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

User:   lacmarco@node492.cluster
Date:   Mon Mar 27 07:46:44 2023
Arch:   x86_64
Pid:    33361
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: 174.13 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              
                          Au                   
                   Au                          
             Pd     Pd      Pd     Au          
              Au      Au     Au                
        Pd             Pd             Au       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PPd                
        Au             Pd             Pd       
                PPd    Pd       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 Pd     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 Pd     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 Pd     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 Au     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 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Pd     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 Au    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971896    6.961003   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 07:48:54  -145.265745
iter:   2 07:49:46  -143.050224  -1.27  -1.20
iter:   3 07:50:37  -139.033701  -1.65  -1.23
iter:   4 07:51:29  -136.282593  -1.39  -1.25
iter:   5 07:52:19  -125.747317  -0.83  -1.29
iter:   6 07:53:09  -121.426296  -1.11  -1.52
iter:   7 07:54:00  -116.065322  -1.83  -1.76
iter:   8 07:54:50  -113.903973  -2.20  -1.81
iter:   9 07:55:43  -112.600806  -2.15  -1.90
iter:  10 07:56:35  -112.399728  -2.24  -2.01
iter:  11 07:57:26  -112.340044c -2.70  -2.14
iter:  12 07:58:18  -112.651629  -2.83  -2.20
iter:  13 07:59:09  -112.245581  -3.15  -2.15
iter:  14 08:00:00  -112.084394  -3.40  -2.26
iter:  15 08:00:52  -112.066630c -3.11  -2.37
iter:  16 08:01:44  -111.993953c -3.54  -2.50
iter:  17 08:02:34  -111.971010c -3.97  -2.63
iter:  18 08:03:25  -111.956720c -3.64  -2.75
iter:  19 08:04:16  -111.941120c -4.08  -2.91
iter:  20 08:05:07  -111.955465c -4.30  -3.12
iter:  21 08:05:57  -111.943289c -5.09  -3.02
iter:  22 08:06:47  -111.942548c -4.82  -3.22
iter:  23 08:07:38  -111.941279c -5.35  -3.40
iter:  24 08:08:30  -111.939000c -5.39  -3.58
iter:  25 08:09:21  -111.940901c -5.82  -3.61
iter:  26 08:10:13  -111.940422c -6.44  -3.76
iter:  27 08:11:05  -111.940363c -6.41  -3.83
iter:  28 08:11:55  -111.940206c -6.13  -3.97
iter:  29 08:12:46  -111.940225c -6.78  -4.27c
iter:  30 08:13:38  -111.940603c -6.94  -4.34c
iter:  31 08:14:30  -111.940268c -7.47c -4.36c

Converged after 31 iterations.

Dipole moment: (-0.159633, 0.246452, -0.074957) |e|*Ang

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

Kinetic:       -183.889257
Potential:      +18.902908
External:        +0.000000
XC:             +56.921242
Entropy (-ST):   -2.162510
Local:           -2.793906
--------------------------
Free energy:   -113.021523
Extrapolated:  -111.940268

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38344    1.44388
  0   291     -0.35824    1.33731
  0   292     -0.35176    1.30829
  0   293     -0.28419    0.98082

  1   290     -0.36721    1.37646
  1   291     -0.32401    1.17799
  1   292     -0.30313    1.07535
  1   293     -0.27049    0.91253


Fermi level: -0.28803

No gap

Forces in eV/Ang:
  0 Pd    0.26109    0.09467    0.62837
  1 Pd    0.08248   -0.00617    0.44547
  2 Pd   -0.01722    0.03521    0.09215
  3 Pd    0.03518    0.15997   -0.02098
  4 Pd   -0.04404   -0.01273   -0.20262
  5 Pd   -0.00447    0.01187   -0.21426
  6 Pd   -0.13188    0.18245   -0.10783
  7 Pd   -0.24764    0.03862   -0.16811
  8 Pd    0.15620    0.08093   -0.00418
  9 Au    0.08268    0.07647   -0.20980
 10 Pd    0.03452   -0.02067    0.04885
 11 Pd    0.24570    0.02183   -0.08080
 12 Pd   -0.24967    0.14367   -0.16282
 13 Pd   -0.16010    0.04507   -0.07632
 14 Pd    0.15006    0.28521   -0.06343
 15 Pd   -0.02160   -0.46638   -0.27675
 16 Pd    0.18680    0.19946   -0.24215
 17 Pd    0.02393   -0.43469   -0.24643
 18 Pd   -0.08871    0.16509    0.23694
 19 Au    0.04971   -0.28274    0.50270
 20 Pd   -0.06858    0.24285    0.17309
 21 Pd    0.08416   -0.13166    0.01749
 22 Au    0.05848    0.59687    0.53983
 23 Pd    0.07289   -0.13403   -0.15602
 24 Pd   -0.02401   -0.02120    0.27742
 25 Pd   -0.09483   -0.06557   -0.01531
 26 Pd    0.05955   -0.03573   -0.04412
 27 Pd   -0.12044   -0.07750   -0.23662
 28 Pd   -0.17837   -0.23172   -0.13919
 29 Pd    0.16431   -0.34029   -0.21061
 30 Pd    0.12255   -0.03285   -0.10296
 31 Au   -0.24920    0.05952   -0.14383
 32 Pd   -0.13185   -0.12243   -0.42913
 33 Au    0.22607   -0.00009   -0.43911
 34 Pd    0.26037    0.10405   -0.23505
 35 Au   -0.07055    0.12690    0.74974
 36 Au   -0.35145   -0.17902    0.65468
 37 Au    0.03755   -0.09067    0.25223
 38 Pd   -0.13139    0.01465   -0.35873

