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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 01:54:59 2023
Arch:   x86_64
Pid:    65576
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: 172.22 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                         
              Au             Au    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                APd             Au             
           Pd             Pd                   
                   PPd    Pd                   
              Au    Au       Pd    Pd          
              Pd      Au     Pd                
        Au             Pd             Pd       
                PPd             Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:56:19  -139.669079
iter:   2 01:56:49  -130.544090  -1.35  -1.21
iter:   3 01:57:19  -138.485425  -1.34  -1.27
iter:   4 01:57:49  -133.782451  -1.05  -1.25
iter:   5 01:58:18  -122.585901  -0.68  -1.34
iter:   6 01:58:48  -113.211700  -1.78  -1.73
iter:   7 01:59:18  -109.960983  -1.92  -1.81
iter:   8 01:59:48  -109.399564  -2.51  -1.84
iter:   9 02:00:19  -109.090354  -2.04  -1.92
iter:  10 02:00:49  -109.359372  -2.49  -2.05
iter:  11 02:01:19  -108.651409  -2.84  -2.06
iter:  12 02:01:49  -108.407538  -3.12  -2.20
iter:  13 02:02:19  -108.216048  -2.89  -2.27
iter:  14 02:02:49  -108.173993c -3.11  -2.35
iter:  15 02:03:20  -108.175167c -3.41  -2.41
iter:  16 02:03:51  -108.494503  -3.39  -2.48
iter:  17 02:04:22  -108.142808  -3.39  -2.30
iter:  18 02:04:53  -108.131040  -4.18  -2.67
iter:  19 02:05:27  -108.132576c -4.11  -2.77
iter:  20 02:06:01  -108.128419c -4.19  -2.93
iter:  21 02:06:37  -108.126704c -5.02  -3.13
iter:  22 02:07:14  -108.122892c -4.71  -3.25
iter:  23 02:07:51  -108.132810c -5.08  -3.45
iter:  24 02:08:30  -108.121380c -5.00  -3.15
iter:  25 02:09:14  -108.121168c -5.67  -3.82
iter:  26 02:10:03  -108.121090c -6.23  -3.92
iter:  27 02:10:57  -108.121196c -6.51  -3.98
iter:  28 02:11:28  -108.121195c -6.43  -4.01c
iter:  29 02:12:09  -108.121537c -6.61  -4.16c
iter:  30 02:12:40  -108.121303c -7.06  -4.07c
iter:  31 02:13:13  -108.121385c -7.33  -4.23c
iter:  32 02:13:54  -108.121435c -7.04  -4.38c
iter:  33 02:14:24  -108.121458c -7.44c -4.46c

Converged after 33 iterations.

Dipole moment: (-0.038343, 0.625562, -0.070567) |e|*Ang

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

Kinetic:       -175.076680
Potential:      +17.555235
External:        +0.000000
XC:             +53.146104
Entropy (-ST):   -2.078016
Local:           -2.707109
--------------------------
Free energy:   -109.160466
Extrapolated:  -108.121458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.47784    1.43507
  0   283     -0.45461    1.33637
  0   284     -0.44213    1.27991
  0   285     -0.40464    1.09981

  1   282     -0.45604    1.34270
  1   283     -0.43907    1.26575
  1   284     -0.40435    1.09834
  1   285     -0.38837    1.01878


