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

User:   lacmarco@node052.cluster
Date:   Mon Mar 27 07:27:42 2023
Arch:   x86_64
Pid:    96598
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: 174.00 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              
                          Pd                   
                   Pd                          
             Pd     Pd      Au     Pd          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Au             
           Pd             Pd                   
                   Au     Pd                   
             Pd     Pd             Pd          
              Pd      Au    APd                
        Pd             Pd             Au       
                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 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Au     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 Pd     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 Au    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     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 Pd     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 Au     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 Pd     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 07:29:46  -144.701229
iter:   2 07:30:33  -136.455702  -1.32  -1.21
iter:   3 07:31:21  -145.306443  -1.47  -1.26
iter:   4 07:32:10  -134.152442  -1.30  -1.23
iter:   5 07:32:55  -124.046859  -0.64  -1.31
iter:   6 07:33:42  -118.581402  -1.55  -1.68
iter:   7 07:34:29  -114.086468  -1.96  -1.80
iter:   8 07:35:15  -112.698530  -2.15  -1.84
iter:   9 07:36:03  -112.305552  -2.29  -1.94
iter:  10 07:36:49  -114.082255  -2.45  -2.07
iter:  11 07:37:35  -112.308936  -2.73  -1.99
iter:  12 07:38:23  -112.270003  -3.01  -2.17
iter:  13 07:39:11  -111.966732  -3.33  -2.19
iter:  14 07:39:59  -111.869928  -3.23  -2.31
iter:  15 07:40:43  -111.814235c -3.29  -2.44
iter:  16 07:41:31  -111.824619c -3.92  -2.59
iter:  17 07:42:18  -111.786777c -4.05  -2.62
iter:  18 07:43:05  -111.752915c -3.46  -2.73
iter:  19 07:43:47  -111.736922c -3.79  -2.90
iter:  20 07:44:34  -111.736867c -4.77  -3.20
iter:  21 07:45:21  -111.735442c -5.17  -3.22
iter:  22 07:46:09  -111.734073c -5.07  -3.31
iter:  23 07:46:55  -111.737485c -5.44  -3.45
iter:  24 07:47:43  -111.733343c -5.47  -3.32
iter:  25 07:48:32  -111.733184c -5.72  -3.67
iter:  26 07:49:20  -111.733299c -6.35  -3.83
iter:  27 07:50:05  -111.733202c -6.18  -3.89
iter:  28 07:50:53  -111.733475c -6.12  -4.00c
iter:  29 07:51:42  -111.733408c -6.78  -4.14c
iter:  30 07:52:29  -111.733541c -7.17  -4.14c
iter:  31 07:53:15  -111.733467c -7.09  -4.15c
iter:  32 07:54:02  -111.733395c -6.86  -4.28c
iter:  33 07:54:50  -111.733369c -7.36  -4.46c
iter:  34 07:55:38  -111.733301c -7.26  -4.55c
iter:  35 07:56:24  -111.733345c -7.66c -4.69c

Converged after 35 iterations.

Dipole moment: (2.263155, 1.988574, -0.237396) |e|*Ang

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

Kinetic:       -182.152700
Potential:      +18.545799
External:        +0.000000
XC:             +55.767425
Entropy (-ST):   -2.156302
Local:           -2.815718
--------------------------
Free energy:   -112.811496
Extrapolated:  -111.733345

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.35466    1.39735
  0   291     -0.34133    1.33979
  0   292     -0.30260    1.15886
  0   293     -0.28986    1.09621

  1   290     -0.33683    1.31975
  1   291     -0.31040    1.19664
  1   292     -0.29447    1.11901
  1   293     -0.26644    0.97941


