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

User:   lacmarco@node045.cluster
Date:   Mon Mar 27 02:22:18 2023
Arch:   x86_64
Pid:    84496
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: 172.08 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                   
                   PPd                         
              Pd             Pd    Pd          
              Au      Pd     Pd                
        Au             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   PPd    Pd                   
              Au    Pd       Au    Au          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Au                                  
                          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 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 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 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 Pd     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 Au     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 Pd     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 Au     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    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 02:23:40  -142.051664
iter:   2 02:24:12  -136.507192  -1.26  -1.20
iter:   3 02:24:41  -138.478168  -1.58  -1.25
iter:   4 02:25:11  -128.607086  -1.49  -1.24
iter:   5 02:25:42  -121.228917  -0.71  -1.31
iter:   6 02:26:14  -117.225251  -1.27  -1.58
iter:   7 02:26:43  -112.449977  -1.98  -1.78
iter:   8 02:27:14  -110.272266  -1.97  -1.83
iter:   9 02:27:45  -110.541524  -2.27  -1.94
iter:  10 02:28:16  -109.716614  -2.37  -2.02
iter:  11 02:28:46  -109.692347  -3.08  -2.14
iter:  12 02:29:17  -109.483641c -2.93  -2.15
iter:  13 02:29:47  -109.410609c -3.33  -2.21
iter:  14 02:30:19  -109.274825c -3.19  -2.29
iter:  15 02:30:49  -109.207778c -3.29  -2.41
iter:  16 02:31:21  -109.200258c -3.50  -2.69
iter:  17 02:31:51  -109.206759c -3.81  -2.72
iter:  18 02:32:22  -109.162569c -4.13  -2.80
iter:  19 02:32:52  -109.160466c -4.54  -3.06
iter:  20 02:33:23  -109.162469c -4.49  -3.16
iter:  21 02:33:53  -109.161325c -5.07  -3.25
iter:  22 02:34:25  -109.161566c -5.40  -3.34
iter:  23 02:34:55  -109.157233c -4.89  -3.38
iter:  24 02:35:26  -109.159600c -5.67  -3.47
iter:  25 02:35:57  -109.157454c -5.83  -3.57
iter:  26 02:36:27  -109.157757c -6.23  -3.79
iter:  27 02:36:58  -109.157591c -6.10  -3.86
iter:  28 02:37:29  -109.157785c -6.23  -4.06c
iter:  29 02:37:59  -109.157412c -6.83  -4.16c
iter:  30 02:38:31  -109.158077c -6.88  -4.23c
iter:  31 02:39:01  -109.157365c -6.90  -4.20c
iter:  32 02:39:32  -109.157470c -7.01  -4.40c
iter:  33 02:40:02  -109.157434c -7.50c -4.61c

Converged after 33 iterations.

Dipole moment: (-1.949209, -0.512616, 0.076973) |e|*Ang

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

Kinetic:       -185.409452
Potential:      +24.449416
External:        +0.000000
XC:             +55.533246
Entropy (-ST):   -2.097443
Local:           -2.681922
--------------------------
Free energy:   -110.206156
Extrapolated:  -109.157434

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53753    1.50729
  0   283     -0.50253    1.36623
  0   284     -0.47893    1.25993
  0   285     -0.44476    1.09490

  1   282     -0.47984    1.26418
  1   283     -0.46157    1.17736
  1   284     -0.43870    1.06483
  1   285     -0.41400    0.94148


Fermi level: -0.42572

No gap

Forces in eV/Ang:
  0 Pd    0.19895    0.09671    0.38519
  1 Au   -0.03127   -0.10750   -0.23856
  2 Pd    0.10761    0.14317   -0.19332
  3 Au    0.26041   -0.20722   -0.56646
  4 Au   -0.29111   -0.03173   -0.49187
  5 Pd   -0.00327   -0.07183   -0.31226
  6 Pd   -0.20090   -0.07355    0.29147
  7 Pd   -0.08406    0.08745    0.09617
  8 Au    0.17899   -0.13026    0.30047
  9 Pd   -0.04534   -0.09624    0.28179
 10 Pd    0.10847   -0.05232    0.36008
 11 Pd   -0.01445   -0.06264    0.24629
 12 Pd   -0.03130    0.01744   -0.07597
 13 Pd   -0.06803    0.15399    0.31929
 14 Pd   -0.04766    0.06107   -0.06933
 15 Pd    0.03588    0.02655    0.11723
 16 Pd    0.17577    0.06035   -0.11291
 17 Pd    0.08417   -0.06935    0.05037
 18 Pd   -0.05776    0.05958    0.16093
 19 Pd   -0.03092    0.11855    0.16019
 20 Au   -0.34926    0.09726    0.35383
 21 Pd    0.03875    0.16618   -0.13687
 22 Au    0.25972    0.03170    0.31579
 23 Pd   -0.00141    0.11229   -0.43697
 24 Pd    0.03316    0.06342   -0.07775
 25 Pd    0.03789   -0.21598   -0.00540
 26 Pd   -0.16299    0.04705   -0.02863
 27 Au   -0.27655    0.08685   -0.52542
 28 Au    0.15770    0.20670   -0.01819
 29 Pd    0.17137    0.18832    0.17150
 30 Pd   -0.00874   -0.01028    0.31925
 31 Pd   -0.05573    0.03382    0.00044
 32 Pd   -0.16031    0.02484    0.25405
 33 Pd    0.07053   -0.20276   -0.33715
 34 Pd    0.22711   -0.02398    0.13323
 35 Pd   -0.03140   -0.15005   -0.06874
 36 Pd    0.01895   -0.22226   -0.06453
 37 Pd   -0.21304   -0.15850   -0.57475

