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

User:   lacmarco@node060.cluster
Date:   Mon Mar 27 06:51:06 2023
Arch:   x86_64
Pid:    67950
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: 173.77 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      Pd     Au          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                PPd             Au             
           Au             Pd                   
                   Pd     Au                   
             Au     Au             Pd          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                PPd    Pd       Au             
           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 Pd     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 Au     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Pd     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 Au     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 Pd     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 Au    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 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    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 06:53:01  -143.370139
iter:   2 06:53:45  -133.616364  -1.35  -1.21
iter:   3 06:54:28  -131.114072  -1.39  -1.27
iter:   4 06:55:10  -163.996476  -0.75  -1.31
iter:   5 06:55:54  -123.064142  -0.88  -1.28
iter:   6 06:56:37  -115.280495  -1.70  -1.76
iter:   7 06:57:21  -116.174212  -2.23  -1.79
iter:   8 06:58:05  -113.137928  -2.11  -1.81
iter:   9 06:58:49  -111.765473  -2.65  -1.88
iter:  10 06:59:31  -111.629660  -2.24  -1.98
iter:  11 07:00:16  -111.474957c -2.69  -2.12
iter:  12 07:00:59  -111.347093c -3.28  -2.20
iter:  13 07:01:42  -111.229426c -3.16  -2.27
iter:  14 07:02:26  -111.535491  -2.99  -2.40
iter:  15 07:03:11  -111.251277  -3.42  -2.32
iter:  16 07:03:54  -111.117653  -3.77  -2.46
iter:  17 07:04:37  -111.094796c -3.48  -2.73
iter:  18 07:05:22  -111.088820c -4.03  -3.04
iter:  19 07:06:05  -111.087024c -4.84  -3.26
iter:  20 07:06:48  -111.085988c -5.32  -3.30
iter:  21 07:07:31  -111.084564c -5.08  -3.39
iter:  22 07:08:15  -111.087504c -5.48  -3.53
iter:  23 07:08:58  -111.084599c -5.49  -3.30
iter:  24 07:09:46  -111.084566c -5.75  -3.66
iter:  25 07:10:30  -111.084678c -5.97  -3.82
iter:  26 07:11:14  -111.084694c -6.25  -3.92
iter:  27 07:11:59  -111.084636c -6.45  -4.02c
iter:  28 07:12:40  -111.084582c -6.51  -4.22c
iter:  29 07:13:23  -111.084601c -6.72  -4.41c
iter:  30 07:14:08  -111.084569c -7.39  -4.31c
iter:  31 07:14:52  -111.084563c -7.73c -4.43c

Converged after 31 iterations.

Dipole moment: (2.369946, 0.421693, -0.024273) |e|*Ang

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

Kinetic:       -169.841859
Potential:       +8.008983
External:        +0.000000
XC:             +54.663568
Entropy (-ST):   -2.145952
Local:           -2.842280
--------------------------
Free energy:   -112.157539
Extrapolated:  -111.084563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.34719    1.38661
  0   291     -0.31641    1.24858
  0   292     -0.29296    1.13579
  0   293     -0.26235    0.98360

  1   290     -0.33340    1.32644
  1   291     -0.31220    1.22874
  1   292     -0.29382    1.13999
  1   293     -0.26324    0.98803


Fermi level: -0.26563

No gap

Forces in eV/Ang:
  0 Pd    0.21575    0.15040    0.56557
  1 Pd    0.01253   -0.11094    0.43033
  2 Pd    0.24026    0.09341   -0.00703
  3 Pd   -0.00538   -0.11302    0.00841
  4 Pd   -0.05450   -0.00662   -0.21805
  5 Pd    0.07067   -0.06596   -0.31503
  6 Pd   -0.32355   -0.06096   -0.30532
  7 Pd   -0.09897    0.04420   -0.41128
  8 Au    0.29451   -0.07909   -0.35427
  9 Pd    0.04650   -0.25057   -0.40620
 10 Pd   -0.01822    0.15584    0.00177
 11 Pd    0.02795   -0.23435   -0.06630
 12 Au   -0.35527    0.23391   -0.13670
 13 Au   -0.47583    0.07346   -0.15673
 14 Au    0.37214   -0.16859    0.37587
 15 Pd    0.45216   -0.06139    0.12647
 16 Pd    0.07503    0.05470    0.13955
 17 Pd   -0.04026    0.06172    0.16373
 18 Pd   -0.06128    0.34481    0.59840
 19 Pd   -0.15923   -0.00923    0.63076
 20 Pd    0.16742    0.09020    0.26274
 21 Pd    0.09461   -0.12382    0.11087
 22 Pd    0.04161   -0.00871   -0.10481
 23 Pd    0.00496    0.00362   -0.28287
 24 Au   -0.08292   -0.06186   -0.28871
 25 Pd    0.03473    0.10572    0.10164
 26 Pd   -0.05247    0.00957    0.05847
 27 Pd   -0.28777   -0.03361   -0.30971
 28 Pd    0.10074    0.11864   -0.27316
 29 Pd    0.27057    0.03318   -0.11935
 30 Pd   -0.32737    0.09619   -0.05002
 31 Au    0.39752   -0.11564   -0.07984
 32 Au   -0.25248    0.01185   -0.12409
 33 Pd    0.21859   -0.17249    0.05186
 34 Pd   -0.23730    0.03606    0.30910
 35 Au    0.04132    0.05650    1.06143
 36 Pd    0.17182   -0.10648   -0.01755
 37 Pd   -0.17099    0.02559   -0.45847
 38 Pd   -0.34625   -0.01429   -0.49411

