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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 00:23:45 2023
Arch:   x86_64
Pid:    66611
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: -7870601.771367

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 172.18 MiB
  Calculator: 459.91 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: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 435
Number of bands in calculation: 348
Number of valence electrons: 573
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689983    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:25:49  -142.040827
iter:   2 00:26:32  -133.975889  -1.30  -1.20
iter:   3 00:27:16  -141.547707  -1.49  -1.26
iter:   4 00:28:00  -130.515537  -1.34  -1.23
iter:   5 00:28:42  -122.190239  -0.60  -1.31
iter:   6 00:29:25  -116.432010  -1.53  -1.67
iter:   7 00:30:09  -111.608516  -1.91  -1.80
iter:   8 00:30:48  -110.442753  -2.21  -1.84
iter:   9 00:31:23  -112.878374  -2.19  -1.92
iter:  10 00:32:03  -110.010993  -2.49  -1.87
iter:  11 00:32:47  -109.614967  -2.67  -2.05
iter:  12 00:33:30  -109.548888  -2.78  -2.14
iter:  13 00:34:12  -109.468036c -3.30  -2.21
iter:  14 00:34:54  -109.418939c -3.14  -2.28
iter:  15 00:35:38  -109.406160c -3.16  -2.38
iter:  16 00:36:22  -109.412073c -3.78  -2.49
iter:  17 00:37:05  -109.325900c -3.68  -2.51
iter:  18 00:37:48  -109.311968c -3.91  -2.72
iter:  19 00:38:31  -109.311309c -3.99  -2.87
iter:  20 00:39:15  -109.307473c -4.47  -2.92
iter:  21 00:39:57  -109.305058c -4.64  -3.02
iter:  22 00:40:39  -109.313572c -5.06  -3.13
iter:  23 00:41:23  -109.304271c -4.69  -3.06
iter:  24 00:42:08  -109.302746c -5.18  -3.24
iter:  25 00:42:52  -109.301656c -5.07  -3.41
iter:  26 00:43:35  -109.301838c -6.09  -3.61
iter:  27 00:44:19  -109.301785c -5.60  -3.66
iter:  28 00:45:03  -109.301999c -5.73  -3.79
iter:  29 00:45:46  -109.302148c -6.25  -3.73
iter:  30 00:46:30  -109.302083c -6.57  -3.91
iter:  31 00:47:14  -109.302210c -6.39  -4.00c
iter:  32 00:47:58  -109.302185c -7.13  -4.12c
iter:  33 00:48:42  -109.302252c -6.66  -4.17c
iter:  34 00:49:26  -109.302194c -6.95  -4.28c
iter:  35 00:50:10  -109.302184c -7.63c -4.43c

Converged after 35 iterations.

Dipole moment: (-0.303145, -0.687744, 0.093710) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -184.514847
Potential:      +20.585607
External:        +0.000000
XC:             +58.637609
Entropy (-ST):   -2.187968
Local:           -2.916568
--------------------------
Free energy:   -110.396168
Extrapolated:  -109.302184

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.50946    1.45245
  0   285     -0.49720    1.40234
  0   286     -0.45948    1.23350
  0   287     -0.43593    1.11955

  1   284     -0.47733    1.31592
  1   285     -0.46190    1.24489
  1   286     -0.44462    1.16213
  1   287     -0.43404    1.11019


Fermi level: -0.41191

No gap

Forces in eV/Ang:
  0 Pd    0.22802    0.12673    0.57288
  1 Pd    0.08792   -0.16679    0.30126
  2 Pd    0.07597    0.07931   -0.07117
  3 Pd    0.04293   -0.06281   -0.10876
  4 Au   -0.13279   -0.09745   -0.79257
  5 Pd   -0.02359   -0.20535   -0.29899
  6 Pd   -0.08211    0.00579   -0.05401
  7 Pd   -0.19917   -0.11458   -0.08132
  8 Au    0.15710    0.15408    0.02824
  9 Au   -0.11682   -0.19724    0.00150
 10 Pd    0.01474   -0.23880    0.31409
 11 Pd    0.18301   -0.02094    0.12013
 12 Pd   -0.07239   -0.09326    0.10928
 13 Pd    0.09557    0.14478    0.01909
 14 Pd   -0.11834   -0.07079    0.11038
 15 Pd    0.21464    0.06387   -0.16985
 16 Pd    0.20908   -0.10696   -0.05822
 17 Pd    0.07383   -0.07412    0.19575
 18 Pd   -0.00856    0.12920    0.15351
 19 Pd   -0.19194   -0.08961    0.20251
 20 Pd   -0.01314   -0.07319   -0.09751
 21 Au   -0.03248   -0.13206    0.44909
 22 Pd    0.06663   -0.11932   -0.24063
 23 Pd    0.00671    0.01392   -0.43193
 24 Au   -0.06186   -0.05920   -0.29195
 25 Pd   -0.00610    0.03977    0.00067
 26 Pd   -0.01737    0.08315   -0.12247
 27 Pd   -0.08387    0.22797   -0.29432
 28 Pd   -0.09215    0.12275    0.15168
 29 Pd   -0.07473    0.06163    0.12312
 30 Au    0.09013    0.11759    0.21255
 31 Pd   -0.03741    0.04030   -0.00571
 32 Pd   -0.03846    0.04889   -0.08214
 33 Pd   -0.04398    0.05782    0.08142
 34 Pd    0.03735    0.15641    0.34204
 35 Au   -0.13118    0.25539    0.38354
 36 Pd    0.27707    0.07946   -0.06069
 37 Pd   -0.28470   -0.08898   -0.63093

