56c
iter:  22 01:49:41  -109.268609c -7.53c -4.75c

Converged after 22 iterations.

Dipole moment: (1.104908, 1.215803, -0.127997) |e|*Ang

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

Kinetic:       -193.300354
Potential:      +31.334376
External:        +0.000000
XC:             +56.426421
Entropy (-ST):   -2.075289
Local:           -2.691408
--------------------------
Free energy:   -110.306253
Extrapolated:  -109.268609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55788    1.41600
  0   283     -0.51575    1.22809
  0   284     -0.50551    1.17905
  0   285     -0.48911    1.09865

  1   282     -0.54740    1.37172
  1   283     -0.50379    1.17071
  1   284     -0.48585    1.08251
  1   285     -0.46142    0.96057


Fermi level: -0.46931

No gap

Forces in eV/Ang:
  0 Pd    0.03924   -0.00616   -0.03230
  1 Au    0.02982   -0.03665    0.03062
  2 Au   -0.02999    0.03379   -0.03882
  3 Pd   -0.02510    0.03179   -0.01102
  4 Pd   -0.02610   -0.05504   -0.06351
  5 Pd    0.00469    0.00931    0.01473
  6 Pd   -0.01953   -0.01749    0.05769
  7 Pd    0.02654    0.00772    0.05814
  8 Pd   -0.01451    0.05511   -0.03739
  9 Pd   -0.01343   -0.00336    0.03679
 10 Pd   -0.03897   -0.00848   -0.03113
 11 Pd   -0.02002    0.02928   -0.02630
 12 Au    0.04462   -0.01245    0.04959
 13 Pd    0.02166    0.01819    0.00282
 14 Pd    0.03216   -0.02350   -0.01582
 15 Pd    0.00116    0.00905   -0.00559
 16 Au   -0.01000   -0.01322   -0.04510
 17 Pd   -0.01998   -0.00956   -0.06097
 18 Pd    0.00843    0.01550    0.02002
 19 Pd   -0.00396    0.01208   -0.02631
 20 Pd    0.03398   -0.03922    0.04990
 21 Pd    0.01386    0.00225   -0.00060
 22 Au    0.00457   -0.01957   -0.01460
 23 Pd   -0.03496    0.01461   -0.00211
 24 Pd    0.03662   -0.00925    0.00529
 25 Pd    0.01150    0.02058    0.02582
 26 Pd   -0.03204   -0.00884   -0.02908
 27 Pd    0.01363    0.01863    0.05851
 28 Au   -0.00546   -0.02240    0.02066
 29 Au   -0.02240    0.03200   -0.04520
 30 Pd    0.00053   -0.00888   -0.03412
 31 Pd    0.00185   -0.06321    0.03785
 32 Pd   -0.00180   -0.01074    0.05251
 33 Pd    0.03316    0.00757   -0.02535
 34 Pd   -0.00162    0.02409    0.00827
 35 Au   -0.01745   -0.00485    0.04188
 36 Pd    0.01981    0.01933   -0.03953
 37 Pd   -0.03690    0.01052   -0.00085

