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

User:   lacmarco@node029.cluster
Date:   Fri Mar 24 22:52:40 2023
Arch:   x86_64
Pid:    64846
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: -8249978.888572

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: 456.46 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: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 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: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     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 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 Pd     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 Au     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 Pd     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 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     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 Au     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)

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 22:55:00  -142.052319
iter:   2 22:55:53  -133.820496  -1.27  -1.20
iter:   3 22:56:32  -138.155922  -1.53  -1.26
iter:   4 22:57:13  -130.734522  -1.35  -1.24
iter:   5 22:58:05  -120.589789  -0.71  -1.30
iter:   6 22:58:48  -116.670214  -1.42  -1.62
iter:   7 22:59:41  -111.954293  -1.95  -1.77
iter:   8 23:00:26  -110.166928  -2.04  -1.83
iter:   9 23:01:14  -110.370656  -2.17  -1.93
iter:  10 23:02:08  -109.806367  -2.59  -2.01
iter:  11 23:03:16  -109.417062  -3.02  -2.06
iter:  12 23:04:07  -109.362420  -2.75  -2.16
iter:  13 23:04:51  -109.227250c -3.22  -2.31
iter:  14 23:05:29  -109.119406c -3.25  -2.34
iter:  15 23:06:07  -109.063532c -3.21  -2.47
iter:  16 23:06:43  -109.067172c -3.89  -2.73
iter:  17 23:07:20  -109.055474c -3.89  -2.76
iter:  18 23:07:56  -109.049177c -4.35  -2.87
iter:  19 23:08:27  -109.048780c -4.59  -2.97
iter:  20 23:09:11  -109.046241c -4.52  -2.99
iter:  21 23:09:51  -109.045364c -4.94  -3.12
iter:  22 23:10:31  -109.044592c -5.10  -3.22
iter:  23 23:11:10  -109.043288c -5.12  -3.37
iter:  24 23:11:46  -109.043907c -5.80  -3.59
iter:  25 23:12:27  -109.043062c -5.51  -3.63
iter:  26 23:13:06  -109.043160c -5.83  -3.64
iter:  27 23:13:42  -109.043210c -6.21  -3.98
iter:  28 23:14:18  -109.043228c -6.71  -4.04c
iter:  29 23:14:54  -109.043331c -6.83  -4.08c
iter:  30 23:15:29  -109.043313c -7.15  -4.11c
iter:  31 23:16:06  -109.043294c -7.03  -4.15c
iter:  32 23:16:43  -109.043448c -7.09  -4.20c
iter:  33 23:17:18  -109.043282c -7.18  -4.27c
iter:  34 23:17:55  -109.043405c -7.14  -4.31c
iter:  35 23:18:32  -109.043381c -7.53c -4.53c

Converged after 35 iterations.

Dipole moment: (-0.312412, -1.131406, 0.115143) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -185.303613
Potential:      +24.153273
External:        +0.000000
XC:             +55.846818
Entropy (-ST):   -2.118747
Local:           -2.680485
--------------------------
Free energy:   -110.102755
Extrapolated:  -109.043381

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53519    1.40224
  0   283     -0.52172    1.34429
  0   284     -0.50414    1.26462
  0   285     -0.46610    1.08070

  1   282     -0.52010    1.33714
  1   283     -0.49414    1.21752
  1   284     -0.47278    1.11374
  1   285     -0.43591    0.92999


Fermi level: -0.44993

No gap

Forces in eV/Ang:
  0 Pd    0.12232   -0.06133    0.40027
  1 Au    0.25164    0.00099   -0.34896
  2 Au   -0.08853   -0.02860   -0.45345
  3 Pd    0.06994   -0.02415    0.09198
  4 Au   -0.05844    0.28480   -0.51277
  5 Pd   -0.24708   -0.17892   -0.33317
  6 Pd    0.22723    0.23892    0.19185
  7 Au   -0.08187   -0.29295    0.16336
  8 Pd   -0.12286    0.04159    0.14803
  9 Pd    0.01924   -0.00348    0.11818
 10 Pd    0.01168    0.21664    0.22982
 11 Au   -0.07748   -0.08690   -0.18781
 12 Pd    0.08168    0.03954    0.07110
 13 Pd    0.21798   -0.19759    0.13840
 14 Pd   -0.33404    0.14929    0.01401
 15 Pd   -0.10233    0.19558   -0.13653
 16 Au    0.13372    0.05608   -0.16056
 17 Pd    0.29032    0.17447   -0.11866
 18 Pd    0.35034   -0.10211    0.16508
 19 Pd    0.08383    0.00503    0.15823
 20 Pd   -0.18014   -0.03265   -0.14005
 21 Pd   -0.32100    0.17896   -0.06234
 22 Au   -0.06844   -0.14778    0.47877
 23 Au    0.15997    0.24246    0.26572
 24 Pd   -0.04455    0.06105    0.18082
 25 Pd    0.07978   -0.13239    0.02161
 26 Pd   -0.05760    0.23388   -0.11252
 27 Pd   -0.03775   -0.13559   -0.30829
 28 Pd   -0.08768   -0.03829    0.20935
 29 Pd   -0.12592    0.02518    0.28172
 30 Pd    0.12467   -0.06796    0.19844
 31 Pd   -0.02498    0.01683   -0.00330
 32 Pd   -0.02187    0.01468   -0.05129
 33 Pd   -0.25068   -0.29474   -0.04536
 34 Pd    0.27847   -0.23952    0.20825
 35 Pd    0.07827   -0.05407   -0.09981
 36 Pd   -0.09032    0.09375   -0.13049
 37 Pd   -0.15770   -0.14628   -0.51456