Fermi level: -0.38461

No gap

Forces in eV/Ang:
  0 Pd    0.29781    0.09800    0.60852
  1 Pd    0.07534   -0.01874    0.41439
  2 Pd   -0.02194   -0.02079   -0.06631
  3 Pd   -0.06922    0.20402   -0.24180
  4 Pd    0.03490   -0.15382   -0.19510
  5 Pd    0.17044    0.04206   -0.35557
  6 Pd   -0.33238    0.10347   -0.30240
  7 Pd   -0.22190    0.08707   -0.28465
  8 Au    0.25424   -0.02585   -0.36166
  9 Au   -0.29021   -0.06183    0.14222
 10 Pd    0.23495    0.04991   -0.02156
 11 Pd    0.15194   -0.11904    0.25137
 12 Pd   -0.16313    0.05133    0.01631
 13 Au   -0.01862    0.31486   -0.25119
 14 Pd   -0.16482   -0.36229    0.16634
 15 Au    0.37564    0.20545    0.04734
 16 Pd    0.10436   -0.06676    0.05354
 17 Pd    0.13916   -0.14752    0.14535
 18 Pd    0.22898    0.22762    0.35781
 19 Pd   -0.12108   -0.17698    0.39976
 20 Pd   -0.09619   -0.14629   -0.08046
 21 Au   -0.16962   -0.06104    0.61239
 22 Pd   -0.03595   -0.06041   -0.13074
 23 Pd    0.02863    0.03815   -0.38415
 24 Pd   -0.03161    0.00212    0.26946
 25 Pd   -0.21030   -0.02871   -0.10076
 26 Au    0.21833   -0.21719   -0.58029
 27 Pd   -0.06716   -0.16397   -0.38937
 28 Pd   -0.07182    0.00681   -0.31282
 29 Pd    0.21868   -0.04952    0.07841
 30 Pd   -0.29668   -0.19222   -0.22241
 31 Pd    0.15127    0.25185    0.12749
 32 Au   -0.17598   -0.13660   -0.01646
 33 Pd   -0.03348    0.13129   -0.05949
 34 Au   -0.05788    0.16036    0.81033
 35 Pd    0.11461    0.22046    0.25530
 36 Pd    0.16185    0.15177    0.05308
 37 Pd   -0.30832   -0.14049   -0.47081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309428    0.009800   10.129866    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082013    2.196337   10.110452    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585205    4.027975   10.881608    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785645    1.852245   10.864059    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283138    3.648303   11.687954    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.501859    1.469680   11.671907    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938658    3.307664   12.496449    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154874    1.107813   12.498224    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.715407    2.928364   13.309748    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.866130    0.726554   13.360136    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405726    2.569571   14.162983    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602593    0.354464   14.190276    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058166    2.203345   14.985996    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277785    0.031486   14.959245    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776085    1.795613   15.820224    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.624964    4.050599   15.808323    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495251    1.458798   16.628169    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293564    3.648934   16.637350    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199962    1.121868   17.477820    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.959787    3.279619   17.482016    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885532    0.718109   18.253218    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.673021    2.924845   18.322503    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583804    0.360328   19.067415    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385095    2.568395   19.042074    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866151    4.396635   10.095960    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.643113    6.591764   10.058938    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.404064    6.206547   10.830210    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.067763    5.845500   11.668527    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.759546    5.496209   12.495407    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506683    5.124208   13.353755    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.147395    4.743569   14.142898    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.679271    6.619819   14.997113    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.851714    4.382763   14.982718    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378883    6.241395   15.797641    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.068691    5.877934   16.703848    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778189    5.517575   17.467569    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.501000    5.144337   18.266572    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.146232    4.748742   19.033408    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 02:15:49  -116.924573  -1.26
iter:   2 02:16:46  -136.070386  -1.19  -1.75
iter:   3 02:17:48  -114.095162  -1.56  -1.52
iter:   4 02:18:38  -109.895300  -2.30  -1.88
iter:   5 02:19:22  -109.034238  -2.61  -2.17
iter:   6 02:20:03  -108.671230  -3.37  -2.27
iter:   7 02:20:34  -108.695489  -3.00  -2.47
iter:   8 02:21:13  -108.500287c -3.69  -2.42
iter:   9 02:21:45  -108.483076c -3.36  -2.70
iter:  10 02:22:20  -108.476368c -4.04  -2.84
iter:  11 02:22:56  -108.466017c -4.59  -2.89
iter:  12 02:23:34  -108.462465c -4.80  -2.98
iter:  13 02:24:07  -108.474557c -4.59  -3.06
iter:  14 02:24:51  -108.460838c -4.60  -3.01
iter:  15 02:25:41  -108.459137c -4.92  -3.21
iter:  16 02:26:31  -108.459303c -4.86  -3.41
iter:  17 02:27:08  -108.459859c -5.40  -3.63
iter:  18 02:27:40  -108.459384c -5.52  -3.62
iter:  19 02:28:24  -108.458911c -5.56  -3.75
iter:  20 02:28:55  -108.459379c -6.12  -3.82
iter:  21 02:29:36  -108.458901c -6.18  -3.83
iter:  22 02:30:17  -108.458857c -6.41  -4.03c
iter:  23 02:30:51  -108.458809c -6.47  -4.12c
iter:  24 02:31:26  -108.458874c -6.67  -4.21c
iter:  25 02:32:03  -108.458983c -6.72  -4.33c
iter:  26 02:32:38  -108.458874c -7.15  -4.58c
iter:  27 02:33:19  -108.459029c -7.02  -4.36c
iter:  28 02:33:50  -108.458974c -7.40c -4.49c

Converged after 28 iterations.

