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

User:   lacmarco@node055.cluster
Date:   Sat Mar 25 01:41:55 2023
Arch:   x86_64
Pid:    58706
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: 172.02 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PAu                         
              Au             Pd    Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PPd             Au             
           Pd             Pd                   
                   AAu    Pd                   
              Pd    Pd       Pd    Pd          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:43:59  -140.514452
iter:   2 01:44:43  -131.777374  -1.32  -1.21
iter:   3 01:45:27  -142.205546  -1.44  -1.26
iter:   4 01:46:09  -128.356077  -1.32  -1.23
iter:   5 01:46:52  -120.262000  -0.64  -1.33
iter:   6 01:47:34  -113.952025  -1.65  -1.69
iter:   7 01:48:17  -111.101963  -2.04  -1.79
iter:   8 01:49:14  -110.663591  -2.00  -1.84
iter:   9 01:49:58  -109.747533  -2.41  -1.92
iter:  10 01:50:43  -108.937850  -2.39  -2.00
iter:  11 01:51:28  -108.896044  -2.89  -2.13
iter:  12 01:52:02  -108.752903c -3.05  -2.21
iter:  13 01:52:36  -108.840705c -3.40  -2.31
iter:  14 01:53:11  -108.584587c -3.04  -2.34
iter:  15 01:53:45  -108.525665  -3.36  -2.51
iter:  16 01:54:20  -108.517780c -3.79  -2.77
iter:  17 01:55:09  -108.506900c -4.22  -2.84
iter:  18 01:55:52  -108.509581c -4.36  -2.95
iter:  19 01:56:51  -108.502372c -4.64  -2.94
iter:  20 01:57:41  -108.504314c -4.92  -3.02
iter:  21 01:58:35  -108.502944c -5.12  -3.03
iter:  22 01:59:27  -108.502524c -4.90  -3.09
iter:  23 02:00:16  -108.503381c -5.45  -3.19
iter:  24 02:01:09  -108.504613c -5.11  -3.25
iter:  25 02:02:00  -108.503470c -5.08  -3.27
iter:  26 02:02:50  -108.502652c -5.97  -3.62
iter:  27 02:03:41  -108.501938c -5.27  -3.75
iter:  28 02:04:25  -108.501917c -6.21  -4.15c
iter:  29 02:05:07  -108.501942c -6.86  -4.40c
iter:  30 02:05:50  -108.502046c -7.01  -4.48c
iter:  31 02:06:36  -108.501895c -7.51c -4.60c

Converged after 31 iterations.

Dipole moment: (1.507581, -0.078649, -0.041815) |e|*Ang

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

Kinetic:       -177.546683
Potential:      +18.708541
External:        +0.000000
XC:             +54.103404
Entropy (-ST):   -2.118347
Local:           -2.707983
--------------------------
Free energy:   -109.561069
Extrapolated:  -108.501895

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.48998    1.42907
  0   283     -0.45192    1.26222
  0   284     -0.42161    1.11640
  0   285     -0.40298    1.02376

  1   282     -0.48452    1.40656
  1   283     -0.43502    1.18190
  1   284     -0.41283    1.07291
  1   285     -0.40175    1.01761


Fermi level: -0.39823

No gap

Forces in eV/Ang:
  0 Pd    0.25172    0.05876    0.60405
  1 Pd    0.18775   -0.10519    0.35289
  2 Pd   -0.22618    0.00219   -0.13232
  3 Pd   -0.02784    0.10934    0.10946
  4 Au    0.20005   -0.05744   -0.95085
  5 Pd   -0.13444   -0.15984   -0.50159
  6 Pd    0.06075   -0.06274   -0.15251
  7 Pd    0.08466   -0.22081   -0.15878
  8 Pd   -0.23215   -0.04489   -0.18615
  9 Pd   -0.21168    0.15274   -0.06530
 10 Au    0.14594   -0.14591    0.36828
 11 Au    0.01021    0.01985    0.01609
 12 Pd   -0.01406   -0.28782   -0.20597
 13 Pd    0.18860   -0.03734    0.06967
 14 Pd   -0.08002   -0.22206   -0.13576
 15 Pd    0.08970    0.13455    0.06370
 16 Pd    0.14655   -0.21940    0.08270
 17 Pd    0.09507    0.12917    0.03617
 18 Pd    0.05070   -0.19258    0.17356
 19 Au   -0.19455   -0.02123    0.74629
 20 Pd   -0.03840   -0.31632   -0.04717
 21 Au   -0.14588    0.04518    0.43635
 22 Pd    0.02508   -0.20815   -0.19134
 23 Au    0.11415   -0.00814    0.09064
 24 Pd    0.02146    0.00437    0.30027
 25 Pd   -0.03075    0.02405    0.10915
 26 Pd   -0.09868    0.17584   -0.28767
 27 Pd    0.08749   -0.03717   -0.39285
 28 Pd   -0.14510    0.06232   -0.17367
 29 Au   -0.33596    0.15458    0.03482
 30 Pd    0.23468    0.08219    0.18431
 31 Pd   -0.01911    0.18971    0.07118
 32 Au    0.03524    0.13814   -0.26982
 33 Pd   -0.00676    0.00446    0.28235
 34 Pd   -0.04425    0.29131    0.29508
 35 Pd    0.13990    0.30753    0.04642
 36 Pd    0.05065    0.26417   -0.16259
 37 Pd   -0.23677   -0.00007   -0.43237