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291881   -0.006133   10.109041    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.099646    2.198311   10.034118    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.578547    4.027195   10.842894    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799561    1.829428   10.897437    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.273805    3.692167   11.656187    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460108    1.447582   11.674147    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.994621    3.321210   12.545875    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.168878    1.069811   12.543025    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677698    2.935109   13.360718    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897075    0.732389   13.357733    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383401    2.586245   14.188122    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.579652    0.357678   14.146359    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082650    2.202166   14.991475    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301447   -0.019759   14.998205    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.759163    1.846772   15.804992    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577167    4.049613   15.789938    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.498188    1.471083   16.606760    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308680    3.681134   16.610949    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212099    1.088895   17.458549    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980280    3.297821   17.457864    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877137    0.729472   18.247261    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.657884    2.948846   18.255032    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.580556    0.351591   19.128369    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.398229    2.588827   19.107064    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864859    4.402529   10.087095    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672124    6.581397   10.071175    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376472    6.251655   10.876987    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.070706    5.848340   11.676635    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757963    5.491701   12.547625    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.472224    5.131679   13.374087    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189532    4.755996   14.184984    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661649    6.596319   14.984035    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867127    4.397892   14.979236    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.357165    6.198793   15.799054    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102329    5.837947   16.643641    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774557    5.490123   17.432060    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475784    5.138536   18.248217    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.161295    4.748165   19.029036    ( 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 23:19:40  -113.139326  -1.48
iter:   2 23:20:16  -125.094881  -1.60  -1.91
iter:   3 23:21:00  -110.279351  -1.99  -1.63
iter:   4 23:21:39  -109.476659  -2.85  -2.22
iter:   5 23:22:15  -109.397189  -3.15  -2.50
iter:   6 23:22:58  -109.374856c -3.36  -2.55
iter:   7 23:23:39  -109.313167c -3.63  -2.60
iter:   8 23:24:17  -109.288738c -3.66  -2.74
iter:   9 23:24:53  -109.282723c -4.23  -2.94
iter:  10 23:25:22  -109.280975c -4.67  -3.03
iter:  11 23:25:52  -109.275390c -4.58  -3.09
iter:  12 23:26:23  -109.275873c -4.79  -3.26
iter:  13 23:26:56  -109.276141c -5.12  -3.37
iter:  14 23:27:28  -109.277103c -5.22  -3.43
iter:  15 23:28:02  -109.275520c -5.41  -3.51
iter:  16 23:28:37  -109.276137c -5.59  -3.61
iter:  17 23:29:11  -109.275073c -5.81  -3.73
iter:  18 23:29:48  -109.275175c -5.88  -3.85
iter:  19 23:30:27  -109.274982c -6.25  -3.97
iter:  20 23:30:59  -109.275122c -6.47  -4.08c
iter:  21 23:31:30  -109.274849c -6.75  -4.05c
iter:  22 23:32:02  -109.274967c -6.81  -4.23c
iter:  23 23:32:31  -109.274773c -7.03  -4.25c
iter:  24 23:33:03  -109.274880c -7.16  -4.40c
iter:  25 23:33:38  -109.274859c -7.07  -4.46c
iter:  26 23:34:11  -109.274920c -7.43c -4.68c

Converged after 26 iterations.