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301223    0.015040   10.125570    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075733    2.187117   10.112047    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.611425    4.039395   10.887536    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792029    1.820541   10.889080    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274197    3.663024   11.685659    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491882    1.458879   11.675961    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939541    3.291221   12.496157    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167167    1.103526   12.485561    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.719434    2.923040   13.310487    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899801    0.707680   13.305294    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380410    2.580164   14.165316    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590194    0.342934   14.158509    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.038953    2.221602   14.970694    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.232065    0.007346   14.968691    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.829781    1.814983   15.841177    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.632615    4.023915   15.816236    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492318    1.470944   16.636769    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.275621    3.669857   16.639188    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170935    1.133587   17.501880    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.955973    3.296394   17.505115    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911893    0.741757   18.287538    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699444    2.918566   18.272351    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591560    0.365497   19.070008    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382727    2.564942   19.052202    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861020    4.390237   10.040143    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667617    6.605207   10.079178    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376985    6.229222   10.894086    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.045703    5.858537   11.676493    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.776802    5.507393   12.499373    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.511872    5.132478   13.333979    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.144327    4.772410   14.160137    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.703896    6.583071   14.976380    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.844064    4.397608   14.971956    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.404090    6.211017   15.808775    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.050750    5.865503   16.653724    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.770859    5.501179   17.548182    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.501997    5.118512   18.259510    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159964    4.765351   19.034643    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.937270    6.959574   19.031079    ( 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 07:15:56  -122.821841  -1.09
iter:   2 07:16:42  -122.424539  -1.33  -1.69
iter:   3 07:17:28  -122.763293  -1.66  -1.73
iter:   4 07:18:14  -112.561254  -2.17  -1.72
iter:   5 07:18:59  -112.101248  -2.69  -2.18
iter:   6 07:19:43  -112.042267  -2.84  -2.23
iter:   7 07:20:30  -111.571387  -3.35  -2.24
iter:   8 07:21:15  -111.512758  -3.28  -2.56
iter:   9 07:21:59  -111.481359c -3.80  -2.67
iter:  10 07:22:45  -111.476488c -4.17  -2.82
iter:  11 07:23:31  -111.473628c -4.43  -2.90
iter:  12 07:24:17  -111.492072c -4.52  -2.98
iter:  13 07:25:02  -111.467811c -4.31  -2.87
iter:  14 07:25:48  -111.468002c -4.95  -3.21
iter:  15 07:26:32  -111.467263c -4.80  -3.26
iter:  16 07:27:18  -111.466660c -4.96  -3.43
iter:  17 07:28:04  -111.466525c -5.12  -3.59
iter:  18 07:28:49  -111.466654c -5.65  -3.59
iter:  19 07:29:36  -111.466173c -5.92  -3.57
iter:  20 07:30:23  -111.465912c -5.99  -3.70
iter:  21 07:31:09  -111.465894c -5.95  -3.79
iter:  22 07:31:56  -111.465729c -6.19  -3.86
iter:  23 07:32:42  -111.465713c -6.37  -3.94
iter:  24 07:33:28  -111.465908c -6.39  -4.02c
iter:  25 07:34:15  -111.465758c -6.82  -3.95
iter:  26 07:35:01  -111.465867c -6.40  -4.15c
iter:  27 07:35:47  -111.465830c -7.05  -4.23c
iter:  28 07:36:33  -111.465888c -6.81  -4.28c
iter:  29 07:37:19  -111.465878c -6.89  -4.37c
iter:  30 07:38:05  -111.465867c -7.21  -4.48c
iter:  31 07:38:52  -111.465863c -7.73c -4.40c

Converged after 31 iterations.