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304820    0.005876   10.129419    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093257    2.187693   10.104303    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564782    4.030274   10.875007    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789783    1.842778   10.899185    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.299653    3.657943   11.612379    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471372    1.449491   11.657306    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977973    3.291044   12.511438    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.185531    1.077025   12.510812    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.666769    2.926460   13.327300    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.873983    0.748011   13.339384    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.396827    2.549990   14.201968    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588421    0.368353   14.166749    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073075    2.169430   14.963769    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298509   -0.003734   14.991333    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784566    1.809637   15.790014    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596370    4.043511   15.809960    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499471    1.443535   16.631086    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289156    3.676604   16.626433    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182135    1.079848   17.459397    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.952443    3.295195   17.516670    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891312    0.701105   18.256549    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.675395    2.935468   18.304902    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589908    0.345554   19.061358    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.393648    2.563767   19.089555    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871460    4.396860   10.099041    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661072    6.597041   10.079929    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372365    6.245852   10.859472    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.083231    5.858182   11.668179    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752221    5.501762   12.509323    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.451221    5.144619   13.349397    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.200533    4.771012   14.183571    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662236    6.613607   14.991484    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.872838    4.410238   14.957384    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381557    6.228713   15.831825    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.070056    5.891029   16.652324    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.780721    5.526283   17.446683    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.489882    5.155578   18.245008    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.153389    4.762786   19.037254    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:07:58  -119.773027  -1.33
iter:   2 02:08:42  -171.314739  -0.90  -1.69
iter:   3 02:09:24  -114.586057  -1.47  -1.31
iter:   4 02:10:08  -109.987547  -2.03  -1.93
iter:   5 02:10:50  -109.243228  -2.73  -2.24
iter:   6 02:11:34  -108.921165  -2.57  -2.36
iter:   7 02:12:17  -108.872606  -3.63  -2.56
iter:   8 02:12:59  -108.955728c -3.57  -2.64
iter:   9 02:13:42  -108.846434c -3.69  -2.52
iter:  10 02:14:24  -108.810957c -4.01  -2.75
iter:  11 02:15:07  -108.807775c -4.63  -2.98
iter:  12 02:15:50  -108.804617c -4.67  -3.03
iter:  13 02:16:35  -108.803075c -4.43  -3.12
iter:  14 02:17:19  -108.803286c -4.96  -3.31
iter:  15 02:18:02  -108.808385c -4.99  -3.34
iter:  16 02:18:45  -108.802577c -5.42  -3.31
iter:  17 02:19:29  -108.802872c -5.12  -3.56
iter:  18 02:20:12  -108.802788c -5.51  -3.71
iter:  19 02:20:57  -108.802632c -6.08  -3.80
iter:  20 02:21:41  -108.802410c -6.09  -3.85
iter:  21 02:22:25  -108.802053c -6.15  -3.99
iter:  22 02:23:09  -108.802771c -6.68  -4.07c
iter:  23 02:23:52  -108.802123c -6.57  -3.94
iter:  24 02:24:37  -108.802186c -6.64  -4.19c
iter:  25 02:25:21  -108.802253c -6.97  -4.35c
iter:  26 02:26:04  -108.802304c -6.89  -4.50c
iter:  27 02:26:49  -108.802331c -7.35  -4.62c
iter:  28 02:27:34  -108.802050c -7.26  -4.67c
iter:  29 02:28:14  -108.802281c -7.44c -4.25c

Converged after 29 iterations.