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299544    0.009671   10.107533    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.071354    2.187462   10.045158    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598161    4.044373   10.868908    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.818609    1.811121   10.831593    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.250538    3.660514   11.658278    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484489    1.458291   11.676238    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951808    3.289963   12.555837    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168659    1.107851   12.536306    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.707883    2.917923   13.375961    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890617    0.723114   13.374094    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393079    2.559349   14.201148    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585955    0.360105   14.189770    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071351    2.199956   14.976768    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272846    0.015399   15.016294    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787801    1.837950   15.796657    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590988    4.032711   15.815314    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502393    1.471510   16.611525    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288066    3.656752   16.627853    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171289    1.105064   17.458134    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968806    3.309173   17.458060    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.860225    0.742464   18.296649    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693859    2.947567   18.247579    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.613372    0.369539   19.112071    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382092    2.575810   19.036794    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872630    4.402766   10.061239    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667935    6.573038   10.068474    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365934    6.232973   10.885376    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.046827    5.870584   11.654922    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.782501    5.516200   12.524870    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.501953    5.147993   13.363065    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176191    4.761765   14.197065    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658573    6.598018   14.984409    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853284    4.398908   15.009771    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389285    6.207991   15.769876    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097192    5.859500   16.636139    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.763590    5.480525   17.435167    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486712    5.106936   18.254813    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.155761    4.746943   19.023017    ( 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 02:40:49  -119.324563  -1.47
iter:   2 02:41:21  -159.538600  -1.00  -1.71
iter:   3 02:41:52  -114.746761  -1.68  -1.37
iter:   4 02:42:23  -109.990690  -2.14  -1.93
iter:   5 02:42:54  -109.534196  -2.73  -2.35
iter:   6 02:43:26  -109.473771  -3.26  -2.54
iter:   7 02:43:57  -109.448431c -3.74  -2.65
iter:   8 02:44:28  -109.487611c -3.62  -2.76
iter:   9 02:45:00  -109.415521c -3.98  -2.69
iter:  10 02:45:31  -109.420581c -4.55  -3.02
iter:  11 02:46:02  -109.412166c -4.88  -3.03
iter:  12 02:46:34  -109.410645c -4.61  -3.16
iter:  13 02:47:04  -109.410912c -4.89  -3.33
iter:  14 02:47:37  -109.414688c -5.11  -3.39
iter:  15 02:48:08  -109.410155c -5.38  -3.41
iter:  16 02:48:38  -109.411620c -5.26  -3.48
iter:  17 02:49:09  -109.409382c -5.74  -3.71
iter:  18 02:49:41  -109.409916c -5.94  -3.77
iter:  19 02:50:13  -109.409733c -6.19  -3.90
iter:  20 02:50:44  -109.409860c -6.18  -4.02c
iter:  21 02:51:15  -109.409404c -6.37  -4.08c
iter:  22 02:51:47  -109.409581c -6.93  -4.22c
iter:  23 02:52:18  -109.409321c -7.02  -4.31c
iter:  24 02:52:49  -109.409630c -7.37  -4.36c
iter:  25 02:53:20  -109.409470c -6.82  -4.38c
iter:  26 02:53:52  -109.409501c -7.32  -4.58c
iter:  27 02:54:24  -109.409564c -7.43c -4.67c

Converged after 27 iterations.

