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

User:   lacmarco@node424.cluster
Date:   Mon Mar 27 07:25:21 2023
Arch:   x86_64
Pid:    40197
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.00 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Au      Pd     Pd                
        Au             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Au     Pd             Au          
              Pd      Pd    APd                
        Pd             Au             Pd       
                PPd    Pd       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)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:27:31  -146.008938
iter:   2 07:28:24  -141.330098  -1.26  -1.20
iter:   3 07:29:17  -142.590835  -1.59  -1.24
iter:   4 07:30:10  -133.628712  -1.49  -1.24
iter:   5 07:31:03  -125.899788  -0.73  -1.30
iter:   6 07:31:56  -121.458059  -1.19  -1.56
iter:   7 07:32:50  -115.825377  -1.94  -1.78
iter:   8 07:33:41  -113.622051  -2.02  -1.83
iter:   9 07:34:36  -113.749708  -2.29  -1.92
iter:  10 07:35:27  -113.033047  -2.32  -2.00
iter:  11 07:36:21  -112.833812  -2.95  -2.11
iter:  12 07:37:14  -112.577814  -2.97  -2.15
iter:  13 07:38:06  -112.539206  -3.35  -2.21
iter:  14 07:39:01  -112.434606c -3.24  -2.29
iter:  15 07:39:53  -112.355757c -3.22  -2.35
iter:  16 07:40:46  -112.313475c -3.36  -2.61
iter:  17 07:41:38  -112.312069c -3.86  -2.78
iter:  18 07:42:32  -112.305599c -4.13  -2.81
iter:  19 07:43:24  -112.290314c -4.41  -2.97
iter:  20 07:44:17  -112.291330c -4.53  -3.20
iter:  21 07:45:10  -112.291358c -5.27  -3.30
iter:  22 07:46:03  -112.290387c -5.45  -3.34
iter:  23 07:46:56  -112.289392c -5.21  -3.44
iter:  24 07:47:49  -112.287138c -5.37  -3.56
iter:  25 07:48:42  -112.288532c -6.10  -3.55
iter:  26 07:49:36  -112.287883c -6.03  -3.68
iter:  27 07:50:28  -112.288083c -5.61  -3.81
iter:  28 07:51:22  -112.288065c -6.21  -4.07c
iter:  29 07:52:14  -112.288062c -6.96  -4.14c
iter:  30 07:53:08  -112.287373c -6.60  -4.18c
iter:  31 07:54:01  -112.287992c -7.14  -4.18c
iter:  32 07:54:55  -112.287649c -7.02  -4.26c
iter:  33 07:55:47  -112.287630c -7.51c -4.39c

Converged after 33 iterations.

Dipole moment: (-1.960090, -0.709517, 0.124781) |e|*Ang

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

Kinetic:       -190.604939
Potential:      +24.880969
External:        +0.000000
XC:             +57.298490
Entropy (-ST):   -2.172557
Local:           -2.775872
--------------------------
Free energy:   -113.373909
Extrapolated:  -112.287630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39298    1.45421
  0   291     -0.36853    1.35202
  0   292     -0.33842    1.21384
  0   293     -0.30808    1.06541

  1   290     -0.34854    1.26157
  1   291     -0.32470    1.14755
  1   292     -0.31254    1.08759
  1   293     -0.28432    0.94676