Dipole moment: (0.464270, -0.489017, 0.080474) |e|*Ang

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

Kinetic:       -179.915459
Potential:      +16.938191
External:        +0.000000
XC:             +55.457551
Entropy (-ST):   -2.153837
Local:           -2.869228
--------------------------
Free energy:   -112.542781
Extrapolated:  -111.465863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.35564    1.37662
  0   291     -0.32562    1.24116
  0   292     -0.30231    1.12872
  0   293     -0.27129    0.97432

  1   290     -0.33930    1.30443
  1   291     -0.31931    1.21122
  1   292     -0.30164    1.12542
  1   293     -0.27480    0.99190


Fermi level: -0.27642

No gap

Forces in eV/Ang:
  0 Pd    0.12648    0.06454    0.20508
  1 Pd    0.03078   -0.03679    0.08262
  2 Pd    0.08989    0.05319   -0.12265
  3 Pd    0.06170   -0.00350   -0.08708
  4 Pd   -0.08455   -0.00502   -0.18748
  5 Pd   -0.00307   -0.01929   -0.22024
  6 Pd   -0.03000    0.07145   -0.03788
  7 Pd   -0.12086    0.00672    0.11164
  8 Au   -0.06207   -0.01329    0.04385
  9 Pd    0.00130    0.10071    0.03766
 10 Pd   -0.05352    0.01552   -0.08419
 11 Pd   -0.08255    0.05461   -0.08296
 12 Au    0.06783   -0.15146    0.07409
 13 Au    0.10783    0.00779    0.04012
 14 Au   -0.05067    0.12743   -0.08424
 15 Pd   -0.07194    0.03470    0.02662
 16 Pd    0.11862   -0.02180    0.01092
 17 Pd    0.07496   -0.03500   -0.03290
 18 Pd    0.20157    0.02645    0.08900
 19 Pd    0.05422   -0.02155    0.25107
 20 Pd    0.04189   -0.03478    0.16803
 21 Pd    0.03989   -0.00486    0.14700
 22 Pd   -0.09192    0.06026    0.00095
 23 Pd   -0.03752    0.05893   -0.03709
 24 Au    0.01861   -0.07578   -0.16236
 25 Pd    0.06906   -0.05573   -0.07232
 26 Pd    0.00509   -0.00208   -0.09728
 27 Pd   -0.13466   -0.10402   -0.17556
 28 Pd   -0.09451   -0.00969   -0.04630
 29 Pd    0.04948   -0.02709   -0.06476
 30 Pd   -0.07467    0.01562   -0.03925
 31 Au   -0.16429   -0.01334    0.12649
 32 Au    0.09772    0.02179    0.12751
 33 Pd    0.09922   -0.05073    0.05751
 34 Pd    0.12186   -0.03269   -0.10103
 35 Au    0.08974   -0.02913    0.33155
 36 Pd    0.02397   -0.00628    0.04572
 37 Pd   -0.13150   -0.00324   -0.11471
 38 Pd   -0.30160    0.03953   -0.11687

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319884    0.025319   10.159876    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079525    2.180785   10.129666    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.626319    4.047293   10.873233    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799057    1.818016   10.879177    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263405    3.662319   11.659907    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492854    1.455413   11.644605    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.930004    3.298333   12.486052    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151346    1.105132   12.490745    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.717788    2.920021   13.308907    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900824    0.714616   13.302026    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373884    2.584880   14.155622    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581180    0.344847   14.147679    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.040125    2.208491   14.976690    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.235596    0.009624   14.970386    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.830909    1.826544   15.838495    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.632786    4.026772   15.821684    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507431    1.469451   16.640649    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283527    3.666971   16.638459    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193075    1.143112   17.523390    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.959250    3.293732   17.545957    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.919874    0.739431   18.311882    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705828    2.915681   18.291415    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581720    0.372297   19.068152    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378485    2.571819   19.042609    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861614    4.380320   10.015966    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676247    6.600751   10.072729    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376588    6.229161   10.883944    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024746    5.845888   11.650398    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767772    5.508499   12.488899    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.522665    5.129970   13.324257    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.129558    4.776020   14.154664    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.692372    6.579360   14.989497    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.850618    4.400348   14.984360    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.419654    6.201919   15.816392    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.060378    5.862403   16.647850    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.782004    5.498873   17.606403    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.507991    5.115789   18.264463    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.141563    4.765456   19.012788    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.895927    6.963873   19.008306    ( 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 07:39:59  -113.806584  -1.82
iter:   2 07:40:45  -112.622872  -1.96  -2.02
iter:   3 07:41:33  -111.995364  -2.84  -2.28
iter:   4 07:42:20  -111.983175  -3.24  -2.35
iter:   5 07:43:06  -111.603138  -3.73  -2.35
iter:   6 07:43:52  -111.582949  -3.72  -2.87
iter:   7 07:44:40  -111.579938c -4.34  -3.00
iter:   8 07:45:27  -111.575939c -4.37  -3.08
iter:   9 07:46:12  -111.574753c -4.83  -3.22
iter:  10 07:47:00  -111.574429c -4.96  -3.30
iter:  11 07:47:47  -111.597554c -4.80  -3.41
iter:  12 07:48:35  -111.572925c -4.93  -2.96
iter:  13 07:49:21  -111.572892c -5.45  -3.58
iter:  14 07:50:07  -111.572803c -5.64  -3.74
iter:  15 07:50:54  -111.572874c -5.62  -3.87
iter:  16 07:51:40  -111.572750c -6.04  -3.96
iter:  17 07:52:26  -111.572942c -6.55  -4.04c
iter:  18 07:53:14  -111.572775c -6.77  -3.91
iter:  19 07:54:01  -111.572626c -6.32  -4.09c
iter:  20 07:54:48  -111.572636c -6.69  -4.26c
iter:  21 07:55:36  -111.572643c -7.03  -4.36c
iter:  22 07:56:23  -111.572695c -6.99  -4.47c
iter:  23 07:57:09  -111.572734c -7.19  -4.63c
iter:  24 07:57:56  -111.572684c -7.51c -4.24c