Dipole moment: (-1.118160, -1.222812, 0.145632) |e|*Ang

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

Kinetic:       -180.160361
Potential:      +21.546500
External:        +0.000000
XC:             +53.921266
Entropy (-ST):   -2.074121
Local:           -2.729319
--------------------------
Free energy:   -109.496035
Extrapolated:  -108.458974

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49354    1.45530
  0   283     -0.46332    1.32771
  0   284     -0.45256    1.27887
  0   285     -0.41427    1.09476

  1   282     -0.46808    1.34878
  1   283     -0.44726    1.25428
  1   284     -0.39973    1.02234
  1   285     -0.38908    0.96910


Fermi level: -0.39527

No gap

Forces in eV/Ang:
  0 Pd    0.16045    0.03450    0.22294
  1 Pd    0.05618   -0.00626    0.10451
  2 Pd    0.06622    0.05739   -0.12250
  3 Pd   -0.01704   -0.02106   -0.06256
  4 Pd   -0.11735   -0.02564   -0.22524
  5 Pd   -0.03610   -0.01895   -0.20848
  6 Pd   -0.04106    0.01359    0.05715
  7 Pd   -0.07970    0.03747    0.03622
  8 Au   -0.00665   -0.10035    0.02490
  9 Au    0.05874   -0.00078   -0.15492
 10 Pd   -0.01024    0.02985   -0.04620
 11 Pd   -0.01814   -0.00359   -0.11416
 12 Pd   -0.02323    0.07415    0.01142
 13 Au    0.04984   -0.18167    0.09451
 14 Pd    0.08658    0.15352    0.05338
 15 Au   -0.11048   -0.08997    0.10763
 16 Pd    0.00371    0.03933    0.01398
 17 Pd    0.10115   -0.02384   -0.10603
 18 Pd    0.08470   -0.00717    0.19394
 19 Pd    0.08603   -0.03010    0.21853
 20 Pd   -0.01590   -0.06501    0.09815
 21 Au   -0.09759    0.06033    0.20725
 22 Pd   -0.11791    0.07874    0.01434
 23 Pd   -0.04124   -0.01072   -0.18830
 24 Pd   -0.00276   -0.03547    0.03205
 25 Pd    0.07996   -0.01675   -0.04244
 26 Au   -0.00774    0.03070   -0.26502
 27 Pd   -0.16626   -0.06536   -0.13130
 28 Pd   -0.05432   -0.01090    0.02858
 29 Pd    0.05164    0.07430   -0.15635
 30 Pd    0.04750    0.06632    0.05225
 31 Pd   -0.17990   -0.08434    0.03283
 32 Au   -0.02903    0.05164    0.06541
 33 Pd    0.15192    0.00596    0.00324
 34 Au    0.28115    0.11236    0.05902
 35 Pd    0.06351   -0.01855    0.08740
 36 Pd   -0.01090    0.05394    0.03810
 37 Pd   -0.24114   -0.16088   -0.04936

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.334711    0.016004   10.169397    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090212    2.195190   10.131902    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592366    4.034142   10.865945    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782111    1.854420   10.851361    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270356    3.641862   11.657500    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.501537    1.468439   11.639765    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926399    3.311573   12.496223    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140642    1.114113   12.495980    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.720383    2.916175   13.304454    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.866364    0.725067   13.345436    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.409852    2.574150   14.157154    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603928    0.351359   14.182755    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051794    2.213079   14.987685    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.283127    0.017594   14.964497    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782372    1.805179   15.830156    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.620677    4.044837   15.821839    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498038    1.461838   16.630996    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308405    3.642844   16.628373    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214930    1.126183   17.508332    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966999    3.272139   17.516319    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881519    0.707285   18.262749    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.657903    2.930442   18.360307    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569356    0.368067   19.066119    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380973    2.568018   19.011619    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865117    4.392581   10.105755    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.647607    6.589178   10.051753    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.408103    6.205188   10.786451    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.047020    5.834236   11.644545    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751641    5.495103   12.491643    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517597    5.131680   13.337448    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.146183    4.746894   14.143913    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661887    6.615758   15.003790    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.844380    4.385647   14.989910    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395694    6.245050   15.796671    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.099894    5.894550   16.728985    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788124    5.520412   17.483445    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.503397    5.154004   18.272177    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.111380    4.726964   19.017061    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 02:34:42  -111.176291  -1.79
iter:   2 02:35:18  -116.975615  -1.76  -2.00
iter:   3 02:36:00  -110.914079  -2.09  -1.82
iter:   4 02:36:34  -108.786376  -2.89  -2.07
iter:   5 02:37:08  -108.634898  -3.24  -2.58
iter:   6 02:37:46  -108.585625c -3.86  -2.68
iter:   7 02:38:30  -108.576000c -4.14  -2.92
iter:   8 02:39:00  -108.571290c -4.15  -3.04
iter:   9 02:39:44  -108.575953c -4.70  -3.18
iter:  10 02:40:27  -108.570611c -5.10  -3.13
iter:  11 02:40:58  -108.568686c -5.16  -3.23
iter:  12 02:41:34  -108.568254c -4.89  -3.40
iter:  13 02:42:24  -108.568463c -5.41  -3.58
iter:  14 02:42:55  -108.568015c -5.88  -3.72
iter:  15 02:43:30  -108.567928c -5.65  -3.77
iter:  16 02:44:00  -108.570850c -5.73  -3.84
iter:  17 02:44:32  -108.567828c -5.78  -3.47
iter:  18 02:45:07  -108.567822c -6.45  -4.06c
iter:  19 02:45:59  -108.567672c -6.33  -4.12c
iter:  20 02:46:29  -108.567712c -6.95  -4.27c
iter:  21 02:47:00  -108.567667c -6.93  -4.34c
iter:  22 02:47:36  -108.567768c -6.99  -4.43c
iter:  23 02:48:05  -108.567674c -7.15  -4.53c
iter:  24 02:48:48  -108.567738c -7.48c -4.37c

Converged after 24 iterations.