Fermi level: -0.29498

No gap

Forces in eV/Ang:
  0 Pd    0.19729    0.09484    0.37905
  1 Au   -0.03213   -0.11297   -0.22640
  2 Pd    0.10307    0.14389   -0.19141
  3 Au    0.26239   -0.21210   -0.56276
  4 Au   -0.29440   -0.03421   -0.49990
  5 Pd    0.00082   -0.07232   -0.30420
  6 Pd   -0.20015   -0.05475    0.27371
  7 Pd   -0.08154    0.07988    0.09120
  8 Au    0.17513   -0.12378    0.29875
  9 Pd   -0.04845   -0.09631    0.27224
 10 Pd    0.11992   -0.05917    0.33033
 11 Pd   -0.01774   -0.05607    0.25432
 12 Pd   -0.04890   -0.01384   -0.01523
 13 Pd   -0.05482    0.16667    0.28735
 14 Pd   -0.04720    0.05917   -0.06166
 15 Pd    0.01676    0.03989    0.15618
 16 Pd    0.12260    0.08685   -0.18812
 17 Pd    0.07959   -0.05814    0.01325
 18 Pd    0.04939    0.12272    0.20354
 19 Pd   -0.02597    0.12603    0.16319
 20 Au   -0.26642    0.11439    0.39545
 21 Pd    0.03016    0.18022   -0.12373
 22 Au    0.08341    0.05895    0.46887
 23 Pd    0.11856    0.10160   -0.29025
 24 Pd    0.03815    0.07067   -0.08310
 25 Pd    0.03531   -0.21556   -0.00958
 26 Pd   -0.15314    0.05362   -0.02473
 27 Au   -0.27719    0.08466   -0.52389
 28 Au    0.15486    0.20136   -0.01520
 29 Pd    0.17801    0.17924    0.17238
 30 Pd    0.00885    0.02275    0.38965
 31 Pd   -0.03982    0.03672   -0.03344
 32 Pd   -0.16856   -0.00027    0.22986
 33 Pd    0.04571   -0.19240   -0.33916
 34 Pd    0.20252   -0.12354   -0.03495
 35 Pd   -0.04993   -0.11653    0.17729
 36 Pd    0.00348   -0.29695   -0.05155
 37 Pd   -0.05775   -0.08684   -0.42171
 38 Pd   -0.16129   -0.09896   -0.56067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299377    0.009484   10.106919    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.071268    2.186915   10.046374    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597707    4.044444   10.869099    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.818807    1.810633   10.831963    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.250209    3.660266   11.657474    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484898    1.458243   11.677044    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951883    3.291843   12.554061    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168911    1.107094   12.535809    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.707497    2.918571   13.375790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890306    0.723107   13.373139    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394225    2.558664   14.198173    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585626    0.360761   14.190572    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069592    2.196828   14.982843    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274167    0.016667   15.013100    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787848    1.837761   15.797425    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589076    4.034044   15.819208    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497077    1.474159   16.604004    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287608    3.657873   16.624141    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182004    1.111378   17.462395    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.969301    3.309921   17.458360    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.868510    0.744177   18.300811    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693000    2.948971   18.248894    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.595741    0.372263   19.127379    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394089    2.574741   19.051466    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873129    4.403491   10.060704    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667678    6.573080   10.068056    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.366919    6.233630   10.885767    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.046762    5.870365   11.655076    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.782216    5.515666   12.525170    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502617    5.147085   13.363153    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177950    4.765068   14.204105    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660164    6.598308   14.981022    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.852458    4.396397   15.007351    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386803    6.209027   15.769675    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.094734    5.849545   16.619321    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.761737    5.483877   17.459770    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485164    5.099466   18.256111    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.171291    4.754109   19.038320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.955769    6.951109   19.024424    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:57:10  -123.005313  -1.48
iter:   2 07:58:07  -170.166774  -0.97  -1.71
iter:   3 07:59:03  -118.964133  -1.67  -1.34
iter:   4 07:59:59  -113.248259  -2.11  -1.90
iter:   5 08:00:56  -112.679923  -2.67  -2.32
iter:   6 08:01:53  -112.605290  -3.27  -2.53
iter:   7 08:02:48  -112.649297c -3.71  -2.66
iter:   8 08:03:46  -112.570624c -4.00  -2.61
iter:   9 08:04:41  -112.562009c -3.78  -2.81
iter:  10 08:05:36  -112.556807c -4.45  -2.98
iter:  11 08:06:29  -112.551935c -4.78  -3.05
iter:  12 08:07:23  -112.549822c -4.48  -3.15
iter:  13 08:08:17  -112.550143c -4.92  -3.35
iter:  14 08:09:11  -112.562521c -4.91  -3.36
iter:  15 08:10:05  -112.549080c -5.27  -3.20
iter:  16 08:10:59  -112.549099c -5.39  -3.58
iter:  17 08:11:54  -112.549010c -5.62  -3.82
iter:  18 08:12:48  -112.549082c -6.10  -3.89
iter:  19 08:13:42  -112.548842c -6.45  -3.96
iter:  20 08:14:36  -112.548369c -6.07  -4.01c
iter:  21 08:15:30  -112.549013c -6.75  -4.12c
iter:  22 08:16:25  -112.548548c -6.79  -4.14c
iter:  23 08:17:18  -112.548587c -6.97  -4.29c
iter:  24 08:18:13  -112.548613c -7.07  -4.47c
iter:  25 08:19:06  -112.548645c -7.53c -4.64c

Converged after 25 iterations.

Dipole moment: (-2.981221, -1.369435, 0.206186) |e|*Ang

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

Kinetic:       -196.117455
Potential:      +29.264654
External:        +0.000000
XC:             +58.184395
Entropy (-ST):   -2.164022
Local:           -2.798229
--------------------------
Free energy:   -113.630656
Extrapolated:  -112.548645

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40449    1.44553
  0   291     -0.37812    1.33396
  0   292     -0.35096    1.20839
  0   293     -0.32324    1.07276

  1   290     -0.35921    1.24749
  1   291     -0.33565    1.13411
  1   292     -0.32265    1.06982
  1   293     -0.29469    0.93022