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.302450    0.012673   10.126302    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083273    2.181533   10.099140    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594997    4.037986   10.881122    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796860    1.825563   10.877363    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.266369    3.653941   11.628207    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482457    1.444939   11.677565    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963685    3.297897   12.521288    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157147    1.087647   12.518557    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.705693    2.946357   13.348738    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.883469    0.713013   13.346064    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383706    2.540700   14.196549    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605701    0.364274   14.177152    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067242    2.188886   14.995293    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289205    0.014478   14.986274    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780733    1.824764   15.814628    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.608864    4.036442   15.786605    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505723    1.454778   16.616994    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287032    3.656274   16.642390    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176209    1.112026   17.457391    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.952703    3.288357   17.462291    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893837    0.725418   18.251514    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.686736    2.917743   18.306175    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594062    0.354436   19.056427    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382903    2.565972   19.037297    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.863127    4.390503   10.039819    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663535    6.598612   10.069081    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.380494    6.236582   10.875992    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.066093    5.884695   11.678032    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757514    5.507804   12.541858    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477343    5.135323   13.358227    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.186078    4.774551   14.186395    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660404    6.598665   14.983794    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865467    4.401312   14.976151    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377834    6.234048   15.811732    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.078216    5.877539   16.657019    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.753611    5.521069   17.480395    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.512522    5.137107   18.255196    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.148594    4.753894   19.017398    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:51:16  -116.097142  -1.55
iter:   2 00:51:59  -154.246657  -1.08  -1.80
iter:   3 00:52:44  -114.367360  -1.66  -1.39
iter:   4 00:53:28  -110.477259  -2.20  -1.97
iter:   5 00:54:12  -109.815348  -2.74  -2.32
iter:   6 00:54:56  -109.722444  -3.65  -2.48
iter:   7 00:55:39  -109.620667c -3.09  -2.57
iter:   8 00:56:23  -109.582707c -4.12  -2.67
iter:   9 00:57:06  -109.563760c -3.90  -2.81
iter:  10 00:57:51  -109.558072c -3.97  -2.91
iter:  11 00:58:36  -109.555321c -4.48  -3.08
iter:  12 00:59:21  -109.555965c -5.02  -3.15
iter:  13 01:00:04  -109.553747c -5.06  -3.18
iter:  14 01:00:49  -109.551510c -4.70  -3.23
iter:  15 01:01:33  -109.551820c -5.17  -3.52
iter:  16 01:02:16  -109.551183c -5.48  -3.65
iter:  17 01:03:00  -109.551379c -5.59  -3.77
iter:  18 01:03:45  -109.550778c -5.87  -3.80
iter:  19 01:04:30  -109.551049c -6.18  -3.86
iter:  20 01:05:14  -109.550807c -6.42  -3.88
iter:  21 01:05:58  -109.550756c -6.62  -4.03c
iter:  22 01:06:42  -109.550722c -6.62  -4.11c
iter:  23 01:07:27  -109.550668c -6.55  -4.20c
iter:  24 01:08:09  -109.550705c -6.98  -4.27c
iter:  25 01:08:54  -109.550675c -7.20  -4.43c
iter:  26 01:09:39  -109.550762c -7.13  -4.36c
iter:  27 01:10:23  -109.550747c -7.56c -4.69c

Converged after 27 iterations.