Converged after 24 iterations.

Dipole moment: (0.360556, -1.260367, 0.170313) |e|*Ang

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

Kinetic:       -183.629574
Potential:      +19.934408
External:        +0.000000
XC:             +56.026380
Entropy (-ST):   -2.140359
Local:           -2.833720
--------------------------
Free energy:   -112.642864
Extrapolated:  -111.572684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36728    1.37749
  0   291     -0.33640    1.23805
  0   292     -0.31191    1.11971
  0   293     -0.28249    0.97320

  1   290     -0.35090    1.30520
  1   291     -0.32917    1.20367
  1   292     -0.30930    1.10679
  1   293     -0.28704    0.99594


Fermi level: -0.28786

No gap

Forces in eV/Ang:
  0 Pd    0.09558   -0.01284    0.00210
  1 Pd    0.04919   -0.02059   -0.00174
  2 Pd   -0.03539    0.00243   -0.08264
  3 Pd    0.05568    0.03609   -0.05782
  4 Pd   -0.03939   -0.03552   -0.12607
  5 Pd   -0.07434    0.03428   -0.10880
  6 Pd    0.00738    0.06906    0.06490
  7 Pd   -0.03093    0.02128    0.19958
  8 Au   -0.05146    0.06815   -0.05218
  9 Pd   -0.06174    0.04027    0.03866
 10 Pd   -0.01617   -0.03165   -0.05239
 11 Pd    0.01763    0.05808   -0.04211
 12 Au    0.09045    0.02104    0.04563
 13 Au    0.00434   -0.05685   -0.02363
 14 Au   -0.04706   -0.01779    0.06709
 15 Pd   -0.04545    0.02958    0.03649
 16 Pd    0.03134   -0.01501   -0.04067
 17 Pd    0.06796   -0.07206   -0.11261
 18 Pd    0.15298   -0.03204    0.04843
 19 Pd    0.10885   -0.00023    0.12795
 20 Pd    0.04109   -0.02980    0.05387
 21 Pd    0.00099   -0.01028    0.06990
 22 Pd   -0.09038    0.04028   -0.00163
 23 Pd   -0.02440    0.04479    0.01999
 24 Au    0.06028   -0.05735   -0.08450
 25 Pd    0.05247   -0.04907   -0.02366
 26 Pd   -0.01581    0.03138   -0.11020
 27 Pd   -0.05800   -0.07023   -0.03531
 28 Pd   -0.05661   -0.02814   -0.02990
 29 Pd   -0.11219    0.03322   -0.01543
 30 Pd    0.09737   -0.04659   -0.04511
 31 Au    0.01583   -0.00787    0.11751
 32 Au   -0.00746   -0.02072    0.09717
 33 Pd   -0.04529    0.06730   -0.01144
 34 Pd    0.14362   -0.04026   -0.12250
 35 Au    0.02787   -0.01225    0.18380
 36 Pd   -0.02547    0.00869    0.03954
 37 Pd   -0.07416    0.02045   -0.00188
 38 Pd   -0.20597    0.04201   -0.00004