Fermi level: -0.30866

No gap

Forces in eV/Ang:
  0 Pd    0.19819    0.08879    0.13930
  1 Au    0.12678   -0.04429   -0.04283
  2 Pd   -0.06423    0.01612   -0.01694
  3 Au    0.05204    0.00028   -0.19554
  4 Au   -0.08815   -0.02321   -0.18343
  5 Pd   -0.09147    0.05635   -0.11639
  6 Pd   -0.01195    0.04302   -0.00284
  7 Pd   -0.06845    0.08650    0.07713
  8 Au    0.04318    0.02190   -0.12307
  9 Pd    0.04872    0.10583   -0.02649
 10 Pd    0.07490    0.05193   -0.02005
 11 Pd    0.10182   -0.03823   -0.00080
 12 Pd   -0.00196   -0.03418    0.08959
 13 Pd    0.00255   -0.05247    0.01167
 14 Pd   -0.08659   -0.02017    0.18244
 15 Pd   -0.02875    0.06920    0.05310
 16 Pd   -0.05428   -0.05292    0.10541
 17 Pd    0.07503   -0.02778   -0.03576
 18 Pd    0.11866    0.08003    0.09301
 19 Pd    0.03250   -0.01828    0.13923
 20 Au    0.04427   -0.01139    0.20467
 21 Pd   -0.01156   -0.05804   -0.05554
 22 Au   -0.15269    0.07314    0.05473
 23 Pd    0.03918    0.02098   -0.16919
 24 Pd    0.01919   -0.07731    0.06405
 25 Pd    0.06102   -0.02146   -0.01093
 26 Pd   -0.14836    0.08892    0.01164
 27 Au   -0.14310   -0.13328   -0.01697
 28 Au   -0.13442   -0.10714    0.06326
 29 Pd    0.09177   -0.08183    0.00532
 30 Pd    0.05193   -0.01357   -0.06539
 31 Pd   -0.04614    0.01879    0.17688
 32 Pd    0.01500    0.01641    0.01818
 33 Pd   -0.01122    0.08253    0.17365
 34 Pd   -0.00682    0.05815   -0.02696
 35 Pd    0.04598   -0.02256    0.10933
 36 Pd    0.02435   -0.00381   -0.08343
 37 Pd   -0.04147   -0.06209   -0.23993
 38 Pd   -0.07294   -0.07549   -0.33561

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328626    0.022761   10.133922    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.085733    2.178533   10.035126    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592706    4.050251   10.861919    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.832132    1.804980   10.793237    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.231660    3.656543   11.621896    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473862    1.463115   11.654817    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945071    3.295576   12.561057    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158450    1.119693   12.547579    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.717412    2.917900   13.368922    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894896    0.733318   13.377236    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406495    2.563356   14.204605    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597460    0.354637   14.197293    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068043    2.192325   14.993264    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273005    0.014793   15.022215    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776114    1.836909   15.817826    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586050    4.043479   15.829815    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493802    1.470090   16.611704    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298812    3.652956   16.620173    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197673    1.124343   17.479096    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972534    3.311090   17.479567    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.866718    0.745867   18.336156    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692410    2.946786   18.238862    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.579518    0.382686   19.146566    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.402004    2.580001   19.023231    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876472    4.396040   10.066219    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676000    6.564707   10.066478    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.344878    6.245817   10.886510    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.022031    5.856523   11.638977    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.770118    5.508113   12.532410    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.518484    5.141998   13.368419    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.184465    4.764037   14.206648    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653520    6.601564   15.001508    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.849752    4.398374   15.015712    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386672    6.213845   15.781574    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099340    5.853263   16.615125    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.765957    5.478026   17.477741    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488200    5.091043   18.244643    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.164729    4.744274   18.998008    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.942627    6.939330   18.968820    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:20:27  -119.075223  -1.82
iter:   2 08:21:19  -154.975991  -1.13  -1.81
iter:   3 08:22:09  -117.561545  -1.81  -1.42
iter:   4 08:23:00  -113.294372  -2.30  -1.98
iter:   5 08:23:51  -112.774368  -2.90  -2.41
iter:   6 08:24:42  -112.711924  -3.45  -2.65
iter:   7 08:25:33  -112.684754c -3.84  -2.76
iter:   8 08:26:24  -112.659273c -4.38  -2.84
iter:   9 08:27:14  -112.658029c -4.16  -2.97
iter:  10 08:28:08  -112.650819c -4.38  -3.07
iter:  11 08:29:00  -112.650137c -5.10  -3.23
iter:  12 08:29:53  -112.647659c -4.63  -3.30
iter:  13 08:30:46  -112.647862c -5.41  -3.34
iter:  14 08:31:37  -112.646263c -5.61  -3.60
iter:  15 08:32:29  -112.646545c -5.95  -3.58
iter:  16 08:33:20  -112.645925c -5.50  -3.65
iter:  17 08:34:13  -112.646158c -5.95  -3.96
iter:  18 08:35:04  -112.646357c -6.43  -4.15c
iter:  19 08:35:56  -112.645985c -6.75  -4.21c
iter:  20 08:36:47  -112.646504c -6.76  -4.15c
iter:  21 08:37:40  -112.646287c -6.91  -4.29c
iter:  22 08:38:32  -112.646328c -7.12  -4.45c
iter:  23 08:39:23  -112.646246c -7.45c -4.50c

Converged after 23 iterations.

