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

User:   lacmarco@node501.cluster
Date:   Mon Mar 27 06:44:15 2023
Arch:   x86_64
Pid:    45359
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: -8007837.612181

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: 175.73 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 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: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Au      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Au             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Au             Pd          
              Pd      Pd    PAu                
        Au             Au             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    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     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:46:23  -144.990902
iter:   2 06:47:12  -135.955126  -1.32  -1.21
iter:   3 06:48:03  -131.081470  -1.58  -1.27
iter:   4 06:48:59  -141.062942  -0.57  -1.30
iter:   5 06:49:50  -120.111529  -1.20  -1.46
iter:   6 06:50:39  -115.980675  -2.07  -1.78
iter:   7 06:51:29  -114.767520  -2.20  -1.82
iter:   8 06:52:21  -113.084019  -2.46  -1.84
iter:   9 06:53:11  -112.776909  -2.47  -1.96
iter:  10 06:54:01  -112.537271  -2.42  -2.03
iter:  11 06:54:50  -112.341984  -3.01  -2.20
iter:  12 06:55:40  -112.165421  -3.11  -2.27
iter:  13 06:56:30  -112.007168  -2.91  -2.38
iter:  14 06:57:20  -111.998499c -3.45  -2.64
iter:  15 06:58:10  -111.967676c -3.89  -2.61
iter:  16 06:59:01  -111.958276c -3.97  -2.76
iter:  17 06:59:54  -111.942310c -4.12  -2.78
iter:  18 07:00:44  -111.942578c -4.54  -2.89
iter:  19 07:01:36  -111.942658c -4.26  -2.90
iter:  20 07:02:26  -111.942780c -4.92  -3.02
iter:  21 07:03:18  -111.944020c -5.22  -3.09
iter:  22 07:04:08  -111.942734c -4.65  -3.11
iter:  23 07:04:58  -111.941791c -5.16  -3.36
iter:  24 07:05:51  -111.941997c -5.70  -3.57
iter:  25 07:06:44  -111.940666c -5.47  -3.67
iter:  26 07:07:35  -111.940522c -6.06  -4.05c
iter:  27 07:08:25  -111.940442c -6.51  -4.12c
iter:  28 07:09:15  -111.940352c -6.63  -4.17c
iter:  29 07:10:05  -111.940271c -6.68  -4.23c
iter:  30 07:10:56  -111.940226c -7.06  -4.32c
iter:  31 07:11:45  -111.940409c -7.10  -4.34c
iter:  32 07:12:34  -111.940228c -7.32  -4.20c
iter:  33 07:13:25  -111.940234c -7.69c -4.60c

Converged after 33 iterations.

Dipole moment: (-1.068352, -1.440198, 0.151493) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -184.311395
Potential:      +16.851748
External:        +0.000000
XC:             +59.669020
Entropy (-ST):   -2.250272
Local:           -3.024471
--------------------------
Free energy:   -113.065370
Extrapolated:  -111.940234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.38752    1.46541
  0   293     -0.35917    1.34737
  0   294     -0.33652    1.24417
  0   295     -0.31399    1.13570

  1   292     -0.36784    1.38490
  1   293     -0.34180    1.26882
  1   294     -0.32052    1.16760
  1   295     -0.30171    1.07501


Fermi level: -0.28668

No gap

Forces in eV/Ang:
  0 Pd    0.24574    0.03839    0.59746
  1 Pd    0.12340   -0.14350    0.20204
  2 Pd   -0.10074    0.04073    0.03504
  3 Pd    0.15041    0.07334   -0.11628
  4 Au   -0.28223    0.03387   -0.67167
  5 Pd   -0.14929   -0.11084   -0.24234
  6 Au    0.08064    0.18862   -0.10442
  7 Pd   -0.24765   -0.21387   -0.24365
  8 Pd    0.28373    0.09533    0.09036
  9 Au    0.12224   -0.22189    0.07020
 10 Pd   -0.19464    0.01131    0.03706
 11 Pd    0.01386    0.00175    0.04627
 12 Pd    0.10305    0.09252    0.00460
 13 Au   -0.10994   -0.09531   -0.21302
 14 Pd    0.04632    0.08817    0.15130
 15 Pd   -0.21995    0.05372   -0.12830
 16 Pd   -0.45004   -0.12270   -0.15110
 17 Au    0.08891    0.31086   -0.18854
 18 Au    0.48436   -0.14266    0.59804
 19 Pd    0.37740    0.11262    0.23287
 20 Pd    0.21642   -0.05561   -0.01645
 21 Pd   -0.18945   -0.02435   -0.12490
 22 Pd   -0.07988   -0.08195   -0.08146
 23 Au   -0.16000    0.07712    0.59112
 24 Pd    0.07587    0.08634    0.12371
 25 Pd   -0.10750   -0.10320   -0.02081
 26 Pd    0.01666    0.10002   -0.09526
 27 Pd   -0.11474    0.14070   -0.43853
 28 Pd    0.06365   -0.10090   -0.07072
 29 Pd   -0.02498   -0.06011    0.14975
 30 Pd   -0.08553    0.15793    0.12916
 31 Pd    0.22588   -0.15733    0.05817
 32 Pd    0.11846   -0.08733    0.12194
 33 Pd   -0.08767    0.14112   -0.08101
 34 Pd    0.01587   -0.09837    0.23720
 35 Pd    0.12003   -0.16869    0.28080
 36 Pd   -0.15348    0.15392   -0.05359
 37 Pd    0.02501    0.19406   -0.27587
 38 Pd   -0.24117   -0.20244   -0.43565