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.349883    0.031173   10.187917    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090236    2.172093   10.145526    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.632263    4.053569   10.850841    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812493    1.821111   10.863756    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249724    3.655796   11.620602    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481786    1.458307   11.603642    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.921259    3.313319   12.486984    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135573    1.110282   12.521902    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.712183    2.928737   13.294240    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891589    0.721991   13.301068    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367113    2.584399   14.141149    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579339    0.352561   14.133351    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.051227    2.207707   14.986008    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.231790    0.002317   14.965191    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.828730    1.827885   15.853524    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.631435    4.032593   15.832776    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522532    1.466798   16.637927    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299072    3.653932   16.621204    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230987    1.147963   17.552337    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977403    3.292024   17.600028    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933779    0.734279   18.338745    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711001    2.910554   18.315839    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561273    0.382943   19.065350    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371960    2.583446   19.036531    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871033    4.363998    9.983646    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690622    6.591313   10.066389    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372952    6.234580   10.860192    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.998796    5.826190   11.625018    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.754339    5.506008   12.473985    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.513629    5.134611   13.314360    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.132992    4.771538   14.143151    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.693887    6.574277   15.015914    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.849653    4.398583   15.006302    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.424008    6.205678   15.819579    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.087024    5.854280   16.627952    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.793753    5.496242   17.685965    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.509518    5.114212   18.273792    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.115968    4.769339   18.993474    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.832271    6.973289   18.988278    ( 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 07:59:08  -114.383392  -1.63
iter:   2 07:59:57  -112.599872  -1.88  -1.98
iter:   3 08:00:41  -111.936342  -2.81  -2.31
iter:   4 08:01:26  -112.082350  -3.20  -2.41
iter:   5 08:02:13  -111.681576  -3.58  -2.34
iter:   6 08:02:57  -111.667175  -3.80  -2.82
iter:   7 08:03:43  -111.663584c -4.14  -2.93
iter:   8 08:04:27  -111.657831c -4.19  -3.01
iter:   9 08:05:12  -111.656048c -4.62  -3.17
iter:  10 08:05:56  -111.658791c -4.75  -3.24
iter:  11 08:06:43  -111.665871c -4.80  -3.28
iter:  12 08:07:30  -111.654129c -4.99  -3.09
iter:  13 08:08:14  -111.653947c -5.33  -3.53
iter:  14 08:08:59  -111.653751c -5.40  -3.70
iter:  15 08:09:46  -111.653685c -5.59  -3.80
iter:  16 08:10:33  -111.653412c -5.80  -3.92
iter:  17 08:11:17  -111.653462c -6.37  -4.01c
iter:  18 08:12:04  -111.653438c -6.67  -4.05c
iter:  19 08:12:51  -111.653311c -6.40  -4.14c
iter:  20 08:13:36  -111.653395c -6.61  -4.28c
iter:  21 08:14:22  -111.653423c -7.00  -4.44c
iter:  22 08:15:07  -111.653474c -7.11  -4.53c
iter:  23 08:15:53  -111.653465c -7.31  -4.67c
iter:  24 08:16:39  -111.653454c -7.54c -4.35c

Converged after 24 iterations.

Dipole moment: (-0.180557, -1.555499, 0.203269) |e|*Ang

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

Kinetic:       -189.066620
Potential:      +24.376161
External:        +0.000000
XC:             +56.925451
Entropy (-ST):   -2.114333
Local:           -2.831279
--------------------------
Free energy:   -112.710620
Extrapolated:  -111.653454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38953    1.39458
  0   291     -0.35610    1.24498
  0   292     -0.32989    1.11846
  0   293     -0.30434    0.99125

  1   290     -0.36995    1.30887
  1   291     -0.34618    1.19780
  1   292     -0.32192    1.07899
  1   293     -0.30597    0.99942


Fermi level: -0.30609

No gap

Forces in eV/Ang:
  0 Pd    0.04792   -0.05313   -0.08435
  1 Pd    0.05895   -0.02386   -0.01087
  2 Pd   -0.08592   -0.01822   -0.05564
  3 Pd   -0.02463    0.02678   -0.02009
  4 Pd   -0.01528   -0.03625   -0.01142
  5 Pd   -0.01974    0.01712   -0.00162
  6 Pd    0.04611    0.00511    0.03830
  7 Pd    0.02453    0.02496    0.06392
  8 Au   -0.05814    0.04603    0.02940
  9 Pd   -0.03326    0.01673    0.03651
 10 Pd   -0.00618    0.00306   -0.01975
 11 Pd   -0.01021    0.03105   -0.02870
 12 Au    0.04523   -0.02021    0.06460
 13 Au    0.06415   -0.02864   -0.01378
 14 Au    0.02636   -0.01774    0.02757
 15 Pd   -0.02935   -0.03772    0.01504
 16 Pd   -0.00813   -0.01037   -0.03423
 17 Pd    0.01579   -0.00633   -0.06805
 18 Pd    0.02435   -0.05949   -0.01119
 19 Pd    0.07052    0.04199    0.02341
 20 Pd   -0.02375   -0.02324    0.01854
 21 Pd   -0.00573    0.01375    0.00415
 22 Pd   -0.03195   -0.02337   -0.03386
 23 Pd    0.01268    0.00997    0.00918
 24 Au    0.03972   -0.01160    0.00919
 25 Pd    0.00548    0.01053    0.01852
 26 Pd   -0.02766    0.03448   -0.04582
 27 Pd    0.03904    0.00953    0.00888
 28 Pd   -0.03924    0.00079    0.02780
 29 Pd   -0.06047    0.05198   -0.00068
 30 Pd    0.00164   -0.02942   -0.05862
 31 Au   -0.03199   -0.01298    0.02923
 32 Au    0.10135   -0.02827    0.03743
 33 Pd    0.00803    0.00838   -0.05639
 34 Pd    0.00965   -0.01169   -0.01525
 35 Au   -0.06792    0.04440    0.03349
 36 Pd   -0.02832   -0.00211   -0.00572
 37 Pd    0.01225    0.03389    0.02243
 38 Pd   -0.04029    0.02307    0.08333