Dipole moment: (-2.746724, -0.962633, 0.161525) |e|*Ang

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

Kinetic:       -196.715023
Potential:      +29.609507
External:        +0.000000
XC:             +58.314964
Entropy (-ST):   -2.148899
Local:           -2.781244
--------------------------
Free energy:   -113.720695
Extrapolated:  -112.646246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41381    1.44123
  0   291     -0.39038    1.34221
  0   292     -0.36112    1.20726
  0   293     -0.33223    1.06576

  1   290     -0.36702    1.23532
  1   291     -0.34441    1.12611
  1   292     -0.33151    1.06218
  1   293     -0.30131    0.91148


Fermi level: -0.31906

No gap

Forces in eV/Ang:
  0 Pd    0.12172    0.03281    0.06687
  1 Au    0.13448    0.00908    0.03743
  2 Pd   -0.09176   -0.00062    0.00644
  3 Au   -0.02666    0.03810   -0.07968
  4 Au    0.01487   -0.04688   -0.10264
  5 Pd   -0.03824   -0.00226   -0.01620
  6 Pd    0.00482   -0.02365   -0.06487
  7 Pd   -0.01642   -0.00479    0.04838
  8 Au   -0.00834   -0.01447   -0.03626
  9 Pd   -0.00158    0.03572   -0.01591
 10 Pd   -0.02581    0.03348   -0.06261
 11 Pd    0.03013    0.05134   -0.02780
 12 Pd    0.04982   -0.02418    0.05426
 13 Pd    0.02330   -0.03491   -0.04099
 14 Pd   -0.01145   -0.01741    0.03909
 15 Pd   -0.01567   -0.02353   -0.07681
 16 Pd   -0.03478   -0.03290    0.04870
 17 Pd    0.01030   -0.00116   -0.14504
 18 Pd    0.10544    0.03182   -0.02299
 19 Pd    0.06164   -0.02531    0.07100
 20 Au    0.03152   -0.02582    0.15474
 21 Pd   -0.01151   -0.06215    0.03703
 22 Au   -0.11175    0.04816    0.01555
 23 Pd   -0.03081   -0.03748   -0.04399
 24 Pd   -0.00281   -0.04481    0.05483
 25 Pd    0.00744    0.04517    0.05859
 26 Pd   -0.06595    0.04699    0.03005
 27 Au   -0.05167   -0.04730    0.03256
 28 Au   -0.04488    0.02565    0.05225
 29 Pd   -0.02556   -0.01870   -0.00330
 30 Pd    0.01603   -0.01736   -0.10075
 31 Pd    0.01546   -0.01104    0.08106
 32 Pd    0.07121   -0.05104    0.00337
 33 Pd   -0.00601    0.07101    0.12992
 34 Pd   -0.06050    0.04711   -0.10610
 35 Pd    0.04404   -0.00413    0.04532
 36 Pd    0.00904    0.06219   -0.02037
 37 Pd   -0.02765    0.01539   -0.06402
 38 Pd   -0.05213   -0.02669   -0.08221