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304223    0.003839   10.128760    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086822    2.183862   10.089218    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577326    4.034128   10.891743    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807609    1.839178   10.876612    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.251426    3.667073   11.640297    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469887    1.454391   11.683230    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.979962    3.316180   12.516248    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152300    1.077719   12.502325    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718357    2.940482   13.354951    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.907376    0.710548   13.352935    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362768    2.565712   14.168846    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588786    0.366543   14.169767    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084786    2.207464   14.984825    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.268655   -0.009531   14.963063    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797199    1.840660   15.818721    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565405    4.035427   15.790761    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.439812    1.453204   16.607706    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.288539    3.694773   16.603961    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.225501    1.084840   17.501845    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009638    3.308580   17.465328    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916793    0.727177   18.259621    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671038    2.928515   18.248777    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579412    0.358174   19.072346    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.366232    2.572292   19.139603    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876901    4.405058   10.081385    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.653397    6.584316   10.066933    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383899    6.238269   10.878713    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.063008    5.875969   11.663611    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.773096    5.485440   12.519618    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.482318    5.123150   13.360890    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.168513    4.778585   14.178056    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.686735    6.578903   14.990183    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881160    4.387691   14.996559    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373465    6.242379   15.795489    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.076069    5.852062   16.646535    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778733    5.478661   17.470121    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469468    5.144554   18.255908    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.179566    4.782198   19.052905    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.947781    6.940761   19.036926    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:14:40  -116.129681  -1.46
iter:   2 07:15:32  -127.065352  -1.63  -1.94
iter:   3 07:16:22  -114.429493  -1.98  -1.67
iter:   4 07:17:14  -112.676446  -2.53  -2.06
iter:   5 07:18:05  -112.629593  -2.90  -2.32
iter:   6 07:18:54  -112.414785c -3.18  -2.33
iter:   7 07:19:46  -112.240970  -3.54  -2.48
iter:   8 07:20:38  -112.223592c -3.77  -2.78
iter:   9 07:21:28  -112.217784c -4.09  -2.92
iter:  10 07:22:18  -112.215463c -4.64  -3.03
iter:  11 07:23:10  -112.213939c -4.57  -3.11
iter:  12 07:24:01  -112.218160c -4.55  -3.25
iter:  13 07:24:52  -112.213053c -5.20  -3.17
iter:  14 07:25:44  -112.212530c -5.36  -3.45
iter:  15 07:26:38  -112.212264c -5.12  -3.59
iter:  16 07:27:29  -112.212174c -5.60  -3.72
iter:  17 07:28:18  -112.211895c -5.96  -3.77
iter:  18 07:29:09  -112.211671c -5.91  -3.80
iter:  19 07:29:59  -112.211696c -6.29  -3.99
iter:  20 07:30:49  -112.211597c -6.72  -4.06c
iter:  21 07:31:40  -112.211590c -6.54  -3.97
iter:  22 07:32:30  -112.211597c -6.76  -4.27c
iter:  23 07:33:21  -112.211621c -7.00  -4.45c
iter:  24 07:34:11  -112.211675c -7.22  -4.50c
iter:  25 07:35:00  -112.211674c -7.53c -4.70c

Converged after 25 iterations.