Dipole moment: (1.657303, -0.235066, -0.023596) |e|*Ang

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

Kinetic:       -184.114773
Potential:      +24.273664
External:        +0.000000
XC:             +54.811847
Entropy (-ST):   -2.118800
Local:           -2.713619
--------------------------
Free energy:   -109.861681
Extrapolated:  -108.802281

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50041    1.43101
  0   283     -0.45387    1.22450
  0   284     -0.42965    1.10691
  0   285     -0.41057    1.01192

  1   282     -0.49270    1.39909
  1   283     -0.44629    1.18823
  1   284     -0.41952    1.05659
  1   285     -0.40695    0.99380


Fermi level: -0.40819

No gap

Forces in eV/Ang:
  0 Pd    0.17886    0.03063    0.23466
  1 Pd    0.21336   -0.11689    0.05896
  2 Pd   -0.00667    0.01765   -0.05948
  3 Pd    0.02352    0.01577   -0.03278
  4 Au   -0.17230    0.05594   -0.29215
  5 Pd   -0.03768    0.05197   -0.17553
  6 Pd   -0.11913    0.03085    0.02700
  7 Pd   -0.13963    0.06607    0.07187
  8 Pd    0.08295   -0.03048   -0.04061
  9 Pd   -0.03060   -0.00007   -0.04281
 10 Au    0.03811    0.13639   -0.23641
 11 Au    0.03552   -0.08645   -0.12357
 12 Pd    0.07694    0.03109    0.02831
 13 Pd    0.02804   -0.05016   -0.02225
 14 Pd   -0.04432    0.11345    0.08505
 15 Pd   -0.06664   -0.07080    0.07925
 16 Pd   -0.00551    0.02196    0.11742
 17 Pd    0.10286   -0.04147   -0.02154
 18 Pd    0.03109    0.00026    0.13909
 19 Au    0.08704   -0.02481    0.21933
 20 Pd    0.01174   -0.02100    0.01411
 21 Au   -0.05705    0.01737    0.14865
 22 Pd    0.01940    0.03430   -0.01839
 23 Au   -0.00736   -0.01301    0.00644
 24 Pd    0.01374   -0.04524    0.06685
 25 Pd    0.09953   -0.04294   -0.00105
 26 Pd   -0.09057    0.04406   -0.08935
 27 Pd   -0.16892   -0.04892   -0.06953
 28 Pd   -0.05513    0.05127   -0.03395
 29 Au    0.10319   -0.11429   -0.12302
 30 Pd   -0.05627   -0.01194   -0.11338
 31 Pd   -0.01215    0.03780    0.00209
 32 Au   -0.00393   -0.09898    0.21129
 33 Pd    0.03607   -0.01078   -0.07042
 34 Pd    0.18566    0.03143    0.13510
 35 Pd   -0.01730   -0.01942    0.01731
 36 Pd   -0.06283    0.00702    0.00960
 37 Pd   -0.21177    0.04843   -0.13321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330771    0.010657   10.169361    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.121789    2.172012   10.118671    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.559145    4.032347   10.865331    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791883    1.846943   10.897780    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.284187    3.663126   11.558367    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464152    1.452013   11.626356    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965608    3.293234   12.511252    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171328    1.079853   12.515641    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.671290    2.921996   13.318629    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.865912    0.751293   13.333064    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.404345    2.562502   14.182766    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.592718    0.358859   14.152913    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081603    2.166799   14.962582    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305790   -0.010295   14.990279    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777755    1.817875   15.796852    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590654    4.038283   15.820428    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501995    1.441330   16.646345    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303010    3.674626   16.624739    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186795    1.075731   17.479100    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.958243    3.291890   17.557918    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891832    0.691883   18.257153    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.665705    2.938435   18.331362    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592675    0.345007   19.055126    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.395262    2.562098   19.092246    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873499    4.391762   10.113181    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671833    6.592631   10.082159    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.359844    6.254696   10.843021    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.065728    5.851766   11.651737    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742769    5.508988   12.501685    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.455829    5.134831   13.336027    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199129    4.771412   14.174527    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660430    6.622031   14.993256    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.873146    4.401853   14.975823    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385551    6.227572   15.829824    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090412    5.900911   16.674186    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781748    5.530678   17.449670    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483761    5.162073   18.242608    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.123983    4.768342   19.012653    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:29:01  -111.195633  -1.92
iter:   2 02:29:33  -122.274690  -1.71  -2.02
iter:   3 02:30:03  -109.943754  -2.11  -1.70
iter:   4 02:30:34  -109.038508  -2.82  -2.26
iter:   5 02:31:06  -108.976730  -3.31  -2.63
iter:   6 02:31:36  -108.922770c -3.82  -2.66
iter:   7 02:32:07  -108.905209c -4.44  -2.93
iter:   8 02:32:38  -108.901380c -4.23  -3.08
iter:   9 02:33:09  -108.897897c -4.69  -3.22
iter:  10 02:33:40  -108.897915c -5.18  -3.38
iter:  11 02:34:11  -108.897240c -5.16  -3.48
iter:  12 02:34:42  -108.897096c -5.34  -3.44
iter:  13 02:35:13  -108.897567c -5.64  -3.66
iter:  14 02:35:44  -108.896932c -6.13  -3.80
iter:  15 02:36:15  -108.897148c -5.78  -3.80
iter:  16 02:36:46  -108.896860c -6.01  -3.95
iter:  17 02:37:17  -108.897121c -6.24  -4.03c
iter:  18 02:37:47  -108.896699c -6.74  -4.02c
iter:  19 02:38:18  -108.896619c -6.66  -4.24c
iter:  20 02:38:48  -108.896813c -7.21  -4.39c
iter:  21 02:39:26  -108.896602c -6.81  -4.31c
iter:  22 02:40:10  -108.896662c -7.32  -4.58c
iter:  23 02:40:58  -108.896651c -7.53c -4.74c

Converged after 23 iterations.

