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

User:   lacmarco@node029.cluster
Date:   Mon Mar 27 05:14:22 2023
Arch:   x86_64
Pid:    71905
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: -8766591.846592

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: 173.76 MiB
  Calculator: 464.56 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: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 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: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PPd             Au             
           Pd             Pd                   
                   Pd     Pd                   
             Au     Pd             Pd          
              Pd      Au    PPd                
        Au             Pd             Pd       
                AAu    Pd       Pd             
           Au                                  
                          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 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 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 Pd     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 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     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 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 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)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:15:43  -144.691397
iter:   2 05:16:14  -138.611080  -1.27  -1.20
iter:   3 05:16:51  -143.002923  -1.54  -1.25
iter:   4 05:17:29  -132.566813  -1.43  -1.23
iter:   5 05:18:07  -123.883559  -0.78  -1.31
iter:   6 05:18:45  -119.090547  -1.37  -1.57
iter:   7 05:19:19  -114.903003  -1.99  -1.75
iter:   8 05:19:53  -113.133423  -1.85  -1.82
iter:   9 05:20:26  -113.160691  -2.47  -1.95
iter:  10 05:21:00  -112.116867  -2.51  -1.97
iter:  11 05:21:35  -112.010320  -3.08  -2.12
iter:  12 05:22:09  -111.756486  -2.81  -2.19
iter:  13 05:22:43  -111.869384c -3.16  -2.37
iter:  14 05:23:16  -111.623228c -3.22  -2.41
iter:  15 05:23:50  -111.586653c -3.57  -2.59
iter:  16 05:24:25  -111.580883c -3.82  -2.79
iter:  17 05:24:59  -111.580381c -4.22  -2.89
iter:  18 05:25:32  -111.575225c -4.47  -2.90
iter:  19 05:26:06  -111.571836c -4.71  -2.98
iter:  20 05:26:40  -111.570866c -4.77  -3.09
iter:  21 05:27:15  -111.572411c -5.25  -3.17
iter:  22 05:27:48  -111.571263c -5.25  -3.22
iter:  23 05:28:25  -111.570226c -5.39  -3.33
iter:  24 05:29:05  -111.572797c -5.43  -3.48
iter:  25 05:29:45  -111.570320c -5.72  -3.47
iter:  26 05:30:23  -111.570124c -5.97  -3.83
iter:  27 05:31:00  -111.570659c -5.94  -3.98
iter:  28 05:31:38  -111.569840c -6.48  -3.85
iter:  29 05:32:17  -111.569674c -6.54  -4.30c
iter:  30 05:32:57  -111.570001c -7.24  -4.33c
iter:  31 05:33:35  -111.569733c -6.97  -4.34c
iter:  32 05:34:12  -111.569808c -7.57c -4.44c

Converged after 32 iterations.

Dipole moment: (-0.644411, -0.156072, -0.056993) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -182.433512
Potential:      +21.213494
External:        +0.000000
XC:             +53.271624
Entropy (-ST):   -2.114275
Local:           -2.564277
--------------------------
Free energy:   -112.626946
Extrapolated:  -111.569808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39631    1.49550
  0   288     -0.37330    1.40388
  0   289     -0.32980    1.20773
  0   290     -0.31115    1.11702

  1   287     -0.36739    1.37888
  1   288     -0.34589    1.28327
  1   289     -0.32437    1.18160
  1   290     -0.28566    0.99012