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.343169    0.007584   10.206233    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.112415    2.188705   10.055673    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.618625    3.993849   10.722613    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807419    1.835812   10.905853    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271971    3.655210   11.609441    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466416    1.461195   11.649497    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942900    3.302817   12.531324    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.126429    1.119654   12.546870    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693620    2.907869   13.353456    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905854    0.753208   13.342626    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386038    2.569061   14.138687    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602713    0.379776   14.144018    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.075019    2.188140   14.998788    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.259239   -0.023731   15.003556    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789902    1.832976   15.804782    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575689    4.034242   15.797403    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.505949    1.457082   16.615018    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307502    3.675009   16.573223    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210275    1.115691   17.545072    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987404    3.276705   17.534793    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904609    0.732203   18.265895    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673805    2.916920   18.264833    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587280    0.384089   19.177364    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362338    2.609419   19.004099    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.848032    4.397880   10.096130    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689375    6.588025   10.078139    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.374369    6.257612   10.842883    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.983982    5.835483   11.653906    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.731424    5.503645   12.530772    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.508955    5.128143   13.326702    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198431    4.780381   14.148930    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656310    6.598465   15.020647    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870379    4.393668   15.017489    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397232    6.220734   15.810931    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.127046    5.866809   16.670824    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.759760    5.508301   17.575968    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475015    5.129581   18.234625    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.107209    4.715297   18.945075    ( 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 01:50:48  -109.358148  -2.70
iter:   2 01:51:32  -109.759751  -3.18  -2.76
iter:   3 01:52:16  -109.359411  -3.45  -2.36
iter:   4 01:52:57  -109.286578  -4.20  -2.76
iter:   5 01:53:39  -109.285034c -4.70  -3.30
iter:   6 01:54:22  -109.283801c -4.85  -3.37
iter:   7 01:55:04  -109.283176c -5.02  -3.51
iter:   8 01:55:47  -109.283527c -5.43  -3.65
iter:   9 01:56:29  -109.284046c -5.59  -3.70
iter:  10 01:57:13  -109.282915c -5.73  -3.60
iter:  11 01:57:55  -109.282864c -5.89  -3.87
iter:  12 01:58:37  -109.282835c -6.18  -4.06c
iter:  13 01:59:19  -109.282758c -6.55  -4.14c
iter:  14 02:00:00  -109.282757c -6.59  -4.24c
iter:  15 02:00:44  -109.282767c -6.69  -4.40c
iter:  16 02:01:27  -109.282658c -6.94  -4.14c
iter:  17 02:02:09  -109.282664c -7.29  -4.53c
iter:  18 02:02:52  -109.282666c -7.58c -4.67c

Converged after 18 iterations.

Dipole moment: (1.125792, 1.223700, -0.130476) |e|*Ang

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

Kinetic:       -193.565331
Potential:      +31.504713
External:        +0.000000
XC:             +56.496526
Entropy (-ST):   -2.068137
Local:           -2.684505
--------------------------
Free energy:   -110.316734
Extrapolated:  -109.282666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56202    1.41547
  0   283     -0.52007    1.22834
  0   284     -0.50986    1.17944
  0   285     -0.49136    1.08868

  1   282     -0.55359    1.37998
  1   283     -0.50670    1.16412
  1   284     -0.49022    1.08300
  1   285     -0.46401    0.95221


Fermi level: -0.47358

No gap

Forces in eV/Ang:
  0 Pd    0.00827   -0.00826   -0.01824
  1 Au    0.01528   -0.01627    0.03627
  2 Au   -0.01409    0.01445   -0.00715
  3 Pd   -0.00778    0.01053    0.00931
  4 Pd   -0.00756   -0.02203   -0.03069
  5 Pd    0.00490   -0.01227    0.00651
  6 Pd   -0.01037   -0.00536    0.02378
  7 Pd    0.02396   -0.01387    0.01530
  8 Pd   -0.02469    0.01877   -0.02450
  9 Pd    0.00099    0.00562    0.01455
 10 Pd   -0.01209    0.01484   -0.02167
 11 Pd   -0.02159    0.01050   -0.03591
 12 Au    0.01333   -0.01619    0.04145
 13 Pd    0.01804    0.00884    0.01003
 14 Pd    0.01775   -0.01858    0.00737
 15 Pd    0.01124   -0.00328   -0.00542
 16 Au    0.00775    0.01714   -0.01168
 17 Pd   -0.02188   -0.00735   -0.00377
 18 Pd    0.00155    0.01422    0.00074
 19 Pd   -0.00931   -0.00196   -0.01776
 20 Pd    0.00933   -0.00526    0.01287
 21 Pd    0.00921   -0.00161   -0.01288
 22 Au    0.01465   -0.00330   -0.03606
 23 Pd   -0.02483   -0.00037   -0.00906
 24 Pd    0.00676   -0.00167    0.01182
 25 Pd   -0.00116    0.02372    0.02487
 26 Pd    0.00526    0.00437   -0.01257
 27 Pd    0.02900    0.02023    0.02855
 28 Au   -0.02706   -0.00574    0.01961
 29 Au    0.02389    0.01025   -0.01618
 30 Pd   -0.01911   -0.00978   -0.02397
 31 Pd    0.00951   -0.02202    0.04515
 32 Pd   -0.01202   -0.00207    0.02750
 33 Pd    0.01143   -0.00870   -0.04168
 34 Pd   -0.02055    0.00705   -0.00351
 35 Au   -0.00820   -0.00091    0.01715
 36 Pd    0.00802   -0.00144   -0.02920
 37 Pd   -0.00369    0.00363    0.01375