Dipole moment: (1.545334, -0.056281, -0.044409) |e|*Ang

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

Kinetic:       -186.342472
Potential:      +26.035244
External:        +0.000000
XC:             +55.166256
Entropy (-ST):   -2.108552
Local:           -2.701403
--------------------------
Free energy:   -109.950927
Extrapolated:  -108.896651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51155    1.44007
  0   283     -0.45955    1.20921
  0   284     -0.43626    1.09559
  0   285     -0.41723    1.00074

  1   282     -0.49950    1.39025
  1   283     -0.45621    1.19319
  1   284     -0.42629    1.04599
  1   285     -0.41148    0.97201


Fermi level: -0.41708

No gap

Forces in eV/Ang:
  0 Pd    0.12585   -0.00228    0.03572
  1 Pd    0.13141   -0.07825    0.00381
  2 Pd   -0.00704    0.02167   -0.06409
  3 Pd    0.04210    0.00606   -0.03106
  4 Au   -0.08945   -0.00759   -0.20918
  5 Pd   -0.02513    0.04945   -0.08211
  6 Pd   -0.08640    0.05965    0.09589
  7 Pd   -0.08393    0.11624    0.12042
  8 Pd    0.02216    0.00336    0.02231
  9 Pd    0.03091   -0.02229    0.01365
 10 Au   -0.02997    0.00260   -0.09238
 11 Au    0.02466    0.05971   -0.03409
 12 Pd   -0.00858    0.06153    0.08204
 13 Pd   -0.05615    0.01185    0.01639
 14 Pd    0.05699    0.02842    0.05797
 15 Pd    0.01422   -0.06391    0.01281
 16 Pd    0.00290    0.05948   -0.07763
 17 Pd    0.05186   -0.07025   -0.09769
 18 Pd    0.03206    0.06301    0.06804
 19 Au    0.03298   -0.01498    0.11826
 20 Pd    0.03562    0.02511    0.02844
 21 Au    0.02105    0.00802    0.10127
 22 Pd   -0.01784    0.06613    0.02318
 23 Au   -0.04249    0.00251    0.00228
 24 Pd    0.00290   -0.03732    0.00235
 25 Pd    0.07937   -0.04268   -0.00426
 26 Pd   -0.04986    0.02786   -0.06732
 27 Pd   -0.15465   -0.05090    0.00943
 28 Pd   -0.02395   -0.01459    0.08319
 29 Au    0.01114   -0.01694   -0.05250
 30 Pd    0.00158   -0.00644   -0.06497
 31 Pd    0.03465   -0.07087   -0.04043
 32 Au   -0.01811   -0.04252    0.08990
 33 Pd    0.04032   -0.02982   -0.12114
 34 Pd    0.12051   -0.03123    0.01190
 35 Pd   -0.00392   -0.06210    0.04798
 36 Pd   -0.07879   -0.05374    0.00366
 37 Pd   -0.14107    0.04894    0.00507