Dipole moment: (-0.206361, -1.665061, 0.212734) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -187.951066
Potential:      +23.371381
External:        +0.000000
XC:             +59.039502
Entropy (-ST):   -2.178663
Local:           -2.921233
--------------------------
Free energy:   -110.640079
Extrapolated:  -109.550747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.51970    1.44392
  0   285     -0.50935    1.40143
  0   286     -0.47072    1.22813
  0   287     -0.44576    1.10703

  1   284     -0.48570    1.29781
  1   285     -0.47502    1.24840
  1   286     -0.45894    1.17160
  1   287     -0.44788    1.11748


Fermi level: -0.42428

No gap

Forces in eV/Ang:
  0 Pd    0.15771    0.07365    0.20644
  1 Pd    0.13390   -0.11781    0.10739
  2 Pd   -0.05467    0.06336   -0.05410
  3 Pd    0.06148    0.01605   -0.00404
  4 Au   -0.07869    0.02789   -0.25788
  5 Pd   -0.12511    0.01242   -0.15142
  6 Pd   -0.07711    0.03586    0.00050
  7 Pd   -0.08426    0.09665    0.13023
  8 Au    0.00245   -0.09178   -0.05452
  9 Au    0.05635    0.08914   -0.01439
 10 Pd    0.11563    0.03526   -0.05556
 11 Pd   -0.00497    0.00882    0.00109
 12 Pd    0.00422    0.01006   -0.00182
 13 Pd    0.06404   -0.03090    0.05745
 14 Pd    0.01108    0.07641    0.04675
 15 Pd   -0.03005    0.01679    0.15875
 16 Pd   -0.01856   -0.02095   -0.01523
 17 Pd    0.04375   -0.01468   -0.11982
 18 Pd    0.05449    0.01312    0.14807
 19 Pd    0.04659   -0.01581    0.12154
 20 Pd   -0.02903   -0.03207   -0.00394
 21 Au   -0.05107    0.06244    0.12843
 22 Pd    0.04076    0.00492   -0.09882
 23 Pd   -0.02561   -0.03689   -0.18887
 24 Au    0.01076   -0.07481   -0.11035
 25 Pd    0.04535   -0.05713    0.00222
 26 Pd   -0.03126    0.04480   -0.05308
 27 Pd   -0.13828   -0.08574   -0.03962
 28 Pd   -0.14241   -0.03254   -0.02737
 29 Pd    0.17583   -0.03189   -0.02675
 30 Au   -0.04503   -0.05635   -0.08111
 31 Pd   -0.07390   -0.03009    0.12099
 32 Pd    0.00974    0.01382    0.12762
 33 Pd    0.01630    0.01917   -0.01761
 34 Pd    0.14170    0.08491    0.11912
 35 Au    0.00125   -0.04056    0.22163
 36 Pd   -0.04827    0.02179   -0.05358
 37 Pd   -0.13417   -0.05675   -0.25522

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328973    0.025603   10.168397    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102950    2.161817   10.121125    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589970    4.048311   10.872213    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805964    1.825950   10.873916    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.252624    3.654928   11.573553    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465646    1.441024   11.649947    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951507    3.302688   12.519901    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140897    1.097064   12.533210    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.710234    2.938633   13.342448    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887614    0.719235   13.344244    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399052    2.538838   14.197810    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609979    0.364852   14.180523    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065841    2.187680   14.997997    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300054    0.014375   14.994215    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778984    1.832741   15.823640    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610749    4.040330   15.802565    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508945    1.449193   16.613459    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294673    3.652383   16.632160    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183025    1.117195   17.480664    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.953566    3.283903   17.483452    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889731    0.719303   18.248383    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.679260    2.922266   18.334856    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.601124    0.351865   19.037180    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379772    2.561576   19.001263    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.862855    4.379239   10.017702    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669235    6.592293   10.069385    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.375986    6.244610   10.865837    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.045958    5.879738   11.664996    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736623    5.506898   12.542398    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498069    5.132856   13.358079    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.182679    4.770427   14.181623    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.649842    6.595858   14.999284    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865693    4.404413   14.990444    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378759    6.238082   15.811644    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097542    5.892724   16.681618    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.750246    5.522691   17.519363    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.513731    5.142061   18.246636    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.123590    4.744164   18.967434    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:11:30  -112.402544  -1.86
iter:   2 01:12:15  -133.801845  -1.44  -1.97
iter:   3 01:12:59  -111.999460  -2.01  -1.55
iter:   4 01:13:42  -110.023363  -2.55  -2.14
iter:   5 01:14:26  -109.735802  -3.21  -2.50
iter:   6 01:15:11  -109.769663  -3.80  -2.73
iter:   7 01:15:54  -109.663526c -3.79  -2.65
iter:   8 01:16:39  -109.655637c -4.44  -2.98
iter:   9 01:17:23  -109.653660c -4.33  -3.05
iter:  10 01:18:07  -109.650433c -4.65  -3.18
iter:  11 01:18:51  -109.650318c -5.15  -3.31
iter:  12 01:19:35  -109.653327c -5.15  -3.38
iter:  13 01:20:18  -109.648753c -5.23  -3.23
iter:  14 01:21:02  -109.648449c -5.29  -3.58
iter:  15 01:21:47  -109.648415c -5.70  -3.68
iter:  16 01:22:32  -109.648308c -5.72  -3.76
iter:  17 01:23:15  -109.648244c -6.21  -3.96
iter:  18 01:23:59  -109.648142c -6.11  -4.02c
iter:  19 01:24:44  -109.648499c -6.23  -4.12c
iter:  20 01:25:27  -109.648126c -6.76  -3.95
iter:  21 01:26:11  -109.648118c -7.02  -4.32c
iter:  22 01:26:54  -109.648112c -7.08  -4.40c
iter:  23 01:27:39  -109.648092c -7.04  -4.52c
iter:  24 01:28:22  -109.648107c -7.45c -4.70c