Dipole moment: (-0.784189, -0.895872, 0.106936) |e|*Ang

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

Kinetic:       -183.812611
Potential:      +24.491128
External:        +0.000000
XC:             +54.506099
Entropy (-ST):   -2.058813
Local:           -2.722947
--------------------------
Free energy:   -109.597144
Extrapolated:  -108.567738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50495    1.45826
  0   283     -0.47194    1.31860
  0   284     -0.45998    1.26389
  0   285     -0.42357    1.08800

  1   282     -0.48041    1.35610
  1   283     -0.45540    1.24247
  1   284     -0.40431    0.99194
  1   285     -0.38944    0.91777


Fermi level: -0.40592

No gap

Forces in eV/Ang:
  0 Pd    0.07911   -0.01812   -0.01351
  1 Pd    0.04179   -0.00146   -0.01659
  2 Pd    0.00376    0.02826   -0.06520
  3 Pd    0.03689   -0.01348   -0.02109
  4 Pd   -0.09565    0.02321   -0.13139
  5 Pd   -0.10004    0.00312   -0.11176
  6 Pd    0.01878    0.01123    0.14031
  7 Pd   -0.00408    0.00467    0.22393
  8 Au   -0.01700    0.02482    0.01918
  9 Au    0.02401    0.00579   -0.02993
 10 Pd   -0.06278   -0.00761   -0.04292
 11 Pd    0.01143    0.02324   -0.13561
 12 Pd    0.06100   -0.04987    0.02392
 13 Au   -0.03784   -0.03169    0.03905
 14 Pd    0.00187    0.05808    0.01609
 15 Au   -0.04061   -0.01424    0.01729
 16 Pd    0.00493    0.00796   -0.05002
 17 Pd    0.05081    0.05901   -0.15373
 18 Pd    0.05077   -0.00722    0.08288
 19 Pd    0.06428    0.02953    0.10545
 20 Pd    0.03838   -0.01548    0.05761
 21 Au   -0.04072    0.06031    0.11507
 22 Pd   -0.05729    0.03696    0.01338
 23 Pd   -0.08572   -0.02530   -0.06758
 24 Pd    0.02389   -0.02970   -0.01313
 25 Pd    0.11434   -0.02984   -0.00429
 26 Au   -0.03526    0.05584   -0.18273
 27 Pd   -0.13021   -0.03503    0.01835
 28 Pd   -0.01139   -0.02144    0.04564
 29 Pd   -0.04319    0.02634   -0.07757
 30 Pd    0.04679    0.06932    0.01283
 31 Pd    0.01316   -0.02952   -0.02871
 32 Au    0.02928   -0.04296    0.07451
 33 Pd    0.05191   -0.04707   -0.01444
 34 Au    0.12723    0.05010    0.06093
 35 Pd    0.05772   -0.07508    0.08693
 36 Pd   -0.06440   -0.00648   -0.01565
 37 Pd   -0.12470   -0.07807    0.01381