Dipole moment: (-1.165368, -0.552052, 0.047027) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -192.116546
Potential:      +29.862017
External:        +0.000000
XC:             +56.730147
Entropy (-ST):   -2.114581
Local:           -2.693247
--------------------------
Free energy:   -110.332211
Extrapolated:  -109.274920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55166    1.41600
  0   283     -0.53471    1.34353
  0   284     -0.51075    1.23389
  0   285     -0.47607    1.06484

  1   282     -0.52979    1.32167
  1   283     -0.50572    1.21000
  1   284     -0.48924    1.13001
  1   285     -0.44625    0.91602


Fermi level: -0.46309

No gap

Forces in eV/Ang:
  0 Pd    0.12918   -0.01511    0.19300
  1 Au    0.16876   -0.04872   -0.01559
  2 Au   -0.00660   -0.01509   -0.15905
  3 Pd   -0.02399    0.01459    0.06377
  4 Au   -0.02679   -0.05199   -0.20115
  5 Pd   -0.04147    0.04796   -0.14232
  6 Pd   -0.10227   -0.03568    0.01639
  7 Au   -0.05416    0.20600    0.03068
  8 Pd    0.06105    0.00827    0.00135
  9 Pd   -0.06748   -0.00531    0.03147
 10 Pd    0.04589    0.05776   -0.10886
 11 Au    0.09272   -0.02375    0.00968
 12 Pd   -0.02315   -0.01543    0.00175
 13 Pd   -0.02000   -0.05212    0.10261
 14 Pd   -0.00747    0.01482    0.04542
 15 Pd   -0.08406   -0.04143    0.01622
 16 Au   -0.01765   -0.07073    0.18362
 17 Pd    0.07917   -0.05113   -0.00701
 18 Pd    0.05959    0.01981    0.13930
 19 Pd    0.05299   -0.01323    0.14443
 20 Pd    0.01671   -0.01416   -0.02901
 21 Pd   -0.02788   -0.02597   -0.03784
 22 Au   -0.00957    0.11728    0.05264
 23 Au   -0.07139    0.03148   -0.00863
 24 Pd   -0.01439   -0.00042    0.09809
 25 Pd    0.04909   -0.01186    0.04484
 26 Pd   -0.12409    0.07412   -0.09240
 27 Pd   -0.12277   -0.08438   -0.08028
 28 Pd    0.07958   -0.04546    0.05620
 29 Pd   -0.03813   -0.06714   -0.09901
 30 Pd    0.03463    0.02210   -0.05775
 31 Pd   -0.03086    0.03888   -0.02187
 32 Pd   -0.00550    0.00094    0.07071
 33 Pd    0.05082    0.07801    0.04700
 34 Pd    0.12237    0.09474    0.10497
 35 Pd    0.05352   -0.03427   -0.02675
 36 Pd   -0.10612    0.00004   -0.07656
 37 Pd   -0.06775   -0.09627   -0.25087

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309439   -0.009134   10.139657    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.124433    2.192639   10.025263    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.575991    4.024856   10.815173    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798168    1.830645   10.906742    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.269497    3.691834   11.622351    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450284    1.449578   11.650806    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.987254    3.321858   12.551656    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.160901    1.087972   12.549902    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682353    2.936913   13.363859    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889580    0.731698   13.363793    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388998    2.597360   14.180037    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588922    0.353152   14.143705    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081592    2.201160   14.993113    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303505   -0.029831   15.012981    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.751557    1.851513   15.810580    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565284    4.048716   15.789080    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.498822    1.463950   16.624975    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323781    3.678677   16.607738    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226123    1.089151   17.478150    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988160    3.296377   17.477926    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875458    0.727160   18.241050    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.648156    2.949419   18.249355    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.578058    0.362313   19.144170    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.393114    2.597392   19.111411    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862280    4.403711   10.102200    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679467    6.577342   10.076849    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360814    6.265028   10.863924    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.055603    5.835749   11.661043    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.765492    5.485619   12.558410    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.465231    5.124343   13.368198    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196090    4.757208   14.182237    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657540    6.601201   14.981414    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.866044    4.398298   14.986463    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.358048    6.201965   15.803630    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.122238    5.844186   16.660102    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782387    5.485029   17.426923    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.461566    5.140431   18.236643    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150201    4.733970   18.989356    ( 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 23:34:58  -110.088141  -2.10
iter:   2 23:35:29  -112.634127  -2.27  -2.28
iter:   3 23:36:07  -109.924327  -2.56  -1.98
iter:   4 23:36:39  -109.368068  -3.39  -2.37
iter:   5 23:37:20  -109.355722  -3.82  -2.92
iter:   6 23:37:54  -109.349679c -4.18  -2.96
iter:   7 23:38:27  -109.343326c -4.39  -3.08
iter:   8 23:39:06  -109.342284c -4.62  -3.24
iter:   9 23:39:46  -109.343435c -4.86  -3.35
iter:  10 23:40:16  -109.343440c -5.16  -3.30
iter:  11 23:40:57  -109.340338c -5.41  -3.39
iter:  12 23:41:26  -109.340525c -5.20  -3.63
iter:  13 23:42:25  -109.340277c -5.77  -3.70
iter:  14 23:43:18  -109.340303c -6.16  -3.82
iter:  15 23:44:01  -109.340057c -6.06  -3.92
iter:  16 23:44:42  -109.340528c -6.01  -3.96
iter:  17 23:45:24  -109.339999c -6.55  -4.05c
iter:  18 23:46:08  -109.340048c -7.01  -4.32c
iter:  19 23:46:53  -109.340045c -7.20  -4.38c
iter:  20 23:47:39  -109.340081c -7.14  -4.47c
iter:  21 23:48:25  -109.340043c -7.44c -4.61c

Converged after 21 iterations.

