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

User:   lacmarco@node058.cluster
Date:   Mon Mar 27 05:56:13 2023
Arch:   x86_64
Pid:    91080
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.18 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 05:58:09  -144.701739
iter:   2 05:58:53  -134.988278  -1.32  -1.20
iter:   3 05:59:29  -138.472388  -1.50  -1.27
iter:   4 06:00:05  -148.646804  -1.09  -1.26
iter:   5 06:00:40  -132.456842  -0.61  -1.27
iter:   6 06:01:17  -120.353272  -1.64  -1.66
iter:   7 06:01:53  -114.891541  -1.66  -1.78
iter:   8 06:02:29  -114.128485  -2.37  -1.79
iter:   9 06:03:06  -113.239954  -2.31  -1.89
iter:  10 06:03:42  -112.394678  -2.25  -1.97
iter:  11 06:04:18  -112.049383  -2.94  -2.14
iter:  12 06:04:55  -111.868399  -2.84  -2.19
iter:  13 06:05:31  -111.787774c -3.11  -2.28
iter:  14 06:06:08  -111.709428c -3.14  -2.30
iter:  15 06:06:44  -111.658341c -3.56  -2.34
iter:  16 06:07:20  -111.708267c -3.75  -2.38
iter:  17 06:07:56  -111.646761c -3.38  -2.40
iter:  18 06:08:33  -111.673046c -3.82  -2.53
iter:  19 06:09:09  -111.656448c -4.25  -2.56
iter:  20 06:09:46  -111.632889c -3.43  -2.66
iter:  21 06:10:23  -111.627780c -4.20  -2.93
iter:  22 06:11:01  -111.622395c -4.49  -3.15
iter:  23 06:11:38  -111.620045c -4.69  -3.25
iter:  24 06:12:15  -111.619071c -5.40  -3.57
iter:  25 06:12:52  -111.619282c -6.01  -3.74
iter:  26 06:13:29  -111.619317c -5.61  -3.80
iter:  27 06:14:07  -111.619331c -6.54  -3.95
iter:  28 06:14:44  -111.619720c -6.89  -4.01c
iter:  29 06:15:21  -111.619721c -6.71  -3.98
iter:  30 06:15:59  -111.619969c -6.71  -4.14c
iter:  31 06:16:36  -111.619764c -6.72  -4.24c
iter:  32 06:17:13  -111.619843c -7.60c -4.40c

Converged after 32 iterations.

Dipole moment: (-1.591722, -0.766548, 0.026997) |e|*Ang

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

Kinetic:       -181.727201
Potential:      +17.656933
External:        +0.000000
XC:             +56.340313
Entropy (-ST):   -2.157431
Local:           -2.811174
--------------------------
Free energy:   -112.698559
Extrapolated:  -111.619843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40078    1.44992
  0   291     -0.34408    1.19842
  0   292     -0.32515    1.10605
  0   293     -0.31203    1.04083

  1   290     -0.36885    1.31397
  1   291     -0.34994    1.22639
  1   292     -0.32506    1.10560
  1   293     -0.30006    0.98100