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.370485    0.013740   10.206572    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.162741    2.148419   10.132762    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551174    4.037245   10.846882    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799852    1.852012   10.893473    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.263890    3.663536   11.477729    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453743    1.459263   11.587462    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945114    3.303725   12.525315    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150712    1.097887   12.536492    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673604    2.919500   13.314869    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.863536    0.751686   13.331053    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.405491    2.567020   14.162844    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.599431    0.364661   14.140028    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084314    2.171317   14.972810    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302963   -0.012276   14.993762    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782802    1.823388   15.808243    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591665    4.026674   15.829189    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506283    1.446864   16.642147    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320876    3.663514   16.607424    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195670    1.081335   17.504157    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.963745    3.287197   17.612602    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897670    0.686133   18.261635    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.661872    2.942141   18.370160    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591428    0.352754   19.052702    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.390612    2.561530   19.095572    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875428    4.382668   10.126013    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690769    6.583293   10.084415    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.342961    6.267124   10.817863    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.031101    5.838918   11.638204    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.731223    5.511257   12.509295    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.454519    5.129377   13.320488    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.202622    4.771879   14.161583    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665211    6.617250   14.988325    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.870740    4.392390   14.996573    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394552    6.221850   15.812401    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.121297    5.905514   16.692620    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783955    5.527311   17.460377    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467679    5.160529   18.239259    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.080066    4.779774   18.993440    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:42:09  -110.755674  -1.80
iter:   2 02:42:55  -121.623622  -1.77  -2.07
iter:   3 02:43:41  -109.785600  -2.15  -1.72
iter:   4 02:44:27  -109.027463  -2.84  -2.31
iter:   5 02:45:13  -109.048460  -3.39  -2.76
iter:   6 02:46:07  -108.996934c -3.95  -2.67
iter:   7 02:46:51  -108.980534c -4.35  -2.89
iter:   8 02:47:39  -108.973073c -4.12  -3.01
iter:   9 02:48:23  -108.969477c -4.58  -3.19
iter:  10 02:49:08  -108.968658c -4.78  -3.32
iter:  11 02:49:53  -108.968504c -5.09  -3.46
iter:  12 02:50:37  -108.968150c -5.32  -3.39
iter:  13 02:51:21  -108.967655c -5.60  -3.64
iter:  14 02:52:06  -108.968018c -5.55  -3.75
iter:  15 02:52:53  -108.967443c -6.18  -3.95
iter:  16 02:53:37  -108.967673c -6.25  -3.94
iter:  17 02:54:21  -108.967522c -6.51  -4.10c
iter:  18 02:55:06  -108.967681c -6.59  -4.19c
iter:  19 02:55:51  -108.967502c -6.96  -4.25c
iter:  20 02:56:34  -108.967618c -7.14  -4.33c
iter:  21 02:57:18  -108.967646c -7.06  -4.42c
iter:  22 02:58:03  -108.967760c -7.23  -4.59c
iter:  23 02:58:38  -108.967654c -7.58c -4.68c

Converged after 23 iterations.

Dipole moment: (0.789534, 0.029238, -0.051345) |e|*Ang

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

Kinetic:       -189.985195
Potential:      +28.984460
External:        +0.000000
XC:             +55.768767
Entropy (-ST):   -2.085288
Local:           -2.693042
--------------------------
Free energy:   -110.010298
Extrapolated:  -108.967654

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52813    1.44862
  0   283     -0.47391    1.20874
  0   284     -0.44745    1.07941
  0   285     -0.43057    0.99519

  1   282     -0.51068    1.37628
  1   283     -0.47232    1.20113
  1   284     -0.43796    1.03212
  1   285     -0.41917    0.93823


Fermi level: -0.43154

No gap

Forces in eV/Ang:
  0 Pd    0.04071   -0.03570   -0.08237
  1 Pd    0.00700   -0.01767   -0.00613
  2 Pd   -0.00510    0.01567   -0.02586
  3 Pd    0.03027    0.01269    0.01132
  4 Au   -0.00833   -0.05981   -0.07366
  5 Pd    0.02753    0.00730    0.02140
  6 Pd   -0.01466    0.00959    0.04831
  7 Pd    0.03553    0.03054    0.05693
  8 Pd   -0.04489    0.05006    0.03683
  9 Pd    0.01562    0.02002    0.04168
 10 Au   -0.04833    0.04681   -0.04907
 11 Au   -0.04510    0.03844   -0.03337
 12 Pd   -0.00961   -0.00368    0.10093
 13 Pd   -0.03891    0.01841    0.05275
 14 Pd    0.04419   -0.03282    0.04973
 15 Pd    0.04154   -0.01640   -0.03660
 16 Pd    0.00755    0.01611   -0.04967
 17 Pd    0.00074   -0.00585   -0.03435
 18 Pd    0.03248    0.03604   -0.01154
 19 Au   -0.00969    0.02707    0.01419
 20 Pd    0.04035    0.02315   -0.00927
 21 Au    0.04292   -0.00407    0.01862
 22 Pd   -0.02991    0.02228   -0.03139
 23 Au   -0.04243    0.00499   -0.03228
 24 Pd   -0.02628    0.00624   -0.00494
 25 Pd   -0.02296   -0.01192    0.03998
 26 Pd    0.04955   -0.01445    0.00811
 27 Pd   -0.02923    0.01330    0.03228
 28 Pd   -0.04252   -0.00911    0.05571
 29 Au    0.04880    0.01239   -0.04638
 30 Pd   -0.04396    0.01267   -0.03423
 31 Pd    0.00972   -0.06164    0.01871
 32 Au    0.00485    0.00221    0.03873
 33 Pd    0.05429   -0.03475   -0.03257
 34 Pd   -0.04048   -0.03388   -0.04821
 35 Pd    0.01851   -0.05327    0.02643
 36 Pd   -0.02460   -0.05382   -0.04865
 37 Pd   -0.03134    0.02854    0.05688