Fermi level: -0.27056

No gap

Forces in eV/Ang:
  0 Pd    0.23865    0.13287    0.40968
  1 Pd    0.06342    0.03395    0.40159
  2 Pd   -0.11500   -0.25149   -0.03128
  3 Pd    0.02324    0.31512    0.05179
  4 Pd    0.07332   -0.28602   -0.39900
  5 Pd   -0.05969    0.17712   -0.40043
  6 Pd   -0.04467   -0.14638   -0.15598
  7 Pd    0.00510    0.17573   -0.06609
  8 Pd   -0.15491   -0.17655   -0.09713
  9 Pd   -0.09401    0.33653    0.29321
 10 Au    0.09814   -0.19568    0.11063
 11 Pd   -0.04285    0.18303    0.30538
 12 Pd    0.00675   -0.23452    0.02208
 13 Pd    0.10700    0.15093    0.00580
 14 Pd   -0.02234   -0.11082    0.04796
 15 Pd   -0.03738    0.03862    0.29862
 16 Pd   -0.03358    0.20283   -0.08461
 17 Pd    0.00912   -0.12939    0.23045
 18 Pd    0.28271    0.24326    0.26616
 19 Pd    0.06071   -0.25028    0.41333
 20 Pd   -0.09154   -0.01053   -0.09590
 21 Pd   -0.05063    0.04532   -0.11644
 22 Au   -0.23399    0.20043    0.49692
 23 Pd    0.11542    0.13434   -0.27015
 24 Pd   -0.01418   -0.16117    0.18483
 25 Au   -0.04464   -0.04030   -0.49149
 26 Au    0.12600    0.00730   -0.66693
 27 Au   -0.04976   -0.19720   -0.44477
 28 Pd   -0.07977   -0.04945    0.05686
 29 Au   -0.11831    0.06073    0.17169
 30 Pd    0.03921    0.01490    0.04654
 31 Pd    0.01358    0.24793    0.04699
 32 Au    0.12667   -0.12618   -0.14749
 33 Pd   -0.19979    0.05218   -0.11039
 34 Au    0.10312   -0.06642    0.11669
 35 Pd    0.26835    0.04309    0.39248
 36 Pd   -0.09434   -0.20665   -0.10680
 37 Pd   -0.11179   -0.14903   -0.27648
 38 Pd   -0.06574   -0.00949   -0.41174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303512    0.013287   10.109982    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080822    2.201606   10.109172    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575899    4.004905   10.885111    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794891    1.863355   10.893418    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286979    3.635084   11.667564    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478846    1.483186   11.667421    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967429    3.282680   12.511092    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177573    1.116679   12.520080    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674492    2.913294   13.336201    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885750    0.766390   13.375235    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.392046    2.545013   14.176202    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583114    0.384672   14.195677    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075155    2.174759   14.986572    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290347    0.015093   14.984945    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790333    1.820761   15.808385    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583662    4.033916   15.833452    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481457    1.485757   16.614354    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280559    3.650747   16.645859    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205334    1.123432   17.468655    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977966    3.272290   17.483373    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885997    0.731684   18.251675    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684920    2.935481   18.249620    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.564000    0.386412   19.130181    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.393773    2.578014   19.053474    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867893    4.380306   10.087497    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.659680    6.590604   10.019865    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.394832    6.228995   10.821546    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.069504    5.842177   11.662987    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758751    5.490584   12.532375    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.472984    5.135233   13.363083    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180985    4.764281   14.169793    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665502    6.619428   14.989063    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.881979    4.383805   14.969615    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.362252    6.233484   15.792550    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.084791    5.855255   16.634484    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793563    5.499837   17.481287    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475382    5.108495   18.250584    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.165885    4.747888   19.052841    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.965322    6.960054   19.039316    ( 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 07:57:39  -116.337495  -1.47
iter:   2 07:58:27  -133.897189  -1.48  -1.91
iter:   3 07:59:13  -114.064173  -1.97  -1.58
iter:   4 07:59:59  -112.340292  -2.43  -2.08
iter:   5 08:00:49  -112.360696  -2.88  -2.38
iter:   6 08:01:35  -112.164329c -3.16  -2.35
iter:   7 08:02:23  -112.030154  -3.75  -2.54
iter:   8 08:03:15  -112.014786c -3.69  -2.80
iter:   9 08:04:06  -112.014107c -4.15  -2.94
iter:  10 08:04:58  -112.011831c -4.72  -3.02
iter:  11 08:05:46  -112.010743c -4.93  -3.05
iter:  12 08:06:34  -112.008018c -4.34  -3.12
iter:  13 08:07:25  -112.006979c -4.94  -3.26
iter:  14 08:08:16  -112.007274c -5.33  -3.45
iter:  15 08:09:03  -112.005921c -5.08  -3.47
iter:  16 08:09:53  -112.006260c -5.42  -3.75
iter:  17 08:10:44  -112.005778c -5.93  -3.79
iter:  18 08:11:36  -112.005745c -6.12  -3.79
iter:  19 08:12:27  -112.005528c -6.22  -4.00
iter:  20 08:13:17  -112.005630c -6.53  -4.14c
iter:  21 08:14:07  -112.005450c -6.62  -4.14c
iter:  22 08:14:59  -112.005463c -6.98  -4.27c
iter:  23 08:15:48  -112.005525c -6.99  -4.37c
iter:  24 08:16:38  -112.005546c -6.95  -4.52c
iter:  25 08:17:29  -112.005616c -7.45c -4.62c