Fermi level: -0.30386

No gap

Forces in eV/Ang:
  0 Pd    0.28174    0.09319    0.61997
  1 Pd    0.10337   -0.02024    0.44478
  2 Pd   -0.00319    0.03746   -0.18700
  3 Pd   -0.01409    0.07347   -0.17270
  4 Pd    0.03431   -0.16434   -0.44839
  5 Pd    0.09800   -0.10955   -0.33597
  6 Pd   -0.19854    0.10503   -0.25863
  7 Pd   -0.25531    0.00655   -0.14249
  8 Au    0.01448   -0.01385   -0.01016
  9 Au   -0.20671    0.02841   -0.05823
 10 Pd    0.14236   -0.31526    0.14592
 11 Pd    0.27849    0.08930    0.05156
 12 Pd   -0.08082   -0.13649    0.10861
 13 Pd    0.16378    0.20504   -0.16527
 14 Pd   -0.04854    0.07422    0.27918
 15 Pd   -0.05884    0.04681    0.27796
 16 Pd   -0.07249    0.16827   -0.41283
 17 Pd   -0.09057   -0.29013   -0.10015
 18 Pd    0.39062    0.06988    0.07763
 19 Pd    0.24927   -0.27833    0.18812
 20 Pd   -0.10605   -0.04000   -0.10622
 21 Pd   -0.19838    0.10298   -0.17382
 22 Au   -0.42412    0.32600    0.47616
 23 Au    0.13130    0.12499    0.32542
 24 Pd   -0.03842    0.01034    0.26859
 25 Pd   -0.11329   -0.05916   -0.04266
 26 Pd    0.11895    0.01284   -0.22621
 27 Pd   -0.05682   -0.00438   -0.39409
 28 Pd   -0.32005    0.04613   -0.09156
 29 Au    0.01969   -0.02114   -0.02773
 30 Au    0.16059   -0.09721   -0.12637
 31 Pd   -0.15634    0.05693    0.23320
 32 Pd    0.12232   -0.00211   -0.00340
 33 Pd   -0.31828    0.11713   -0.00097
 34 Au    0.45349    0.01674   -0.04516
 35 Pd    0.26732   -0.02522    0.19909
 36 Pd   -0.29550    0.02522   -0.12963
 37 Au    0.02359   -0.16837    0.29922
 38 Pd   -0.00013   -0.09366   -0.32127

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307821    0.009319   10.131011    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084817    2.196188   10.113491    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587080    4.033800   10.869539    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791158    1.839190   10.870969    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283078    3.647252   11.662625    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494616    1.454520   11.673867    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952042    3.307820   12.500826    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151532    1.099760   12.512441    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.691432    2.929564   13.344898    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.874480    0.735578   13.340091    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396468    2.533054   14.179731    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.615248    0.375299   14.170295    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066398    2.184563   14.995226    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296025    0.020504   14.967837    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787713    1.839265   15.831507    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581515    4.034735   15.831386    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.477566    1.482302   16.581531    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.270590    3.634673   16.612800    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216125    1.106094   17.449803    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996822    3.269485   17.460852    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884546    0.728738   18.250642    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670145    2.941247   18.243883    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.544987    0.398969   19.128105    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.395362    2.577080   19.113031    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865470    4.397457   10.095873    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.652815    6.588719   10.064748    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.394127    6.229550   10.865618    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.068797    5.861459   11.668055    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734723    5.500142   12.517533    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.486784    5.127046   13.343141    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.193123    4.753071   14.152502    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.648510    6.600328   15.007684    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881544    4.396212   14.984024    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.350403    6.239979   15.803493    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.119828    5.863572   16.618298    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793459    5.493006   17.461948    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.455265    5.131682   18.248302    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.179422    4.745954   19.110411    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971882    6.951637   19.048363    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:18:27  -121.673834  -1.39
iter:   2 06:19:08  -176.642646  -0.90  -1.71
iter:   3 06:19:45  -118.340394  -1.55  -1.32
iter:   4 06:20:23  -113.089650  -1.99  -1.92
iter:   5 06:21:01  -112.513753  -2.86  -2.26
iter:   6 06:21:39  -112.354010  -2.81  -2.36
iter:   7 06:22:17  -111.986818  -3.27  -2.31
iter:   8 06:22:55  -111.922081  -3.46  -2.58
iter:   9 06:23:33  -111.907090c -4.03  -2.76
iter:  10 06:24:11  -111.902753c -3.93  -2.86
iter:  11 06:24:50  -111.897816c -4.42  -2.96
iter:  12 06:25:27  -111.894467c -4.66  -3.05
iter:  13 06:26:05  -111.893656c -4.64  -3.17
iter:  14 06:26:44  -111.917672c -4.76  -3.30
iter:  15 06:27:22  -111.893278c -4.80  -3.00
iter:  16 06:28:00  -111.892976c -5.46  -3.48
iter:  17 06:28:38  -111.892657c -5.21  -3.62
iter:  18 06:29:16  -111.892979c -5.62  -3.80
iter:  19 06:29:55  -111.892705c -6.16  -3.84
iter:  20 06:30:32  -111.892867c -6.39  -3.90
iter:  21 06:31:10  -111.892458c -6.15  -3.96
iter:  22 06:31:49  -111.892792c -6.75  -4.09c
iter:  23 06:32:26  -111.892502c -6.79  -4.13c
iter:  24 06:33:04  -111.892542c -6.76  -4.23c
iter:  25 06:33:42  -111.892539c -6.94  -4.43c
iter:  26 06:34:21  -111.892622c -7.27  -4.60c
iter:  27 06:34:58  -111.892565c -7.49c -4.64c