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.383471    0.010600   10.207028    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.172190    2.141481   10.135903    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.548679    4.039917   10.840318    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804563    1.854736   10.894228    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.258798    3.657187   11.451762    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454670    1.461114   11.580924    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939493    3.306295   12.532433    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150732    1.103703   12.546042    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.668946    2.924440   13.317435    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.863835    0.754648   13.334819    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.401084    2.574421   14.152760    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595510    0.368674   14.132894    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084563    2.170777   14.985431    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299202   -0.011222   15.000280    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787621    1.820994   15.816104    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596020    4.022877   15.827333    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508150    1.448885   16.637845    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324918    3.661407   16.601187    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201153    1.085481   17.508436    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.963775    3.289364   17.626725    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903096    0.686653   18.261109    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.665057    2.942527   18.380726    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588161    0.355976   19.047760    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.385434    2.561827   19.092634    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872867    4.381686   10.129056    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691646    6.580268   10.089748    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.345069    6.268211   10.813452    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021489    5.838103   11.637879    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.723549    5.511434   12.515557    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.460265    5.129125   13.311598    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197990    4.773554   14.155125    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666667    6.610748   14.990224    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.871098    4.390630   15.005562    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.402450    6.216976   15.806592    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.122731    5.903661   16.692235    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.786661    5.521580   17.465158    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.462190    5.155165   18.232703    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.067260    4.785157   18.994250    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:59:31  -109.043283  -2.78
iter:   2 03:00:22  -109.624062  -3.19  -2.80
iter:   3 03:01:06  -109.021366  -3.50  -2.31
iter:   4 03:01:40  -108.987254  -4.30  -2.88
iter:   5 03:02:17  -108.985891c -4.83  -3.35
iter:   6 03:03:07  -108.984925c -4.96  -3.42
iter:   7 03:03:58  -108.984482c -5.13  -3.57
iter:   8 03:04:49  -108.984894c -5.51  -3.72
iter:   9 03:05:39  -108.984147c -5.77  -3.82
iter:  10 03:06:30  -108.984543c -5.82  -3.65
iter:  11 03:07:31  -108.984431c -6.21  -4.00c
iter:  12 03:08:22  -108.984388c -6.37  -4.10c
iter:  13 03:09:14  -108.984277c -6.57  -4.21c
iter:  14 03:10:05  -108.984148c -6.70  -4.37c
iter:  15 03:10:55  -108.984687c -6.94  -4.44c
iter:  16 03:11:45  -108.984133c -7.02  -4.12c
iter:  17 03:12:28  -108.984140c -7.51c -4.50c

Converged after 17 iterations.

Dipole moment: (0.702345, 0.144198, -0.062251) |e|*Ang

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

Kinetic:       -190.535693
Potential:      +29.408722
External:        +0.000000
XC:             +55.860588
Entropy (-ST):   -2.078881
Local:           -2.678315
--------------------------
Free energy:   -110.023580
Extrapolated:  -108.984140

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53163    1.44997
  0   283     -0.47951    1.22037
  0   284     -0.44847    1.06875
  0   285     -0.43408    0.99690

  1   282     -0.51267    1.37126
  1   283     -0.47586    1.20295
  1   284     -0.44007    1.02687
  1   285     -0.42096    0.93143


Fermi level: -0.43470

No gap

Forces in eV/Ang:
  0 Pd   -0.00475   -0.01852   -0.04478
  1 Pd   -0.00398   -0.00749   -0.01132
  2 Pd   -0.00717    0.00728   -0.00122
  3 Pd    0.01586    0.00089    0.02856
  4 Au    0.02070   -0.04005   -0.04558
  5 Pd    0.03018   -0.00891    0.02059
  6 Pd   -0.00581   -0.00357    0.01910
  7 Pd    0.02405   -0.01154    0.00760
  8 Pd   -0.03229    0.04433    0.01245
  9 Pd    0.00130    0.00634    0.02613
 10 Au   -0.01595   -0.00663   -0.02023
 11 Au   -0.01656    0.05399   -0.01041
 12 Pd   -0.00828   -0.00430    0.05547
 13 Pd   -0.03342    0.02404    0.02719
 14 Pd    0.01527   -0.01968    0.03021
 15 Pd    0.02093    0.00273   -0.03716
 16 Pd    0.01571    0.00045   -0.04346
 17 Pd   -0.00519    0.00301    0.00514
 18 Pd    0.01048   -0.01180   -0.00361
 19 Au   -0.00529    0.03397    0.00686
 20 Pd    0.01216   -0.00229   -0.01047
 21 Au   -0.00042    0.00289   -0.01202
 22 Pd   -0.01943   -0.01488   -0.02266
 23 Au   -0.00502    0.00227   -0.03169
 24 Pd   -0.02544    0.00290    0.00377
 25 Pd   -0.00198    0.00207    0.05188
 26 Pd    0.02764   -0.01019   -0.00496
 27 Pd    0.02237    0.02357    0.00649
 28 Pd   -0.00693   -0.00314    0.03442
 29 Au   -0.00894    0.02755   -0.05059
 30 Pd    0.00231    0.00234   -0.01649
 31 Pd    0.01746   -0.04283    0.01741
 32 Au   -0.02200   -0.00183    0.02331
 33 Pd    0.01695   -0.01470   -0.01473
 34 Pd   -0.03616   -0.01769   -0.02480
 35 Pd    0.00262   -0.00627    0.01101
 36 Pd    0.00664   -0.01120   -0.04383
 37 Pd    0.00015    0.01732    0.03903