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.357822    0.032757   10.157145    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.109224    2.175837   10.034109    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579268    4.053977   10.857949    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.835878    1.805823   10.762050    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.224231    3.648015   11.589128    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465151    1.463001   11.641602    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940826    3.292237   12.557551    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151873    1.123675   12.559422    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.721600    2.913650   13.366251    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895174    0.739953   13.380196    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407877    2.568714   14.202155    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604921    0.359728   14.198929    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074277    2.187276   15.003967    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275307    0.011657   15.023055    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770458    1.834997   15.828297    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583144    4.043186   15.823711    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489619    1.465416   16.618162    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304653    3.650535   16.597702    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218432    1.134536   17.483407    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982195    3.309590   17.498479    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.866803    0.744254   18.375001    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691001    2.939719   18.239707    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.559719    0.393627   19.161392    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.401424    2.577438   19.004444    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877561    4.388414   10.074611    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679939    6.565800   10.074616    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.326643    6.256986   10.890805    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.003266    5.846987   11.631311    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.762506    5.512963   12.541939    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.521789    5.140584   13.372036    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188777    4.761522   14.198369    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653379    6.601382   15.018684    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.857004    4.391318   15.022060    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386448    6.222767   15.798941    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.094729    5.859387   16.597643    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772900    5.474005   17.492159    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.490433    5.093399   18.237664    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157920    4.742522   18.970894    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.928769    6.930593   18.932652    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:40:41  -113.697411  -2.13
iter:   2 08:41:33  -123.083207  -1.94  -2.21
iter:   3 08:42:24  -113.488701  -2.46  -1.75
iter:   4 08:43:16  -112.747401  -3.01  -2.33
iter:   5 08:44:08  -112.715229  -3.61  -2.83
iter:   6 08:45:02  -112.704513c -4.15  -2.98
iter:   7 08:45:56  -112.697317c -4.35  -3.06
iter:   8 08:46:51  -112.695837c -4.55  -3.22
iter:   9 08:47:45  -112.694657c -5.13  -3.33
iter:  10 08:48:39  -112.697112c -5.15  -3.45
iter:  11 08:49:34  -112.693248c -5.27  -3.52
iter:  12 08:50:28  -112.693804c -5.46  -3.50
iter:  13 08:51:23  -112.693769c -5.96  -3.76
iter:  14 08:52:17  -112.693438c -6.12  -3.86
iter:  15 08:53:12  -112.693488c -5.98  -3.92
iter:  16 08:54:07  -112.693410c -6.34  -4.13c
iter:  17 08:55:01  -112.693408c -6.72  -4.18c
iter:  18 08:55:56  -112.693434c -6.78  -4.23c
iter:  19 08:56:50  -112.693356c -6.95  -4.30c
iter:  20 08:57:46  -112.693765c -7.22  -4.37c
iter:  21 08:58:41  -112.693369c -7.32  -4.32c
iter:  22 08:59:37  -112.693467c -7.48c -4.48c

Converged after 22 iterations.

Dipole moment: (-2.375408, -0.558771, 0.112760) |e|*Ang

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

Kinetic:       -197.377291
Potential:      +30.141697
External:        +0.000000
XC:             +58.364738
Entropy (-ST):   -2.133772
Local:           -2.755724
--------------------------
Free energy:   -113.760353
Extrapolated:  -112.693467

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42323    1.44351
  0   291     -0.40169    1.35300
  0   292     -0.36927    1.20390
  0   293     -0.33946    1.05766

  1   290     -0.37332    1.22321
  1   291     -0.35179    1.11882
  1   292     -0.33820    1.05139
  1   293     -0.30791    0.90030


Fermi level: -0.32791

No gap

Forces in eV/Ang:
  0 Pd    0.02792   -0.00694    0.00452
  1 Au    0.04817    0.02192    0.01546
  2 Pd   -0.03015   -0.00830    0.03815
  3 Au    0.02812    0.00667    0.00989
  4 Au   -0.00622   -0.02480   -0.03711
  5 Pd   -0.00943   -0.01655    0.01477
  6 Pd    0.02695   -0.00974   -0.01763
  7 Pd   -0.01177    0.00083    0.03411
  8 Au   -0.06016    0.00396   -0.06275
  9 Pd   -0.00316    0.00787    0.01214
 10 Pd   -0.01642   -0.00096   -0.08309
 11 Pd   -0.01595    0.01287   -0.00129
 12 Pd    0.03289    0.00715   -0.01739
 13 Pd    0.01384    0.00183   -0.03057
 14 Pd    0.01879   -0.04221    0.01673
 15 Pd    0.01562   -0.04223   -0.02538
 16 Pd    0.01597    0.00217   -0.00927
 17 Pd   -0.02173    0.00429   -0.06704
 18 Pd    0.03039   -0.00101   -0.04218
 19 Pd    0.03192    0.01342    0.01916
 20 Au   -0.03315    0.00492    0.07994
 21 Pd    0.00766    0.00747    0.04797
 22 Au   -0.00157    0.00549    0.03834
 23 Pd   -0.02111   -0.02021   -0.00416
 24 Pd   -0.00785    0.04805    0.02100
 25 Pd   -0.00433    0.03089    0.06013
 26 Pd    0.00285   -0.01119    0.03678
 27 Au    0.00260    0.00059    0.03678
 28 Au   -0.01265    0.00110    0.03768
 29 Pd   -0.01454    0.01519   -0.01982
 30 Pd   -0.00982   -0.00372   -0.10539
 31 Pd    0.04715   -0.01841    0.04415
 32 Pd    0.02557   -0.03364   -0.01178
 33 Pd   -0.01321    0.02093    0.00806
 34 Pd   -0.02182   -0.00505   -0.07798
 35 Pd    0.00612   -0.00716   -0.00268
 36 Pd   -0.00660   -0.00649    0.00586
 37 Pd   -0.02307    0.03287   -0.00377
 38 Pd   -0.04296    0.00754    0.03936