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305756    0.009467   10.131851    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082728    2.197594   10.113561    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585677    4.033575   10.897454    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796085    1.847840   10.886141    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275243    3.662412   11.687202    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484368    1.466661   11.686038    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958707    3.315563   12.515906    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152299    1.102968   12.509878    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705603    2.939042   13.345496    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903419    0.740385   13.324934    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385683    2.562513   14.170024    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611969    0.368552   14.157059    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049513    2.212579   14.968082    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263637    0.004507   14.976732    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807573    1.860364   15.797247    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585239    3.983417   15.775914    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503495    1.485421   16.598599    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282040    3.620217   16.598171    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168192    1.115615   17.465734    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976867    3.269043   17.492310    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888293    0.757022   18.278574    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698399    2.917783   18.263013    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.593247    0.426055   19.134472    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.389520    2.551177   19.064887    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866911    4.394303   10.096756    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.654661    6.588077   10.067483    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.388186    6.224693   10.883827    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.062435    5.854147   11.683802    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748891    5.472357   12.512770    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.501246    5.095131   13.324853    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189319    4.759507   14.154844    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.639224    6.600586   14.969981    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.856127    4.384180   14.941452    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.404838    6.228256   15.759679    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100517    5.872303   16.599309    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.759673    5.508219   17.517013    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.449670    5.111258   18.326732    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.180818    4.753725   19.105713    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.958756    6.962468   19.044616    ( 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 08:15:47  -137.881869  -1.19
iter:   2 08:16:40  -239.415570  -0.42  -1.49
iter:   3 08:17:32  -125.942516  -1.25  -1.16
iter:   4 08:18:23  -114.302079  -1.77  -1.75
iter:   5 08:19:15  -112.766373  -2.29  -2.12
iter:   6 08:20:07  -112.630284  -2.96  -2.29
iter:   7 08:20:57  -112.584470c -3.00  -2.33
iter:   8 08:21:48  -112.342116c -3.79  -2.38
iter:   9 08:22:37  -112.296140c -3.24  -2.60
iter:  10 08:23:28  -112.273356c -3.80  -2.78
iter:  11 08:24:20  -112.269263c -4.49  -2.93
iter:  12 08:25:11  -112.266212c -4.59  -2.98
iter:  13 08:26:00  -112.318125c -4.38  -3.05
iter:  14 08:26:50  -112.264211c -4.43  -2.85
iter:  15 08:27:41  -112.264336c -5.19  -3.27
iter:  16 08:28:31  -112.262999c -5.00  -3.42
iter:  17 08:29:20  -112.263351c -5.19  -3.60
iter:  18 08:30:11  -112.263099c -5.68  -3.72
iter:  19 08:31:03  -112.261956c -5.88  -3.76
iter:  20 08:31:54  -112.263702c -6.13  -3.74
iter:  21 08:32:45  -112.262491c -6.21  -3.80
iter:  22 08:33:35  -112.262568c -6.29  -3.99
iter:  23 08:34:26  -112.262505c -6.53  -4.05c
iter:  24 08:35:17  -112.262380c -6.66  -4.22c
iter:  25 08:36:10  -112.262522c -7.11  -4.46c
iter:  26 08:37:00  -112.262286c -7.16  -4.54c
iter:  27 08:37:51  -112.262621c -7.40c -4.54c

Converged after 27 iterations.