Fermi level: -0.28764

No gap

Forces in eV/Ang:
  0 Pd    0.34436    0.02343    0.49912
  1 Pd    0.04821   -0.01634    0.37624
  2 Au    0.12723    0.21682   -0.71301
  3 Au   -0.29184    0.03446   -0.99218
  4 Pd    0.26333   -0.03153   -0.14344
  5 Au    0.54490   -0.23344   -0.67068
  6 Pd   -0.50404    0.27219   -0.16814
  7 Pd   -0.13983    0.02574   -0.08276
  8 Au    0.17834    0.20259    0.52889
  9 Au   -0.46958   -0.16357    0.41689
 10 Pd    0.27067    0.03617    0.32482
 11 Pd    0.30040   -0.20523    0.55223
 12 Pd   -0.36486   -0.17711   -0.07041
 13 Pd   -0.10065    0.15619   -0.02667
 14 Pd    0.14128   -0.22861    0.24528
 15 Pd    0.20887    0.08342    0.21772
 16 Pd    0.02091    0.02955   -0.03752
 17 Pd   -0.12144   -0.01173    0.00892
 18 Pd    0.09547    0.06716    0.11913
 19 Au   -0.04090   -0.13034    0.78667
 20 Pd    0.13011   -0.19785   -0.01657
 21 Pd    0.17499   -0.09529   -0.03480
 22 Pd   -0.17271    0.03823   -0.16835
 23 Pd   -0.04176    0.11271   -0.30469
 24 Pd   -0.18961    0.13273    0.14676
 25 Pd   -0.31893    0.00135   -0.15255
 26 Au    0.27985   -0.43546   -0.55366
 27 Pd    0.02319   -0.24014   -0.14937
 28 Pd   -0.31676    0.21723   -0.02554
 29 Pd    0.23552   -0.01361    0.43061
 30 Pd   -0.14408    0.06822   -0.01266
 31 Pd    0.05393    0.07730    0.10646
 32 Au   -0.06074    0.24695   -0.15094
 33 Pd   -0.00559   -0.00594   -0.00454
 34 Pd   -0.15446    0.09688   -0.05404
 35 Pd    0.28415    0.12531    0.30567
 36 Pd    0.03901   -0.07911   -0.14167
 37 Pd   -0.25453    0.00040   -0.30481
 38 Au   -0.07553   -0.00136   -0.10965

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314085    0.002343   10.118926    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079303    2.196578   10.106638    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.600123    4.051737   10.816938    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.763383    1.835289   10.789021    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.305982    3.660533   11.693121    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.539306    1.442131   11.640396    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.921493    3.324537   12.509875    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163083    1.101680   12.518413    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.707818    2.951208   13.398804    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.848193    0.716380   13.387603    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.409300    2.568198   14.197622    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.617440    0.345846   14.220363    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.037995    2.180501   14.977325    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269583    0.015619   14.981699    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806696    1.808982   15.828119    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.608287    4.038397   15.825362    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486907    1.468429   16.619064    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.267505    3.662514   16.623708    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186612    1.105822   17.453954    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.967807    3.284284   17.520708    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908162    0.712953   18.259609    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707482    2.921420   18.257786    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570129    0.370192   19.063656    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378056    2.575852   19.050022    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.850353    4.409697   10.083690    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.632254    6.594771   10.053759    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.410218    6.184722   10.832873    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.076801    5.837885   11.692527    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735054    5.517253   12.524136    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508369    5.127800   13.388976    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.162657    4.769615   14.163874    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669540    6.602366   14.995011    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.863240    4.421119   14.969272    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381673    6.227673   15.803137    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.059035    5.871586   16.617412    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.795145    5.508061   17.472608    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488717    5.121250   18.247100    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.151612    4.762833   19.050011    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.964344    6.960868   19.069527    ( 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 05:35:35  -128.110649  -1.09
iter:   2 05:36:18  -196.779111  -0.77  -1.61
iter:   3 05:37:00  -122.074783  -1.51  -1.24
iter:   4 05:37:42  -113.758753  -1.83  -1.78
iter:   5 05:38:24  -112.502606  -2.45  -2.10
iter:   6 05:39:07  -112.496551  -2.56  -2.28
iter:   7 05:39:49  -112.158584  -3.11  -2.25
iter:   8 05:40:31  -112.040540  -3.51  -2.45
iter:   9 05:41:13  -111.993646c -3.65  -2.58
iter:  10 05:41:55  -111.968759c -3.70  -2.70
iter:  11 05:42:38  -111.965228c -4.27  -2.86
iter:  12 05:43:22  -111.955649c -4.31  -2.93
iter:  13 05:44:04  -111.961271c -4.58  -3.07
iter:  14 05:44:45  -111.956357c -4.52  -3.09
iter:  15 05:45:26  -111.955587c -4.89  -3.27
iter:  16 05:46:09  -111.955805c -5.06  -3.47
iter:  17 05:46:48  -111.954891c -5.38  -3.49
iter:  18 05:47:23  -111.954900c -5.48  -3.68
iter:  19 05:48:06  -111.954204c -5.79  -3.74
iter:  20 05:48:44  -111.954515c -6.29  -3.82
iter:  21 05:49:19  -111.953984c -6.33  -3.84
iter:  22 05:49:56  -111.953955c -6.47  -3.93
iter:  23 05:50:34  -111.953964c -6.56  -3.96
iter:  24 05:51:12  -111.953947c -6.57  -4.06c
iter:  25 05:51:51  -111.954096c -6.78  -4.16c
iter:  26 05:52:28  -111.953935c -7.04  -4.20c
iter:  27 05:53:05  -111.954182c -6.85  -4.24c
iter:  28 05:53:44  -111.954088c -7.15  -4.28c
iter:  29 05:54:24  -111.954001c -6.95  -4.39c
iter:  30 05:55:01  -111.953994c -7.31  -4.43c
iter:  31 05:55:39  -111.953984c -7.58c -4.63c