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.363018    0.017206   10.193456    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101700    2.194173   10.144747    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595693    4.041064   10.847593    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785558    1.856302   10.838763    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249823    3.640528   11.620037    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487695    1.469070   11.602306    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.919099    3.316675   12.514367    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.130476    1.118909   12.527197    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.723661    2.914634   13.299735    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.865896    0.724422   13.336481    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404990    2.575632   14.147325    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608715    0.351990   14.161287    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056519    2.209876   14.992565    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278935    0.011367   14.969229    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782808    1.813139   15.839591    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.618028    4.043233   15.831157    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501646    1.463400   16.624859    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325185    3.647604   16.601684    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.233146    1.130364   17.540412    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978700    3.271037   17.554351    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884589    0.697880   18.274977    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.642183    2.941735   18.404694    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553283    0.376470   19.065728    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365657    2.564315   18.981655    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868090    4.386033   10.111954    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664946    6.582757   10.046432    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.407442    6.210371   10.728972    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.015869    5.821176   11.631296    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745300    5.491234   12.492654    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.518577    5.138402   13.319039    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.148720    4.756662   14.143001    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658966    6.613102   15.003919    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.843314    4.377746   15.004893    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.410820    6.240951   15.792978    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.133084    5.912298   16.762190    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.803559    5.512767   17.508361    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.496403    5.159415   18.272831    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.071383    4.702755   19.005065    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 02:49:33  -110.122875  -1.79
iter:   2 02:50:10  -109.696444  -2.12  -2.10
iter:   3 02:50:41  -110.132429  -2.64  -2.26
iter:   4 02:51:18  -108.745314  -3.09  -2.11
iter:   5 02:51:48  -108.658054  -3.78  -2.61
iter:   6 02:52:26  -108.648955c -3.88  -2.89
iter:   7 02:52:56  -108.642506c -4.22  -2.98
iter:   8 02:53:27  -108.639514c -4.29  -3.07
iter:   9 02:54:03  -108.637623c -4.68  -3.20
iter:  10 02:54:34  -108.641296c -4.77  -3.34
iter:  11 02:55:12  -108.637302c -5.16  -3.32
iter:  12 02:55:46  -108.636673c -5.45  -3.50
iter:  13 02:56:32  -108.636736c -5.60  -3.67
iter:  14 02:57:10  -108.636391c -5.78  -3.78
iter:  15 02:57:53  -108.636450c -5.78  -3.89
iter:  16 02:58:29  -108.636246c -6.09  -3.97
iter:  17 02:59:11  -108.636346c -6.58  -3.96
iter:  18 02:59:55  -108.636251c -6.77  -4.05c
iter:  19 03:00:32  -108.636164c -6.46  -4.11c
iter:  20 03:01:15  -108.636264c -6.83  -4.23c
iter:  21 03:01:52  -108.636219c -7.02  -4.30c
iter:  22 03:02:37  -108.636264c -7.15  -4.37c
iter:  23 03:03:14  -108.636215c -7.25  -4.47c
iter:  24 03:03:57  -108.636358c -7.21  -4.45c
iter:  25 03:04:34  -108.636235c -7.36  -4.40c
iter:  26 03:05:18  -108.636229c -7.54c -4.80c

Converged after 26 iterations.

Dipole moment: (-1.436019, -0.705255, 0.084659) |e|*Ang

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

Kinetic:       -188.454689
Potential:      +28.288457
External:        +0.000000
XC:             +55.270764
Entropy (-ST):   -2.038031
Local:           -2.721744
--------------------------
Free energy:   -109.655244
Extrapolated:  -108.636229

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52078    1.46337
  0   283     -0.48623    1.31748
  0   284     -0.46818    1.23416
  0   285     -0.43686    1.08179

  1   282     -0.49498    1.35624
  1   283     -0.46806    1.23360
  1   284     -0.41807    0.98804
  1   285     -0.39840    0.89012


Fermi level: -0.42046

No gap

Forces in eV/Ang:
  0 Pd    0.03287   -0.02167   -0.04586
  1 Pd    0.00918   -0.02169    0.00965
  2 Pd   -0.04095   -0.00366   -0.02436
  3 Pd    0.01964    0.01899    0.01684
  4 Pd   -0.01401   -0.00791   -0.01317
  5 Pd   -0.01358    0.00194   -0.02967
  6 Pd    0.02109   -0.01023    0.05700
  7 Pd    0.01043   -0.01290    0.04778
  8 Au   -0.03664    0.06063    0.00629
  9 Au    0.05607    0.00852    0.00494
 10 Pd   -0.04269    0.03340   -0.03870
 11 Pd   -0.05036    0.03487   -0.09647
 12 Pd    0.03675   -0.06877    0.07439
 13 Au   -0.01732   -0.02081    0.08659
 14 Pd    0.02510   -0.03520    0.01721
 15 Au    0.00474   -0.00625   -0.03479
 16 Pd   -0.03229   -0.01365   -0.06283
 17 Pd    0.01715    0.04508   -0.07776
 18 Pd    0.01877    0.00672   -0.03046
 19 Pd   -0.01990    0.05828    0.00759
 20 Pd    0.04890    0.03023    0.00457
 21 Au    0.02048    0.00633    0.01293
 22 Pd    0.01243   -0.01981   -0.00297
 23 Pd   -0.07714   -0.02452    0.01180
 24 Pd    0.00470    0.00357   -0.00625
 25 Pd    0.02557    0.01212    0.02257
 26 Au   -0.02745    0.02439   -0.06729
 27 Pd    0.00121    0.00755    0.04017
 28 Pd   -0.01947    0.00193    0.04077
 29 Pd   -0.02958    0.00467   -0.03628
 30 Pd    0.01934    0.00869   -0.01554
 31 Pd    0.05577   -0.03170   -0.00594
 32 Au    0.03017    0.02230    0.08188
 33 Pd    0.00709   -0.01270   -0.03713
 34 Au   -0.01248    0.00285    0.04420
 35 Pd    0.01376   -0.03627    0.03000
 36 Pd   -0.05051   -0.04721   -0.02983
 37 Pd   -0.00198   -0.00006    0.04194