Dipole moment: (1.155221, -0.014223, -0.057254) |e|*Ang

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

Kinetic:       -193.071438
Potential:      +26.747794
External:        +0.000000
XC:             +57.948272
Entropy (-ST):   -2.165358
Local:           -2.804570
--------------------------
Free energy:   -113.345300
Extrapolated:  -112.262621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38901    1.41854
  0   291     -0.37134    1.34305
  0   292     -0.35910    1.28797
  0   293     -0.29826    0.99216

  1   290     -0.37260    1.34863
  1   291     -0.33261    1.16245
  1   292     -0.31380    1.06974
  1   293     -0.28302    0.91618


Fermi level: -0.29983

No gap

Forces in eV/Ang:
  0 Pd    0.15189    0.03862    0.30230
  1 Pd    0.08180    0.01981    0.23043
  2 Pd    0.01273    0.02591   -0.02502
  3 Pd    0.06680    0.07705   -0.01148
  4 Pd   -0.05378   -0.01633   -0.17425
  5 Pd   -0.07941    0.04722   -0.14252
  6 Pd   -0.10026   -0.00833   -0.01290
  7 Pd   -0.07675    0.01564    0.11686
  8 Pd    0.04903   -0.04840   -0.10520
  9 Au   -0.00716   -0.00279   -0.02497
 10 Pd    0.05538   -0.03176   -0.18359
 11 Pd    0.06784    0.02521   -0.19117
 12 Pd    0.00227   -0.01616   -0.09602
 13 Pd   -0.00340    0.01829   -0.12210
 14 Pd   -0.09037   -0.00127   -0.05730
 15 Pd   -0.03907    0.15617    0.02778
 16 Pd    0.01285   -0.08267   -0.02222
 17 Pd    0.03240    0.12553    0.02504
 18 Pd    0.08591   -0.00068    0.06222
 19 Au    0.02240    0.05156    0.19548
 20 Pd    0.10461   -0.13783    0.03502
 21 Pd    0.03890   -0.02310   -0.01288
 22 Au   -0.15677   -0.02552    0.14483
 23 Pd    0.10628    0.04693   -0.06926
 24 Pd   -0.01325   -0.04160    0.07686
 25 Pd    0.03650   -0.06268    0.01669
 26 Pd    0.01162    0.00943   -0.07499
 27 Pd   -0.16094   -0.06042   -0.11966
 28 Pd   -0.03054    0.03928   -0.04645
 29 Pd    0.04587   -0.03768   -0.11351
 30 Pd    0.04715   -0.01114   -0.13536
 31 Au   -0.03094   -0.04191    0.05999
 32 Pd   -0.02384   -0.03333    0.03059
 33 Au   -0.05733   -0.03670    0.20685
 34 Pd    0.01532   -0.08030   -0.02414
 35 Au    0.07519   -0.06092    0.21508
 36 Au    0.06426    0.08991    0.13029
 37 Au   -0.11185    0.04701   -0.07230
 38 Pd   -0.14992    0.01645   -0.12356

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327992    0.015648   10.178133    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093619    2.199744   10.148215    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586812    4.037194   10.896310    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804380    1.859633   10.884437    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268272    3.660307   11.663499    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475204    1.472282   11.665746    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944784    3.318011   12.512421    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138907    1.105477   12.520106    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714121    2.935017   13.333389    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.904141    0.741491   13.318167    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392659    2.558496   14.149942    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.624307    0.371842   14.133693    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045118    2.213409   14.954067    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260264    0.007439   14.961347    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800036    1.865536   15.789512    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580368    3.992580   15.773931    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508447    1.479685   16.591543    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286191    3.626467   16.596441    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176363    1.118615   17.477266    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.980355    3.269668   17.524034    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898976    0.745789   18.285805    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704416    2.912687   18.261866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.576411    0.434264   19.161098    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.403032    2.554045   19.054059    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864948    4.389151   10.110716    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657067    6.579688   10.069106    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.390625    6.225105   10.874430    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.041787    5.845793   11.665708    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742074    5.472529   12.504864    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.509555    5.084479   13.307947    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196995    4.757621   14.137447    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.631041    6.596904   14.974160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850943    4.378086   14.936949    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.402497    6.224058   15.775145    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.107123    5.865061   16.592167    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766956    5.503618   17.555584    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.450466    5.118202   18.353835    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.168729    4.757410   19.102147    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.939164    6.964622   19.023800    ( 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 08:39:06  -117.718487  -1.87
iter:   2 08:39:57  -148.640390  -1.24  -1.84
iter:   3 08:40:48  -116.243914  -1.89  -1.47
iter:   4 08:41:38  -112.644349  -2.37  -2.03
iter:   5 08:42:29  -112.419219  -3.06  -2.52
iter:   6 08:43:20  -112.382009c -3.53  -2.69
iter:   7 08:44:12  -112.389185c -4.15  -2.87
iter:   8 08:45:02  -112.358835c -4.18  -2.82
iter:   9 08:45:52  -112.357514c -4.37  -2.99
iter:  10 08:46:43  -112.350153c -4.75  -3.08
iter:  11 08:47:34  -112.347825c -5.14  -3.24
iter:  12 08:48:26  -112.346164c -5.03  -3.36
iter:  13 08:49:19  -112.352623c -5.21  -3.54
iter:  14 08:50:12  -112.345487c -5.26  -3.42
iter:  15 08:51:03  -112.346170c -5.69  -3.35
iter:  16 08:51:56  -112.345561c -5.88  -3.67
iter:  17 08:52:47  -112.346032c -5.89  -3.78
iter:  18 08:53:40  -112.346139c -6.24  -4.02c
iter:  19 08:54:31  -112.346050c -6.22  -4.11c
iter:  20 08:55:21  -112.345337c -6.55  -4.20c
iter:  21 08:56:14  -112.345865c -6.94  -4.15c
iter:  22 08:57:06  -112.345498c -7.13  -4.37c
iter:  23 08:57:58  -112.345786c -7.23  -4.40c
iter:  24 08:58:50  -112.345801c -7.41c -4.63c

Converged after 24 iterations.