Dipole moment: (-0.651426, -0.681399, 0.057641) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -187.265519
Potential:      +19.092364
External:        +0.000000
XC:             +60.121353
Entropy (-ST):   -2.244083
Local:           -3.037830
--------------------------
Free energy:   -113.333716
Extrapolated:  -112.211674

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.39682    1.45923
  0   293     -0.37487    1.36840
  0   294     -0.34997    1.25621
  0   295     -0.32198    1.12152

  1   292     -0.38102    1.39468
  1   293     -0.34500    1.23287
  1   294     -0.32921    1.15696
  1   295     -0.30894    1.05687


Fermi level: -0.29756

No gap

Forces in eV/Ang:
  0 Pd    0.13923    0.01544    0.18822
  1 Pd    0.15211   -0.08400    0.12008
  2 Pd   -0.06977    0.04526   -0.00802
  3 Pd    0.05869    0.02916   -0.00306
  4 Au   -0.06824   -0.01154   -0.29221
  5 Pd   -0.13596    0.00789   -0.15151
  6 Au   -0.11191   -0.00659    0.07284
  7 Pd   -0.01167    0.11665    0.08152
  8 Pd    0.02321   -0.05472   -0.00758
  9 Au   -0.01233    0.07431   -0.02588
 10 Pd    0.05677    0.01038   -0.06301
 11 Pd   -0.02612   -0.02176   -0.08306
 12 Pd   -0.01406   -0.06039    0.01625
 13 Au    0.10738    0.03456    0.11517
 14 Pd   -0.08792    0.02526   -0.04070
 15 Pd   -0.00559    0.01532    0.04450
 16 Pd    0.12211    0.04132    0.09131
 17 Au   -0.08095   -0.22946    0.12143
 18 Au    0.07400    0.17268    0.08679
 19 Pd    0.09556    0.02936    0.16160
 20 Pd    0.17873   -0.03817    0.05041
 21 Pd    0.04166   -0.00769    0.02292
 22 Pd   -0.06818    0.01863   -0.05344
 23 Au   -0.11129    0.10632    0.08131
 24 Pd    0.05252   -0.01145    0.00857
 25 Pd    0.07204   -0.03886   -0.00078
 26 Pd   -0.05533    0.06624   -0.08140
 27 Pd   -0.20835   -0.08883   -0.14352
 28 Pd    0.01090    0.00255    0.04880
 29 Pd    0.11010   -0.06616   -0.00798
 30 Pd   -0.01559    0.01130   -0.16972
 31 Pd   -0.06055    0.00220    0.03836
 32 Pd   -0.01103    0.02188    0.03486
 33 Pd   -0.04583    0.02829   -0.04518
 34 Pd    0.13096    0.08138   -0.10282
 35 Pd    0.10427   -0.08811    0.19966
 36 Pd   -0.06359   -0.02223   -0.04255
 37 Pd   -0.07994    0.02441   -0.12322
 38 Pd   -0.18772   -0.15105   -0.14290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.326899    0.006635   10.166129    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107922    2.170303   10.108524    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566531    4.040509   10.891682    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818352    1.844480   10.873307    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.236217    3.666567   11.588761    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450040    1.452517   11.659190    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.968779    3.320177   12.522212    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144651    1.086089   12.505790    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728283    2.936429   13.356343    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.909013    0.713712   13.351655    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364550    2.567225   14.162338    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586050    0.364016   14.161123    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085734    2.202669   14.986862    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278562   -0.007860   14.971281    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787982    1.845877   15.817741    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559177    4.038598   15.792772    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.442850    1.454981   16.614671    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.281224    3.675526   16.613538    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.246509    1.101636   17.527242    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.030485    3.314901   17.490321    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.943394    0.721258   18.265162    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671165    2.926990   18.248324    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569332    0.358301   19.063968    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.349030    2.586809   19.164177    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885029    4.405891   10.085529    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659188    6.577112   10.066314    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377782    6.248629   10.866682    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.035481    5.869033   11.635548    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.775995    5.483188   12.523594    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494697    5.113810   13.363738    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.164505    4.783919   14.161269    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.685298    6.575180   14.996188    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882855    4.388067   15.003766    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.365830    6.249295   15.788099    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.091947    5.859189   16.640389    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794094    5.463978   17.500825    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458067    5.145823   18.249522    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.170752    4.789995   19.031360    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.919492    6.917785   19.009010    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:36:15  -113.569294  -1.95
iter:   2 07:37:06  -115.357297  -2.13  -2.15
iter:   3 07:37:56  -114.225439  -2.42  -2.05
iter:   4 07:38:47  -112.417212  -3.04  -2.09
iter:   5 07:39:38  -112.324538  -3.82  -2.66
iter:   6 07:40:27  -112.317870c -4.24  -2.94
iter:   7 07:41:17  -112.317247c -4.32  -2.98
iter:   8 07:42:07  -112.308540c -4.24  -3.06
iter:   9 07:42:58  -112.306993c -4.83  -3.27
iter:  10 07:43:51  -112.305979c -5.12  -3.38
iter:  11 07:44:41  -112.311208c -5.08  -3.49
iter:  12 07:45:34  -112.306307c -5.35  -3.31
iter:  13 07:46:25  -112.305610c -5.43  -3.50
iter:  14 07:47:16  -112.305872c -5.78  -3.76
iter:  15 07:48:09  -112.305577c -6.14  -3.87
iter:  16 07:49:01  -112.305538c -5.97  -3.92
iter:  17 07:49:53  -112.305542c -6.15  -4.16c
iter:  18 07:50:45  -112.305446c -6.72  -4.24c
iter:  19 07:51:38  -112.305533c -7.03  -4.12c
iter:  20 07:52:30  -112.305459c -7.05  -4.27c
iter:  21 07:53:21  -112.305434c -7.05  -4.42c
iter:  22 07:54:12  -112.305474c -7.47c -4.46c

Converged after 22 iterations.