Converged after 24 iterations.

Dipole moment: (0.076849, -1.821295, 0.235368) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -188.910587
Potential:      +24.036459
External:        +0.000000
XC:             +59.209398
Entropy (-ST):   -2.162556
Local:           -2.902100
--------------------------
Free energy:   -110.729385
Extrapolated:  -109.648107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.53138    1.44269
  0   285     -0.52151    1.40215
  0   286     -0.47981    1.21430
  0   287     -0.45680    1.10230

  1   284     -0.49820    1.30010
  1   285     -0.48779    1.25205
  1   286     -0.46919    1.16311
  1   287     -0.45845    1.11044


Fermi level: -0.43627

No gap

Forces in eV/Ang:
  0 Pd    0.08616    0.01404    0.03071
  1 Pd    0.11958   -0.06459    0.02387
  2 Pd   -0.09185    0.05041   -0.01445
  3 Pd    0.01978    0.03575   -0.01162
  4 Au   -0.03283   -0.01387   -0.11527
  5 Pd   -0.05000    0.06208   -0.05370
  6 Pd   -0.02237    0.04512    0.01388
  7 Pd   -0.01094    0.07845    0.15816
  8 Au    0.02259    0.04965    0.02986
  9 Au   -0.02809   -0.00546    0.05072
 10 Pd   -0.02552    0.06396   -0.11346
 11 Pd    0.01308    0.03109   -0.02735
 12 Pd    0.08112    0.00984    0.02889
 13 Pd   -0.03078   -0.07451    0.05393
 14 Pd    0.02752    0.05388    0.02208
 15 Pd   -0.06027   -0.02777    0.05365
 16 Pd   -0.05577    0.02866   -0.06931
 17 Pd    0.01743    0.00120   -0.23504
 18 Pd    0.06556   -0.01761    0.07977
 19 Pd    0.07028   -0.00464    0.04943
 20 Pd    0.01198    0.00372    0.03744
 21 Au   -0.04227    0.02834    0.04536
 22 Pd   -0.01448    0.05768   -0.02252
 23 Pd   -0.04630   -0.02432   -0.05157
 24 Au    0.00454   -0.04179   -0.01687
 25 Pd    0.04420   -0.05737    0.06415
 26 Pd   -0.03806    0.01599   -0.03242
 27 Pd   -0.07859   -0.09563    0.03153
 28 Pd   -0.01699   -0.03166   -0.02512
 29 Pd   -0.01038   -0.03308   -0.04639
 30 Au    0.04492    0.00511   -0.05479
 31 Pd    0.00777   -0.04738    0.02722
 32 Pd    0.01126   -0.01952    0.10262
 33 Pd    0.03900   -0.01189   -0.06767
 34 Pd    0.11480    0.01805   -0.07456
 35 Au    0.01611   -0.05886    0.14948
 36 Pd   -0.11944    0.00596   -0.03052
 37 Pd   -0.04390   -0.02942   -0.00762