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.370016    0.035139   10.165339    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.121179    2.177188   10.034474    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572550    4.054424   10.861090    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.841921    1.805925   10.752783    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.219784    3.642769   11.573889    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461295    1.461114   11.638403    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942482    3.290541   12.555761    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148008    1.125803   12.567323    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.715862    2.913025   13.357657    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895115    0.742937   13.383250    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407329    2.569912   14.192190    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605293    0.361734   14.200182    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079498    2.186803   15.004665    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277327    0.011466   15.020649    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770677    1.829227   15.834119    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584370    4.038574   15.820485    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490839    1.464618   16.618495    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304111    3.650076   16.584375    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227832    1.137753   17.480656    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988414    3.311390   17.506784    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.861839    0.744957   18.396713    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691727    2.939494   18.244942    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.554449    0.397477   19.171833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.399513    2.574994   18.997233    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877126    4.392640   10.079253    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680934    6.568834   10.083800    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.321259    6.258869   10.896398    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.997261    5.844195   11.632107    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.758673    5.513810   12.549244    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.522287    5.142201   13.370987    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188926    4.760512   14.184182    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658783    6.599327   15.029410    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.861130    4.385777   15.022965    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384782    6.227218   15.803679    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.091832    5.859990   16.583754    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775297    5.471557   17.496523    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.490283    5.091684   18.235973    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.152937    4.745398   18.960807    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.919072    6.928652   18.924771    ( 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 09:00:59  -112.861459  -2.76
iter:   2 09:01:54  -115.544988  -2.63  -2.57
iter:   3 09:02:49  -112.790828  -3.05  -2.02
iter:   4 09:03:43  -112.714444  -3.88  -2.81
iter:   5 09:04:38  -112.709925c -4.51  -3.26
iter:   6 09:05:34  -112.709871c -4.93  -3.30
iter:   7 09:06:29  -112.708736c -5.01  -3.48
iter:   8 09:07:25  -112.708396c -5.53  -3.66
iter:   9 09:08:19  -112.709916c -5.68  -3.70
iter:  10 09:09:15  -112.708669c -5.71  -3.75
iter:  11 09:10:10  -112.708528c -6.09  -4.00c
iter:  12 09:11:05  -112.708764c -6.35  -4.06c
iter:  13 09:12:00  -112.708292c -6.45  -4.11c
iter:  14 09:12:55  -112.708411c -6.76  -4.39c
iter:  15 09:13:50  -112.708209c -6.95  -4.44c
iter:  16 09:14:45  -112.708381c -7.16  -4.57c
iter:  17 09:15:40  -112.708251c -7.59c -4.59c

Converged after 17 iterations.

Dipole moment: (-2.422819, -0.434715, 0.095679) |e|*Ang

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

Kinetic:       -196.879987
Potential:      +29.651347
External:        +0.000000
XC:             +58.337935
Entropy (-ST):   -2.128061
Local:           -2.753514
--------------------------
Free energy:   -113.772281
Extrapolated:  -112.708251

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42721    1.44812
  0   291     -0.40539    1.35686
  0   292     -0.37212    1.20399
  0   293     -0.34152    1.05385

  1   290     -0.37554    1.22035
  1   291     -0.35412    1.11638
  1   292     -0.33997    1.04612
  1   293     -0.30965    0.89497


Fermi level: -0.33074

No gap

Forces in eV/Ang:
  0 Pd   -0.00084    0.00103    0.00429
  1 Au    0.02162    0.01426    0.01751
  2 Pd   -0.01365    0.00690    0.01975
  3 Au    0.00744   -0.00425    0.01269
  4 Au    0.00848   -0.01596   -0.02352
  5 Pd    0.01341   -0.03006    0.01258
  6 Pd    0.00351   -0.01644   -0.02936
  7 Pd    0.01585   -0.00362   -0.00599
  8 Au   -0.02630   -0.00478   -0.00422
  9 Pd   -0.01839   -0.01220    0.01571
 10 Pd   -0.03001   -0.00314   -0.04980
 11 Pd   -0.01556    0.02139    0.00538
 12 Pd    0.01305    0.01317   -0.01083
 13 Pd    0.01526    0.01256   -0.00719
 14 Pd    0.02337   -0.01226    0.02715
 15 Pd    0.00744   -0.04644   -0.01980
 16 Pd    0.01833    0.00665   -0.01567
 17 Pd   -0.00124    0.00459   -0.03474
 18 Pd   -0.01110   -0.00969   -0.02331
 19 Pd    0.00571    0.01450   -0.00496
 20 Au   -0.01311    0.01346    0.04687
 21 Pd    0.00163   -0.00285    0.02537
 22 Au   -0.01015   -0.00266    0.00049
 23 Pd   -0.00022   -0.00849   -0.01772
 24 Pd   -0.00136    0.03738    0.01469
 25 Pd    0.00456    0.03316    0.05944
 26 Pd    0.00948   -0.01568    0.02109
 27 Au    0.01948    0.01569    0.01164
 28 Au    0.00664    0.02377    0.02486
 29 Pd   -0.02158    0.00483   -0.00713
 30 Pd   -0.00963   -0.00569   -0.05204
 31 Pd    0.02408   -0.01608    0.02295
 32 Pd    0.00611   -0.01703    0.00654
 33 Pd   -0.00153   -0.00069    0.01059
 34 Pd   -0.00540   -0.01465   -0.03286
 35 Pd   -0.01640    0.00184   -0.01164
 36 Pd   -0.00507   -0.00376   -0.00853
 37 Pd   -0.01629    0.01377   -0.02157
 38 Pd   -0.00811    0.00370    0.00955