Dipole moment: (1.024559, -0.687696, 0.016375) |e|*Ang

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

Kinetic:       -194.308754
Potential:      +27.707695
External:        +0.000000
XC:             +58.121113
Entropy (-ST):   -2.158186
Local:           -2.786762
--------------------------
Free energy:   -113.424894
Extrapolated:  -112.345801

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39524    1.41023
  0   291     -0.38111    1.34979
  0   292     -0.36506    1.27752
  0   293     -0.30819    1.00063

  1   290     -0.37497    1.32256
  1   291     -0.34010    1.15880
  1   292     -0.32269    1.07301
  1   293     -0.28997    0.90974


Fermi level: -0.30807

No gap

Forces in eV/Ang:
  0 Pd    0.08254    0.01106    0.09529
  1 Pd    0.06207   -0.01865    0.08670
  2 Pd    0.00607    0.03162   -0.08043
  3 Pd    0.03142    0.00904   -0.00646
  4 Pd   -0.04971   -0.02037   -0.14250
  5 Pd   -0.03942    0.03188   -0.12544
  6 Pd    0.00570   -0.01771    0.06680
  7 Pd    0.00703   -0.00956    0.14414
  8 Pd   -0.01797    0.00309   -0.02054
  9 Au   -0.01203   -0.03453    0.01660
 10 Pd   -0.01925    0.05661   -0.05395
 11 Pd   -0.05614   -0.01899   -0.01927
 12 Pd    0.03357   -0.02741    0.05519
 13 Pd    0.02692   -0.02525   -0.02346
 14 Pd   -0.04795   -0.06218   -0.01418
 15 Pd    0.00808    0.08215    0.02693
 16 Pd   -0.02348   -0.06267   -0.01785
 17 Pd    0.01698    0.06939   -0.04090
 18 Pd    0.10243   -0.03178   -0.04614
 19 Au    0.02596    0.00927    0.07750
 20 Pd    0.03748   -0.07311   -0.00651
 21 Pd    0.06264   -0.01506   -0.03203
 22 Au   -0.06676   -0.01355    0.05630
 23 Pd    0.01549    0.00888   -0.04815
 24 Pd    0.00084   -0.02311    0.00574
 25 Pd    0.08512   -0.02112    0.03566
 26 Pd   -0.03348    0.02947   -0.09793
 27 Pd   -0.09624   -0.05870   -0.05267
 28 Pd   -0.00852    0.04911    0.03465
 29 Pd    0.02314    0.08519    0.02264
 30 Pd   -0.06480    0.05406   -0.04006
 31 Au    0.00138   -0.03418    0.03546
 32 Pd    0.01605   -0.00413    0.06981
 33 Au   -0.00816    0.01155    0.01579
 34 Pd    0.00759   -0.04155   -0.03260
 35 Au    0.03588   -0.03897    0.07488
 36 Au    0.03505    0.03007    0.08028
 37 Au   -0.06468    0.06547   -0.04748
 38 Pd   -0.12428    0.01518   -0.03842