Converged after 25 iterations.

Dipole moment: (2.069327, 1.303888, -0.152785) |e|*Ang

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

Kinetic:       -189.953990
Potential:      +25.184684
External:        +0.000000
XC:             +56.662563
Entropy (-ST):   -2.152631
Local:           -2.822558
--------------------------
Free energy:   -113.081932
Extrapolated:  -112.005616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36468    1.38147
  0   291     -0.35773    1.35140
  0   292     -0.31640    1.15904
  0   293     -0.30166    1.08648

  1   290     -0.34323    1.28630
  1   291     -0.32560    1.20354
  1   292     -0.30936    1.12456
  1   293     -0.27558    0.95635


Fermi level: -0.28432

No gap

Forces in eV/Ang:
  0 Pd    0.14106    0.11636    0.16480
  1 Pd    0.06968    0.01674    0.11168
  2 Pd    0.02311    0.04739    0.00121
  3 Pd   -0.00969    0.00940    0.00442
  4 Pd   -0.13336    0.00295   -0.15678
  5 Pd   -0.03698    0.02803   -0.15476
  6 Pd   -0.09132    0.03696    0.07151
  7 Pd   -0.01251   -0.07157    0.06049
  8 Pd    0.07964   -0.03496    0.02511
  9 Pd   -0.00263   -0.07125   -0.08670
 10 Au   -0.01745    0.12088   -0.10231
 11 Pd    0.01190   -0.06613   -0.10576
 12 Pd   -0.00268    0.06023    0.09140
 13 Pd    0.01259   -0.08067    0.02117
 14 Pd   -0.01369    0.06127    0.08373
 15 Pd   -0.03913    0.01605    0.00795
 16 Pd   -0.00503   -0.07190    0.14252
 17 Pd    0.09453    0.00310   -0.07705
 18 Pd    0.10128    0.04532    0.14724
 19 Pd    0.10027   -0.01996    0.18742
 20 Pd    0.03371   -0.04205    0.05988
 21 Pd   -0.05805   -0.04143    0.01524
 22 Au   -0.15278    0.08677    0.18705
 23 Pd    0.00377   -0.00589   -0.09818
 24 Pd    0.05413   -0.06006    0.03214
 25 Au    0.15759   -0.08646   -0.12390
 26 Au   -0.07986   -0.00054   -0.22676
 27 Au   -0.19398   -0.02318   -0.05613
 28 Pd    0.00300    0.08727   -0.06883
 29 Au    0.02871   -0.04284   -0.17675
 30 Pd    0.01730   -0.00396   -0.03985
 31 Pd   -0.10415   -0.01051    0.08855
 32 Au    0.00579   -0.03023    0.11262
 33 Pd    0.06669    0.02439    0.14076
 34 Au    0.03882    0.02459   -0.07580
 35 Pd    0.05467    0.01094    0.17689
 36 Pd    0.00560   -0.00858   -0.00953
 37 Pd   -0.07824   -0.03986   -0.12039
 38 Pd   -0.07064    0.01513   -0.22667