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.380676    0.038422   10.174243    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.134200    2.179562   10.036932    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565161    4.056671   10.865322    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.847505    1.804884   10.744854    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.217131    3.636255   11.556557    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460222    1.455098   11.636268    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943034    3.286716   12.549680    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147645    1.127504   12.572014    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.709430    2.911433   13.351904    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892119    0.743581   13.388116    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402637    2.570795   14.178496    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604257    0.366618   14.202384    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084858    2.188166   15.004842    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281225    0.013189   15.018905    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773620    1.823961   15.844480    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585804    4.028569   15.815543    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494098    1.464673   16.617044    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305034    3.650098   16.569224    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.233458    1.139459   17.476738    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993598    3.314825   17.513245    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.857001    0.747710   18.421992    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692187    2.937985   18.251412    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.546920    0.400661   19.179691    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.399098    2.572421   18.986632    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877025    4.400187   10.085404    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683261    6.575856   10.099715    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.317018    6.258889   10.903401    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.994325    5.843727   11.632769    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.756351    5.518373   12.558755    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.520087    5.143278   13.369888    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188148    4.758665   14.167191    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665250    6.595630   15.041972    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.864730    4.379505   15.025787    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.383661    6.230485   15.810535    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.089339    5.858493   16.569141    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774435    5.469917   17.499197    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.489730    5.089807   18.232059    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.146433    4.748377   18.946429    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.910660    6.926683   18.915133    ( 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 09:17:03  -112.916970  -2.63
iter:   2 09:17:59  -116.278354  -2.51  -2.52
iter:   3 09:18:53  -112.820372  -2.95  -1.97
iter:   4 09:19:48  -112.725471  -3.78  -2.76
iter:   5 09:20:45  -112.718871c -4.39  -3.19
iter:   6 09:21:39  -112.719068c -4.78  -3.27
iter:   7 09:22:36  -112.717357c -4.91  -3.45
iter:   8 09:23:30  -112.717144c -5.42  -3.62
iter:   9 09:24:26  -112.718702c -5.60  -3.64
iter:  10 09:25:21  -112.717579c -5.54  -3.71
iter:  11 09:26:17  -112.717459c -5.88  -3.94
iter:  12 09:27:12  -112.717548c -6.26  -4.01c
iter:  13 09:28:08  -112.716916c -6.25  -4.07c
iter:  14 09:29:02  -112.717163c -6.73  -4.37c
iter:  15 09:29:59  -112.716916c -6.93  -4.37c
iter:  16 09:30:54  -112.717090c -7.08  -4.50c
iter:  17 09:31:50  -112.716971c -7.38  -4.53c
iter:  18 09:32:45  -112.717010c -7.55c -4.70c

Converged after 18 iterations.

Dipole moment: (-2.577895, -0.471741, 0.096878) |e|*Ang

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

Kinetic:       -196.303277
Potential:      +29.148692
External:        +0.000000
XC:             +58.249948
Entropy (-ST):   -2.122034
Local:           -2.751356
--------------------------
Free energy:   -113.778027
Extrapolated:  -112.717010

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43254    1.45624
  0   291     -0.40966    1.36108
  0   292     -0.37564    1.20510
  0   293     -0.34466    1.05307

  1   290     -0.37814    1.21703
  1   291     -0.35738    1.11619
  1   292     -0.34206    1.04009
  1   293     -0.31191    0.88984