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.350928    0.020428   10.214985    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107703    2.197517   10.177908    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587940    4.043653   10.884516    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812364    1.866671   10.882648    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257812    3.656328   11.631456    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466027    1.479196   11.637345    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939612    3.318056   12.520405    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132873    1.105252   12.543934    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715863    2.935024   13.326147    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903415    0.737356   13.316221    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392382    2.565667   14.135463    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.622395    0.370242   14.122077    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.046149    2.211003   14.956164    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261572    0.005004   14.951788    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791746    1.860732   15.784069    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579760    4.003287   15.774450    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508481    1.470254   16.583840    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290448    3.634577   16.586909    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193927    1.116486   17.476534    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.986053    3.268267   17.551947    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907575    0.733385   18.289069    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.716984    2.907254   18.256732    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.561141    0.441321   19.184443    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.410701    2.554927   19.041352    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864167    4.383645   10.119229    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669976    6.572934   10.074982    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.386913    6.229404   10.855725    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.018778    5.833127   11.649020    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736575    5.477670   12.506081    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517655    5.090417   13.303549    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190873    4.764977   14.124372    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.625852    6.591047   14.979473    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850276    4.374105   14.941606    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.402888    6.224441   15.778009    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.113289    5.857360   16.582237    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.774155    5.497442   17.588027    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.452359    5.123227   18.382273    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.155133    4.767758   19.096349    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.912065    6.967838   19.007091    ( 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 09:00:07  -114.403468  -2.06
iter:   2 09:00:59  -131.148171  -1.62  -2.06
iter:   3 09:01:51  -114.003048  -2.19  -1.63
iter:   4 09:02:43  -112.474141  -2.73  -2.18
iter:   5 09:03:37  -112.420289  -3.41  -2.75
iter:   6 09:04:28  -112.406120c -4.15  -2.90
iter:   7 09:05:20  -112.403254c -4.53  -3.03
iter:   8 09:06:14  -112.391555c -4.27  -3.07
iter:   9 09:07:10  -112.397033c -5.07  -3.32
iter:  10 09:08:04  -112.389574c -5.07  -3.27
iter:  11 09:09:00  -112.389964c -5.48  -3.44
iter:  12 09:09:56  -112.389889c -5.18  -3.57
iter:  13 09:10:49  -112.389724c -5.75  -3.67
iter:  14 09:11:43  -112.389874c -5.82  -3.74
iter:  15 09:12:38  -112.389186c -6.09  -3.99
iter:  16 09:13:33  -112.390317c -6.20  -3.95
iter:  17 09:14:27  -112.389929c -6.75  -4.09c
iter:  18 09:15:22  -112.389954c -6.83  -4.24c
iter:  19 09:16:18  -112.389995c -6.93  -4.31c
iter:  20 09:17:12  -112.389873c -7.17  -4.40c
iter:  21 09:18:06  -112.389772c -7.28  -4.55c
iter:  22 09:19:01  -112.390205c -7.49c -4.68c

Converged after 22 iterations.

Dipole moment: (0.614242, -1.150965, 0.070897) |e|*Ang

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

Kinetic:       -194.941601
Potential:      +28.147935
External:        +0.000000
XC:             +58.248758
Entropy (-ST):   -2.144557
Local:           -2.773018
--------------------------
Free energy:   -113.462483
Extrapolated:  -112.390205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40423    1.40747
  0   291     -0.39303    1.35973
  0   292     -0.37123    1.26135
  0   293     -0.31788    1.00081

  1   290     -0.38107    1.30659
  1   291     -0.34843    1.15236
  1   292     -0.33330    1.07776
  1   293     -0.29839    0.90366


Fermi level: -0.31772

No gap

Forces in eV/Ang:
  0 Pd    0.03855   -0.00419   -0.04187
  1 Pd    0.03148   -0.05362   -0.00788
  2 Pd   -0.00690    0.02492   -0.04656
  3 Pd    0.00284   -0.02216   -0.00358
  4 Pd   -0.02862   -0.01977   -0.05843
  5 Pd    0.01714   -0.00230   -0.03572
  6 Pd    0.03056    0.00518    0.09681
  7 Pd    0.01799    0.00542    0.07103
  8 Pd   -0.01747    0.03833    0.01204
  9 Au   -0.00557   -0.00390    0.02074
 10 Pd   -0.05396    0.03948   -0.00112
 11 Pd   -0.03376    0.03156   -0.02074
 12 Pd    0.01973    0.01468    0.08702
 13 Pd   -0.02220   -0.02185    0.02513
 14 Pd    0.00268   -0.02407    0.01949
 15 Pd    0.01743   -0.01025    0.02976
 16 Pd    0.01181   -0.00882   -0.01394
 17 Pd    0.00030   -0.00654   -0.02166
 18 Pd    0.01765   -0.03364   -0.05461
 19 Au    0.02050    0.00493    0.01274
 20 Pd    0.00063   -0.01566   -0.02192
 21 Pd    0.03553   -0.00825   -0.04392
 22 Au   -0.03158   -0.00080   -0.02007
 23 Pd   -0.00923   -0.02154   -0.05688
 24 Pd    0.01361    0.00284   -0.01348
 25 Pd    0.05836    0.00874    0.01788
 26 Pd   -0.02398    0.02479   -0.07721
 27 Pd   -0.02916   -0.02563    0.00298
 28 Pd    0.00094   -0.00335    0.03009
 29 Pd   -0.03662    0.05958   -0.01243
 30 Pd   -0.02863    0.00047   -0.00951
 31 Au    0.02432   -0.03718    0.02256
 32 Pd    0.00801   -0.00672    0.07008
 33 Au    0.00128    0.02590    0.02053
 34 Pd    0.01298   -0.00251   -0.00808
 35 Au   -0.01714   -0.00376   -0.00066
 36 Au   -0.00372    0.00185    0.01222
 37 Au   -0.00867    0.02686   -0.03446
 38 Pd   -0.02706    0.01115   -0.01184