Converged after 27 iterations.

Dipole moment: (-1.192341, -1.507855, 0.111614) |e|*Ang

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

Kinetic:       -188.679692
Potential:      +23.524615
External:        +0.000000
XC:             +57.171106
Entropy (-ST):   -2.153829
Local:           -2.831680
--------------------------
Free energy:   -112.969479
Extrapolated:  -111.892565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40637    1.42770
  0   291     -0.35748    1.20948
  0   292     -0.34042    1.12665
  0   293     -0.31967    1.02361

  1   290     -0.37732    1.30209
  1   291     -0.36481    1.24426
  1   292     -0.33458    1.09783
  1   293     -0.30638    0.95718


Fermi level: -0.31495

No gap

Forces in eV/Ang:
  0 Pd    0.18494    0.04581    0.22732
  1 Pd    0.09365   -0.03345    0.15745
  2 Pd    0.01858    0.03712   -0.07356
  3 Pd    0.05313    0.00829   -0.06163
  4 Pd   -0.12443   -0.01119   -0.23803
  5 Pd   -0.09390    0.04621   -0.20652
  6 Pd   -0.05046   -0.00443    0.02993
  7 Pd   -0.07242    0.06457    0.08745
  8 Au    0.02318   -0.03656   -0.03335
  9 Au   -0.02062    0.00279    0.00386
 10 Pd    0.03307    0.05956   -0.13100
 11 Pd   -0.00734   -0.05189   -0.08920
 12 Pd    0.07136    0.01633   -0.01323
 13 Pd    0.06569   -0.03141   -0.04947
 14 Pd   -0.04795   -0.00187   -0.06256
 15 Pd   -0.00304    0.03062   -0.04436
 16 Pd   -0.01118   -0.08065    0.12057
 17 Pd    0.07351    0.04639    0.06081
 18 Pd    0.06657    0.09072    0.13220
 19 Pd    0.00847    0.01029    0.14676
 20 Pd   -0.03202   -0.01770    0.08938
 21 Pd    0.01305    0.00731    0.03865
 22 Au   -0.08573    0.08303    0.12865
 23 Au   -0.02406   -0.02281    0.08790
 24 Pd    0.01051   -0.03857    0.05870
 25 Pd    0.05710   -0.06223   -0.01270
 26 Pd    0.00834    0.04026   -0.08528
 27 Pd   -0.20250   -0.06271   -0.14406
 28 Pd   -0.07087    0.01419    0.03080
 29 Au    0.03429   -0.02712   -0.05995
 30 Au    0.01036    0.01578   -0.03861
 31 Pd   -0.05122   -0.05456   -0.03023
 32 Pd    0.05404   -0.06040   -0.03255
 33 Pd    0.09738    0.00845    0.04731
 34 Au   -0.07186    0.02595    0.04008
 35 Pd    0.08289   -0.01545    0.19274
 36 Pd    0.01412   -0.00281    0.01124
 37 Au   -0.01800    0.02342   -0.04780
 38 Pd   -0.08151   -0.06348   -0.21863