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.349638    0.006337   10.209092    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.118582    2.184248   10.061144    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.616611    3.996313   10.712768    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805970    1.839619   10.907325    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268365    3.649550   11.596720    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465809    1.460811   11.647364    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939176    3.301583   12.537380    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.129177    1.119016   12.553822    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690349    2.914290   13.347044    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904662    0.753596   13.346474    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383322    2.572130   14.132727    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599343    0.382762   14.137011    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.078330    2.184228   15.008397    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262428   -0.022514   15.006571    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793731    1.829043   15.805885    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576403    4.034649   15.796344    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.507331    1.457881   16.612357    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304798    3.673056   16.564744    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212454    1.119188   17.551497    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987271    3.275576   17.535965    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908596    0.729469   18.270517    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675234    2.915512   18.263095    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.589635    0.384721   19.175624    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355348    2.611719   18.998779    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.849795    4.397057   10.099913    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691442    6.591570   10.084052    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372369    6.258503   10.837228    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.983838    5.837055   11.657942    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.727873    5.501480   12.534103    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.510792    5.130087   13.318754    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196484    4.779181   14.143139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656850    6.592426   15.030629    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869114    4.392832   15.026612    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.402025    6.220457   15.804949    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.126994    5.870363   16.673038    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.757795    5.508474   17.587514    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475253    5.130769   18.227065    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.101812    4.713762   18.940986    ( 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 02:03:56  -109.311129  -2.98
iter:   2 02:04:39  -109.310465  -3.72  -3.03
iter:   3 02:05:21  -109.336858c -4.10  -3.04
iter:   4 02:06:04  -109.290339c -4.50  -2.84
iter:   5 02:06:48  -109.289037c -5.10  -3.43
iter:   6 02:07:30  -109.288762c -5.27  -3.52
iter:   7 02:08:13  -109.288343c -5.32  -3.65
iter:   8 02:08:56  -109.288316c -5.63  -3.86
iter:   9 02:09:38  -109.288446c -6.00  -3.99
iter:  10 02:10:20  -109.288423c -6.10  -3.97
iter:  11 02:11:00  -109.288223c -6.35  -3.96
iter:  12 02:11:36  -109.288252c -6.45  -4.16c
iter:  13 02:12:17  -109.288178c -6.79  -4.34c
iter:  14 02:12:58  -109.288171c -6.96  -4.48c
iter:  15 02:13:41  -109.288147c -7.07  -4.63c
iter:  16 02:14:23  -109.288145c -7.47c -4.71c

Converged after 16 iterations.

Dipole moment: (1.149065, 1.247426, -0.132895) |e|*Ang

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

Kinetic:       -193.458152
Potential:      +31.413036
External:        +0.000000
XC:             +56.474075
Entropy (-ST):   -2.064507
Local:           -2.684851
--------------------------
Free energy:   -110.320398
Extrapolated:  -109.288145

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56362    1.41514
  0   283     -0.52158    1.22756
  0   284     -0.51134    1.17849
  0   285     -0.49169    1.08202

  1   282     -0.55656    1.38551
  1   283     -0.50719    1.15834
  1   284     -0.49192    1.08311
  1   285     -0.46526    0.95005