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.363319    0.021644   10.222806    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115898    2.190312   10.187209    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587362    4.048615   10.876194    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815288    1.866721   10.881609    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251197    3.652716   11.614667    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465443    1.480882   11.624629    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940773    3.319272   12.534045    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132151    1.106289   12.558738    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715144    2.939660   13.324871    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.902738    0.736317   13.317492    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386149    2.571643   14.130186    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619452    0.374549   14.114170    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048085    2.212772   14.966040    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.258272    0.002107   14.951314    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789808    1.857677   15.784587    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581303    4.004502   15.777886    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510890    1.466880   16.579416    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291819    3.635474   16.581805    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200389    1.112241   17.470949    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.990295    3.268405   17.563336    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910500    0.727922   18.287898    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724820    2.904374   18.249886    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.552130    0.444250   19.190074    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.412684    2.552456   19.029985    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865539    4.382335   10.121105    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680213    6.571712   10.078598    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383457    6.233464   10.840897    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.007977    5.826288   11.643794    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734619    5.477916   12.509101    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515558    5.097597   13.298719    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.187101    4.766105   14.118407    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.626777    6.584685   14.983773    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850396    4.371577   14.950609    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.403099    6.227391   15.782675    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.117270    5.854829   16.578176    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.774052    5.495386   17.599636    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.451899    5.125056   18.393284    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.150021    4.773546   19.090597    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.900914    6.970184   18.999420    ( 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 09:20:22  -112.848803  -2.62
iter:   2 09:21:14  -119.802926  -2.14  -2.34
iter:   3 09:22:08  -112.825667  -2.64  -1.80
iter:   4 09:23:03  -112.444327  -3.30  -2.48
iter:   5 09:23:56  -112.408167  -3.96  -3.02
iter:   6 09:24:48  -112.406568c -4.73  -3.30
iter:   7 09:25:41  -112.404779c -5.04  -3.39
iter:   8 09:26:35  -112.402553c -5.08  -3.50
iter:   9 09:27:30  -112.405039c -5.54  -3.58
iter:  10 09:28:24  -112.404170c -5.75  -3.66
iter:  11 09:29:18  -112.402554c -5.95  -3.76
iter:  12 09:30:11  -112.403661c -5.85  -3.86
iter:  13 09:31:05  -112.403602c -6.39  -4.02c
iter:  14 09:32:00  -112.403217c -6.50  -4.12c
iter:  15 09:32:55  -112.403689c -6.54  -4.31c
iter:  16 09:33:51  -112.403203c -6.92  -4.25c
iter:  17 09:34:45  -112.402992c -7.16  -4.54c
iter:  18 09:35:41  -112.403279c -7.57c -4.56c

Converged after 18 iterations.

Dipole moment: (0.266271, -1.211793, 0.079511) |e|*Ang

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

Kinetic:       -195.155229
Potential:      +28.293970
External:        +0.000000
XC:             +58.293496
Entropy (-ST):   -2.139369
Local:           -2.765831
--------------------------
Free energy:   -113.472964
Extrapolated:  -112.403279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40923    1.40707
  0   291     -0.39852    1.36145
  0   292     -0.37478    1.25418
  0   293     -0.32231    0.99751

  1   290     -0.38556    1.30386
  1   291     -0.35343    1.15195
  1   292     -0.33939    1.08271
  1   293     -0.30268    0.89972


Fermi level: -0.32281

No gap

Forces in eV/Ang:
  0 Pd    0.02184   -0.00906   -0.04171
  1 Pd    0.02196   -0.03202   -0.00668
  2 Pd   -0.01324   -0.00131   -0.02180
  3 Pd   -0.00155   -0.00358    0.00515
  4 Pd    0.00058   -0.01308   -0.01484
  5 Pd    0.03051   -0.01102   -0.00702
  6 Pd    0.01587   -0.00262    0.02571
  7 Pd    0.00850    0.00413    0.01469
  8 Pd   -0.01383    0.02852    0.00734
  9 Au   -0.00520    0.01813    0.02640
 10 Pd   -0.02395    0.02411    0.00501
 11 Pd   -0.02283    0.01876   -0.00978
 12 Pd    0.00003   -0.00755    0.06280
 13 Pd   -0.01204   -0.01077    0.01959
 14 Pd    0.01825   -0.00716    0.01339
 15 Pd    0.02079   -0.01955    0.01925
 16 Pd    0.01147   -0.00402   -0.01372
 17 Pd   -0.00314   -0.00577   -0.00333
 18 Pd   -0.00599   -0.01895   -0.02934
 19 Au   -0.00114   -0.01002    0.00495
 20 Pd   -0.02836    0.01117   -0.00652
 21 Pd    0.01397   -0.00010   -0.02246
 22 Au   -0.00215    0.00707   -0.02201
 23 Pd   -0.00911   -0.01836   -0.03514
 24 Pd    0.00140    0.00198    0.00022
 25 Pd    0.01187    0.01386    0.00296
 26 Pd    0.00442    0.01137   -0.04011
 27 Pd    0.01199   -0.00209   -0.00239
 28 Pd   -0.00859   -0.00371    0.01936
 29 Pd   -0.01499    0.03359   -0.01473
 30 Pd   -0.04060   -0.00130    0.00960
 31 Au    0.00829   -0.02123   -0.00308
 32 Pd    0.01289    0.00319    0.05732
 33 Au    0.02543   -0.00216   -0.01137
 34 Pd   -0.01220    0.00611    0.00389
 35 Au   -0.01020    0.01119   -0.01259
 36 Au   -0.02368   -0.01096   -0.00490
 37 Au    0.00663    0.00038   -0.02116
 38 Pd    0.00745    0.01864    0.00593