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.334766    0.016420   10.169115    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097744    2.191873   10.140164    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589213    4.038860   10.857456    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797167    1.841507   10.860555    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269028    3.642938   11.626383    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485326    1.457974   11.643390    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942473    3.309211   12.499644    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138340    1.107494   12.520158    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.694429    2.925000   13.340779    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.868282    0.736425   13.339485    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402962    2.534334   14.166940    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619456    0.370806   14.160714    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073341    2.184002   14.995644    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306756    0.020535   14.958991    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781174    1.840396   15.829216    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580085    4.039199   15.831219    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.474927    1.475856   16.588229    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277609    3.634859   16.618146    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.231093    1.118067   17.466809    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002363    3.265627   17.481587    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878838    0.725921   18.259248    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668070    2.943986   18.245274    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.527150    0.414700   19.151953    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.394916    2.576666   19.129327    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866010    4.393097   10.107689    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657485    6.580302   10.062473    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.397277    6.234532   10.851439    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.043880    5.853983   11.643885    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.720534    5.502656   12.519498    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.491187    5.123462   13.335565    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.197270    4.753161   14.145646    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.639621    6.594930   15.008368    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.890146    4.389050   14.980122    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.356089    6.243109   15.809055    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.119616    5.866937   16.622202    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.808105    5.490724   17.488307    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.451547    5.131810   18.247266    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177728    4.745649   19.110226    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.962267    6.942444   19.016725    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:35:55  -114.735353  -1.99
iter:   2 06:36:34  -136.603640  -1.47  -1.98
iter:   3 06:37:12  -114.078912  -2.05  -1.57
iter:   4 06:37:49  -112.141176  -2.57  -2.17
iter:   5 06:38:27  -112.023293  -3.42  -2.64
iter:   6 06:39:05  -112.058013c -3.76  -2.78
iter:   7 06:39:44  -111.977413c -4.09  -2.70
iter:   8 06:40:21  -111.979687c -4.61  -3.06
iter:   9 06:40:58  -111.969797c -4.50  -3.05
iter:  10 06:41:37  -111.968297c -4.81  -3.30
iter:  11 06:42:15  -111.968099c -5.38  -3.42
iter:  12 06:42:53  -111.967683c -5.43  -3.46
iter:  13 06:43:31  -111.967690c -5.07  -3.40
iter:  14 06:44:09  -111.966974c -5.78  -3.74
iter:  15 06:44:47  -111.966875c -5.82  -3.73
iter:  16 06:45:24  -111.966589c -5.90  -4.00c
iter:  17 06:46:03  -111.966637c -6.48  -4.19c
iter:  18 06:46:40  -111.966881c -6.72  -4.29c
iter:  19 06:47:18  -111.966640c -7.05  -4.34c
iter:  20 06:47:56  -111.966909c -6.96  -4.35c
iter:  21 06:48:28  -111.966887c -7.30  -4.48c
iter:  22 06:49:00  -111.966866c -7.49c -4.65c

Converged after 22 iterations.

Dipole moment: (-1.192855, -1.228344, 0.078906) |e|*Ang

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

Kinetic:       -191.118838
Potential:      +25.500569
External:        +0.000000
XC:             +57.541617
Entropy (-ST):   -2.140968
Local:           -2.819731
--------------------------
Free energy:   -113.037350
Extrapolated:  -111.966866

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41277    1.41537
  0   291     -0.36965    1.22269
  0   292     -0.35074    1.13116
  0   293     -0.33019    1.02916

  1   290     -0.38744    1.30538
  1   291     -0.37585    1.25195
  1   292     -0.34416    1.09868
  1   293     -0.31655    0.96100