Dipole moment: (-0.277193, 0.423193, -0.073211) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -188.236410
Potential:      +19.787271
External:        +0.000000
XC:             +60.296206
Entropy (-ST):   -2.231824
Local:           -3.036630
--------------------------
Free energy:   -113.421387
Extrapolated:  -112.305474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.40480    1.45413
  0   293     -0.38629    1.37764
  0   294     -0.36427    1.27958
  0   295     -0.32862    1.10854

  1   292     -0.38952    1.39142
  1   293     -0.35043    1.21466
  1   294     -0.34025    1.16558
  1   295     -0.31564    1.04405


Fermi level: -0.30682

No gap

Forces in eV/Ang:
  0 Pd    0.07459    0.00987   -0.01303
  1 Pd    0.13238   -0.04019    0.03933
  2 Pd   -0.02892    0.04001   -0.01683
  3 Pd   -0.02028    0.03172    0.02075
  4 Au   -0.02844   -0.05799   -0.16513
  5 Pd   -0.01088    0.03977   -0.06830
  6 Au   -0.04872    0.01915    0.06361
  7 Pd   -0.01103    0.07827    0.17186
  8 Pd   -0.06309   -0.01963   -0.01138
  9 Au   -0.04465    0.03543   -0.02365
 10 Pd    0.06819   -0.01651   -0.06393
 11 Pd    0.04679    0.02019   -0.03151
 12 Pd   -0.02814    0.00977    0.06285
 13 Au    0.01400    0.02109    0.02473
 14 Pd   -0.02264   -0.00749   -0.04050
 15 Pd    0.05040   -0.02784    0.02033
 16 Pd    0.11372    0.01722    0.03190
 17 Au    0.01775   -0.05494   -0.00846
 18 Au    0.06720    0.09584    0.05808
 19 Pd   -0.03814    0.02144    0.07423
 20 Pd    0.01980   -0.00260    0.03527
 21 Pd    0.08566   -0.02642    0.06357
 22 Pd   -0.00861    0.02033   -0.02845
 23 Au   -0.06687    0.03091    0.03176
 24 Pd    0.01038   -0.04170    0.02275
 25 Pd    0.09632   -0.00467    0.03546
 26 Pd   -0.09200    0.01133   -0.06708
 27 Pd   -0.07395   -0.06861    0.04804
 28 Pd   -0.04737    0.03535    0.05331
 29 Pd    0.03294   -0.00082   -0.07427
 30 Pd    0.00182   -0.03168   -0.04263
 31 Pd   -0.06667    0.02642    0.04585
 32 Pd   -0.04604    0.01272    0.01322
 33 Pd    0.07802   -0.07378   -0.03868
 34 Pd    0.00731   -0.03343   -0.20958
 35 Pd    0.01042    0.06757    0.08240
 36 Pd    0.02458   -0.04230   -0.00371
 37 Pd   -0.11126   -0.04075   -0.05355
 38 Pd   -0.10147   -0.04338   -0.00069