Dipole moment: (-3.179617, -1.528904, 0.199770) |e|*Ang

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

Kinetic:       -192.474088
Potential:      +30.369563
External:        +0.000000
XC:             +56.428431
Entropy (-ST):   -2.088549
Local:           -2.689195
--------------------------
Free energy:   -110.453839
Extrapolated:  -109.409564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55646    1.52136
  0   283     -0.51537    1.35637
  0   284     -0.49396    1.25962
  0   285     -0.46368    1.11381

  1   282     -0.49655    1.27167
  1   283     -0.47441    1.16638
  1   284     -0.45103    1.05099
  1   285     -0.42647    0.92835


Fermi level: -0.44082

No gap

Forces in eV/Ang:
  0 Pd    0.19471    0.08704    0.13476
  1 Au    0.12395   -0.03966   -0.05001
  2 Pd   -0.06473    0.01001   -0.02262
  3 Au    0.05124    0.00357   -0.19714
  4 Au   -0.08963   -0.02988   -0.18704
  5 Pd   -0.09204    0.05811   -0.11899
  6 Pd    0.00528    0.04136   -0.00796
  7 Pd   -0.07527    0.08283    0.07772
  8 Au    0.03980    0.02126   -0.13264
  9 Pd    0.05209    0.10312   -0.02172
 10 Pd    0.06474    0.04479    0.00724
 11 Pd    0.10988   -0.03545    0.00834
 12 Pd    0.00198   -0.02512    0.07624
 13 Pd   -0.01537   -0.07517    0.01536
 14 Pd   -0.07247   -0.02724    0.18220
 15 Pd    0.00854    0.04189    0.03182
 16 Pd   -0.05762   -0.05830    0.07438
 17 Pd    0.09114   -0.02063   -0.07822
 18 Pd    0.03786    0.02976    0.14479
 19 Pd    0.02029   -0.03351    0.12809
 20 Au    0.01762   -0.00240    0.17899
 21 Pd   -0.03830   -0.06191   -0.07272
 22 Au    0.01483    0.04359   -0.00547
 23 Pd   -0.02677    0.02847   -0.21940
 24 Pd    0.01735   -0.07951    0.06874
 25 Pd    0.05820   -0.01833   -0.01166
 26 Pd   -0.14973    0.08557    0.00196
 27 Au   -0.13576   -0.13059   -0.01903
 28 Au   -0.13944   -0.10781    0.06935
 29 Pd    0.07880   -0.07439    0.00154
 30 Pd    0.05215   -0.01595   -0.06677
 31 Pd   -0.03761    0.03421    0.14596
 32 Pd   -0.01415    0.02312    0.00253
 33 Pd    0.00639    0.07165    0.15545
 34 Pd    0.07046    0.09712    0.13357
 35 Pd    0.02720   -0.02900    0.00162
 36 Pd   -0.00688    0.06595   -0.10168
 37 Pd   -0.12972   -0.10713   -0.30609

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327698    0.022448   10.133091    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.085403    2.180083   10.033328    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593064    4.049082   10.861461    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.831123    1.806464   10.794131    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.232682    3.656164   11.623853    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473408    1.463475   11.654354    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947510    3.293102   12.562036    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157599    1.119897   12.547955    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.717031    2.917268   13.367479    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895732    0.733078   13.378412    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403479    2.563418   14.210848    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598733    0.354331   14.196809    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070820    2.197381   14.984017    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269340    0.010192   15.025963    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777969    1.836192   15.816734    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592889    4.038369   15.821993    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499818    1.466023   16.617645    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301025    3.652585   16.619739    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.174397    1.110083   17.479389    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970473    3.308076   17.477302    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.853762    0.744563   18.326725    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690232    2.944245   18.235529    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.621517    0.375528   19.119165    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378857    2.581969   18.999849    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875517    4.394819   10.067548    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675822    6.565549   10.066949    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.344038    6.244356   10.884907    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.023814    5.857104   11.639756    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.769702    5.508384   12.532713    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515577    5.143722   13.367457    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.182210    4.759606   14.196917    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652711    6.602938   15.001866    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.847659    4.402281   15.016306    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391780    6.211581   15.780185    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.111186    5.870521   16.655373    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766070    5.473378   17.433675    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486354    5.109366   18.241076    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.135029    4.730249   18.972328    ( 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 02:55:10  -114.361365  -1.89
iter:   2 02:55:42  -141.208909  -1.24  -1.86
iter:   3 02:56:14  -113.029131  -1.89  -1.49
iter:   4 02:56:46  -109.959582  -2.41  -2.04
iter:   5 02:57:17  -109.611689  -3.02  -2.49
iter:   6 02:57:48  -109.545340  -3.52  -2.69
iter:   7 02:58:20  -109.529916c -3.87  -2.83
iter:   8 02:58:51  -109.508258c -4.46  -2.88
iter:   9 02:59:22  -109.509178c -4.37  -3.02
iter:  10 02:59:53  -109.502203c -4.39  -3.10
iter:  11 03:00:25  -109.501716c -5.14  -3.28
iter:  12 03:00:57  -109.499997c -4.76  -3.35
iter:  13 03:01:27  -109.501719c -5.41  -3.36
iter:  14 03:01:59  -109.498260c -5.49  -3.55
iter:  15 03:02:31  -109.498789c -5.93  -3.58
iter:  16 03:03:02  -109.498479c -5.65  -3.65
iter:  17 03:03:33  -109.498677c -5.88  -3.93
iter:  18 03:04:04  -109.498786c -6.41  -4.16c
iter:  19 03:04:36  -109.498543c -6.77  -4.22c
iter:  20 03:05:07  -109.498987c -6.81  -4.23c
iter:  21 03:05:38  -109.498685c -6.95  -4.25c
iter:  22 03:06:10  -109.498705c -7.07  -4.44c
iter:  23 03:06:41  -109.498657c -7.46c -4.53c

Converged after 23 iterations.