Fermi level: -0.32436

No gap

Forces in eV/Ang:
  0 Pd    0.11407    0.01651    0.04473
  1 Pd    0.07573   -0.04126    0.04251
  2 Pd   -0.01597    0.03641   -0.03333
  3 Pd    0.03359   -0.00541   -0.00705
  4 Pd   -0.08401    0.01425   -0.13691
  5 Pd   -0.07472    0.04547   -0.12023
  6 Pd   -0.00202   -0.00159    0.07768
  7 Pd   -0.01350    0.03186    0.12753
  8 Au    0.02144   -0.01741   -0.06477
  9 Au    0.01060   -0.03202   -0.04068
 10 Pd   -0.02082    0.05610   -0.04129
 11 Pd   -0.00450   -0.00230   -0.06132
 12 Pd    0.01669    0.04322    0.03109
 13 Pd   -0.04088   -0.02070    0.04350
 14 Pd    0.00206   -0.04104   -0.02141
 15 Pd    0.04504   -0.01961   -0.05820
 16 Pd    0.03587   -0.01974    0.05990
 17 Pd    0.02739    0.01189    0.01638
 18 Pd   -0.01058    0.03225    0.02984
 19 Pd    0.00726    0.07611    0.06594
 20 Pd    0.01572   -0.00950    0.04864
 21 Pd    0.04348   -0.01871    0.03460
 22 Au   -0.04968    0.01792    0.07764
 23 Au   -0.04164   -0.00058    0.02412
 24 Pd    0.02038   -0.02728    0.01916
 25 Pd    0.08995   -0.03083    0.04367
 26 Pd   -0.05526    0.03707   -0.06434
 27 Pd   -0.12644   -0.06180   -0.03600
 28 Pd   -0.00526   -0.00401   -0.01032
 29 Au    0.00220    0.01157   -0.04912
 30 Au   -0.00254    0.02012   -0.01430
 31 Pd    0.01671   -0.04352    0.00960
 32 Pd   -0.02402   -0.00980    0.06032
 33 Pd    0.05245    0.00368    0.01253
 34 Au   -0.00839   -0.02393   -0.09339
 35 Pd   -0.02691   -0.01033    0.06394
 36 Pd    0.07997   -0.01627    0.03528
 37 Au   -0.04990    0.02861   -0.03916
 38 Pd   -0.05555   -0.02445   -0.05951

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.365979    0.022695   10.197182    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115715    2.183476   10.161745    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587350    4.046947   10.845590    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804506    1.842339   10.853678    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251007    3.641726   11.586215    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471240    1.465170   11.609289    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936388    3.310719   12.508592    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128447    1.115408   12.541656    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699105    2.920433   13.328787    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.865309    0.731912   13.332016    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403613    2.539980   14.157594    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.623590    0.369951   14.148117    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077474    2.189104   15.002116    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305919    0.019706   14.960890    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778628    1.835087   15.828363    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586120    4.038173   15.825170    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478896    1.472470   16.595195    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283373    3.633310   16.621437    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239374    1.128296   17.478504    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008500    3.273148   17.501743    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878083    0.722920   18.268797    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671932    2.943183   18.249218    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.507756    0.427051   19.178583    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.389653    2.577948   19.142867    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869013    4.387306   10.118173    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672222    6.571675   10.068189    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.390929    6.242399   10.833372    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014118    5.841366   11.624844    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.710833    5.503451   12.517410    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.493321    5.123814   13.324670    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.200264    4.755250   14.139410    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.637301    6.586728   15.012987    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.890775    4.384942   14.988427    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.362651    6.246220   15.813006    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.123705    5.864465   16.607984    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.812145    5.487957   17.510240    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.459528    5.129543   18.251008    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.169390    4.748101   19.107494    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.949959    6.934153   18.992172    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:49:48  -113.582184  -2.03
iter:   2 06:50:20  -124.393493  -1.82  -2.11
iter:   3 06:50:52  -112.707524  -2.22  -1.74
iter:   4 06:51:25  -112.050678  -2.93  -2.35
iter:   5 06:51:56  -112.078487  -3.51  -2.83
iter:   6 06:52:29  -112.021988c -4.20  -2.71
iter:   7 06:53:01  -112.016416c -4.64  -3.02
iter:   8 06:53:33  -112.011133c -4.34  -3.09
iter:   9 06:54:04  -112.008234c -4.78  -3.30
iter:  10 06:54:37  -112.007791c -5.11  -3.45
iter:  11 06:55:09  -112.007792c -5.36  -3.56
iter:  12 06:55:45  -112.007578c -5.52  -3.52
iter:  13 06:56:27  -112.007569c -5.71  -3.74
iter:  14 06:57:10  -112.007095c -6.08  -3.95
iter:  15 06:57:55  -112.007691c -6.07  -3.95
iter:  16 06:58:41  -112.007256c -6.52  -4.04c
iter:  17 06:59:22  -112.007254c -6.71  -4.21c
iter:  18 07:00:05  -112.007321c -6.85  -4.29c
iter:  19 07:00:51  -112.007160c -7.17  -4.33c
iter:  20 07:01:36  -112.007225c -7.16  -4.43c
iter:  21 07:02:20  -112.007297c -7.46c -4.54c

Converged after 21 iterations.