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.325735    0.030185   10.138874    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090579    2.204369   10.131527    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576090    4.004945   10.884556    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794252    1.871535   10.895106    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272664    3.629033   11.639872    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473084    1.490505   11.639937    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955502    3.283825   12.516156    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176190    1.112049   12.525838    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680554    2.905158   13.337031    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883330    0.765398   13.371426    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.392155    2.555096   14.166438    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583579    0.380857   14.189859    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074985    2.176716   14.998003    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294249    0.008820   14.987607    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788195    1.825611   15.819478    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578143    4.036701   15.841089    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480104    1.481695   16.629513    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292075    3.648221   16.641799    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223783    1.134301   17.492232    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991323    3.264298   17.515053    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887982    0.726416   18.256692    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676841    2.931538   18.248837    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.540480    0.401282   19.163689    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.396809    2.580317   19.035678    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874053    4.369511   10.095482    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.677537    6.579356    9.994036    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.388097    6.229095   10.779482    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.045179    5.834988   11.646312    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757324    5.499919   12.525412    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.473771    5.131467   13.345778    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.183933    4.764142   14.166067    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653343    6.623721   15.000710    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.885507    4.377363   14.979790    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.365758    6.237570   15.806921    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.091745    5.856711   16.628027    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.806112    5.502111   17.511240    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473940    5.102841   18.247053    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.154020    4.739782   19.032245    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.955397    6.961651   19.002975    ( 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 08:18:47  -114.005482  -1.94
iter:   2 08:19:38  -119.146283  -1.85  -2.06
iter:   3 08:20:28  -113.936672  -2.22  -1.85
iter:   4 08:21:20  -112.185953  -3.02  -2.13
iter:   5 08:22:09  -112.133889  -3.42  -2.75
iter:   6 08:23:00  -112.106335c -4.09  -2.77
iter:   7 08:23:50  -112.097667c -4.24  -3.02
iter:   8 08:24:42  -112.095275c -4.40  -3.17
iter:   9 08:25:33  -112.095221c -4.95  -3.29
iter:  10 08:26:22  -112.097932c -5.19  -3.33
iter:  11 08:27:13  -112.093856c -5.06  -3.29
iter:  12 08:28:03  -112.094027c -5.37  -3.61
iter:  13 08:28:54  -112.094116c -5.73  -3.67
iter:  14 08:29:43  -112.093759c -5.93  -3.80
iter:  15 08:30:34  -112.093749c -5.87  -3.90
iter:  16 08:31:24  -112.093627c -6.21  -3.99
iter:  17 08:32:16  -112.093616c -6.27  -3.84
iter:  18 08:33:04  -112.093432c -6.64  -4.07c
iter:  19 08:33:54  -112.093347c -6.77  -4.27c
iter:  20 08:34:45  -112.093348c -7.21  -4.46c
iter:  21 08:35:35  -112.093334c -7.17  -4.55c
iter:  22 08:36:24  -112.093379c -7.49c -4.59c

Converged after 22 iterations.

Dipole moment: (1.726379, 0.810928, -0.093174) |e|*Ang

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

Kinetic:       -192.165051
Potential:      +26.909827
External:        +0.000000
XC:             +57.038613
Entropy (-ST):   -2.141968
Local:           -2.805784
--------------------------
Free energy:   -113.164363
Extrapolated:  -112.093379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37592    1.38334
  0   291     -0.36511    1.33631
  0   292     -0.32492    1.14789
  0   293     -0.31272    1.08777

  1   290     -0.34876    1.26195
  1   291     -0.33519    1.19769
  1   292     -0.31782    1.11300
  1   293     -0.28457    0.94728