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356174    0.034892   10.199108    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.130173    2.141560   10.138386    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575411    4.061293   10.865364    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813212    1.830442   10.868965    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.240070    3.651541   11.521423    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451172    1.445406   11.626029    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942008    3.311475   12.520545    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.129555    1.110631   12.561445    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.718097    2.945803   13.345024    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882963    0.717441   13.351251    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401368    2.543728   14.186475    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616742    0.369428   14.179735    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076354    2.187110   15.005286    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301216    0.005520   15.005781    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780455    1.842776   15.832354    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606015    4.038717   15.813957    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505314    1.449549   16.600598    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301529    3.649795   16.595942    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195445    1.118733   17.504367    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.961267    3.279947   17.502579    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889734    0.716252   18.251179    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.669411    2.926049   18.360487    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602798    0.357571   19.022217    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371662    2.556431   18.972143    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.862380    4.367543   10.001610    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678030    6.581840   10.079233    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368180    6.251555   10.854907    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024838    5.867231   11.659704    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.724402    5.503848   12.541394    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503228    5.127945   13.353098    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.189713    4.771618   14.175111    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646299    6.588284   15.009296    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866829    4.403489   15.010110    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384274    6.238827   15.802748    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.123041    5.903999   16.685672    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.749143    5.518765   17.563625    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.500838    5.146236   18.237667    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.102412    4.734426   18.936189    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:29:29  -110.322617  -1.97
iter:   2 01:30:14  -116.566050  -2.15  -2.32
iter:   3 01:30:58  -110.004603  -2.59  -1.83
iter:   4 01:31:41  -109.728250  -3.19  -2.51
iter:   5 01:32:26  -109.716807  -3.81  -2.89
iter:   6 01:33:11  -109.707985c -4.11  -2.97
iter:   7 01:33:54  -109.707600c -4.18  -3.09
iter:   8 01:34:38  -109.705845c -4.67  -3.20
iter:   9 01:35:23  -109.707262c -4.95  -3.28
iter:  10 01:36:07  -109.703460c -4.99  -3.30
iter:  11 01:36:54  -109.702778c -5.05  -3.53
iter:  12 01:37:39  -109.702651c -5.48  -3.68
iter:  13 01:38:25  -109.702576c -5.81  -3.76
iter:  14 01:39:11  -109.702334c -5.89  -3.87
iter:  15 01:39:54  -109.702691c -5.97  -3.96
iter:  16 01:40:40  -109.702303c -6.33  -3.94
iter:  17 01:41:27  -109.702344c -6.64  -4.12c
iter:  18 01:42:11  -109.702344c -6.91  -4.21c
iter:  19 01:42:55  -109.702385c -6.94  -4.28c
iter:  20 01:43:42  -109.702369c -7.00  -4.37c
iter:  21 01:44:27  -109.702474c -7.23  -4.55c
iter:  22 01:45:12  -109.702387c -7.46c -4.44c

Converged after 22 iterations.

Dipole moment: (-0.166121, -1.701245, 0.223737) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -190.154556
Potential:      +25.006171
External:        +0.000000
XC:             +59.407965
Entropy (-ST):   -2.143906
Local:           -2.890014
--------------------------
Free energy:   -110.774340
Extrapolated:  -109.702387

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54393    1.44405
  0   285     -0.53378    1.40244
  0   286     -0.48911    1.20042
  0   287     -0.46820    1.09830

  1   284     -0.51122    1.30385
  1   285     -0.50129    1.25809
  1   286     -0.47864    1.14970
  1   287     -0.46926    1.10355


Fermi level: -0.44847

No gap

Forces in eV/Ang:
  0 Pd    0.01371   -0.02324   -0.02379
  1 Pd    0.05459   -0.02354   -0.00869
  2 Pd   -0.04611   -0.00946   -0.00179
  3 Pd   -0.00142    0.01811    0.05299
  4 Au    0.00082   -0.03315   -0.01729
  5 Pd    0.02236    0.03956    0.01914
  6 Pd    0.04573   -0.00974    0.02470
  7 Pd    0.01689    0.01274    0.06875
  8 Au   -0.07699    0.00246    0.02159
  9 Au    0.02204    0.03319    0.03568
 10 Pd   -0.03165    0.05765   -0.10107
 11 Pd   -0.03869    0.02529   -0.08338
 12 Pd    0.04318   -0.01363    0.04084
 13 Pd   -0.01088    0.00666    0.01604
 14 Pd    0.02893   -0.02364   -0.00348
 15 Pd   -0.03299   -0.01040    0.01194
 16 Pd   -0.01660    0.04782   -0.04385
 17 Pd   -0.00128    0.00954   -0.07979
 18 Pd    0.03817   -0.00673    0.00051
 19 Pd    0.00054    0.01188    0.01334
 20 Pd    0.02528    0.00142    0.04435
 21 Au   -0.01521   -0.00254    0.01092
 22 Pd   -0.02567    0.00729   -0.00043
 23 Pd   -0.02596    0.02127   -0.01397
 24 Au   -0.02383    0.01246    0.03168
 25 Pd    0.01432   -0.00719    0.06969
 26 Pd   -0.01003    0.00360    0.00802
 27 Pd    0.00255   -0.01676    0.01413
 28 Pd   -0.01386   -0.00671   -0.00476
 29 Pd   -0.00674    0.00807   -0.04881
 30 Au    0.01284    0.00121   -0.08467
 31 Pd    0.02697   -0.03606    0.02913
 32 Pd    0.02959   -0.02387    0.04496
 33 Pd    0.02504   -0.02788   -0.04897
 34 Pd    0.00107   -0.01822   -0.07452
 35 Au    0.00611   -0.00337    0.06538
 36 Pd   -0.04392   -0.01892   -0.02778
 37 Pd   -0.01155   -0.00242    0.03333