Dipole moment: (-3.112610, -1.450839, 0.193488) |e|*Ang

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

Kinetic:       -193.146551
Potential:      +30.787934
External:        +0.000000
XC:             +56.575014
Entropy (-ST):   -2.072882
Local:           -2.678614
--------------------------
Free energy:   -110.535099
Extrapolated:  -109.498657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56265    1.50891
  0   283     -0.52469    1.35525
  0   284     -0.50348    1.25932
  0   285     -0.47446    1.11972

  1   282     -0.50607    1.27136
  1   283     -0.48191    1.15626
  1   284     -0.45766    1.03626
  1   285     -0.43518    0.92406


Fermi level: -0.45040

No gap

Forces in eV/Ang:
  0 Pd    0.12500    0.03605    0.07378
  1 Au    0.12670    0.00353    0.03418
  2 Pd   -0.08720    0.00623    0.00207
  3 Au   -0.02462    0.02910   -0.08730
  4 Au    0.00716   -0.04700   -0.10232
  5 Pd   -0.03637   -0.00600   -0.01955
  6 Pd    0.00139   -0.02720   -0.07198
  7 Pd   -0.02342   -0.00210    0.05257
  8 Au   -0.00447   -0.01894   -0.03439
  9 Pd    0.00102    0.03285   -0.01682
 10 Pd   -0.01651    0.02199   -0.06031
 11 Pd    0.03014    0.04482   -0.03000
 12 Pd    0.04085   -0.04208    0.06836
 13 Pd    0.01236   -0.04439   -0.01646
 14 Pd   -0.00724   -0.01233    0.02943
 15 Pd   -0.00125   -0.02830   -0.07874
 16 Pd   -0.04812   -0.03718   -0.01909
 17 Pd    0.02486   -0.00371   -0.20396
 18 Pd    0.05227    0.00036    0.07921
 19 Pd    0.03753   -0.05004    0.05270
 20 Au    0.04903   -0.01525    0.13974
 21 Pd   -0.03393   -0.05487    0.00383
 22 Au   -0.03939    0.03836   -0.00996
 23 Pd   -0.05210    0.00252   -0.06020
 24 Pd   -0.00215   -0.03831    0.05445
 25 Pd    0.00244    0.04165    0.06372
 26 Pd   -0.06621    0.04628    0.03099
 27 Au   -0.06162   -0.04468    0.02065
 28 Au   -0.04188    0.03300    0.04796
 29 Pd   -0.01796   -0.01736   -0.01262
 30 Pd    0.02547   -0.00288   -0.06782
 31 Pd    0.01257    0.00983    0.05254
 32 Pd    0.03602   -0.05362   -0.00138
 33 Pd    0.01513    0.05994    0.11209
 34 Pd    0.03766    0.07400    0.01960
 35 Pd    0.02208    0.00727    0.04297
 36 Pd   -0.03940    0.08798   -0.06038
 37 Pd   -0.06264   -0.03374   -0.05974