Dipole moment: (-1.505043, 0.183588, -0.037326) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -193.186334
Potential:      +30.674665
External:        +0.000000
XC:             +56.909223
Entropy (-ST):   -2.105185
Local:           -2.685005
--------------------------
Free energy:   -110.392636
Extrapolated:  -109.340043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56089    1.41957
  0   283     -0.54132    1.33580
  0   284     -0.51478    1.21330
  0   285     -0.48208    1.05309

  1   282     -0.53801    1.32103
  1   283     -0.51231    1.20152
  1   284     -0.49606    1.12241
  1   285     -0.45522    0.91904


Fermi level: -0.47145

No gap

Forces in eV/Ang:
  0 Pd    0.10982    0.00259    0.08076
  1 Au    0.09540   -0.05481    0.01333
  2 Au    0.01366   -0.02245   -0.08457
  3 Pd   -0.01785    0.03986    0.04573
  4 Au   -0.04782   -0.04373   -0.14716
  5 Pd    0.00364    0.03765   -0.05327
  6 Pd   -0.07421   -0.03718    0.01043
  7 Au   -0.04707    0.05501    0.04585
  8 Pd    0.02950   -0.04462   -0.02923
  9 Pd   -0.00837    0.01111    0.03143
 10 Pd   -0.01400   -0.01673   -0.02104
 11 Au    0.04403    0.03080    0.01522
 12 Pd   -0.02747   -0.00858    0.04352
 13 Pd   -0.04899    0.03538    0.01503
 14 Pd    0.05978   -0.03471   -0.01804
 15 Pd    0.04323   -0.07231   -0.00996
 16 Au    0.01971   -0.00748    0.03305
 17 Pd   -0.03139   -0.07611   -0.08916
 18 Pd   -0.01937    0.05407    0.09581
 19 Pd    0.02316   -0.01656    0.06529
 20 Pd    0.05752   -0.01333    0.02552
 21 Pd    0.03311   -0.04084    0.01996
 22 Au   -0.03128    0.05678    0.02228
 23 Au   -0.09871   -0.00307   -0.02177
 24 Pd    0.00799   -0.01010    0.05575
 25 Pd   -0.01414    0.02822    0.05811
 26 Pd   -0.05695   -0.00037   -0.02557
 27 Pd   -0.06189    0.01755    0.01548
 28 Pd   -0.01530    0.02027   -0.02105
 29 Pd    0.05708   -0.00915   -0.11167
 30 Pd   -0.02435    0.03065   -0.05982
 31 Pd    0.01307    0.00881   -0.00089
 32 Pd   -0.02490   -0.03833    0.05273
 33 Pd    0.07488    0.03585   -0.00564
 34 Pd    0.04802    0.09810    0.03722
 35 Pd    0.01845    0.00141    0.01346
 36 Pd   -0.03273   -0.00346   -0.04592
 37 Pd   -0.05289   -0.00913   -0.07311