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.365700    0.035096   10.207135    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.143789    2.132782   10.143275    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566921    4.063489   10.862942    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815191    1.833299   10.874139    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.236350    3.646401   11.502530    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450076    1.450045   11.620879    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944881    3.312161   12.523472    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.127619    1.114883   12.575938    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.710654    2.947381   13.347839    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.884815    0.721042   13.356876    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399020    2.550788   14.173025    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614080    0.373405   14.169731    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083270    2.184789   15.012427    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301294    0.005429   15.010544    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783769    1.841842   15.834597    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602029    4.037688   15.818024    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503693    1.454819   16.592253    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303470    3.649945   16.579487    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202974    1.119091   17.511034    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.961942    3.280048   17.510125    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892577    0.715113   18.256665    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.665032    2.926194   18.370476    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600655    0.358788   19.017033    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366724    2.557959   18.960644    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.858980    4.365961    9.999884    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681810    6.578772   10.089856    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365116    6.254205   10.852717    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019547    5.863477   11.658326    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.718465    5.502901   12.541286    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.504608    5.128183   13.346509    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.192672    4.772136   14.163684    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.648126    6.582316   15.015960    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870659    4.400735   15.020053    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388315    6.235963   15.795293    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.129293    5.905492   16.680255    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.748918    5.518845   17.584337    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.494249    5.145271   18.231634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.094090    4.731284   18.928415    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:46:19  -109.789639  -2.66
iter:   2 01:47:05  -110.196454  -3.21  -2.75
iter:   3 01:47:48  -109.799002  -3.45  -2.36
iter:   4 01:48:31  -109.725367  -4.26  -2.70
iter:   5 01:49:18  -109.720863c -4.71  -3.16
iter:   6 01:50:02  -109.719115c -4.85  -3.27
iter:   7 01:50:46  -109.718401c -4.93  -3.40
iter:   8 01:51:31  -109.718649c -5.25  -3.58
iter:   9 01:52:15  -109.718868c -5.49  -3.70
iter:  10 01:52:58  -109.718287c -5.74  -3.56
iter:  11 01:53:40  -109.717846c -5.82  -3.83
iter:  12 01:54:24  -109.717719c -6.20  -4.01c
iter:  13 01:55:06  -109.717666c -6.52  -4.10c
iter:  14 01:55:50  -109.717590c -6.53  -4.17c
iter:  15 01:56:33  -109.717483c -6.57  -4.37c
iter:  16 01:57:18  -109.717604c -7.07  -4.31c
iter:  17 01:57:59  -109.717544c -7.32  -4.43c
iter:  18 01:58:42  -109.717553c -7.49c -4.57c

Converged after 18 iterations.

Dipole moment: (-0.322936, -1.641639, 0.216493) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -189.946657
Potential:      +24.781411
External:        +0.000000
XC:             +59.393260
Entropy (-ST):   -2.137319
Local:           -2.876907
--------------------------
Free energy:   -110.786212
Extrapolated:  -109.717553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54793    1.44559
  0   285     -0.53727    1.40185
  0   286     -0.49217    1.19773
  0   287     -0.47096    1.09402

  1   284     -0.51534    1.30607
  1   285     -0.50596    1.26301
  1   286     -0.48168    1.14685
  1   287     -0.47273    1.10280


Fermi level: -0.45210

No gap

Forces in eV/Ang:
  0 Pd   -0.00764   -0.01037   -0.02176
  1 Pd    0.01090   -0.01147   -0.00969
  2 Pd   -0.01684   -0.02549    0.01297
  3 Pd    0.00736    0.00422    0.03458
  4 Au    0.02914   -0.01574    0.00120
  5 Pd    0.02841    0.00870    0.02088
  6 Pd    0.01253   -0.01206    0.01205
  7 Pd    0.02845   -0.00829   -0.00274
  8 Au   -0.02429    0.03181    0.01190
  9 Au   -0.01204   -0.00821    0.03213
 10 Pd   -0.02761    0.03830   -0.05263
 11 Pd    0.00115    0.00909   -0.04237
 12 Pd    0.00628    0.00406    0.02812
 13 Pd   -0.01421    0.02313   -0.00043
 14 Pd    0.01733   -0.03509    0.03428
 15 Pd   -0.01680   -0.00185   -0.00510
 16 Pd   -0.00191    0.02222   -0.03162
 17 Pd    0.00202    0.00942   -0.02058
 18 Pd    0.00547   -0.00544   -0.01234
 19 Pd   -0.00698    0.01574    0.00312
 20 Pd    0.01934   -0.00379    0.01532
 21 Au   -0.01329   -0.00626   -0.01238
 22 Pd   -0.00883   -0.01655   -0.01563
 23 Pd   -0.00615    0.01900   -0.00942
 24 Au   -0.02387    0.01726    0.03296
 25 Pd   -0.00363    0.00610    0.04923
 26 Pd    0.01199   -0.01123    0.00319
 27 Pd    0.02226    0.00678   -0.00427
 28 Pd    0.00364    0.01106    0.02157
 29 Pd   -0.02607   -0.00325   -0.03686
 30 Au    0.01306   -0.00184   -0.05879
 31 Pd    0.02048   -0.02543    0.02597
 32 Pd    0.00173    0.00073    0.03135
 33 Pd    0.01966   -0.01255   -0.03487
 34 Pd   -0.03062   -0.02091   -0.04490
 35 Au   -0.01987    0.01164    0.01723
 36 Pd   -0.00274   -0.01937   -0.02641
 37 Pd    0.00338    0.00835    0.01527