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.374447    0.015575   10.196718    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.105518    2.191200   10.150869    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591912    4.042270   10.840092    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787950    1.859479   10.837209    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243777    3.638384   11.609303    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484293    1.469324   11.589094    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.918726    3.316753   12.523451    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128335    1.118861   12.536801    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.720592    2.920440   13.298658    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.872293    0.725110   13.334362    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399893    2.580554   14.140467    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603594    0.355825   14.145910    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060723    2.202155   15.002629    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.276790    0.006835   14.980755    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786414    1.810456   15.844450    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.618342    4.041904   15.829821    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498671    1.462184   16.616666    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.331597    3.652896   16.587531    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.240118    1.132640   17.545279    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978546    3.276913   17.565245    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890430    0.698793   18.278237    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.640472    2.944661   18.417886    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550821    0.376015   19.064951    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.353566    2.560790   18.974757    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868923    4.385082   10.113615    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670733    6.582994   10.047471    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.404779    6.213607   10.706602    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009115    5.818702   11.630995    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740986    5.490806   12.496885    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.516673    5.140707   13.310221    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.150849    4.759192   14.140722    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663665    6.608761   15.004172    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.845757    4.379480   15.017891    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.415710    6.239434   15.787681    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.139739    5.917325   16.776507    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.808763    5.507893   17.517813    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.489727    5.155723   18.269979    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.060983    4.696595   19.005903    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 03:06:20  -108.776041  -2.65
iter:   2 03:06:56  -108.709845  -3.18  -2.66
iter:   3 03:07:41  -108.689908c -3.82  -2.83
iter:   4 03:08:18  -108.695892c -4.13  -2.86
iter:   5 03:09:03  -108.655426c -4.62  -2.85
iter:   6 03:09:40  -108.653497c -4.67  -3.32
iter:   7 03:10:25  -108.652814c -5.02  -3.48
iter:   8 03:11:00  -108.652626c -5.42  -3.59
iter:   9 03:11:38  -108.652628c -5.60  -3.69
iter:  10 03:12:08  -108.652596c -5.66  -3.79
iter:  11 03:12:46  -108.652111c -6.05  -3.85
iter:  12 03:13:18  -108.652394c -6.35  -3.94
iter:  13 03:14:01  -108.652194c -6.52  -4.07c
iter:  14 03:14:41  -108.652194c -6.47  -4.23c
iter:  15 03:15:27  -108.652137c -6.69  -4.45c
iter:  16 03:16:06  -108.652132c -7.23  -4.54c
iter:  17 03:16:50  -108.652165c -7.41c -4.57c

Converged after 17 iterations.

Dipole moment: (-1.638772, -0.382143, 0.047855) |e|*Ang

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

Kinetic:       -189.534627
Potential:      +29.146458
External:        +0.000000
XC:             +55.465061
Entropy (-ST):   -2.032312
Local:           -2.712901
--------------------------
Free energy:   -109.668321
Extrapolated:  -108.652165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52523    1.46519
  0   283     -0.49039    1.31825
  0   284     -0.46979    1.22291
  0   285     -0.44077    1.08145

  1   282     -0.49722    1.34863
  1   283     -0.47191    1.23294
  1   284     -0.42207    0.98812
  1   285     -0.40319    0.89410


Fermi level: -0.42445

No gap

Forces in eV/Ang:
  0 Pd   -0.00171   -0.01814   -0.03058
  1 Pd    0.00450   -0.00991    0.01769
  2 Pd   -0.02526   -0.00045   -0.00733
  3 Pd    0.00853    0.01892    0.01377
  4 Pd    0.01021    0.00598    0.00997
  5 Pd    0.01049    0.00140   -0.00504
  6 Pd    0.00229   -0.01166    0.03028
  7 Pd    0.00843   -0.01885    0.02790
  8 Au   -0.02592    0.04996   -0.00453
  9 Au    0.00325    0.00618    0.00937
 10 Pd    0.00681   -0.00837   -0.02776
 11 Pd    0.00252    0.01153   -0.05350
 12 Pd    0.02420   -0.03551    0.02764
 13 Au   -0.02944    0.02176    0.03235
 14 Pd    0.00502   -0.01534    0.01097
 15 Au    0.01843   -0.00488   -0.02386
 16 Pd   -0.01022   -0.00340   -0.03675
 17 Pd   -0.01804    0.01042    0.00950
 18 Pd   -0.00475    0.00874   -0.03151
 19 Pd   -0.00812    0.02776   -0.00493
 20 Pd    0.02268    0.01952   -0.01474
 21 Au   -0.00331   -0.01142   -0.02058
 22 Pd    0.00734   -0.03228   -0.00737
 23 Pd   -0.02108   -0.01464   -0.01161
 24 Pd   -0.00777    0.01109    0.01040
 25 Pd   -0.00229    0.01291    0.03260
 26 Au    0.00559   -0.01378   -0.03024
 27 Pd    0.02038    0.02042    0.02741
 28 Pd   -0.01334    0.02824    0.02035
 29 Pd   -0.00141   -0.00192   -0.03461
 30 Pd    0.00924   -0.00676   -0.03115
 31 Pd    0.04935   -0.01693    0.00593
 32 Au   -0.00096   -0.00838    0.05899
 33 Pd   -0.00395   -0.01140   -0.02985
 34 Au   -0.02706    0.00906    0.03387
 35 Pd   -0.00195    0.00845    0.00498
 36 Pd   -0.00381   -0.03226   -0.03591
 37 Pd   -0.00211    0.00094    0.02699