Fermi level: -0.29512

No gap

Forces in eV/Ang:
  0 Pd    0.09800    0.06058    0.05013
  1 Pd    0.06265   -0.00449    0.01952
  2 Pd    0.00035    0.05304   -0.03723
  3 Pd   -0.01132   -0.03150    0.00840
  4 Pd   -0.08990    0.02029   -0.09266
  5 Pd   -0.02240   -0.03555   -0.05983
  6 Pd   -0.02355    0.07198    0.12816
  7 Pd   -0.01134   -0.06116    0.10601
  8 Pd    0.00634    0.02514    0.04132
  9 Pd    0.01538   -0.07373   -0.04834
 10 Au   -0.02636    0.00191   -0.01989
 11 Pd    0.00394   -0.04064   -0.08423
 12 Pd   -0.00491    0.03677    0.05989
 13 Pd   -0.03967    0.00286   -0.00749
 14 Pd    0.00092   -0.02739   -0.00278
 15 Pd    0.04182    0.01226   -0.07090
 16 Pd    0.02803   -0.05951    0.01263
 17 Pd    0.04210    0.00302   -0.15154
 18 Pd    0.03610    0.01257    0.02388
 19 Pd    0.04530    0.07656    0.10075
 20 Pd    0.03673   -0.04300    0.09002
 21 Pd    0.00160   -0.01909    0.07043
 22 Au   -0.04587    0.00599    0.10828
 23 Pd   -0.04453   -0.02687   -0.01818
 24 Pd    0.03334    0.03225    0.01877
 25 Au    0.08013   -0.04723   -0.06228
 26 Au   -0.02404    0.00774   -0.12295
 27 Au   -0.10666   -0.00706    0.00630
 28 Pd   -0.03232    0.01954   -0.02528
 29 Au    0.02195    0.06452   -0.03987
 30 Pd   -0.01793    0.01032   -0.04427
 31 Pd    0.01283   -0.07244    0.02026
 32 Au    0.01068   -0.00111    0.06596
 33 Pd    0.03978   -0.01225    0.01658
 34 Au   -0.00007    0.00844   -0.06621
 35 Pd   -0.01806   -0.01728    0.08547
 36 Pd    0.03073    0.00460    0.01856
 37 Pd   -0.03920    0.02989   -0.06055
 38 Pd   -0.09000    0.01631   -0.06274

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.352574    0.047638   10.162735    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104930    2.205076   10.148107    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574544    4.009871   10.877905    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792545    1.873804   10.897786    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254346    3.626100   11.609709    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466644    1.489827   11.615123    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946997    3.293710   12.536302    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173963    1.103151   12.543948    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681393    2.903888   13.342573    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883625    0.758042   13.366580    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.389361    2.555997   14.161510    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583752    0.375654   14.178714    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074233    2.179915   15.011879    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290726    0.009335   14.987389    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787292    1.821233   15.823499    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582472    4.040187   15.836575    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483680    1.473650   16.635482    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302919    3.645974   16.619301    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239985    1.143556   17.507967    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004060    3.270306   17.548087    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893258    0.717530   18.271537    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673616    2.927772   18.258250    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.521681    0.410214   19.199771    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392329    2.578712   19.022771    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881323    4.368705   10.103907    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.695899    6.567322    9.968069    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.383752    6.230484   10.735655    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.018968    5.828543   11.635205    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.750464    5.505532   12.519787    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.475865    5.141480   13.335944    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.182610    4.765976   14.158328    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.651475    6.617086   15.008624    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.890269    4.373162   14.991757    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.370475    6.237739   15.812886    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.095595    5.857605   16.616836    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.811359    5.500720   17.540917    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477042    5.098664   18.247299    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.142035    4.739686   19.011457    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.936541    6.964690   18.974514    ( 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 08:37:42  -112.885969  -2.06
iter:   2 08:38:33  -115.360456  -2.21  -2.25
iter:   3 08:39:24  -113.213210  -2.54  -2.01
iter:   4 08:40:12  -112.178780  -3.31  -2.24
iter:   5 08:41:02  -112.160681  -3.70  -2.89
iter:   6 08:41:54  -112.146536c -4.13  -2.92
iter:   7 08:42:43  -112.141036c -4.34  -3.12
iter:   8 08:43:34  -112.140738c -4.71  -3.25
iter:   9 08:44:25  -112.143391c -4.99  -3.33
iter:  10 08:45:16  -112.139560c -5.00  -3.25
iter:  11 08:46:05  -112.138891c -5.20  -3.55
iter:  12 08:46:52  -112.138862c -5.66  -3.71
iter:  13 08:47:40  -112.138792c -5.95  -3.83
iter:  14 08:48:29  -112.138822c -5.91  -3.87
iter:  15 08:49:18  -112.138737c -6.21  -4.07c
iter:  16 08:50:09  -112.138685c -6.49  -4.16c
iter:  17 08:51:01  -112.138704c -6.63  -3.96
iter:  18 08:51:51  -112.138608c -6.83  -4.22c
iter:  19 08:52:42  -112.138562c -6.92  -4.34c
iter:  20 08:53:31  -112.138579c -7.38  -4.44c
iter:  21 08:54:21  -112.138569c -7.31  -4.50c
iter:  22 08:55:09  -112.138605c -7.27  -4.60c
iter:  23 08:55:52  -112.138706c -7.59c -4.69c

Converged after 23 iterations.