Dipole moment: (-1.658139, -1.019545, 0.055754) |e|*Ang

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

Kinetic:       -192.901093
Potential:      +26.919479
External:        +0.000000
XC:             +57.848161
Entropy (-ST):   -2.126542
Local:           -2.810572
--------------------------
Free energy:   -113.070568
Extrapolated:  -112.007297

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42188    1.40735
  0   291     -0.38592    1.24739
  0   292     -0.36201    1.13230
  0   293     -0.34214    1.03377

  1   290     -0.40068    1.31534
  1   291     -0.38804    1.25734
  1   292     -0.35501    1.09781
  1   293     -0.32791    0.96262


Fermi level: -0.33539

No gap

Forces in eV/Ang:
  0 Pd    0.04130   -0.00761   -0.03976
  1 Pd    0.03752   -0.03502   -0.01392
  2 Pd   -0.02526    0.00388   -0.02681
  3 Pd    0.00211    0.00179   -0.00542
  4 Pd   -0.00899   -0.00441   -0.02526
  5 Pd    0.02405   -0.00436   -0.03557
  6 Pd    0.02227   -0.00344    0.07316
  7 Pd   -0.01037    0.00316    0.06820
  8 Au   -0.02922    0.02364   -0.00114
  9 Au    0.01381    0.01289    0.03176
 10 Pd   -0.03886    0.04762    0.00343
 11 Pd   -0.01477    0.03156   -0.02454
 12 Pd    0.00198   -0.00385    0.04671
 13 Pd   -0.03626    0.01194    0.02908
 14 Pd    0.03079   -0.02467   -0.01472
 15 Pd    0.02293   -0.03172   -0.02783
 16 Pd    0.02165    0.00565    0.02878
 17 Pd   -0.00218    0.01053   -0.00932
 18 Pd   -0.02564   -0.00646   -0.01780
 19 Pd    0.00749    0.04184    0.02004
 20 Pd    0.00713    0.00064    0.00624
 21 Pd    0.04227   -0.00913   -0.00062
 22 Au    0.03071   -0.03794    0.01396
 23 Au   -0.03411   -0.01533   -0.01146
 24 Pd    0.00066   -0.00764   -0.01692
 25 Pd    0.04354    0.00670    0.01674
 26 Pd   -0.03800    0.00786   -0.04670
 27 Pd   -0.00720   -0.01171    0.01050
 28 Pd   -0.00484   -0.00832    0.03003
 29 Au    0.00353    0.02729   -0.01588
 30 Au   -0.07406   -0.00321   -0.03075
 31 Pd    0.02934   -0.00884    0.00444
 32 Pd    0.03655   -0.02703    0.02202
 33 Pd    0.02791   -0.00867   -0.01015
 34 Au   -0.04028   -0.00286   -0.01823
 35 Pd   -0.00697   -0.00800   -0.02024
 36 Pd    0.03408   -0.01255    0.00512
 37 Au   -0.03197    0.04191   -0.03611
 38 Pd   -0.05450    0.00414    0.03295