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.379426    0.012694   10.195453    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107994    2.188766   10.156490    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587589    4.043134   10.835460    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789847    1.863171   10.838026    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242225    3.638384   11.605110    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484360    1.469482   11.582014    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.918417    3.315257   12.531381    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128095    1.116428   12.544616    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.715878    2.928813   13.297678    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.875043    0.726204   13.333793    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399298    2.581023   14.133733    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602450    0.358635   14.132124    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065454    2.195093   15.009920    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.272053    0.007297   14.989766    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788875    1.808634   15.848163    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.620374    4.040096   15.826885    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496387    1.461637   16.608753    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.331927    3.655881   16.583486    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.242526    1.134699   17.544208    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978151    3.282503   17.570249    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895458    0.701261   18.277970    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.638366    2.944484   18.421305    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549957    0.371805   19.063690    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.346240    2.557413   18.968845    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868030    4.386062   10.116098    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672999    6.584739   10.052203    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.404815    6.212780   10.692170    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008268    5.820232   11.633635    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.737153    5.494755   12.501346    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.516380    5.141797   13.300881    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.153208    4.759582   14.135719    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.671016    6.604295   15.005427    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.846040    4.378955   15.031353    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.418028    6.237280   15.781588    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.140464    5.921421   16.787093    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.810823    5.507490   17.522563    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487012    5.150364   18.264082    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.054877    4.693166   19.009464    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 03:17:52  -108.781106  -2.95
iter:   2 03:18:32  -111.578084  -2.72  -2.63
iter:   3 03:19:15  -108.703255  -3.10  -2.00
iter:   4 03:19:53  -108.661672  -3.99  -2.90
iter:   5 03:20:37  -108.660695c -4.70  -3.41
iter:   6 03:21:19  -108.660009c -5.19  -3.49
iter:   7 03:21:58  -108.659674c -5.20  -3.61
iter:   8 03:22:40  -108.659315c -5.73  -3.81
iter:   9 03:23:18  -108.659977c -5.95  -3.93
iter:  10 03:24:03  -108.659157c -6.01  -3.81
iter:  11 03:24:41  -108.659261c -6.31  -4.15c
iter:  12 03:25:25  -108.659233c -6.66  -4.28c
iter:  13 03:26:02  -108.659236c -6.88  -4.35c
iter:  14 03:26:47  -108.659206c -7.04  -4.49c
iter:  15 03:27:23  -108.659207c -7.27  -4.59c
iter:  16 03:28:07  -108.659241c -7.63c -4.68c

Converged after 16 iterations.

Dipole moment: (-1.915299, -0.217992, 0.028926) |e|*Ang

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

Kinetic:       -189.827456
Potential:      +29.387620
External:        +0.000000
XC:             +55.510885
Entropy (-ST):   -2.030327
Local:           -2.715127
--------------------------
Free energy:   -109.674405
Extrapolated:  -108.659241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52683    1.46566
  0   283     -0.49249    1.32106
  0   284     -0.47035    1.21853
  0   285     -0.44224    1.08137

  1   282     -0.49775    1.34441
  1   283     -0.47294    1.23082
  1   284     -0.42381    0.98943
  1   285     -0.40548    0.89811