Fermi level: -0.47525

No gap

Forces in eV/Ang:
  0 Pd   -0.01001   -0.00626   -0.00741
  1 Au   -0.00566    0.00351    0.01786
  2 Au    0.00245   -0.00125    0.00997
  3 Pd    0.01423   -0.00379    0.01096
  4 Pd    0.01120    0.00331   -0.00885
  5 Pd    0.00942   -0.00796   -0.00244
  6 Pd   -0.01176    0.00247    0.01368
  7 Pd    0.00071   -0.00551   -0.00357
  8 Pd   -0.01115   -0.00362    0.01103
  9 Pd    0.00233    0.00310    0.01431
 10 Pd    0.00666   -0.00488   -0.01501
 11 Pd    0.01052    0.01479   -0.01087
 12 Au   -0.00574   -0.00449    0.00077
 13 Pd   -0.01477    0.00054    0.01067
 14 Pd    0.00641   -0.00281   -0.00406
 15 Pd   -0.00021   -0.00711   -0.02623
 16 Au    0.01078    0.00475   -0.03346
 17 Pd   -0.00070    0.01200    0.02587
 18 Pd   -0.00803   -0.00784    0.00187
 19 Pd   -0.00480    0.00548   -0.00707
 20 Pd   -0.00582    0.00734   -0.00381
 21 Pd   -0.01095    0.00605   -0.01531
 22 Au    0.01181   -0.00905   -0.03300
 23 Pd    0.00183   -0.00077    0.00376
 24 Pd   -0.01101    0.00573    0.00720
 25 Pd   -0.00963    0.00295    0.01524
 26 Pd    0.02737    0.00109   -0.00773
 27 Pd    0.01602    0.00924    0.00440
 28 Au   -0.00982    0.00688    0.03087
 29 Au    0.00497    0.00060   -0.00260
 30 Pd    0.00153   -0.00660   -0.00474
 31 Pd    0.01165   -0.00736    0.01186
 32 Pd   -0.01263   -0.00222    0.00065
 33 Pd    0.00010   -0.00797   -0.03490
 34 Pd   -0.01425   -0.01109   -0.01413
 35 Au   -0.01469    0.00428   -0.00158
 36 Pd    0.00882   -0.00248   -0.01772
 37 Pd    0.00792    0.00008    0.00665

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.841    18.840   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     90.877    90.877   1.5% ||
Hamiltonian:                                12.830     0.077   0.0% |
 Atomic:                                     1.628     0.573   0.0% |
  XC Correction:                             1.055     1.055   0.0% |
 Calculate atomic Hamiltonians:              6.900     6.900   0.1% |
 Communicate:                                0.146     0.146   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 4.026     4.026   0.1% |
LCAO initialization:                        62.393     0.380   0.0% |
 LCAO eigensolver:                           4.838     0.002   0.0% |
  Calculate projections:                     0.025     0.025   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.079     0.079   0.0% |
  Orbital Layouts:                           0.258     0.258   0.0% |
  Potential matrix:                          4.390     4.390   0.1% |
  Sum over cells:                            0.051     0.051   0.0% |
 LCAO to grid:                              56.020    56.020   0.9% |
 Set positions (LCAO WFS):                   1.156     0.241   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.634     0.634   0.0% |
  ST tci:                                    0.217     0.217   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.776     0.776   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                5982.276    87.059   1.4% ||
 Davidson:                                5063.785   953.438  15.4% |-----|
  Apply H:                                 575.254   560.968   9.0% |---|
   HMM T:                                   14.286    14.286   0.2% |
  Subspace diag:                           924.409     0.045   0.0% |
   calc_h_matrix:                          705.706   129.401   2.1% ||
    Apply H:                               576.305   561.718   9.1% |---|
     HMM T:                                 14.586    14.586   0.2% |
   diagonalize:                             14.969    14.969   0.2% |
   rotate_psi:                             203.688   203.688   3.3% ||
  calc. matrices:                         1889.581   752.950  12.1% |----|
   Apply H:                               1136.631  1108.964  17.9% |------|
    HMM T:                                  27.667    27.667   0.4% |
  diagonalize:                             394.906   394.906   6.4% |--|
  rotate_psi:                              326.198   326.198   5.3% |-|
 Density:                                  514.511     0.009   0.0% |
  Atomic density matrices:                   1.494     1.494   0.0% |
  Mix:                                     210.770   210.770   3.4% ||
  Multipole moments:                         0.105     0.105   0.0% |
  Pseudo density:                          302.132   302.124   4.9% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              298.359     1.893   0.0% |
  Atomic:                                   37.911    14.881   0.2% |
   XC Correction:                           23.030    23.030   0.4% |
  Calculate atomic Hamiltonians:           162.677   162.677   2.6% ||
  Communicate:                               3.991     3.991   0.1% |
  Poisson:                                   1.183     1.183   0.0% |
  XC 3D grid:                               90.704    90.704   1.5% ||
 Orthonormalize:                            18.562     0.004   0.0% |
  calc_s_matrix:                             3.015     3.015   0.0% |
  inverse-cholesky:                          0.253     0.253   0.0% |
  projections:                              10.664    10.664   0.2% |
  rotate_psi_s:                              4.626     4.626   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.857    33.857   0.5% |
-------------------------------------------------------------------
Total:                                              6201.881 100.0%

Memory usage: 921.22 MiB
Date: Mon Mar 27 02:14:37 2023