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.377601    0.023308   10.199997    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.123776    2.177785   10.165672    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584196    4.048965   10.839593    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806167    1.842948   10.851081    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246515    3.640463   11.574325    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471660    1.465711   11.597614    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937205    3.310807   12.518057    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.124501    1.117422   12.553117    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.696520    2.922275   13.326631    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.865763    0.732889   13.334560    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399739    2.545970   14.156128    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.623202    0.373471   14.142871    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078586    2.189109   15.008842    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302434    0.021382   14.963789    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781433    1.831581   15.826858    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589535    4.034605   15.821473    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481759    1.472565   16.599288    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284216    3.633817   16.620950    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239156    1.129876   17.479268    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011079    3.278481   17.508673    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878281    0.722314   18.271262    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677036    2.942335   18.249486    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.506719    0.425892   19.186450    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.385040    2.576516   19.145064    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869492    4.385306   10.118899    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679630    6.570593   10.070800    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.385889    6.244810   10.823904    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.007299    5.837669   11.621125    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.707395    5.502814   12.520629    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.494355    5.126856   13.320680    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.192437    4.755001   14.134194    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.639628    6.584254   15.014658    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.895960    4.380688   14.992017    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.366693    6.246048   15.812711    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.120328    5.863997   16.603892    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.813282    5.486417   17.512999    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463983    5.127772   18.251864    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.164308    4.753118   19.103336    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.941095    6.932705   18.990000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:03:25  -112.149368  -2.91
iter:   2 07:04:11  -113.931128  -2.81  -2.63
iter:   3 07:04:57  -112.059859  -3.18  -2.08
iter:   4 07:05:38  -112.021169  -4.02  -2.90
iter:   5 07:06:23  -112.019617c -4.71  -3.36
iter:   6 07:07:09  -112.018655c -5.05  -3.44
iter:   7 07:07:53  -112.017721c -5.19  -3.57
iter:   8 07:08:36  -112.018400c -5.69  -3.69
iter:   9 07:09:18  -112.017082c -5.80  -3.75
iter:  10 07:09:58  -112.017620c -5.98  -3.88
iter:  11 07:10:35  -112.017450c -6.36  -4.04c
iter:  12 07:11:11  -112.017437c -6.45  -4.11c
iter:  13 07:11:48  -112.017479c -6.69  -4.26c
iter:  14 07:12:26  -112.017250c -6.69  -4.37c
iter:  15 07:13:03  -112.017383c -7.19  -4.42c
iter:  16 07:13:40  -112.017252c -7.44c -4.50c

Converged after 16 iterations.

Dipole moment: (-1.879508, -1.024393, 0.058599) |e|*Ang

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

Kinetic:       -193.573222
Potential:      +27.472992
External:        +0.000000
XC:             +57.938902
Entropy (-ST):   -2.121659
Local:           -2.795094
--------------------------
Free energy:   -113.078082
Extrapolated:  -112.017252

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42576    1.40598
  0   291     -0.39144    1.25352
  0   292     -0.36622    1.13232
  0   293     -0.34643    1.03409

  1   290     -0.40579    1.31936
  1   291     -0.39239    1.25794
  1   292     -0.35915    1.09739
  1   293     -0.33312    0.96760


Fermi level: -0.33961

No gap

Forces in eV/Ang:
  0 Pd    0.01738   -0.00924   -0.02936
  1 Pd    0.01584   -0.01364    0.00168
  2 Pd   -0.01033   -0.01028   -0.01115
  3 Pd    0.00956    0.00191    0.00241
  4 Pd    0.01113   -0.00696   -0.01234
  5 Pd    0.01491   -0.00581   -0.01132
  6 Pd   -0.00495   -0.00728    0.01707
  7 Pd    0.00694   -0.00159    0.00728
  8 Au    0.00511    0.01679   -0.02453
  9 Au   -0.00198    0.00670    0.01293
 10 Pd   -0.02782    0.01204    0.00543
 11 Pd   -0.00083    0.02560   -0.02041
 12 Pd   -0.00757    0.00757    0.03559
 13 Pd   -0.02529   -0.00746    0.02431
 14 Pd    0.02059   -0.00949    0.01953
 15 Pd    0.01618   -0.00661    0.00008
 16 Pd    0.00753    0.00299    0.00632
 17 Pd   -0.00092    0.00066   -0.00451
 18 Pd   -0.01240   -0.01807    0.00117
 19 Pd    0.01065    0.00859    0.00725
 20 Pd    0.01266    0.00541   -0.00172
 21 Pd    0.01068   -0.00877   -0.00417
 22 Au    0.00038   -0.01987   -0.00496
 23 Au   -0.00568    0.00218   -0.00908
 24 Pd   -0.00597   -0.00367   -0.00723
 25 Pd    0.01133    0.00958    0.01806
 26 Pd   -0.00625   -0.00285   -0.02530
 27 Pd    0.01261    0.00168    0.00209
 28 Pd    0.00373    0.01084    0.00978
 29 Au   -0.02167    0.02023   -0.03415
 30 Au   -0.00753   -0.00359   -0.00575
 31 Pd    0.01272   -0.00114    0.01109
 32 Pd   -0.02254    0.00762    0.02777
 33 Pd    0.00196   -0.00089   -0.00202
 34 Au   -0.00542   -0.01248   -0.01747
 35 Pd   -0.00648    0.00366   -0.02127
 36 Pd   -0.00793   -0.00011   -0.00891
 37 Au   -0.02635    0.00547   -0.00771
 38 Pd   -0.01079    0.00456    0.03583