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.390012    0.006888   10.203324    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.177981    2.136089   10.136195    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.546309    4.042324   10.836770    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809196    1.856144   10.898767    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.258277    3.648995   11.430158    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459254    1.460931   11.579169    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.934944    3.307129   12.538554    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152819    1.104829   12.551737    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.662862    2.933014   13.319791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.863706    0.756781   13.339889    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.397418    2.577348   14.143239    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.591957    0.378140   14.127173    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084136    2.170193   14.999314    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292733   -0.007499   15.006863    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791419    1.818140   15.824838    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600329    4.021076   15.821646    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511460    1.449922   16.630390    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.326958    3.660547   16.599268    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205303    1.085049   17.511375    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.963857    3.295300   17.636492    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907203    0.685996   18.259441    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.665373    2.943409   18.384981    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584032    0.355109   19.042026    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382679    2.562154   19.086612    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868014    4.381157   10.131812    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693050    6.578919   10.100156    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.348979    6.267718   10.809529    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019342    5.840870   11.637665    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.718873    5.511581   12.523110    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.461698    5.132310   13.298660    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196350    4.774439   14.148814    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669998    6.601846   14.993667    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.867551    4.388554   15.015005    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.408529    6.212645   15.801171    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.119885    5.900663   16.689952    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787956    5.518410   17.469051    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.460387    5.151610   18.223228    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.059607    4.790603   18.998954    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:13:43  -109.029289  -2.86
iter:   2 03:14:28  -109.883656  -3.21  -2.86
iter:   3 03:15:14  -108.996928  -3.54  -2.23
iter:   4 03:16:00  -108.996017  -4.44  -3.31
iter:   5 03:16:45  -108.995364c -4.99  -3.34
iter:   6 03:17:32  -108.994840c -5.06  -3.45
iter:   7 03:18:17  -108.994703c -5.25  -3.64
iter:   8 03:19:02  -108.995528c -5.62  -3.81
iter:   9 03:19:49  -108.994396c -5.83  -3.78
iter:  10 03:20:36  -108.994735c -6.05  -3.95
iter:  11 03:21:23  -108.994510c -6.13  -4.06c
iter:  12 03:22:11  -108.994379c -6.47  -4.25c
iter:  13 03:23:02  -108.994429c -6.84  -4.39c
iter:  14 03:23:51  -108.994314c -6.95  -4.43c
iter:  15 03:24:36  -108.994443c -7.05  -4.50c
iter:  16 03:25:28  -108.994309c -7.39  -4.57c
iter:  17 03:26:13  -108.994364c -7.67c -4.55c

Converged after 17 iterations.

Dipole moment: (0.292719, 0.080485, -0.053511) |e|*Ang

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

Kinetic:       -190.683922
Potential:      +29.531479
External:        +0.000000
XC:             +55.882149
Entropy (-ST):   -2.074777
Local:           -2.686683
--------------------------
Free energy:   -110.031753
Extrapolated:  -108.994364

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53274    1.45069
  0   283     -0.48328    1.23385
  0   284     -0.44750    1.05931
  0   285     -0.43518    0.99776

  1   282     -0.51320    1.36954
  1   283     -0.47714    1.20465
  1   284     -0.43947    1.01922
  1   285     -0.42168    0.93038