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.361249    0.026881   10.185640    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098800    2.167458   10.148620    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.624728    4.053084   10.840336    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811885    1.824177   10.858670    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245212    3.650675   11.611728    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478315    1.460245   11.595037    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.924061    3.316263   12.490091    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134931    1.114068   12.532846    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.705185    2.934790   13.294934    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886727    0.724913   13.304076    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364962    2.585412   14.136225    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577235    0.356817   14.127166    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.057248    2.204671   14.994920    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.238071   -0.001603   14.962735    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.832409    1.826579   15.859213    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.628813    4.029036   15.836646    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524892    1.465247   16.634207    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303441    3.651440   16.611377    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.240305    1.143153   17.557722    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987850    3.296465   17.614279    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933778    0.730918   18.346855    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711711    2.911010   18.321209    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554244    0.382104   19.060675    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372276    2.586650   19.035447    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.876727    4.359638    9.978037    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693860    6.591205   10.067433    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369124    6.239300   10.851139    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.997739    5.823702   11.620048    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747538    5.506127   12.473903    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506896    5.141122   13.311980    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.131712    4.768041   14.134308    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.690245    6.571572   15.023567    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.861350    4.395315   15.014195    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.427235    6.206018   15.814143    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.091804    5.851712   16.623831    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.788321    5.501017   17.706950    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.507265    5.113318   18.274673    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.112289    4.773844   18.990885    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.815404    6.977491   18.992547    ( 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 08:17:48  -111.905069  -2.67
iter:   2 08:18:35  -113.271294  -2.75  -2.54
iter:   3 08:19:21  -112.051080  -3.00  -2.12
iter:   4 08:20:07  -111.676620  -3.78  -2.42
iter:   5 08:20:52  -111.674010  -4.45  -3.22
iter:   6 08:21:39  -111.671570c -4.96  -3.27
iter:   7 08:22:23  -111.670634c -4.90  -3.40
iter:   8 08:23:08  -111.669858c -5.27  -3.56
iter:   9 08:23:55  -111.669525c -5.59  -3.69
iter:  10 08:24:41  -111.669969c -5.73  -3.81
iter:  11 08:25:26  -111.669167c -5.94  -3.59
iter:  12 08:26:13  -111.669147c -6.31  -4.02c
iter:  13 08:26:59  -111.669026c -6.53  -4.17c
iter:  14 08:27:44  -111.669114c -6.50  -4.28c
iter:  15 08:28:31  -111.669027c -6.91  -4.37c
iter:  16 08:29:16  -111.669046c -7.26  -4.49c
iter:  17 08:30:02  -111.669006c -7.50c -4.52c

Converged after 17 iterations.

Dipole moment: (0.440018, -1.362252, 0.181595) |e|*Ang

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

Kinetic:       -190.517109
Potential:      +25.538919
External:        +0.000000
XC:             +57.176436
Entropy (-ST):   -2.107488
Local:           -2.813508
--------------------------
Free energy:   -112.722750
Extrapolated:  -111.669006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39538    1.40104
  0   291     -0.36119    1.24862
  0   292     -0.33425    1.11865
  0   293     -0.30988    0.99738

  1   290     -0.37336    1.30478
  1   291     -0.35028    1.19676
  1   292     -0.32470    1.07135
  1   293     -0.31115    1.00374


Fermi level: -0.31041

No gap

Forces in eV/Ang:
  0 Pd    0.02063   -0.02170   -0.04048
  1 Pd    0.02613   -0.01699   -0.00236
  2 Pd   -0.03750   -0.01152   -0.00342
  3 Pd   -0.01304    0.00433    0.01145
  4 Pd   -0.01083   -0.00170    0.00109
  5 Pd    0.00398    0.00019    0.01385
  6 Pd    0.01148   -0.00855    0.02175
  7 Pd    0.01452    0.01642   -0.03579
  8 Au   -0.00183    0.00926   -0.00542
  9 Pd   -0.00948    0.00660    0.01749
 10 Pd   -0.00698    0.00082   -0.01122
 11 Pd    0.01880    0.00879   -0.02980
 12 Au    0.03487    0.01782    0.04041
 13 Au   -0.00887   -0.02372    0.00569
 14 Au    0.00376   -0.04687    0.02825
 15 Pd    0.01348   -0.00716    0.01516
 16 Pd    0.01912   -0.01217   -0.01683
 17 Pd    0.00149    0.00533    0.00011
 18 Pd   -0.03249   -0.01211   -0.00375
 19 Pd    0.00987    0.01292   -0.00302
 20 Pd   -0.02173   -0.00418   -0.00770
 21 Pd    0.00053    0.01024   -0.00275
 22 Pd   -0.00774   -0.01888   -0.04158
 23 Pd    0.02017   -0.00375   -0.02267
 24 Au    0.01364    0.00677    0.02135
 25 Pd   -0.00735    0.01530    0.03034
 26 Pd   -0.01138    0.00463   -0.00650
 27 Pd    0.02673    0.02633   -0.00025
 28 Pd   -0.00295    0.00891    0.00512
 29 Pd   -0.03556    0.01608   -0.02530
 30 Pd    0.02819   -0.01108   -0.04134
 31 Au    0.02052   -0.00432    0.02411
 32 Au    0.01090   -0.02036    0.02908
 33 Pd   -0.00836   -0.01702   -0.04068
 34 Pd   -0.00862   -0.00225   -0.00526
 35 Au   -0.04540    0.03274    0.01250
 36 Pd   -0.01935   -0.00769   -0.03174
 37 Pd    0.01400    0.01160    0.00252
 38 Pd   -0.00729    0.02527    0.06522