Dipole moment: (0.874136, -0.178583, 0.021812) |e|*Ang

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

Kinetic:       -194.455728
Potential:      +28.732353
External:        +0.000000
XC:             +57.442134
Entropy (-ST):   -2.127707
Local:           -2.793611
--------------------------
Free energy:   -113.202560
Extrapolated:  -112.138706

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38979    1.38902
  0   291     -0.37224    1.31214
  0   292     -0.33426    1.13220
  0   293     -0.32505    1.08674

  1   290     -0.35745    1.24391
  1   291     -0.34516    1.18532
  1   292     -0.32801    1.10140
  1   293     -0.29589    0.94120


Fermi level: -0.30766

No gap

Forces in eV/Ang:
  0 Pd    0.03563    0.00388   -0.01650
  1 Pd    0.04568   -0.00142    0.02939
  2 Pd   -0.00705    0.01695   -0.00736
  3 Pd   -0.01420   -0.00921    0.03027
  4 Pd   -0.02985   -0.01071    0.00271
  5 Pd   -0.00638   -0.02065    0.03166
  6 Pd   -0.00279    0.01164    0.05568
  7 Pd    0.01982    0.01711    0.04164
  8 Pd   -0.00251    0.05145   -0.00127
  9 Pd   -0.00799   -0.01154   -0.03029
 10 Au   -0.03879    0.00355   -0.06702
 11 Pd   -0.00799    0.01507   -0.05336
 12 Pd    0.03797   -0.01818    0.02494
 13 Pd   -0.01237   -0.01052    0.00517
 14 Pd    0.00954   -0.03527    0.01300
 15 Pd    0.03693   -0.03427   -0.00914
 16 Pd   -0.00847   -0.01684   -0.01453
 17 Pd   -0.01137    0.00013   -0.04404
 18 Pd    0.01187   -0.01008   -0.05282
 19 Pd    0.00747    0.05705    0.01421
 20 Pd    0.01037   -0.00744    0.04950
 21 Pd    0.04903   -0.00963    0.02970
 22 Au    0.01160   -0.02662    0.00850
 23 Pd   -0.04292   -0.00670   -0.00373
 24 Pd   -0.00996    0.06097    0.02342
 25 Au   -0.00153    0.00985   -0.00715
 26 Au    0.02575   -0.01930   -0.03729
 27 Au   -0.00196    0.00072    0.00725
 28 Pd   -0.02209   -0.01816    0.01678
 29 Au    0.01107    0.00534   -0.03384
 30 Pd   -0.02873    0.00412   -0.03548
 31 Pd    0.01787   -0.03880    0.00913
 32 Au    0.00263    0.02826    0.06059
 33 Pd    0.03455    0.00246    0.00013
 34 Au   -0.01717    0.00259   -0.04146
 35 Pd   -0.03223   -0.02523   -0.00787
 36 Pd    0.02126   -0.00903    0.00107
 37 Pd   -0.01550    0.03822   -0.01416
 38 Pd   -0.06785    0.01567    0.07064