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.358550    0.033380   10.157987    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.108747    2.176746   10.031383    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579683    4.053588   10.856637    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.835062    1.806451   10.760799    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.223950    3.647148   11.590259    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464314    1.463147   11.639963    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943462    3.288863   12.557197    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149323    1.124629   12.561050    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.721815    2.912280   13.363903    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896839    0.739843   13.381276    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405794    2.567304   14.209886    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607151    0.358465   14.198001    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076447    2.190387   14.995651    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269144    0.003995   15.031108    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773081    1.834639   15.826544    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593816    4.036204   15.813747    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494193    1.459485   16.615014    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310120    3.649704   16.586721    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182533    1.112578   17.500517    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976289    3.301794   17.493730    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.854172    0.744299   18.362677    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684464    2.937214   18.230345    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.621813    0.383736   19.124443    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369851    2.585916   18.972700    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876577    4.387379   10.076734    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679223    6.566437   10.076136    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.324667    6.255695   10.889085    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.003150    5.847290   11.630540    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.761555    5.513967   12.542250    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.519594    5.142451   13.369391    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.187871    4.758337   14.191120    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.651983    6.606478   15.015396    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.849079    4.395500   15.021828    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395899    6.218942   15.795690    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.124634    5.884957   16.666347    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.769772    5.470071   17.438783    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480490    5.120369   18.226588    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.115846    4.717546   18.938934    ( 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 03:07:28  -110.335241  -2.11
iter:   2 03:08:00  -116.777722  -2.05  -2.25
iter:   3 03:08:31  -110.033788  -2.54  -1.82
iter:   4 03:09:03  -109.584709  -3.15  -2.42
iter:   5 03:09:34  -109.564693  -3.66  -2.87
iter:   6 03:10:05  -109.552405c -4.13  -2.97
iter:   7 03:10:37  -109.548530c -4.33  -3.11
iter:   8 03:11:09  -109.546929c -4.67  -3.24
iter:   9 03:11:39  -109.546740c -5.11  -3.36
iter:  10 03:12:11  -109.545060c -5.02  -3.49
iter:  11 03:12:43  -109.547328c -5.36  -3.46
iter:  12 03:13:14  -109.545090c -5.64  -3.64
iter:  13 03:13:46  -109.545041c -5.95  -3.75
iter:  14 03:14:17  -109.544923c -6.07  -3.88
iter:  15 03:14:48  -109.544987c -6.08  -3.98
iter:  16 03:15:20  -109.544957c -6.43  -4.17c
iter:  17 03:15:51  -109.544873c -6.60  -4.24c
iter:  18 03:16:23  -109.545202c -6.85  -4.32c
iter:  19 03:16:54  -109.544869c -7.15  -4.27c
iter:  20 03:17:25  -109.544987c -7.29  -4.43c
iter:  21 03:17:56  -109.544955c -7.35  -4.50c
iter:  22 03:18:29  -109.544943c -7.43c -4.63c

Converged after 22 iterations.

Dipole moment: (-2.774968, -1.298999, 0.175010) |e|*Ang

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

Kinetic:       -193.833624
Potential:      +31.337040
External:        +0.000000
XC:             +56.640322
Entropy (-ST):   -2.056170
Local:           -2.660596
--------------------------
Free energy:   -110.573028
Extrapolated:  -109.544943

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.56930    1.49743
  0   283     -0.53604    1.36234
  0   284     -0.51149    1.25134
  0   285     -0.48525    1.12499

  1   282     -0.51451    1.26539
  1   283     -0.48938    1.14526
  1   284     -0.46483    1.02353
  1   285     -0.44416    0.92032


Fermi level: -0.46013

No gap

Forces in eV/Ang:
  0 Pd    0.02792   -0.00534    0.00421
  1 Au    0.04608    0.02094    0.01477
  2 Pd   -0.03474   -0.00981    0.03071
  3 Au    0.02792    0.00312    0.00226
  4 Au   -0.00276   -0.02592   -0.03317
  5 Pd   -0.01155   -0.01848    0.00855
  6 Pd    0.01769   -0.01314   -0.01841
  7 Pd   -0.01131   -0.00345    0.04237
  8 Au   -0.06233    0.00885   -0.06148
  9 Pd   -0.00580    0.01214    0.00591
 10 Pd   -0.00694   -0.00816   -0.11647
 11 Pd   -0.02539    0.00538   -0.02232
 12 Pd    0.02527   -0.02696    0.00034
 13 Pd    0.01685   -0.00580   -0.00323
 14 Pd    0.01538   -0.04229   -0.00693
 15 Pd   -0.00041   -0.02022   -0.04066
 16 Pd    0.00835    0.00319   -0.04526
 17 Pd   -0.01553    0.00603   -0.07751
 18 Pd    0.03341    0.00715    0.03010
 19 Pd    0.00252   -0.01744    0.00974
 20 Au    0.01397    0.01219    0.06938
 21 Pd   -0.00728    0.00352    0.02966
 22 Au   -0.02412    0.00713    0.02206
 23 Pd   -0.03703    0.02020   -0.00767
 24 Pd   -0.00791    0.04631    0.01688
 25 Pd   -0.00597    0.03553    0.06123
 26 Pd    0.00348   -0.00822    0.02997
 27 Au    0.00006   -0.00299    0.03512
 28 Au   -0.01606    0.00369    0.04068
 29 Pd   -0.00923    0.01290   -0.02035
 30 Pd    0.01021    0.01435   -0.07634
 31 Pd    0.04043   -0.01459    0.04752
 32 Pd    0.02065   -0.04218   -0.00961
 33 Pd    0.00822    0.01995   -0.00114
 34 Pd    0.00999    0.00688   -0.02433
 35 Pd    0.00831    0.00715    0.04472
 36 Pd   -0.02668    0.00098   -0.02189
 37 Pd   -0.02701    0.00808    0.03098