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.349121    0.009588   10.185556    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136338    2.157711   10.123802    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.557146    4.049146   10.889690    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.821215    1.851992   10.873565    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.222817    3.658377   11.537302    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.439486    1.456130   11.637467    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.958919    3.327023   12.532114    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136899    1.097425   12.528718    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726474    2.933499   13.356432    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.904763    0.716864   13.348739    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372405    2.565489   14.151250    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592154    0.366124   14.154175    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083393    2.203750   14.996834    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.282483   -0.005539   14.974736    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782137    1.847826   15.813605    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561304    4.036374   15.794634    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.454205    1.456385   16.619617    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.282551    3.665218   16.612948    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.270439    1.119460   17.552956    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.037422    3.321812   17.513109    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.958534    0.718048   18.272008    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681082    2.922250   18.255714    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563464    0.360166   19.055758    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.331039    2.597437   19.185654    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890427    4.401290   10.092039    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673779    6.572484   10.071001    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.362431    6.255279   10.851359    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.013525    5.858575   11.626705    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.770957    5.486163   12.531777    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503443    5.109616   13.355957    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.162182    4.783349   14.151050    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.678224    6.575544   15.005798    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.878369    4.388828   15.009911    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373383    6.242869   15.778738    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.098727    5.855367   16.610919    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.802618    5.466422   17.527459    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.455564    5.142238   18.246018    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.151766    4.789459   19.012185    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.891458    6.900641   18.993121    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:55:29  -112.870584  -2.11
iter:   2 07:56:22  -116.716582  -2.31  -2.37
iter:   3 07:57:14  -112.741913  -2.63  -1.95
iter:   4 07:58:06  -112.375805  -3.31  -2.46
iter:   5 07:58:59  -112.383874  -3.88  -2.94
iter:   6 07:59:51  -112.366831c -4.37  -2.91
iter:   7 08:00:43  -112.361119c -4.67  -3.08
iter:   8 08:01:35  -112.358460c -4.48  -3.22
iter:   9 08:02:28  -112.357957c -4.96  -3.47
iter:  10 08:03:21  -112.357419c -5.21  -3.55
iter:  11 08:04:15  -112.357345c -5.36  -3.68
iter:  12 08:05:09  -112.357541c -5.75  -3.89
iter:  13 08:06:02  -112.357205c -6.06  -3.76
iter:  14 08:07:01  -112.357237c -6.14  -4.03c
iter:  15 08:07:54  -112.357106c -6.38  -4.17c
iter:  16 08:08:48  -112.357162c -6.63  -4.27c
iter:  17 08:09:41  -112.357155c -6.99  -4.33c
iter:  18 08:10:32  -112.357205c -7.16  -4.38c
iter:  19 08:11:25  -112.357201c -7.24  -4.46c
iter:  20 08:12:18  -112.357240c -7.26  -4.34c
iter:  21 08:13:12  -112.357262c -7.55c -4.67c

Converged after 21 iterations.

Dipole moment: (-0.277191, 1.009135, -0.142018) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -189.588598
Potential:      +20.854276
External:        +0.000000
XC:             +60.496393
Entropy (-ST):   -2.218380
Local:           -3.010143
--------------------------
Free energy:   -113.466452
Extrapolated:  -112.357262

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41507    1.45309
  0   293     -0.39631    1.37548
  0   294     -0.37876    1.29771
  0   295     -0.34136    1.11941

  1   292     -0.39835    1.38420
  1   293     -0.35851    1.20293
  1   294     -0.35115    1.16737
  1   295     -0.32516    1.03900


Fermi level: -0.31736

No gap

Forces in eV/Ang:
  0 Pd    0.04831    0.00250   -0.02755
  1 Pd    0.05736   -0.02359    0.00529
  2 Pd   -0.01195    0.00924   -0.01425
  3 Pd   -0.01515    0.01991    0.02464
  4 Au    0.02864   -0.04525   -0.06563
  5 Pd    0.04310   -0.00268   -0.00713
  6 Au   -0.02895    0.00432    0.03319
  7 Pd    0.00083    0.01893    0.04603
  8 Pd   -0.04246    0.02133    0.00589
  9 Au   -0.02814    0.00784    0.04284
 10 Pd   -0.00355    0.02848   -0.04244
 11 Pd    0.00643    0.03341   -0.03225
 12 Pd    0.00922    0.01017    0.06189
 13 Au   -0.01636    0.02068    0.01921
 14 Pd    0.03575   -0.03477    0.01641
 15 Pd    0.02646   -0.02319   -0.02099
 16 Pd    0.07162    0.00834   -0.00082
 17 Au    0.00393   -0.02068   -0.03543
 18 Au   -0.04938    0.01341    0.05782
 19 Pd   -0.00128    0.03791    0.02387
 20 Pd   -0.00843    0.00524   -0.00065
 21 Pd    0.01756    0.00047    0.01884
 22 Pd    0.03408   -0.01027   -0.02533
 23 Au    0.00851   -0.03682   -0.00468
 24 Pd   -0.02285   -0.00261    0.01940
 25 Pd    0.00545    0.01241    0.03272
 26 Pd   -0.00560   -0.01399   -0.02681
 27 Pd   -0.00938   -0.00360    0.05061
 28 Pd   -0.03533    0.02876    0.03315
 29 Pd   -0.01941    0.02534   -0.06392
 30 Pd   -0.02347   -0.04364   -0.05435
 31 Pd    0.00555    0.00275    0.02925
 32 Pd    0.01941   -0.00687    0.02798
 33 Pd    0.02934   -0.03009   -0.03684
 34 Pd    0.00043   -0.00962   -0.06652
 35 Pd   -0.04295    0.05912   -0.00561
 36 Pd    0.03882   -0.02119   -0.00397
 37 Pd   -0.07726   -0.04252   -0.00699
 38 Pd   -0.05424    0.00901    0.01176