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.362545    0.051945   10.166796    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.113195    2.205253   10.156175    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573303    4.012172   10.875999    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790600    1.874114   10.901990    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247334    3.623508   11.603213    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464476    1.488062   11.612856    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944568    3.296325   12.545885    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175936    1.103925   12.551764    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681369    2.909009   13.343094    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882386    0.756123   13.362503    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.384498    2.556918   14.152305    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582780    0.376771   14.170871    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078672    2.177929   15.017640    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289200    0.007968   14.988171    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788123    1.816545   15.826468    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587058    4.036831   15.835877    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483019    1.470564   16.635486    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303893    3.645282   16.610976    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.245432    1.144810   17.505930    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007768    3.277007   17.557311    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895224    0.715010   18.279734    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678389    2.925893   18.262878    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.518410    0.409646   19.209007    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386965    2.578070   19.018828    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881555    4.374874   10.108757    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.699454    6.565965    9.960955    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.385971    6.228387   10.721007    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.013286    5.826896   11.632613    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746624    5.504708   12.520620    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.477341    5.143368   13.329604    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179254    4.766742   14.152814    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652534    6.612222   15.011712    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.891710    4.375298   15.001148    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.375180    6.238428   15.814548    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.094734    5.858030   16.610050    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.809556    5.497734   17.546873    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479765    5.096258   18.247038    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.137489    4.743437   19.004954    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.924974    6.967087   18.975770    ( 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 08:57:08  -112.683221  -2.86
iter:   2 08:57:56  -121.887613  -2.08  -2.32
iter:   3 08:58:45  -112.771870  -2.58  -1.76
iter:   4 08:59:33  -112.201973  -3.24  -2.39
iter:   5 09:00:23  -112.156405  -3.99  -2.90
iter:   6 09:01:11  -112.151579c -4.69  -3.29
iter:   7 09:01:58  -112.149535c -4.95  -3.44
iter:   8 09:02:46  -112.149231c -5.20  -3.57
iter:   9 09:03:35  -112.148938c -5.88  -3.74
iter:  10 09:04:24  -112.148873c -6.05  -3.76
iter:  11 09:05:13  -112.148802c -5.64  -3.91
iter:  12 09:06:01  -112.148672c -6.40  -4.08c
iter:  13 09:06:52  -112.148667c -6.71  -4.19c
iter:  14 09:07:40  -112.148535c -6.68  -4.25c
iter:  15 09:08:28  -112.148635c -7.01  -4.51c
iter:  16 09:09:17  -112.148570c -7.28  -4.46c
iter:  17 09:10:07  -112.148573c -7.59c -4.65c

Converged after 17 iterations.

Dipole moment: (0.587245, -0.455786, 0.054521) |e|*Ang

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

Kinetic:       -194.695321
Potential:      +28.889228
External:        +0.000000
XC:             +57.501903
Entropy (-ST):   -2.124097
Local:           -2.782335
--------------------------
Free energy:   -113.210622
Extrapolated:  -112.148573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39418    1.39121
  0   291     -0.37428    1.30381
  0   292     -0.33764    1.12976
  0   293     -0.32803    1.08230

  1   290     -0.36023    1.23875
  1   291     -0.34845    1.18249
  1   292     -0.33139    1.09895
  1   293     -0.29998    0.94229


Fermi level: -0.31154

No gap

Forces in eV/Ang:
  0 Pd   -0.00451    0.00830   -0.01726
  1 Pd    0.02007    0.01658    0.01577
  2 Pd   -0.01051   -0.00450   -0.01131
  3 Pd    0.00439    0.01331    0.02144
  4 Pd    0.00553   -0.01475   -0.00643
  5 Pd   -0.00015   -0.01161    0.01201
  6 Pd    0.00333    0.01021    0.02771
  7 Pd    0.00930    0.00986    0.00501
  8 Pd   -0.02827    0.03289    0.00190
  9 Pd    0.00544   -0.00662   -0.01531
 10 Au    0.00394   -0.01337   -0.01689
 11 Pd   -0.01554    0.01473   -0.03180
 12 Pd    0.01029   -0.00444    0.00355
 13 Pd   -0.01078    0.01171   -0.01567
 14 Pd    0.00254   -0.01023    0.00741
 15 Pd    0.01814   -0.01981   -0.00617
 16 Pd    0.00192   -0.00197   -0.03491
 17 Pd   -0.00636   -0.01669   -0.02047
 18 Pd   -0.01123   -0.01832   -0.01442
 19 Pd    0.00272    0.01599    0.00699
 20 Pd   -0.00429    0.00245    0.02276
 21 Pd    0.01998   -0.00345    0.01174
 22 Au    0.00478   -0.01758   -0.00922
 23 Pd   -0.00782   -0.00001   -0.00169
 24 Pd   -0.01180    0.02507    0.01460
 25 Au    0.00319    0.00680    0.01285
 26 Au    0.01688   -0.02045   -0.02120
 27 Au    0.02149    0.00751    0.00039
 28 Pd   -0.00717   -0.00869    0.02166
 29 Au   -0.00175    0.01933   -0.01680
 30 Pd   -0.01353   -0.00850   -0.01995
 31 Pd    0.03396   -0.02847    0.00267
 32 Au    0.00521   -0.00618    0.02487
 33 Pd    0.00212   -0.00549   -0.01716
 34 Au   -0.01171    0.01524    0.01530
 35 Pd   -0.01925   -0.00326   -0.00185
 36 Pd   -0.00619   -0.00239   -0.00405
 37 Pd   -0.00669    0.01411    0.00029
 38 Pd   -0.02750    0.00737    0.03647