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.170    14.170   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     63.284    63.284   1.4% ||
Hamiltonian:                                11.617     0.059   0.0% |
 Atomic:                                     2.926     2.200   0.0% |
  XC Correction:                             0.726     0.726   0.0% |
 Calculate atomic Hamiltonians:              5.383     5.383   0.1% |
 Communicate:                                0.105     0.105   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.038     0.038   0.0% |
 XC 3D grid:                                 3.106     3.106   0.1% |
LCAO initialization:                        60.868     0.403   0.0% |
 LCAO eigensolver:                           4.600     0.003   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.358     0.358   0.0% |
  Potential matrix:                          4.138     4.138   0.1% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                              54.707    54.707   1.2% |
 Set positions (LCAO WFS):                   1.158     0.243   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.624     0.624   0.0% |
  ST tci:                                    0.225     0.225   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.642     0.642   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                4482.506   119.005   2.6% ||
 Davidson:                                3773.020   749.148  16.1% |-----|
  Apply H:                                 378.640   370.461   8.0% |--|
   HMM T:                                    8.179     8.179   0.2% |
  Subspace diag:                           636.170     0.035   0.0% |
   calc_h_matrix:                          463.718    97.098   2.1% ||
    Apply H:                               366.620   358.527   7.7% |--|
     HMM T:                                  8.093     8.093   0.2% |
   diagonalize:                             13.647    13.647   0.3% |
   rotate_psi:                             158.770   158.770   3.4% ||
  calc. matrices:                         1362.824   612.915  13.2% |----|
   Apply H:                                749.909   733.626  15.7% |-----|
    HMM T:                                  16.283    16.283   0.3% |
  diagonalize:                             317.015   317.015   6.8% |--|
  rotate_psi:                              329.224   329.224   7.1% |--|
 Density:                                  354.244     0.007   0.0% |
  Atomic density matrices:                   1.277     1.277   0.0% |
  Mix:                                     149.090   149.090   3.2% ||
  Multipole moments:                         0.100     0.100   0.0% |
  Pseudo density:                          203.771   203.764   4.4% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              222.680     1.388   0.0% |
  Atomic:                                   34.164    17.637   0.4% |
   XC Correction:                           16.527    16.527   0.4% |
  Calculate atomic Hamiltonians:           114.746   114.746   2.5% ||
  Communicate:                               1.672     1.672   0.0% |
  Poisson:                                   0.814     0.814   0.0% |
  XC 3D grid:                               69.896    69.896   1.5% ||
 Orthonormalize:                            13.556     0.003   0.0% |
  calc_s_matrix:                             2.101     2.101   0.0% |
  inverse-cholesky:                          0.238     0.238   0.0% |
  projections:                               7.782     7.782   0.2% |
  rotate_psi_s:                              3.433     3.433   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      26.141    26.141   0.6% |
-------------------------------------------------------------------
Total:                                              4659.256 100.0%

Memory usage: 929.30 MiB
Date: Mon Mar 27 07:13:52 2023