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.371119    0.020984   10.221505    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.122018    2.183940   10.190756    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585399    4.049971   10.870473    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816422    1.866884   10.881990    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249041    3.649708   11.606414    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468999    1.480176   11.618818    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942606    3.319107   12.541275    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132589    1.107233   12.565931    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713287    2.944641   13.324757    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901736    0.738574   13.321479    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381474    2.576628   14.128042    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.615742    0.378452   14.109275    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048635    2.211904   14.977098    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.255745   -0.000132   14.953021    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791175    1.855705   15.786158    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584456    4.003300   15.781767    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513212    1.464647   16.576002    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292017    3.635939   16.579999    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202145    1.108350   17.465646    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.991455    3.267296   17.568810    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907980    0.726965   18.286956    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.729365    2.903374   18.244705    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.548183    0.445960   19.189744    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.412721    2.549511   19.021295    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865972    4.381886   10.122293    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685047    6.572860   10.080186    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383227    6.236301   10.830417    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005441    5.823585   11.640961    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.732557    5.477862   12.512424    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.513361    5.104230   13.294566    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180350    4.766333   14.117139    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.627899    6.579590   14.984919    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.852159    4.371120   14.961572    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.406491    6.227564   15.783602    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.116689    5.854363   16.577352    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.773231    5.495943   17.602818    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.448831    5.124636   18.396801    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.148643    4.775614   19.085442    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.897582    6.973679   18.997205    ( 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 09:37:01  -112.735078  -2.95
iter:   2 09:37:55  -118.475762  -2.26  -2.39
iter:   3 09:38:50  -112.704853  -2.76  -1.84
iter:   4 09:39:45  -112.427766  -3.44  -2.57
iter:   5 09:40:40  -112.409656  -4.17  -3.21
iter:   6 09:41:35  -112.409911c -5.08  -3.42
iter:   7 09:42:30  -112.409726c -5.31  -3.53
iter:   8 09:43:25  -112.407641c -5.39  -3.69
iter:   9 09:44:20  -112.408337c -5.80  -3.74
iter:  10 09:45:15  -112.408408c -6.21  -3.97
iter:  11 09:46:10  -112.408395c -6.32  -4.03c
iter:  12 09:47:04  -112.408643c -6.24  -4.11c
iter:  13 09:47:59  -112.408296c -6.56  -4.17c
iter:  14 09:48:56  -112.408450c -7.02  -4.38c
iter:  15 09:49:47  -112.407945c -6.89  -4.38c
iter:  16 09:50:40  -112.408036c -7.19  -4.45c
iter:  17 09:51:37  -112.408030c -7.65c -4.62c

Converged after 17 iterations.

Dipole moment: (0.070114, -1.189518, 0.078554) |e|*Ang

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

Kinetic:       -195.123707
Potential:      +28.248120
External:        +0.000000
XC:             +58.301398
Entropy (-ST):   -2.137408
Local:           -2.765138
--------------------------
Free energy:   -113.476734
Extrapolated:  -112.408030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41103    1.40806
  0   291     -0.39970    1.35977
  0   292     -0.37536    1.24952
  0   293     -0.32337    0.99498

  1   290     -0.38750    1.30555
  1   291     -0.35477    1.15080
  1   292     -0.34193    1.08756
  1   293     -0.30397    0.89830