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.333779   -0.010505   10.167362    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.150589    2.182299   10.020023    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.576139    4.020258   10.787205    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795813    1.836894   10.918056    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.259963    3.688500   11.581955    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444481    1.453843   11.630616    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.976143    3.319299   12.557579    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.149953    1.098965   12.561293    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686952    2.931169   13.362247    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885996    0.733131   13.372133    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388878    2.601209   14.176899    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.597875    0.355293   14.142837    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078013    2.199987   15.001239    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299347   -0.030224   15.021992    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.754071    1.849612   15.809865    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566661    4.039694   15.785576    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.503717    1.461079   16.634239    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327630    3.668283   16.591471    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232195    1.096301   17.501552    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995420    3.293403   17.496701    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881524    0.723925   18.241153    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.646011    2.945532   18.249741    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.571557    0.372853   19.158835    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.378166    2.602799   19.112804    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862090    4.403307   10.118111    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680755    6.578685   10.087974    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.346050    6.272370   10.854188    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.040511    5.832525   11.654359    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.764603    5.486211   12.561394    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.470102    5.120766   13.352494    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196095    4.761497   14.174547    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657855    6.604413   14.980351    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.861577    4.392717   14.996388    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.366783    6.204924   15.803749    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.139785    5.858440   16.673957    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788836    5.482858   17.426030    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.450612    5.141693   18.224057    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.136371    4.725967   18.958358    ( 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 23:49:42  -109.685840  -2.23
iter:   2 23:50:30  -109.758290  -2.67  -2.44
iter:   3 23:51:11  -109.829877c -3.08  -2.46
iter:   4 23:51:52  -109.386431  -3.58  -2.38
iter:   5 23:52:44  -109.380505  -4.27  -3.02
iter:   6 23:53:29  -109.377687c -4.48  -3.13
iter:   7 23:54:08  -109.376367c -4.57  -3.23
iter:   8 23:54:43  -109.375827c -4.91  -3.40
iter:   9 23:55:23  -109.375408c -5.09  -3.52
iter:  10 23:56:22  -109.376320c -5.34  -3.60
iter:  11 23:57:14  -109.375251c -5.64  -3.65
iter:  12 23:58:01  -109.375362c -5.94  -3.80
iter:  13 23:58:46  -109.375134c -5.82  -3.89
iter:  14 23:59:25  -109.375027c -6.16  -4.08c
iter:  15 00:00:06  -109.375007c -6.50  -4.17c
iter:  16 00:00:49  -109.374829c -6.59  -4.20c
iter:  17 00:01:34  -109.374971c -6.82  -4.18c
iter:  18 00:02:20  -109.374917c -7.17  -4.36c
iter:  19 00:03:07  -109.374956c -7.14  -4.44c
iter:  20 00:03:50  -109.374976c -7.25  -4.56c
iter:  21 00:04:30  -109.374980c -7.48c -4.74c

Converged after 21 iterations.

Dipole moment: (-1.415841, 0.471885, -0.071477) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -193.793839
Potential:      +31.131928
External:        +0.000000
XC:             +57.003041
Entropy (-ST):   -2.093598
Local:           -2.669311
--------------------------
Free energy:   -110.421779
Extrapolated:  -109.374980

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.57019    1.42253
  0   283     -0.54895    1.33155
  0   284     -0.52202    1.20689
  0   285     -0.48763    1.03796

  1   282     -0.54734    1.32436
  1   283     -0.51864    1.19065
  1   284     -0.50249    1.11181
  1   285     -0.46460    0.92298


Fermi level: -0.48003

No gap

Forces in eV/Ang:
  0 Pd    0.04747    0.00466   -0.03377
  1 Au    0.00490   -0.02877    0.02317
  2 Au   -0.00808   -0.00102   -0.01751
  3 Pd    0.01436    0.02419    0.02131
  4 Au    0.01219   -0.04652   -0.06760
  5 Pd    0.02438   -0.00125    0.01135
  6 Pd   -0.05493   -0.00354    0.02086
  7 Au   -0.01290    0.01712    0.04503
  8 Pd   -0.00366    0.03012   -0.03956
  9 Pd    0.00341    0.00623    0.02529
 10 Pd   -0.02196   -0.00936   -0.04451
 11 Au   -0.01414    0.03416   -0.01790
 12 Pd   -0.00122   -0.00941    0.04070
 13 Pd   -0.00253    0.02625    0.00186
 14 Pd    0.06279   -0.03870   -0.01234
 15 Pd    0.05518   -0.00942   -0.05284
 16 Au    0.00528   -0.00265   -0.01383
 17 Pd   -0.03700    0.00034   -0.04580
 18 Pd   -0.02629    0.04595    0.05060
 19 Pd   -0.01006   -0.00119   -0.00977
 20 Pd    0.04352   -0.00441    0.03259
 21 Pd    0.04166   -0.01904    0.03000
 22 Au   -0.02695   -0.01740    0.00198
 23 Au   -0.06763    0.00144   -0.00304
 24 Pd    0.00755   -0.00486    0.01456
 25 Pd   -0.01996    0.02312    0.05563
 26 Pd    0.01808   -0.02110    0.01941
 27 Pd   -0.03032    0.02921    0.06200
 28 Pd   -0.03236   -0.00578    0.00312
 29 Pd    0.04017    0.00542   -0.06578
 30 Pd   -0.03359    0.00142   -0.04663
 31 Pd    0.01784   -0.05207    0.01997
 32 Pd   -0.00297   -0.01898   -0.00218
 33 Pd    0.05916   -0.01259   -0.02760
 34 Pd   -0.03562    0.02709   -0.01197
 35 Pd   -0.00186    0.01057    0.01579
 36 Pd    0.04216   -0.01223   -0.01858
 37 Pd   -0.05517    0.03365    0.02736