Fermi level: -0.42593

No gap

Forces in eV/Ang:
  0 Pd   -0.01083   -0.00576   -0.00261
  1 Pd   -0.00389   -0.00146    0.02058
  2 Pd   -0.00367    0.00340   -0.00106
  3 Pd    0.00245    0.00550    0.00942
  4 Pd    0.01872    0.00383    0.00461
  5 Pd    0.01305    0.00611    0.00261
  6 Pd   -0.00443    0.00236    0.00817
  7 Pd   -0.00246   -0.00929   -0.01052
  8 Au   -0.00098    0.01879    0.00124
  9 Au    0.00131    0.00347    0.01754
 10 Pd    0.01498    0.00039   -0.00948
 11 Pd    0.00328    0.00825   -0.01668
 12 Pd   -0.00381   -0.00004    0.01204
 13 Au    0.00459    0.00408    0.00888
 14 Pd    0.00444   -0.00855   -0.00856
 15 Au    0.01434   -0.00729   -0.02480
 16 Pd   -0.01293    0.00006   -0.00350
 17 Pd   -0.00119   -0.00749    0.01260
 18 Pd   -0.00064    0.00581   -0.01480
 19 Pd   -0.01376    0.00311    0.00684
 20 Pd   -0.00440   -0.00023   -0.01102
 21 Au   -0.00333   -0.01393   -0.02518
 22 Pd   -0.00662   -0.01307   -0.00534
 23 Pd    0.00334   -0.01586   -0.00858
 24 Pd   -0.01556    0.01035    0.02243
 25 Pd   -0.01443    0.00752    0.02006
 26 Au    0.02457   -0.01912   -0.00962
 27 Pd    0.01937    0.01267    0.00215
 28 Pd   -0.01392    0.01525    0.02462
 29 Pd    0.01500   -0.00218   -0.01961
 30 Pd   -0.00520   -0.01462   -0.00243
 31 Pd    0.00974   -0.00711    0.00211
 32 Au   -0.01851    0.00534    0.01550
 33 Pd    0.00838   -0.00327   -0.02921
 34 Au   -0.02278    0.00298    0.01862
 35 Pd   -0.00048    0.02601    0.00188
 36 Pd    0.00678   -0.00867   -0.01992
 37 Pd   -0.00193   -0.00339    0.02203

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.237    16.237   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     68.061    68.061   1.2% |
Hamiltonian:                                11.107     0.069   0.0% |
 Atomic:                                     1.524     0.780   0.0% |
  XC Correction:                             0.744     0.744   0.0% |
 Calculate atomic Hamiltonians:              5.050     5.050   0.1% |
 Communicate:                                0.129     0.129   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.032     0.032   0.0% |
 XC 3D grid:                                 4.304     4.304   0.1% |
LCAO initialization:                        42.778     0.294   0.0% |
 LCAO eigensolver:                           3.720     0.001   0.0% |
  Calculate projections:                     0.015     0.015   0.0% |
  DenseAtomicCorrection:                     0.016     0.016   0.0% |
  Distribute overlap matrix:                 0.126     0.126   0.0% |
  Orbital Layouts:                           0.185     0.185   0.0% |
  Potential matrix:                          3.357     3.357   0.1% |
  Sum over cells:                            0.020     0.020   0.0% |
 LCAO to grid:                              37.816    37.816   0.7% |
 Set positions (LCAO WFS):                   0.948     0.240   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.471     0.471   0.0% |
  ST tci:                                    0.182     0.182   0.0% |
  mktci:                                     0.054     0.054   0.0% |
PWDescriptor:                                0.343     0.343   0.0% |
Redistribute:                                0.102     0.102   0.0% |
SCF-cycle:                                5433.933   342.679   6.1% |-|
 Davidson:                                4390.341   894.404  16.0% |-----|
  Apply H:                                 425.290   416.439   7.4% |--|
   HMM T:                                    8.851     8.851   0.2% |
  Subspace diag:                           756.215     0.037   0.0% |
   calc_h_matrix:                          550.259   131.870   2.4% ||
    Apply H:                               418.389   409.253   7.3% |--|
     HMM T:                                  9.136     9.136   0.2% |
   diagonalize:                             16.799    16.799   0.3% |
   rotate_psi:                             189.120   189.120   3.4% ||
  calc. matrices:                         1655.350   795.237  14.2% |-----|
   Apply H:                                860.113   841.788  15.0% |-----|
    HMM T:                                  18.326    18.326   0.3% |
  diagonalize:                             302.859   302.859   5.4% |-|
  rotate_psi:                              356.223   356.223   6.4% |--|
 Density:                                  414.950     0.007   0.0% |
  Atomic density matrices:                   1.117     1.117   0.0% |
  Mix:                                     154.386   154.386   2.8% ||
  Multipole moments:                         0.102     0.102   0.0% |
  Pseudo density:                          259.338   259.331   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              269.079     1.420   0.0% |
  Atomic:                                   41.642    21.968   0.4% |
   XC Correction:                           19.674    19.674   0.4% |
  Calculate atomic Hamiltonians:           120.752   120.752   2.2% ||
  Communicate:                               2.903     2.903   0.1% |
  Poisson:                                   0.804     0.804   0.0% |
  XC 3D grid:                              101.558   101.558   1.8% ||
 Orthonormalize:                            16.884     0.003   0.0% |
  calc_s_matrix:                             2.992     2.992   0.1% |
  inverse-cholesky:                          0.457     0.457   0.0% |
  projections:                               9.415     9.415   0.2% |
  rotate_psi_s:                              4.018     4.018   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      28.210    28.210   0.5% |
-------------------------------------------------------------------
Total:                                              5600.774 100.0%

Memory usage: 918.10 MiB
Date: Mon Mar 27 03:28:19 2023