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.959    18.959   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     85.824    85.824   1.4% ||
Hamiltonian:                                12.596     0.067   0.0% |
 Atomic:                                     1.908     1.194   0.0% |
  XC Correction:                             0.714     0.714   0.0% |
 Calculate atomic Hamiltonians:              6.964     6.964   0.1% |
 Communicate:                                0.016     0.016   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 3.590     3.590   0.1% |
LCAO initialization:                        66.473     0.409   0.0% |
 LCAO eigensolver:                           4.713     0.002   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.338     0.338   0.0% |
  Orbital Layouts:                           0.293     0.293   0.0% |
  Potential matrix:                          4.007     4.007   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              60.100    60.100   1.0% |
 Set positions (LCAO WFS):                   1.253     0.251   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.677     0.677   0.0% |
  ST tci:                                    0.253     0.253   0.0% |
  mktci:                                     0.070     0.070   0.0% |
PWDescriptor:                                0.655     0.655   0.0% |
Redistribute:                                0.020     0.020   0.0% |
SCF-cycle:                                5944.042   239.949   3.9% |-|
 Davidson:                                4906.667  1023.374  16.6% |------|
  Apply H:                                 533.942   523.431   8.5% |--|
   HMM T:                                   10.511    10.511   0.2% |
  Subspace diag:                           833.704     0.037   0.0% |
   calc_h_matrix:                          623.830   115.906   1.9% ||
    Apply H:                               507.924   497.674   8.1% |--|
     HMM T:                                 10.250    10.250   0.2% |
   diagonalize:                             30.516    30.516   0.5% |
   rotate_psi:                             179.321   179.321   2.9% ||
  calc. matrices:                         1795.637   780.894  12.7% |----|
   Apply H:                               1014.742   994.924  16.1% |-----|
    HMM T:                                  19.818    19.818   0.3% |
  diagonalize:                             388.220   388.220   6.3% |--|
  rotate_psi:                              331.790   331.790   5.4% |-|
 Density:                                  492.904     0.007   0.0% |
  Atomic density matrices:                   1.517     1.517   0.0% |
  Mix:                                     208.237   208.237   3.4% ||
  Multipole moments:                         0.108     0.108   0.0% |
  Pseudo density:                          283.036   283.029   4.6% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              287.644     1.810   0.0% |
  Atomic:                                   40.820    24.093   0.4% |
   XC Correction:                           16.727    16.727   0.3% |
  Calculate atomic Hamiltonians:           159.038   159.038   2.6% ||
  Communicate:                               0.374     0.374   0.0% |
  Poisson:                                   1.167     1.167   0.0% |
  XC 3D grid:                               84.435    84.435   1.4% ||
 Orthonormalize:                            16.879     0.003   0.0% |
  calc_s_matrix:                             2.438     2.438   0.0% |
  inverse-cholesky:                          0.483     0.483   0.0% |
  projections:                              10.094    10.094   0.2% |
  rotate_psi_s:                              3.861     3.861   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.893    32.893   0.5% |
-------------------------------------------------------------------
Total:                                              6161.465 100.0%

Memory usage: 954.20 MiB
Date: Mon Mar 27 09:10:24 2023