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.371167    0.036182   10.166589    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.120451    2.177903   10.031291    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572372    4.053958   10.858560    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.841209    1.805932   10.749897    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.219595    3.641559   11.575150    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460053    1.460961   11.635571    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944101    3.286426   12.555125    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145055    1.126382   12.570378    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.715886    2.912083   13.355197    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896641    0.743384   13.383679    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406529    2.567229   14.196290    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606581    0.359304   14.196557    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080706    2.185334   14.998414    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270820    0.001953   15.033329    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773143    1.828829   15.829159    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594199    4.033718   15.807732    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494390    1.458290   16.608878    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311224    3.649388   16.569617    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188596    1.114586   17.510821    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977820    3.298498   17.500292    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.854638    0.746259   18.382233    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682168    2.936418   18.231793    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.620093    0.386870   19.129745    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362992    2.590134   18.962073    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876091    4.391409   10.081085    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679900    6.570039   10.085742    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.319011    6.257955   10.893685    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.996420    5.844012   11.630680    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.757135    5.515351   12.550048    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.520802    5.143967   13.367931    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190812    4.759742   14.180833    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656445    6.605788   15.025758    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851149    4.389052   15.022856    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398164    6.222789   15.798641    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.130347    5.889578   16.667347    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.771716    5.469356   17.445294    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475894    5.122305   18.219546    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.106240    4.714257   18.930565    ( 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 03:19:15  -109.652205  -2.75
iter:   2 03:19:46  -110.959908  -2.87  -2.67
iter:   3 03:20:18  -109.586840  -3.26  -2.17
iter:   4 03:20:49  -109.561509  -4.09  -3.00
iter:   5 03:21:21  -109.560242c -4.72  -3.26
iter:   6 03:21:51  -109.559209c -4.89  -3.35
iter:   7 03:22:24  -109.559246c -5.04  -3.48
iter:   8 03:22:55  -109.559046c -5.42  -3.66
iter:   9 03:23:26  -109.561735c -5.50  -3.78
iter:  10 03:23:57  -109.558617c -5.76  -3.62
iter:  11 03:24:29  -109.558948c -6.04  -3.92
iter:  12 03:25:01  -109.559022c -6.39  -4.06c
iter:  13 03:25:33  -109.558766c -6.45  -4.14c
iter:  14 03:26:04  -109.558652c -6.64  -4.34c
iter:  15 03:26:36  -109.558600c -6.85  -4.45c
iter:  16 03:27:08  -109.558909c -7.07  -4.57c
iter:  17 03:27:39  -109.558619c -7.40  -4.50c
iter:  18 03:28:10  -109.558697c -7.73c -4.76c

Converged after 18 iterations.

Dipole moment: (-2.720086, -1.157307, 0.156109) |e|*Ang

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

Kinetic:       -193.630019
Potential:      +31.108855
External:        +0.000000
XC:             +56.644974
Entropy (-ST):   -2.049569
Local:           -2.657723
--------------------------
Free energy:   -110.583481
Extrapolated:  -109.558697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.57194    1.49480
  0   283     -0.54057    1.36750
  0   284     -0.51476    1.25102
  0   285     -0.48846    1.12438

  1   282     -0.51716    1.26224
  1   283     -0.49245    1.14395
  1   284     -0.46680    1.01671
  1   285     -0.44649    0.91537


Fermi level: -0.46346

No gap

Forces in eV/Ang:
  0 Pd   -0.00421    0.00005    0.00271
  1 Au    0.01797    0.01600    0.01572
  2 Pd   -0.01303    0.00663    0.02041
  3 Au    0.00770   -0.00401    0.00808
  4 Au    0.00842   -0.01301   -0.02074
  5 Pd    0.01185   -0.03022    0.00733
  6 Pd   -0.00432   -0.01506   -0.02188
  7 Pd    0.01352   -0.01475   -0.00260
  8 Au   -0.02641    0.00085   -0.01278
  9 Pd   -0.02030   -0.01339    0.00787
 10 Pd   -0.02718   -0.00203   -0.07231
 11 Pd   -0.01774    0.01902   -0.01637
 12 Pd    0.00087   -0.00821    0.00519
 13 Pd    0.01703    0.00934    0.01796
 14 Pd    0.02454   -0.01644    0.00788
 15 Pd   -0.00527   -0.03142   -0.02948
 16 Pd    0.02146    0.01767   -0.02709
 17 Pd   -0.00837    0.00476   -0.03252
 18 Pd    0.00701    0.01093    0.00559
 19 Pd   -0.01036    0.00461   -0.00926
 20 Au    0.00977    0.01708    0.03093
 21 Pd   -0.00218    0.00596    0.00589
 22 Au   -0.00829   -0.00429   -0.00561
 23 Pd   -0.02410    0.01114   -0.01279
 24 Pd   -0.00350    0.04129    0.01165
 25 Pd    0.00213    0.03353    0.06028
 26 Pd    0.01168   -0.02189    0.01469
 27 Au    0.02187    0.01188    0.01431
 28 Au    0.00305    0.01977    0.02892
 29 Pd   -0.01645    0.00165   -0.01248
 30 Pd    0.00551    0.00127   -0.03538
 31 Pd    0.01981   -0.01926    0.04349
 32 Pd    0.00701   -0.02158    0.02371
 33 Pd    0.01568    0.00044   -0.00541
 34 Pd   -0.01100   -0.01702   -0.02120
 35 Pd   -0.00325   -0.00227    0.02203
 36 Pd   -0.01086   -0.01237   -0.02236
 37 Pd   -0.01065    0.01300    0.01389