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.363908    0.011007   10.192091    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.153181    2.149752   10.130694    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551916    4.053151   10.887400    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.821465    1.857166   10.876278    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.221253    3.650462   11.509226    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.440290    1.456025   11.628253    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951691    3.330067   12.539231    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133765    1.102911   12.539726    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.722238    2.935536   13.357661    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.900524    0.718419   13.353989    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373321    2.569218   14.142371    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594048    0.370837   14.147343    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084533    2.205029   15.007692    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.282013   -0.002261   14.978547    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784759    1.844363   15.815232    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564041    4.033256   15.792078    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.465623    1.457722   16.621024    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.282714    3.658642   16.608658    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.272674    1.126802   17.571045    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.042269    3.329541   17.524929    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.964450    0.717206   18.274025    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685135    2.921045   18.259496    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565417    0.358967   19.049299    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.325814    2.596668   19.194178    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889657    4.400270   10.096917    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678089    6.572035   10.076347    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.357660    6.256324   10.842685    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.003863    5.855353   11.627145    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.765569    5.490192   12.538366    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.504120    5.110878   13.346292    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.157765    4.778330   14.139720    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.677875    6.575134   15.012745    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880570    4.387870   15.016252    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377855    6.238589   15.770581    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102222    5.853843   16.595362    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.800774    5.472791   17.536903    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458536    5.139130   18.243803    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.136121    4.784994   19.003755    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.873939    6.894851   18.986765    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:14:28  -112.427603  -2.62
iter:   2 08:15:20  -112.424042  -3.32  -2.84
iter:   3 08:16:12  -112.391244c -3.86  -2.87
iter:   4 08:17:03  -112.404430c -4.22  -3.02
iter:   5 08:17:56  -112.375899c -4.67  -2.93
iter:   6 08:18:48  -112.374776c -4.92  -3.36
iter:   7 08:19:40  -112.373990c -4.93  -3.48
iter:   8 08:20:32  -112.373637c -5.32  -3.68
iter:   9 08:21:24  -112.373666c -5.61  -3.80
iter:  10 08:22:16  -112.375034c -5.64  -3.87
iter:  11 08:23:09  -112.373258c -5.99  -3.62
iter:  12 08:24:01  -112.373363c -6.30  -3.98
iter:  13 08:24:53  -112.373336c -6.51  -4.14c
iter:  14 08:25:45  -112.373284c -6.50  -4.26c
iter:  15 08:26:37  -112.373299c -6.79  -4.49c
iter:  16 08:27:30  -112.373321c -7.17  -4.57c
iter:  17 08:28:25  -112.373239c -7.36  -4.48c
iter:  18 08:29:17  -112.373304c -7.61c -4.53c

Converged after 18 iterations.

Dipole moment: (-0.143966, 1.084355, -0.149680) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -189.401401
Potential:      +20.639333
External:        +0.000000
XC:             +60.495993
Entropy (-ST):   -2.212907
Local:           -3.000776
--------------------------
Free energy:   -113.479758
Extrapolated:  -112.373304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41873    1.44917
  0   293     -0.40071    1.37442
  0   294     -0.38465    1.30341
  0   295     -0.34817    1.13011

  1   292     -0.40198    1.37987
  1   293     -0.36184    1.19665
  1   294     -0.35528    1.16490
  1   295     -0.32940    1.03699


Fermi level: -0.32200

No gap

Forces in eV/Ang:
  0 Pd    0.01165    0.00092   -0.02433
  1 Pd    0.01837   -0.01137   -0.01796
  2 Pd    0.00483   -0.00564   -0.00609
  3 Pd    0.01006    0.00085    0.04578
  4 Au    0.01832   -0.01587   -0.03828
  5 Pd    0.02583   -0.00545   -0.00330
  6 Au    0.00945   -0.01442    0.01396
  7 Pd    0.01315   -0.00567    0.00726
  8 Pd   -0.03255    0.02012   -0.01417
  9 Au   -0.00964    0.00771    0.01792
 10 Pd   -0.01588    0.02066   -0.03132
 11 Pd    0.00200    0.02528   -0.01905
 12 Pd    0.01915    0.00213    0.05423
 13 Au   -0.01417    0.01047    0.00108
 14 Pd    0.04389   -0.01689    0.03924
 15 Pd    0.01516   -0.00678   -0.00151
 16 Pd    0.01164    0.00001   -0.01125
 17 Au    0.01335    0.02369   -0.03264
 18 Au   -0.01992    0.00564    0.01795
 19 Pd   -0.01234    0.01359    0.00441
 20 Pd   -0.01501    0.00600   -0.01011
 21 Pd    0.00583    0.01494   -0.00839
 22 Pd    0.00477   -0.02107   -0.03575
 23 Au    0.01097   -0.02953   -0.01245
 24 Pd   -0.02553    0.00638    0.02548
 25 Pd    0.00318    0.00809    0.04081
 26 Pd    0.00447   -0.00833   -0.00940
 27 Pd    0.02704    0.02231    0.02306
 28 Pd   -0.02864    0.01079    0.01470
 29 Pd   -0.02413    0.01697   -0.06214
 30 Pd   -0.01457   -0.00809   -0.01792
 31 Pd   -0.00111    0.00808    0.03350
 32 Pd    0.00769   -0.01132    0.01397
 33 Pd    0.02703   -0.01417   -0.01688
 34 Pd   -0.03773   -0.03576   -0.00054
 35 Pd   -0.00892    0.02963   -0.01553
 36 Pd    0.00210   -0.00977   -0.02763
 37 Pd   -0.02922   -0.02644    0.00022
 38 Pd   -0.02714   -0.00883    0.04664