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.369216    0.034228   10.208401    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.151319    2.127004   10.144453    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.560922    4.061021   10.863666    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817466    1.835068   10.880884    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.238821    3.642350   11.493684    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453026    1.453029   11.620912    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947052    3.310985   12.526266    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.130561    1.115838   12.581658    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.704841    2.952578   13.350400    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.883664    0.721264   13.363743    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394653    2.559179   14.160108    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613620    0.376254   14.160049    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086795    2.184673   15.019255    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299493    0.008529   15.012643    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787557    1.836844   15.841053    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597931    4.037109   15.819609    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502713    1.459804   16.584258    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304832    3.651270   16.569390    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206872    1.118505   17.512747    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.961519    3.282270   17.514219    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896308    0.713914   18.260823    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.661046    2.925668   18.373269    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598867    0.356841   19.012020    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363824    2.561020   18.953657    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.854270    4.367364   10.003298    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682957    6.578130   10.101106    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365566    6.253781   10.851891    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019928    5.862553   11.656837    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.716062    5.504059   12.544409    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502023    5.127473   13.338507    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.195650    4.771824   14.150500    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.651383    6.576147   15.022930    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872228    4.400001   15.029223    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392855    6.233246   15.787225    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.128094    5.903551   16.672386    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.745764    5.520377   17.596101    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491127    5.142251   18.225127    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.090601    4.730966   18.925994    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:59:47  -109.774706  -2.87
iter:   2 02:00:31  -110.064238  -3.34  -2.83
iter:   3 02:01:15  -109.811851  -3.58  -2.43
iter:   4 02:01:58  -109.728457  -4.29  -2.69
iter:   5 02:02:42  -109.726406c -5.00  -3.29
iter:   6 02:03:24  -109.725672c -5.14  -3.40
iter:   7 02:04:08  -109.725482c -5.24  -3.56
iter:   8 02:04:51  -109.725721c -5.48  -3.74
iter:   9 02:05:33  -109.725421c -5.80  -3.84
iter:  10 02:06:18  -109.725759c -6.07  -3.85
iter:  11 02:07:02  -109.725235c -5.97  -3.86
iter:  12 02:07:45  -109.725151c -6.46  -4.20c
iter:  13 02:08:28  -109.725104c -6.72  -4.31c
iter:  14 02:09:12  -109.725076c -6.83  -4.45c
iter:  15 02:09:54  -109.725084c -7.16  -4.53c
iter:  16 02:10:36  -109.725155c -7.44c -4.60c

Converged after 16 iterations.

Dipole moment: (-0.558076, -1.779567, 0.230024) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -189.609538
Potential:      +24.501474
External:        +0.000000
XC:             +59.325151
Entropy (-ST):   -2.134582
Local:           -2.874952
--------------------------
Free energy:   -110.792446
Extrapolated:  -109.725155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.55028    1.45133
  0   285     -0.53762    1.39951
  0   286     -0.49372    1.20079
  0   287     -0.47166    1.09301

  1   284     -0.51674    1.30832
  1   285     -0.50810    1.26869
  1   286     -0.48228    1.14532
  1   287     -0.47351    1.10215