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.380218    0.039114   10.174354    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.131550    2.180505   10.033154    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565427    4.055888   10.862202    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.846316    1.804777   10.741627    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.217382    3.635837   11.560116    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458783    1.455071   11.632441    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943116    3.282650   12.550280    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144185    1.125731   12.575791    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.709556    2.911793   13.348078    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893458    0.743864   13.386489    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402931    2.567456   14.178018    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604773    0.362954   14.193502    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083134    2.180944   15.001986    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274325    0.001769   15.038375    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776438    1.823106   15.833921    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593627    4.027324   15.799692    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497544    1.459951   16.601719    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311809    3.649607   16.553269    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193365    1.117907   17.519370    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977246    3.297241   17.504082    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.856323    0.750203   18.400954    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680057    2.936252   18.232281    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.618342    0.388526   19.131819    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354824    2.594627   18.950683    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875531    4.399275   10.086239    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681377    6.577170   10.101161    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.315632    6.256746   10.898589    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.994247    5.842902   11.631764    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.754106    5.519185   12.559860    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.519626    5.144414   13.365460    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.193940    4.760336   14.169462    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661446    6.602699   15.040243    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853084    4.382137   15.028228    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.402372    6.225485   15.801090    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.132819    5.890512   16.666195    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772475    5.467960   17.452348    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471483    5.122112   18.210468    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.097320    4.713026   18.923479    ( 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 03:28:58  -109.785990  -2.68
iter:   2 03:29:30  -113.033674  -2.47  -2.49
iter:   3 03:30:01  -109.697345  -2.93  -1.97
iter:   4 03:30:33  -109.577157  -3.72  -2.72
iter:   5 03:31:05  -109.567678c -4.29  -3.20
iter:   6 03:31:36  -109.568490c -4.91  -3.28
iter:   7 03:32:08  -109.566734c -4.95  -3.45
iter:   8 03:32:39  -109.566335c -5.37  -3.65
iter:   9 03:33:12  -109.567452c -5.64  -3.70
iter:  10 03:33:43  -109.566604c -5.76  -3.77
iter:  11 03:34:14  -109.566393c -5.99  -3.97
iter:  12 03:34:46  -109.566623c -6.12  -4.06c
iter:  13 03:35:17  -109.566249c -6.50  -4.11c
iter:  14 03:35:49  -109.566387c -6.73  -4.33c
iter:  15 03:36:20  -109.566104c -6.81  -4.37c
iter:  16 03:36:51  -109.566259c -7.14  -4.48c
iter:  17 03:37:22  -109.566195c -7.41c -4.54c

Converged after 17 iterations.

Dipole moment: (-2.813957, -1.181694, 0.156502) |e|*Ang

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

Kinetic:       -193.147668
Potential:      +30.674386
External:        +0.000000
XC:             +56.575630
Entropy (-ST):   -2.044573
Local:           -2.646256
--------------------------
Free energy:   -110.588481
Extrapolated:  -109.566195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.57375    1.49370
  0   283     -0.54427    1.37441
  0   284     -0.51697    1.25152
  0   285     -0.49042    1.12366

  1   282     -0.51820    1.25725
  1   283     -0.49494    1.14582
  1   284     -0.46705    1.00742
  1   285     -0.44781    0.91147