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.374112    0.012024   10.193810    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.165626    2.143342   10.132542    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.549455    4.054718   10.885377    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.823876    1.860044   10.884481    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.222072    3.644301   11.486473    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442894    1.455318   11.621510    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.948886    3.329425   12.545336    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133937    1.105658   12.547007    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715691    2.938954   13.355916    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897060    0.720913   13.358570    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371967    2.573957   14.132816    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595229    0.376623   14.140588    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087817    2.205478   15.021214    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280640    0.001051   14.981261    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791690    1.840691   15.821580    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567456    4.030988   15.791219    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.473370    1.458608   16.620755    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.284322    3.657459   16.602692    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.272587    1.132919   17.583502    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.043640    3.335434   17.533021    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.966864    0.717293   18.274013    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688431    2.922587   18.260194    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566021    0.355381   19.040175    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.323486    2.593210   19.197767    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886102    4.400578   10.103354    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681618    6.572501   10.085126    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.355198    6.256392   10.836205    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.001299    5.856365   11.629031    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758778    5.493616   12.544103    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.501962    5.113242   13.332273    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.153411    4.775210   14.130499    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.676810    6.576189   15.021644    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882397    4.385882   15.021661    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.383854    6.234633   15.763756    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099144    5.848034   16.586798    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.800025    5.479285   17.541460    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.459300    5.136066   18.238003    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.123633    4.779342   18.998230    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.859500    6.888871   18.989287    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:30:35  -112.404039  -2.74
iter:   2 08:31:27  -112.456789  -3.54  -3.00
iter:   3 08:32:19  -112.434905c -3.90  -2.77
iter:   4 08:33:09  -112.384577c -4.34  -2.80
iter:   5 08:34:03  -112.382193c -4.87  -3.33
iter:   6 08:34:54  -112.381574c -5.03  -3.44
iter:   7 08:35:44  -112.381245c -5.09  -3.57
iter:   8 08:36:36  -112.381176c -5.50  -3.77
iter:   9 08:37:29  -112.381556c -5.73  -3.88
iter:  10 08:38:20  -112.381424c -5.77  -3.66
iter:  11 08:39:10  -112.380754c -6.12  -3.89
iter:  12 08:40:04  -112.380805c -6.33  -4.10c
iter:  13 08:40:57  -112.380750c -6.67  -4.25c
iter:  14 08:41:48  -112.380724c -6.68  -4.36c
iter:  15 08:42:38  -112.380706c -6.85  -4.55c
iter:  16 08:43:29  -112.380793c -7.29  -4.52c
iter:  17 08:44:21  -112.380721c -7.52c -4.48c

Converged after 17 iterations.

Dipole moment: (0.033295, 1.174439, -0.159865) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -189.198009
Potential:      +20.452108
External:        +0.000000
XC:             +60.470272
Entropy (-ST):   -2.210385
Local:           -2.999899
--------------------------
Free energy:   -113.485914
Extrapolated:  -112.380721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42006    1.44642
  0   293     -0.40245    1.37319
  0   294     -0.38666    1.30335
  0   295     -0.35199    1.13893

  1   292     -0.40344    1.37745
  1   293     -0.36290    1.19197
  1   294     -0.35600    1.15853
  1   295     -0.33150    1.03739