Fermi level: -0.33403

No gap

Forces in eV/Ang:
  0 Pd   -0.02191    0.00633   -0.02732
  1 Au   -0.01513    0.00401   -0.01813
  2 Pd    0.01678   -0.00159    0.00849
  3 Au    0.01675   -0.00636    0.01944
  4 Au    0.00166    0.00776   -0.00559
  5 Pd    0.00671   -0.00457    0.00933
  6 Pd    0.00551    0.00733    0.00133
  7 Pd    0.01625    0.00763   -0.01652
  8 Au   -0.01572   -0.01016    0.02014
  9 Pd    0.00660   -0.00225    0.04199
 10 Pd   -0.00433   -0.00620   -0.01373
 11 Pd   -0.01511   -0.00621    0.01351
 12 Pd   -0.00664    0.00966   -0.01142
 13 Pd    0.00237    0.01887    0.00614
 14 Pd    0.00204    0.00064    0.00859
 15 Pd    0.00239   -0.01563    0.00630
 16 Pd    0.01734   -0.00130   -0.01708
 17 Pd    0.00363   -0.00158   -0.01293
 18 Pd   -0.01791   -0.01053   -0.00820
 19 Pd   -0.01850   -0.00780   -0.01724
 20 Au   -0.02850    0.01753    0.00615
 21 Pd   -0.00064    0.00969    0.01201
 22 Au    0.01530   -0.00708   -0.01275
 23 Pd    0.00847    0.00151   -0.00015
 24 Pd    0.01218    0.02210   -0.00634
 25 Pd    0.00537    0.01326    0.01662
 26 Pd    0.03134   -0.01847    0.00650
 27 Au    0.01444    0.01093    0.00665
 28 Au    0.00442   -0.00571    0.02122
 29 Pd   -0.00485   -0.00320    0.01223
 30 Pd   -0.01129    0.00173    0.00016
 31 Pd    0.00487   -0.00274    0.00652
 32 Pd   -0.01259   -0.00138   -0.00943
 33 Pd    0.00720   -0.02776   -0.02180
 34 Pd    0.00151   -0.00847    0.00658
 35 Pd   -0.00632    0.00296   -0.01514
 36 Pd   -0.01959   -0.00675   -0.01142
 37 Pd   -0.00354    0.00498   -0.00544
 38 Pd    0.00415    0.00714    0.00357

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.297    18.297   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     96.670    96.670   1.3% ||
Hamiltonian:                                15.914     0.064   0.0% |
 Atomic:                                     3.987     2.703   0.0% |
  XC Correction:                             1.285     1.285   0.0% |
 Calculate atomic Hamiltonians:              7.036     7.036   0.1% |
 Communicate:                                0.109     0.109   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 4.672     4.672   0.1% |
LCAO initialization:                        64.065     0.482   0.0% |
 LCAO eigensolver:                           6.320     0.001   0.0% |
  Calculate projections:                     0.046     0.046   0.0% |
  DenseAtomicCorrection:                     0.048     0.048   0.0% |
  Distribute overlap matrix:                 0.814     0.814   0.0% |
  Orbital Layouts:                           0.366     0.366   0.0% |
  Potential matrix:                          5.011     5.011   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              55.647    55.647   0.7% |
 Set positions (LCAO WFS):                   1.616     0.390   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.738     0.738   0.0% |
  ST tci:                                    0.373     0.373   0.0% |
  mktci:                                     0.113     0.113   0.0% |
PWDescriptor:                                0.459     0.459   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                7426.929   413.264   5.4% |-|
 Davidson:                                6199.150  1366.366  17.8% |------|
  Apply H:                                 497.906   488.503   6.4% |--|
   HMM T:                                    9.403     9.403   0.1% |
  Subspace diag:                          1032.141     0.035   0.0% |
   calc_h_matrix:                          701.002   205.664   2.7% ||
    Apply H:                               495.338   486.868   6.4% |--|
     HMM T:                                  8.470     8.470   0.1% |
   diagonalize:                             16.750    16.750   0.2% |
   rotate_psi:                             314.353   314.353   4.1% |-|
  calc. matrices:                         2273.811  1277.221  16.7% |------|
   Apply H:                                996.590   977.650  12.8% |----|
    HMM T:                                  18.940    18.940   0.2% |
  diagonalize:                             406.221   406.221   5.3% |-|
  rotate_psi:                              622.707   622.707   8.1% |--|
 Density:                                  449.800     0.006   0.0% |
  Atomic density matrices:                   1.497     1.497   0.0% |
  Mix:                                     176.715   176.715   2.3% ||
  Multipole moments:                         0.135     0.135   0.0% |
  Pseudo density:                          271.447   271.441   3.5% ||
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              338.576     1.367   0.0% |
  Atomic:                                   76.379    47.978   0.6% |
   XC Correction:                           28.401    28.401   0.4% |
  Calculate atomic Hamiltonians:           156.044   156.044   2.0% ||
  Communicate:                               0.843     0.843   0.0% |
  Poisson:                                   1.011     1.011   0.0% |
  XC 3D grid:                              102.931   102.931   1.3% ||
 Orthonormalize:                            26.138     0.002   0.0% |
  calc_s_matrix:                             4.555     4.555   0.1% |
  inverse-cholesky:                          0.354     0.354   0.0% |
  projections:                              14.193    14.193   0.2% |
  rotate_psi_s:                              7.034     7.034   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      38.360    38.360   0.5% |
-------------------------------------------------------------------
Total:                                              7660.723 100.0%

Memory usage: 948.96 MiB
Date: Mon Mar 27 09:33:02 2023