Fermi level: -0.46557

No gap

Forces in eV/Ang:
  0 Pd   -0.02613    0.00642   -0.02459
  1 Au   -0.01367    0.00470   -0.00551
  2 Pd    0.01512    0.00239    0.00877
  3 Au    0.00944   -0.00291    0.01952
  4 Au    0.00551    0.00444   -0.00512
  5 Pd    0.01053   -0.00743    0.00216
  6 Pd   -0.00282    0.00174    0.01351
  7 Pd    0.01689   -0.00120   -0.02144
  8 Au   -0.01896   -0.01078    0.01021
  9 Pd   -0.00032   -0.00989    0.03233
 10 Pd   -0.00294   -0.00074   -0.00594
 11 Pd   -0.00419   -0.00250    0.00006
 12 Pd   -0.01578    0.00735   -0.01546
 13 Pd    0.00295    0.02063    0.01248
 14 Pd    0.00325   -0.00288   -0.00632
 15 Pd    0.00182   -0.00909   -0.00125
 16 Pd    0.02361    0.00972   -0.00839
 17 Pd   -0.00709    0.00162    0.01430
 18 Pd   -0.01325   -0.00023   -0.01055
 19 Pd   -0.01489    0.01185   -0.01629
 20 Au   -0.01122    0.01234   -0.00526
 21 Pd   -0.00091    0.00945   -0.00745
 22 Au    0.01033   -0.00745   -0.02281
 23 Pd    0.00220   -0.00075    0.00315
 24 Pd    0.01116    0.01977   -0.00091
 25 Pd    0.00183    0.01077    0.01774
 26 Pd    0.02921   -0.01924   -0.00229
 27 Au    0.01869    0.01131    0.01088
 28 Au    0.00226   -0.00534    0.03147
 29 Pd    0.00021    0.00218    0.00948
 30 Pd   -0.00840   -0.00610    0.00435
 31 Pd    0.00277   -0.00857    0.01125
 32 Pd   -0.01362   -0.00124    0.00649
 33 Pd    0.00949   -0.02194   -0.03431
 34 Pd   -0.02196   -0.02064   -0.01667
 35 Pd   -0.01227    0.00549    0.00192
 36 Pd    0.00451   -0.01415   -0.01458
 37 Pd    0.00552    0.01364    0.00716

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    12.357    12.356   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     60.427    60.427   1.3% ||
Hamiltonian:                                 9.248     0.055   0.0% |
 Atomic:                                     1.642     0.679   0.0% |
  XC Correction:                             0.963     0.963   0.0% |
 Calculate atomic Hamiltonians:              4.408     4.408   0.1% |
 Communicate:                                0.038     0.038   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.037     0.037   0.0% |
 XC 3D grid:                                 3.068     3.068   0.1% |
LCAO initialization:                        43.183     0.373   0.0% |
 LCAO eigensolver:                           3.527     0.001   0.0% |
  Calculate projections:                     0.029     0.029   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.212     0.212   0.0% |
  Orbital Layouts:                           0.225     0.225   0.0% |
  Potential matrix:                          3.012     3.012   0.1% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              38.188    38.188   0.8% |
 Set positions (LCAO WFS):                   1.095     0.204   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.505     0.505   0.0% |
  ST tci:                                    0.329     0.329   0.0% |
  mktci:                                     0.055     0.055   0.0% |
PWDescriptor:                                0.354     0.354   0.0% |
Redistribute:                                0.019     0.019   0.0% |
SCF-cycle:                                4365.853    74.844   1.7% ||
 Davidson:                                3745.020   737.338  16.3% |------|
  Apply H:                                 393.720   387.423   8.6% |--|
   HMM T:                                    6.298     6.298   0.1% |
  Subspace diag:                           658.350     0.026   0.0% |
   calc_h_matrix:                          483.914    97.858   2.2% ||
    Apply H:                               386.056   379.869   8.4% |--|
     HMM T:                                  6.187     6.187   0.1% |
   diagonalize:                             15.544    15.544   0.3% |
   rotate_psi:                             158.866   158.866   3.5% ||
  calc. matrices:                         1408.537   628.305  13.9% |-----|
   Apply H:                                780.232   767.826  17.0% |------|
    HMM T:                                  12.406    12.406   0.3% |
  diagonalize:                             256.319   256.319   5.7% |-|
  rotate_psi:                              290.756   290.756   6.4% |--|
 Density:                                  323.703     0.005   0.0% |
  Atomic density matrices:                   1.111     1.111   0.0% |
  Mix:                                     126.934   126.934   2.8% ||
  Multipole moments:                         0.090     0.090   0.0% |
  Pseudo density:                          195.563   195.558   4.3% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              208.766     1.306   0.0% |
  Atomic:                                   37.716    16.076   0.4% |
   XC Correction:                           21.640    21.640   0.5% |
  Calculate atomic Hamiltonians:            99.116    99.116   2.2% ||
  Communicate:                               1.114     1.114   0.0% |
  Poisson:                                   0.743     0.743   0.0% |
  XC 3D grid:                               68.770    68.770   1.5% ||
 Orthonormalize:                            13.521     0.002   0.0% |
  calc_s_matrix:                             2.105     2.105   0.0% |
  inverse-cholesky:                          0.245     0.245   0.0% |
  projections:                               7.589     7.589   0.2% |
  rotate_psi_s:                              3.579     3.579   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      22.979    22.979   0.5% |
-------------------------------------------------------------------
Total:                                              4514.422 100.0%

Memory usage: 894.07 MiB
Date: Mon Mar 27 03:37:33 2023