Fermi level: -0.32402

No gap

Forces in eV/Ang:
  0 Pd   -0.00481   -0.00343   -0.00883
  1 Pd   -0.00289    0.00036   -0.01758
  2 Pd    0.00589   -0.01266   -0.00473
  3 Pd    0.01564   -0.00669    0.02854
  4 Au    0.02509    0.01092   -0.00625
  5 Pd    0.01679   -0.00564    0.00821
  6 Au   -0.00326   -0.00792    0.00053
  7 Pd    0.00580   -0.00441   -0.01772
  8 Pd    0.00419    0.01819    0.01038
  9 Au    0.01122   -0.00530    0.04160
 10 Pd   -0.01417    0.01496   -0.01449
 11 Pd   -0.00763    0.01078   -0.00766
 12 Pd    0.02007   -0.00433    0.01484
 13 Au   -0.01179    0.00179    0.00597
 14 Pd    0.02467   -0.00061    0.01489
 15 Pd    0.00073    0.01276   -0.03047
 16 Pd   -0.01043    0.00008   -0.02319
 17 Au   -0.00544    0.01465   -0.02470
 18 Au   -0.01975   -0.02066    0.01351
 19 Pd    0.00267   -0.00531   -0.00281
 20 Pd   -0.01122    0.00800   -0.00849
 21 Pd   -0.00753    0.01440   -0.01171
 22 Pd   -0.01636   -0.01470   -0.02509
 23 Au    0.00790   -0.01915   -0.01425
 24 Pd   -0.01593    0.00891    0.02179
 25 Pd   -0.01433   -0.00133    0.02705
 26 Pd    0.02901   -0.00429    0.01070
 27 Pd    0.02729    0.02145    0.00467
 28 Pd   -0.00686   -0.00315    0.01288
 29 Pd   -0.01434    0.01229   -0.01107
 30 Pd   -0.00527    0.01156   -0.01422
 31 Pd    0.00953   -0.00513    0.00737
 32 Pd    0.00376   -0.00371    0.00909
 33 Pd   -0.01115    0.00243   -0.03297
 34 Pd   -0.00617   -0.00924    0.03876
 35 Pd   -0.01074    0.00737   -0.02192
 36 Pd   -0.01402    0.00026   -0.02702
 37 Pd    0.00082   -0.01705    0.01778
 38 Pd   -0.00022   -0.01597    0.02633

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.865    18.864   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     90.559    90.559   1.3% ||
Hamiltonian:                                13.836     0.077   0.0% |
 Atomic:                                     2.130     1.115   0.0% |
  XC Correction:                             1.016     1.016   0.0% |
 Calculate atomic Hamiltonians:              6.900     6.900   0.1% |
 Communicate:                                0.137     0.137   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 4.543     4.543   0.1% |
LCAO initialization:                        66.070     0.418   0.0% |
 LCAO eigensolver:                           5.396     0.002   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.343     0.343   0.0% |
  Orbital Layouts:                           0.288     0.288   0.0% |
  Potential matrix:                          4.655     4.655   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              58.775    58.775   0.8% |
 Set positions (LCAO WFS):                   1.480     0.342   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.729     0.729   0.0% |
  ST tci:                                    0.316     0.316   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.490     0.490   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                                6995.063   193.757   2.7% ||
 Davidson:                                6010.047  1264.050  17.5% |------|
  Apply H:                                 501.297   491.725   6.8% |--|
   HMM T:                                    9.572     9.572   0.1% |
  Subspace diag:                          1014.852     0.039   0.0% |
   calc_h_matrix:                          704.930   186.604   2.6% ||
    Apply H:                               518.326   508.535   7.0% |--|
     HMM T:                                  9.791     9.791   0.1% |
   diagonalize:                             19.872    19.872   0.3% |
   rotate_psi:                             290.011   290.011   4.0% |-|
  calc. matrices:                         2192.474  1191.062  16.5% |------|
   Apply H:                               1001.412   982.087  13.6% |----|
    HMM T:                                  19.325    19.325   0.3% |
  diagonalize:                             451.772   451.772   6.3% |--|
  rotate_psi:                              585.602   585.602   8.1% |--|
 Density:                                  458.402     0.007   0.0% |
  Atomic density matrices:                   1.494     1.494   0.0% |
  Mix:                                     172.595   172.595   2.4% ||
  Multipole moments:                         0.123     0.123   0.0% |
  Pseudo density:                          284.183   284.176   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              308.523     1.477   0.0% |
  Atomic:                                   62.954    41.682   0.6% |
   XC Correction:                           21.272    21.272   0.3% |
  Calculate atomic Hamiltonians:           143.700   143.700   2.0% ||
  Communicate:                               3.085     3.085   0.0% |
  Poisson:                                   1.072     1.072   0.0% |
  XC 3D grid:                               96.234    96.234   1.3% ||
 Orthonormalize:                            24.335     0.003   0.0% |
  calc_s_matrix:                             4.183     4.183   0.1% |
  inverse-cholesky:                          0.333     0.333   0.0% |
  projections:                              13.054    13.054   0.2% |
  rotate_psi_s:                              6.762     6.762   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.980    35.980   0.5% |
-------------------------------------------------------------------
Total:                                              7220.905 100.0%

Memory usage: 943.69 MiB
Date: Mon Mar 27 08:44:36 2023