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346767   -0.010619   10.172596    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.159552    2.175973   10.020443    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.574706    4.018933   10.775669    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797117    1.841280   10.924183    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.259107    3.682260   11.560846    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444960    1.454507   11.624929    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966415    3.318751   12.562323    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.145146    1.105099   12.570253    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687773    2.934203   13.357475    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884850    0.734107   13.377838    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386762    2.602398   14.169922    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.598812    0.359383   14.139819    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077155    2.198491   15.008262    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298773   -0.028451   15.025940    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.761186    1.845094   15.808867    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572358    4.036927   15.777891    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.505566    1.459387   16.636275    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325880    3.666282   16.582003    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232176    1.103415   17.515070    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996592    3.292516   17.501691    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887784    0.722423   18.244381    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.649303    2.942669   18.252857    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.566492    0.373763   19.164432    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.366285    2.605377   19.113560    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862640    4.402836   10.125079    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679465    6.581216   10.097905    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.343552    6.273023   10.853062    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.031872    5.833909   11.658678    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.761126    5.484784   12.563961    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.475120    5.119905   13.340766    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.192782    4.762551   14.167059    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659649    6.599003   14.982369    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860192    4.389310   14.998815    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.375768    6.203890   15.800759    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.141381    5.865055   16.677354    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.790888    5.483096   17.427111    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.452044    5.140726   18.217707    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.125141    4.726801   18.950414    ( 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 00:05:44  -109.465344  -2.78
iter:   2 00:06:24  -109.982989  -3.16  -2.75
iter:   3 00:07:11  -109.426505  -3.44  -2.34
iter:   4 00:07:56  -109.390663  -4.29  -2.88
iter:   5 00:08:42  -109.389539c -4.82  -3.32
iter:   6 00:09:35  -109.388528c -4.89  -3.39
iter:   7 00:10:19  -109.388446c -5.13  -3.53
iter:   8 00:11:02  -109.388106c -5.52  -3.68
iter:   9 00:11:53  -109.389441c -5.61  -3.77
iter:  10 00:12:38  -109.388050c -5.85  -3.67
iter:  11 00:13:39  -109.388078c -6.12  -3.97
iter:  12 00:14:28  -109.388053c -6.34  -4.06c
iter:  13 00:15:14  -109.387877c -6.42  -4.17c
iter:  14 00:15:54  -109.387847c -6.68  -4.33c
iter:  15 00:16:36  -109.387751c -7.03  -4.40c
iter:  16 00:17:16  -109.387885c -7.23  -4.34c
iter:  17 00:18:01  -109.387835c -7.16  -4.42c
iter:  18 00:18:45  -109.387846c -7.53c -4.58c

Converged after 18 iterations.

Dipole moment: (-1.294752, 0.507084, -0.076548) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -193.717710
Potential:      +31.030652
External:        +0.000000
XC:             +56.991009
Entropy (-ST):   -2.088325
Local:           -2.647635
--------------------------
Free energy:   -110.432008
Extrapolated:  -109.387846

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.57389    1.42641
  0   283     -0.55179    1.33193
  0   284     -0.52520    1.20892
  0   285     -0.48867    1.02938

  1   282     -0.55113    1.32897
  1   283     -0.51980    1.18295
  1   284     -0.50386    1.10496
  1   285     -0.46762    0.92429


Fermi level: -0.48279

No gap

Forces in eV/Ang:
  0 Pd    0.00156   -0.00076   -0.02337
  1 Au   -0.00501   -0.01178    0.01749
  2 Au    0.00668    0.00956    0.00055
  3 Pd    0.00698   -0.00385    0.01547
  4 Au    0.01191   -0.02029   -0.04717
  5 Pd    0.02108   -0.01856    0.00840
  6 Pd   -0.01023   -0.00436    0.00196
  7 Au    0.00776   -0.03424    0.00844
  8 Pd   -0.02385    0.02680   -0.02666
  9 Pd   -0.00422    0.00900    0.00968
 10 Pd   -0.01525   -0.00562   -0.02065
 11 Au   -0.02018    0.03756   -0.01214
 12 Pd    0.01590   -0.01273    0.04249
 13 Pd    0.01043    0.01090    0.01497
 14 Pd    0.02032   -0.00667    0.01045
 15 Pd    0.01820    0.00704   -0.01752
 16 Au    0.00946    0.01501   -0.02854
 17 Pd   -0.01439    0.00535   -0.00395
 18 Pd   -0.00406    0.01482    0.01975
 19 Pd   -0.00161    0.00893   -0.02665
 20 Pd    0.00429    0.00314   -0.00157
 21 Pd    0.00553    0.01184   -0.00546
 22 Au   -0.01186   -0.01650   -0.00622
 23 Au   -0.03245    0.00273    0.00194
 24 Pd   -0.01515    0.00064    0.00706
 25 Pd    0.00113    0.01535    0.04983
 26 Pd    0.02233   -0.01405    0.00837
 27 Pd    0.02305    0.02919    0.01929
 28 Pd   -0.02782    0.00492    0.00246
 29 Pd    0.01846    0.01356   -0.04066
 30 Pd   -0.01473   -0.00678   -0.01232
 31 Pd    0.01195   -0.02235    0.03463
 32 Pd   -0.00742   -0.01283    0.00964
 33 Pd    0.01436   -0.01238   -0.02777
 34 Pd   -0.02549   -0.02113   -0.01957
 35 Pd   -0.00149   -0.00281    0.00162
 36 Pd    0.01270   -0.01290   -0.02325
 37 Pd   -0.01992    0.01229    0.03962