Fermi level: -0.43562

No gap

Forces in eV/Ang:
  0 Pd   -0.00768   -0.00511   -0.01012
  1 Pd    0.00671   -0.01217   -0.00427
  2 Pd   -0.00535   -0.01101   -0.00110
  3 Pd   -0.00122    0.00133    0.03085
  4 Au    0.03196    0.00313   -0.01528
  5 Pd    0.01238   -0.00413    0.00573
  6 Pd   -0.00808   -0.01027    0.00064
  7 Pd    0.01582   -0.01921   -0.00734
  8 Pd   -0.01791    0.02390    0.00825
  9 Pd   -0.01106    0.01860    0.03058
 10 Au    0.02904    0.01259   -0.00452
 11 Au   -0.00969    0.00966    0.00055
 12 Pd   -0.00957   -0.02066    0.00854
 13 Pd    0.01080    0.00015   -0.00200
 14 Pd   -0.00617   -0.00398    0.00409
 15 Pd    0.00166    0.00233   -0.03017
 16 Pd    0.00358    0.00075   -0.00083
 17 Pd   -0.00339    0.00002    0.00434
 18 Pd    0.00209   -0.01882    0.00720
 19 Au   -0.01571    0.00780    0.01583
 20 Pd   -0.01136    0.00055   -0.00438
 21 Au   -0.00330    0.00071   -0.01995
 22 Pd   -0.00012   -0.00013   -0.02021
 23 Au    0.00706   -0.00717   -0.01950
 24 Pd   -0.01034   -0.00126    0.01836
 25 Pd   -0.00588    0.01021    0.03508
 26 Pd    0.02402   -0.00682   -0.01244
 27 Pd    0.02143    0.00441    0.00612
 28 Pd   -0.01848    0.00227    0.02532
 29 Au    0.00534    0.01569   -0.01663
 30 Pd   -0.00758    0.00243   -0.01464
 31 Pd   -0.00137   -0.00824    0.00281
 32 Au   -0.02029    0.00342   -0.00076
 33 Pd    0.00141   -0.00059   -0.03202
 34 Pd   -0.02309    0.00413    0.00282
 35 Pd   -0.00197    0.01238    0.00770
 36 Pd    0.01032   -0.00379   -0.02188
 37 Pd    0.01085    0.00190    0.02033

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.236    20.236   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     91.233    91.233   1.5% ||
Hamiltonian:                                13.556     0.087   0.0% |
 Atomic:                                     3.403     2.549   0.0% |
  XC Correction:                             0.854     0.854   0.0% |
 Calculate atomic Hamiltonians:              6.248     6.248   0.1% |
 Communicate:                                0.053     0.053   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 3.710     3.710   0.1% |
LCAO initialization:                        61.363     0.395   0.0% |
 LCAO eigensolver:                           4.231     0.002   0.0% |
  Calculate projections:                     0.021     0.021   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.256     0.256   0.0% |
  Potential matrix:                          3.881     3.881   0.1% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                              55.616    55.616   0.9% |
 Set positions (LCAO WFS):                   1.122     0.225   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.615     0.615   0.0% |
  ST tci:                                    0.218     0.218   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.640     0.640   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                6057.217   397.427   6.3% |--|
 Davidson:                                4846.621   953.213  15.2% |-----|
  Apply H:                                 505.766   492.954   7.9% |--|
   HMM T:                                   12.812    12.812   0.2% |
  Subspace diag:                           826.381     0.046   0.0% |
   calc_h_matrix:                          609.404   119.942   1.9% ||
    Apply H:                               489.462   476.340   7.6% |--|
     HMM T:                                 13.121    13.121   0.2% |
   diagonalize:                             16.351    16.351   0.3% |
   rotate_psi:                             200.580   200.580   3.2% ||
  calc. matrices:                         1736.198   735.310  11.7% |----|
   Apply H:                               1000.888   975.389  15.5% |-----|
    HMM T:                                  25.499    25.499   0.4% |
  diagonalize:                             446.369   446.369   7.1% |--|
  rotate_psi:                              378.694   378.694   6.0% |-|
 Density:                                  493.098     0.009   0.0% |
  Atomic density matrices:                   3.652     3.652   0.1% |
  Mix:                                     206.604   206.604   3.3% ||
  Multipole moments:                         0.119     0.119   0.0% |
  Pseudo density:                          282.713   282.705   4.5% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              303.825     1.995   0.0% |
  Atomic:                                   59.599    39.902   0.6% |
   XC Correction:                           19.697    19.697   0.3% |
  Calculate atomic Hamiltonians:           152.210   152.210   2.4% ||
  Communicate:                               2.315     2.315   0.0% |
  Poisson:                                   1.207     1.207   0.0% |
  XC 3D grid:                               86.499    86.499   1.4% ||
 Orthonormalize:                            16.246     0.003   0.0% |
  calc_s_matrix:                             2.282     2.282   0.0% |
  inverse-cholesky:                          0.437     0.437   0.0% |
  projections:                               9.460     9.460   0.2% |
  rotate_psi_s:                              4.063     4.063   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      30.716    30.716   0.5% |
-------------------------------------------------------------------
Total:                                              6274.999 100.0%

Memory usage: 898.50 MiB
Date: Sat Mar 25 03:26:30 2023