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.367457    0.023119   10.180445    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104664    2.163822   10.149410    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.618118    4.051642   10.836593    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810181    1.825531   10.858507    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242208    3.649120   11.608853    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478024    1.460647   11.593780    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926299    3.316158   12.493632    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136182    1.117267   12.531299    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.702741    2.937482   13.294845    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884261    0.727112   13.307495    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363208    2.585881   14.133065    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578728    0.359389   14.121181    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.063847    2.205347   15.003080    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.239276   -0.005716   14.963151    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.833598    1.820680   15.863835    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.629481    4.027264   15.839741    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.528619    1.463093   16.631035    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305079    3.651427   16.608753    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239197    1.140314   17.558814    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992098    3.299284   17.618513    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.930933    0.729303   18.348663    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712143    2.912548   18.322861    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551009    0.379577   19.053879    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374923    2.587218   19.031979    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880093    4.359123    9.978833    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693982    6.593005   10.071428    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.366645    6.241112   10.847533    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.000568    5.826186   11.617956    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.744907    5.507320   12.474485    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500693    5.144811   13.307679    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.134699    4.765753   14.126286    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.691008    6.570255   15.029311    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.866556    4.391851   15.020731    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.427498    6.203489   15.807520    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092359    5.850620   16.621628    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.781158    5.506550   17.715229    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.504172    5.112034   18.270808    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.112712    4.776544   18.990103    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.808874    6.982141   19.002028    ( 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 08:31:13  -111.906803  -3.09
iter:   2 08:31:59  -117.082992  -2.47  -2.51
iter:   3 08:32:46  -111.827401  -2.88  -1.89
iter:   4 08:33:30  -111.680366  -3.67  -2.65
iter:   5 08:34:17  -111.677455c -4.39  -3.26
iter:   6 08:35:02  -111.675696c -5.34  -3.45
iter:   7 08:35:46  -111.675055c -5.34  -3.59
iter:   8 08:36:32  -111.674858c -5.56  -3.79
iter:   9 08:37:17  -111.674657c -5.99  -3.93
iter:  10 08:38:03  -111.674767c -6.15  -4.05c
iter:  11 08:38:48  -111.674643c -6.59  -4.16c
iter:  12 08:39:35  -111.674606c -6.97  -4.19c
iter:  13 08:40:22  -111.674639c -6.86  -4.26c
iter:  14 08:41:07  -111.674630c -7.02  -4.56c
iter:  15 08:41:53  -111.674654c -7.44c -4.69c

Converged after 15 iterations.

Dipole moment: (0.801166, -1.225433, 0.164869) |e|*Ang

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

Kinetic:       -190.968505
Potential:      +25.928302
External:        +0.000000
XC:             +57.238958
Entropy (-ST):   -2.106543
Local:           -2.820138
--------------------------
Free energy:   -112.727926
Extrapolated:  -111.674654

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39631    1.40313
  0   291     -0.36210    1.25084
  0   292     -0.33512    1.12081
  0   293     -0.31020    0.99684

  1   290     -0.37321    1.30216
  1   291     -0.35006    1.19364
  1   292     -0.32462    1.06879
  1   293     -0.31225    1.00710