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.352586   -0.010911   10.173101    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.163597    2.171675   10.022880    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.575267    4.019661   10.770292    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798214    1.842333   10.929088    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.260019    3.676947   11.544967    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447707    1.452548   11.622772    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960918    3.317530   12.564264    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.144094    1.103810   12.574677    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685175    2.938771   13.352127    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883277    0.735726   13.381414    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384245    2.602419   14.163978    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.597182    0.365986   14.137275    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078900    2.196037   15.016808    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299754   -0.026681   15.030314    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766313    1.842826   15.810396    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576128    4.036437   15.773163    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.507528    1.460475   16.634400    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323921    3.665637   16.578030    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232161    1.108067   17.523717    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997352    3.293349   17.500981    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890605    0.722229   18.244900    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.650840    2.943196   18.252704    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.562999    0.372927   19.165974    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.356993    2.606891   19.113983    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860480    4.402761   10.129405    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679643    6.584189   10.108789    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.344620    6.271924   10.852930    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.031310    5.837881   11.661948    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.756615    5.484824   12.565505    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479218    5.121017   13.330055    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189900    4.762218   14.162354    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661710    6.594620   14.987809    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.858486    4.386230   15.001854    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381206    6.202544   15.796197    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.139646    5.865175   16.676727    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.791881    5.482431   17.427454    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.453108    5.138595   18.211465    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.118031    4.727852   18.951014    ( 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 00:19:51  -109.419927  -3.09
iter:   2 00:20:42  -109.821219  -3.43  -2.95
iter:   3 00:21:31  -109.397707  -3.78  -2.40
iter:   4 00:22:17  -109.394686  -4.65  -3.33
iter:   5 00:23:03  -109.394315c -5.17  -3.50
iter:   6 00:23:42  -109.393871c -5.22  -3.59
iter:   7 00:24:24  -109.393869c -5.46  -3.74
iter:   8 00:25:08  -109.394322c -5.77  -3.88
iter:   9 00:25:48  -109.393791c -6.01  -3.90
iter:  10 00:26:32  -109.393863c -6.13  -3.87
iter:  11 00:27:22  -109.393860c -6.40  -4.18c
iter:  12 00:28:04  -109.393786c -6.69  -4.25c
iter:  13 00:28:52  -109.393747c -6.82  -4.35c
iter:  14 00:29:37  -109.393700c -7.01  -4.53c
iter:  15 00:30:07  -109.393639c -7.25  -4.66c
iter:  16 00:30:46  -109.393727c -7.61c -4.60c

Converged after 16 iterations.

Dipole moment: (-1.377227, 0.443970, -0.070303) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -193.290391
Potential:      +30.652530
External:        +0.000000
XC:             +56.943649
Entropy (-ST):   -2.086662
Local:           -2.656184
--------------------------
Free energy:   -110.437058
Extrapolated:  -109.393727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.57529    1.42937
  0   283     -0.55256    1.33239
  0   284     -0.52688    1.21373
  0   285     -0.48810    1.02319

  1   282     -0.55243    1.33178
  1   283     -0.51911    1.17638
  1   284     -0.50342    1.09948
  1   285     -0.46818    0.92374