Fermi level: -0.32438

No gap

Forces in eV/Ang:
  0 Pd    0.01076   -0.00870   -0.01200
  1 Pd    0.00837   -0.00499    0.00734
  2 Pd    0.00065   -0.00828    0.00294
  3 Pd    0.00936    0.00058    0.01578
  4 Pd    0.00996    0.00612    0.01050
  5 Pd    0.01519   -0.00360    0.01058
  6 Pd   -0.01288    0.00914    0.01105
  7 Pd   -0.00330    0.00125   -0.01174
  8 Pd    0.00113    0.01601    0.00682
  9 Au   -0.00613    0.01710    0.00209
 10 Pd    0.00609   -0.00005    0.00312
 11 Pd    0.00722    0.00398   -0.00678
 12 Pd   -0.00942    0.00350    0.00593
 13 Pd   -0.01461   -0.00863   -0.00172
 14 Pd    0.01579   -0.00148    0.00903
 15 Pd    0.01687   -0.01016   -0.00922
 16 Pd    0.00524    0.00138   -0.01598
 17 Pd   -0.00327   -0.01023    0.00693
 18 Pd   -0.01891   -0.00432   -0.00110
 19 Au   -0.00570   -0.00652    0.00630
 20 Pd   -0.01261    0.01002    0.00019
 21 Pd   -0.01668   -0.00049   -0.00107
 22 Au    0.00361   -0.00576   -0.01979
 23 Pd    0.00020   -0.00165   -0.01195
 24 Pd   -0.00035    0.00068    0.01300
 25 Pd   -0.00594    0.00533    0.01545
 26 Pd    0.01251   -0.00270   -0.00186
 27 Pd    0.01535    0.00996    0.00753
 28 Pd   -0.01314   -0.00081    0.00136
 29 Pd   -0.00048    0.00147   -0.01803
 30 Pd    0.00642   -0.01173    0.00329
 31 Au    0.01415   -0.00891   -0.00426
 32 Pd   -0.01360   -0.00344    0.01325
 33 Au   -0.00063   -0.00146   -0.01971
 34 Pd   -0.00892    0.00332    0.01394
 35 Au   -0.01659    0.00455   -0.00722
 36 Au   -0.00558   -0.00053   -0.00828
 37 Au    0.00144   -0.00387   -0.00838
 38 Pd    0.01676    0.01159    0.00808

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.799    18.799   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     92.436    92.436   1.2% |
Hamiltonian:                                15.611     0.088   0.0% |
 Atomic:                                     3.262     2.166   0.0% |
  XC Correction:                             1.096     1.096   0.0% |
 Calculate atomic Hamiltonians:              7.380     7.380   0.1% |
 Communicate:                                0.172     0.172   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 4.646     4.646   0.1% |
LCAO initialization:                        66.975     0.399   0.0% |
 LCAO eigensolver:                           5.322     0.002   0.0% |
  Calculate projections:                     0.050     0.050   0.0% |
  DenseAtomicCorrection:                     0.042     0.042   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.352     0.352   0.0% |
  Potential matrix:                          4.834     4.834   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              59.800    59.800   0.8% |
 Set positions (LCAO WFS):                   1.455     0.404   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.656     0.656   0.0% |
  ST tci:                                    0.307     0.307   0.0% |
  mktci:                                     0.086     0.086   0.0% |
PWDescriptor:                                0.426     0.426   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                7278.022   224.479   3.0% ||
 Davidson:                                6220.471  1290.691  17.2% |------|
  Apply H:                                 537.818   527.045   7.0% |--|
   HMM T:                                   10.773    10.773   0.1% |
  Subspace diag:                          1049.813     0.041   0.0% |
   calc_h_matrix:                          734.772   192.585   2.6% ||
    Apply H:                               542.187   530.544   7.1% |--|
     HMM T:                                 11.643    11.643   0.2% |
   diagonalize:                             19.069    19.069   0.3% |
   rotate_psi:                             295.931   295.931   3.9% |-|
  calc. matrices:                         2290.288  1210.954  16.1% |-----|
   Apply H:                               1079.334  1057.488  14.1% |-----|
    HMM T:                                  21.846    21.846   0.3% |
  diagonalize:                             454.939   454.939   6.1% |-|
  rotate_psi:                              596.921   596.921   7.9% |--|
 Density:                                  476.194     0.007   0.0% |
  Atomic density matrices:                   1.457     1.457   0.0% |
  Mix:                                     183.951   183.951   2.4% ||
  Multipole moments:                         0.135     0.135   0.0% |
  Pseudo density:                          290.642   290.636   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              332.633     1.590   0.0% |
  Atomic:                                   68.312    45.416   0.6% |
   XC Correction:                           22.896    22.896   0.3% |
  Calculate atomic Hamiltonians:           157.158   157.158   2.1% ||
  Communicate:                               4.868     4.868   0.1% |
  Poisson:                                   1.205     1.205   0.0% |
  XC 3D grid:                               99.501    99.501   1.3% ||
 Orthonormalize:                            24.245     0.003   0.0% |
  calc_s_matrix:                             4.161     4.161   0.1% |
  inverse-cholesky:                          0.401     0.401   0.0% |
  projections:                              13.152    13.152   0.2% |
  rotate_psi_s:                              6.529     6.529   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.645    36.645   0.5% |
-------------------------------------------------------------------
Total:                                              7508.944 100.0%

Memory usage: 935.03 MiB
Date: Mon Mar 27 09:51:53 2023