Fermi level: -0.45301

No gap

Forces in eV/Ang:
  0 Pd   -0.00733    0.00273   -0.01127
  1 Pd   -0.00602   -0.00317   -0.00532
  2 Pd    0.01960   -0.01502    0.00872
  3 Pd    0.00189   -0.01159    0.02081
  4 Au    0.02211    0.00320   -0.00395
  5 Pd    0.01917   -0.00714    0.01709
  6 Pd    0.00153   -0.01536    0.00637
  7 Pd    0.01024   -0.00797   -0.01985
  8 Au   -0.00936    0.00395    0.02737
  9 Au   -0.00146   -0.00770    0.03472
 10 Pd    0.00626    0.00543    0.00066
 11 Pd    0.00900    0.00350   -0.00401
 12 Pd   -0.01567    0.00036    0.00751
 13 Pd    0.00639    0.02708   -0.00926
 14 Pd   -0.00443   -0.01906    0.01214
 15 Pd    0.00519    0.00330   -0.01429
 16 Pd    0.01673    0.00129   -0.00451
 17 Pd    0.00101    0.00488    0.00588
 18 Pd   -0.02045   -0.00235   -0.00842
 19 Pd   -0.01356    0.00101    0.00552
 20 Pd   -0.00357   -0.01176    0.00705
 21 Au    0.00272   -0.00488   -0.00492
 22 Pd    0.00916   -0.01082   -0.02204
 23 Pd   -0.00073    0.00131   -0.01081
 24 Au   -0.01507    0.00797    0.02250
 25 Pd   -0.00861    0.00200    0.02121
 26 Pd    0.01301   -0.01430    0.00347
 27 Pd    0.02435    0.02132   -0.01490
 28 Pd   -0.00578    0.01481    0.04127
 29 Pd   -0.00499    0.00578   -0.00492
 30 Au   -0.00189    0.00069   -0.01184
 31 Pd   -0.00711   -0.00055    0.01313
 32 Pd   -0.01752    0.00950    0.00727
 33 Pd    0.01096   -0.01005   -0.02428
 34 Pd   -0.02989   -0.00272   -0.01477
 35 Au   -0.02867    0.02235   -0.00074
 36 Pd    0.01640   -0.00828   -0.01592
 37 Pd    0.00458    0.01471   -0.00055

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.137    20.136   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.181    89.181   1.4% ||
Hamiltonian:                                16.738     0.078   0.0% |
 Atomic:                                     5.064     4.249   0.1% |
  XC Correction:                             0.814     0.814   0.0% |
 Calculate atomic Hamiltonians:              7.138     7.138   0.1% |
 Communicate:                                0.341     0.341   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 4.059     4.059   0.1% |
LCAO initialization:                        61.380     0.393   0.0% |
 LCAO eigensolver:                           4.736     0.003   0.0% |
  Calculate projections:                     0.031     0.031   0.0% |
  DenseAtomicCorrection:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                 0.471     0.471   0.0% |
  Orbital Layouts:                           0.346     0.346   0.0% |
  Potential matrix:                          3.828     3.828   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              55.147    55.147   0.9% |
 Set positions (LCAO WFS):                   1.103     0.225   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.585     0.585   0.0% |
  ST tci:                                    0.227     0.227   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.965     0.965   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                6203.512   352.279   5.5% |-|
 Davidson:                                5009.538  1039.454  16.2% |-----|
  Apply H:                                 549.393   540.805   8.4% |--|
   HMM T:                                    8.588     8.588   0.1% |
  Subspace diag:                           861.640     0.037   0.0% |
   calc_h_matrix:                          644.945   109.311   1.7% ||
    Apply H:                               535.634   527.289   8.2% |--|
     HMM T:                                  8.345     8.345   0.1% |
   diagonalize:                             36.291    36.291   0.6% |
   rotate_psi:                             180.367   180.367   2.8% ||
  calc. matrices:                         1855.073   775.658  12.1% |----|
   Apply H:                               1079.414  1062.597  16.5% |------|
    HMM T:                                  16.817    16.817   0.3% |
  diagonalize:                             333.264   333.264   5.2% |-|
  rotate_psi:                              370.715   370.715   5.8% |-|
 Density:                                  519.984     0.007   0.0% |
  Atomic density matrices:                   1.588     1.588   0.0% |
  Mix:                                     210.790   210.790   3.3% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          307.491   307.482   4.8% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              305.155     1.737   0.0% |
  Atomic:                                   43.753    24.523   0.4% |
   XC Correction:                           19.230    19.230   0.3% |
  Calculate atomic Hamiltonians:           164.532   164.532   2.6% ||
  Communicate:                               1.716     1.716   0.0% |
  Poisson:                                   1.245     1.245   0.0% |
  XC 3D grid:                               92.172    92.172   1.4% ||
 Orthonormalize:                            16.556     0.003   0.0% |
  calc_s_matrix:                             2.255     2.255   0.0% |
  inverse-cholesky:                          0.659     0.659   0.0% |
  projections:                               9.917     9.917   0.2% |
  rotate_psi_s:                              3.723     3.723   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      34.330    34.330   0.5% |
-------------------------------------------------------------------
Total:                                              6426.271 100.0%

Memory usage: 901.65 MiB
Date: Mon Mar 27 02:10:52 2023