Fermi level: -0.31084

No gap

Forces in eV/Ang:
  0 Pd    0.00396   -0.00877   -0.01594
  1 Pd    0.00981    0.00758   -0.00375
  2 Pd   -0.00219   -0.00379    0.00478
  3 Pd    0.00400   -0.00506    0.01605
  4 Pd    0.00094    0.01650   -0.00433
  5 Pd    0.00680   -0.00453    0.00058
  6 Pd   -0.00769    0.00117    0.00262
  7 Pd   -0.00161    0.01171   -0.00425
  8 Au    0.01246   -0.00635    0.00402
  9 Pd    0.00465    0.00199    0.01521
 10 Pd    0.02405    0.00396    0.00246
 11 Pd    0.00794   -0.00760   -0.01359
 12 Au   -0.02452    0.00253    0.00704
 13 Au    0.00356    0.00824   -0.00791
 14 Au    0.02947   -0.02252    0.01770
 15 Pd    0.00884   -0.01320    0.00061
 16 Pd    0.00232   -0.00218   -0.01045
 17 Pd    0.00778    0.00883    0.00227
 18 Pd   -0.02535    0.00383    0.01154
 19 Pd   -0.01499   -0.00500    0.00719
 20 Pd   -0.01472    0.00544    0.00512
 21 Pd    0.00068    0.00479   -0.00020
 22 Pd    0.00332   -0.00928   -0.03425
 23 Pd    0.00883   -0.00018   -0.01581
 24 Au   -0.01034    0.00678    0.01292
 25 Pd   -0.00157    0.00045    0.02032
 26 Pd    0.00020   -0.00698    0.00483
 27 Pd    0.00925    0.00960   -0.01386
 28 Pd   -0.00223    0.01069    0.01571
 29 Pd    0.00312    0.00174   -0.01283
 30 Pd   -0.00006   -0.00878   -0.01555
 31 Au    0.00346   -0.01594    0.01311
 32 Au   -0.00184    0.00010    0.02022
 33 Pd    0.01130   -0.02558   -0.03306
 34 Pd   -0.01001    0.00197    0.02001
 35 Au   -0.02072    0.01356    0.01467
 36 Pd   -0.00814   -0.00205   -0.01716
 37 Pd    0.00243    0.00394   -0.00407
 38 Pd   -0.01054    0.02163    0.03116

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.132    19.132   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     96.308    96.308   1.4% ||
Hamiltonian:                                13.317     0.095   0.0% |
 Atomic:                                     1.742     0.834   0.0% |
  XC Correction:                             0.908     0.908   0.0% |
 Calculate atomic Hamiltonians:              7.450     7.450   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 3.982     3.982   0.1% |
LCAO initialization:                        62.235     0.390   0.0% |
 LCAO eigensolver:                           4.892     0.003   0.0% |
  Calculate projections:                     0.036     0.036   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.339     0.339   0.0% |
  Orbital Layouts:                           0.470     0.470   0.0% |
  Potential matrix:                          3.975     3.975   0.1% |
  Sum over cells:                            0.046     0.046   0.0% |
 LCAO to grid:                              55.830    55.830   0.8% |
 Set positions (LCAO WFS):                   1.123     0.298   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.537     0.537   0.0% |
  ST tci:                                    0.218     0.218   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.463     0.463   0.0% |
Redistribute:                                0.065     0.065   0.0% |
SCF-cycle:                                6440.792   271.172   4.1% |-|
 Davidson:                                5335.012  1036.600  15.6% |-----|
  Apply H:                                 521.784   509.444   7.6% |--|
   HMM T:                                   12.340    12.340   0.2% |
  Subspace diag:                           889.645     0.050   0.0% |
   calc_h_matrix:                          648.476   134.552   2.0% ||
    Apply H:                               513.924   501.212   7.5% |--|
     HMM T:                                 12.712    12.712   0.2% |
   diagonalize:                             18.607    18.607   0.3% |
   rotate_psi:                             222.512   222.512   3.3% ||
  calc. matrices:                         1848.322   815.431  12.2% |----|
   Apply H:                               1032.891  1008.411  15.1% |-----|
    HMM T:                                  24.480    24.480   0.4% |
  diagonalize:                             598.330   598.330   9.0% |---|
  rotate_psi:                              440.332   440.332   6.6% |--|
 Density:                                  515.163     0.009   0.0% |
  Atomic density matrices:                   1.734     1.734   0.0% |
  Mix:                                     212.252   212.252   3.2% ||
  Multipole moments:                         0.104     0.104   0.0% |
  Pseudo density:                          301.063   301.054   4.5% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              300.198     2.207   0.0% |
  Atomic:                                   43.334    22.654   0.3% |
   XC Correction:                           20.680    20.680   0.3% |
  Calculate atomic Hamiltonians:           161.506   161.506   2.4% ||
  Communicate:                               0.776     0.776   0.0% |
  Poisson:                                   1.142     1.142   0.0% |
  XC 3D grid:                               91.232    91.232   1.4% ||
 Orthonormalize:                            19.247     0.004   0.0% |
  calc_s_matrix:                             2.840     2.840   0.0% |
  inverse-cholesky:                          0.358     0.358   0.0% |
  projections:                              11.284    11.284   0.2% |
  rotate_psi_s:                              4.761     4.761   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      31.762    31.762   0.5% |
-------------------------------------------------------------------
Total:                                              6664.076 100.0%

Memory usage: 943.41 MiB
Date: Mon Mar 27 08:42:10 2023