Fermi level: -0.48346

No gap

Forces in eV/Ang:
  0 Pd   -0.00803   -0.00268   -0.01166
  1 Au   -0.00664   -0.00436    0.00578
  2 Au   -0.00091   -0.00053    0.00627
  3 Pd    0.01342   -0.00291    0.00888
  4 Au    0.01843    0.00231   -0.02013
  5 Pd    0.00833   -0.00186    0.00141
  6 Pd   -0.00946   -0.00056    0.01045
  7 Au    0.00871   -0.01208    0.01036
  8 Pd   -0.01154    0.02153   -0.00327
  9 Pd   -0.00090    0.00445    0.02570
 10 Pd    0.00572    0.00829   -0.01656
 11 Au   -0.00775    0.01372   -0.00582
 12 Pd   -0.00046   -0.01030    0.00824
 13 Pd    0.00398   -0.00059    0.01689
 14 Pd    0.00783    0.00310    0.00277
 15 Pd    0.00133    0.00541   -0.02661
 16 Au    0.00628    0.00703   -0.01295
 17 Pd    0.00010    0.00393    0.01123
 18 Pd   -0.00872   -0.00230    0.01487
 19 Pd   -0.00676    0.01211   -0.00826
 20 Pd    0.00038    0.00230   -0.00393
 21 Pd   -0.00703    0.00545   -0.01185
 22 Au   -0.00153   -0.00910   -0.01601
 23 Au   -0.00865   -0.00203    0.00651
 24 Pd   -0.00602   -0.00072    0.00838
 25 Pd    0.00665   -0.00353    0.03010
 26 Pd    0.02211   -0.00702    0.00613
 27 Pd    0.00607    0.00219    0.01654
 28 Pd   -0.00564   -0.00270    0.02426
 29 Pd    0.00357    0.00718   -0.01619
 30 Pd   -0.00492   -0.00352   -0.01593
 31 Pd    0.00710   -0.01025    0.00648
 32 Pd   -0.00276   -0.00344   -0.00438
 33 Pd    0.00146   -0.00031   -0.02273
 34 Pd   -0.02082   -0.01733   -0.00440
 35 Pd   -0.00526    0.00105    0.00053
 36 Pd    0.00236    0.00155   -0.01860
 37 Pd   -0.00732    0.00033    0.01888

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.463    23.463   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     86.049    86.049   1.5% ||
Hamiltonian:                                18.904     0.105   0.0% |
 Atomic:                                     4.359     2.904   0.0% |
  XC Correction:                             1.456     1.456   0.0% |
 Calculate atomic Hamiltonians:              7.668     7.668   0.1% |
 Communicate:                                0.614     0.614   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.067     0.067   0.0% |
 XC 3D grid:                                 6.090     6.090   0.1% |
LCAO initialization:                        55.842     0.792   0.0% |
 LCAO eigensolver:                           4.249     0.002   0.0% |
  Calculate projections:                     0.014     0.014   0.0% |
  DenseAtomicCorrection:                     0.014     0.014   0.0% |
  Distribute overlap matrix:                 0.253     0.253   0.0% |
  Orbital Layouts:                           0.166     0.166   0.0% |
  Potential matrix:                          3.770     3.770   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              48.153    48.153   0.8% |
 Set positions (LCAO WFS):                   2.648     0.482   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.371     1.371   0.0% |
  ST tci:                                    0.611     0.611   0.0% |
  mktci:                                     0.182     0.182   0.0% |
PWDescriptor:                                0.983     0.983   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                5678.769   180.276   3.1% ||
 Davidson:                                4760.132   874.538  14.8% |-----|
  Apply H:                                 516.387   505.149   8.6% |--|
   HMM T:                                   11.238    11.238   0.2% |
  Subspace diag:                           853.784     0.038   0.0% |
   calc_h_matrix:                          650.987   135.411   2.3% ||
    Apply H:                               515.577   504.065   8.5% |--|
     HMM T:                                 11.512    11.512   0.2% |
   diagonalize:                             16.386    16.386   0.3% |
   rotate_psi:                             186.373   186.373   3.2% ||
  calc. matrices:                         1851.286   813.688  13.8% |-----|
   Apply H:                               1037.598  1014.856  17.2% |------|
    HMM T:                                  22.742    22.742   0.4% |
  diagonalize:                             316.809   316.809   5.4% |-|
  rotate_psi:                              347.329   347.329   5.9% |-|
 Density:                                  447.866     0.007   0.0% |
  Atomic density matrices:                   1.148     1.148   0.0% |
  Mix:                                     171.255   171.255   2.9% ||
  Multipole moments:                         0.092     0.092   0.0% |
  Pseudo density:                          275.365   275.360   4.7% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              273.366     1.790   0.0% |
  Atomic:                                   45.715    24.691   0.4% |
   XC Correction:                           21.024    21.024   0.4% |
  Calculate atomic Hamiltonians:           125.988   125.988   2.1% ||
  Communicate:                               0.556     0.556   0.0% |
  Poisson:                                   1.002     1.002   0.0% |
  XC 3D grid:                               98.316    98.316   1.7% ||
 Orthonormalize:                            17.129     0.003   0.0% |
  calc_s_matrix:                             2.855     2.855   0.0% |
  inverse-cholesky:                          0.278     0.278   0.0% |
  projections:                               9.699     9.699   0.2% |
  rotate_psi_s:                              4.294     4.294   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      39.407    39.407   0.7% |
-------------------------------------------------------------------
Total:                                              5903.455 100.0%

Memory usage: 907.64 MiB
Date: Sat Mar 25 00:31:04 2023