Converged after 31 iterations.

Dipole moment: (-1.261160, -1.980343, 0.176949) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -194.018201
Potential:      +31.172615
External:        +0.000000
XC:             +54.544297
Entropy (-ST):   -2.120607
Local:           -2.592392
--------------------------
Free energy:   -113.014288
Extrapolated:  -111.953984

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40189    1.46784
  0   288     -0.38509    1.39969
  0   289     -0.34143    1.20219
  0   290     -0.32147    1.10483

  1   287     -0.37413    1.35269
  1   288     -0.35122    1.24864
  1   289     -0.33015    1.14753
  1   290     -0.29858    0.99074


Fermi level: -0.30043

No gap

Forces in eV/Ang:
  0 Pd    0.27587   -0.08493    0.10282
  1 Pd   -0.05511    0.01025    0.10022
  2 Au   -0.02416   -0.11281   -0.12394
  3 Au    0.16753   -0.05803   -0.08637
  4 Pd   -0.10813   -0.01070   -0.08659
  5 Au   -0.31584    0.14923   -0.18894
  6 Pd    0.06707   -0.06070    0.08966
  7 Pd   -0.05844    0.04002    0.10797
  8 Au    0.07763   -0.21225   -0.29779
  9 Au    0.23869    0.09073   -0.22902
 10 Pd   -0.00341   -0.01392   -0.05829
 11 Pd    0.02805    0.03819   -0.16036
 12 Pd   -0.00507    0.12270    0.16413
 13 Pd   -0.02158    0.03090    0.02762
 14 Pd   -0.08906    0.08936    0.13416
 15 Pd   -0.03332    0.05515    0.17378
 16 Pd    0.07005    0.01107    0.04749
 17 Pd    0.11138   -0.00090   -0.02932
 18 Pd    0.07110   -0.00105    0.08018
 19 Au    0.09881    0.02435    0.26970
 20 Pd    0.06832   -0.09932    0.06033
 21 Pd    0.04720   -0.03649    0.00413
 22 Pd   -0.06642    0.03820   -0.07942
 23 Pd   -0.02633    0.00589   -0.15304
 24 Pd   -0.09082    0.04105    0.03284
 25 Pd    0.03466    0.03307   -0.00672
 26 Au    0.03237    0.15337   -0.17930
 27 Pd   -0.14177   -0.02463   -0.03435
 28 Pd   -0.02447   -0.06515   -0.04429
 29 Pd    0.04415   -0.01159   -0.08744
 30 Pd    0.02448   -0.01663    0.06432
 31 Pd   -0.06964   -0.04375    0.18722
 32 Au   -0.14210   -0.05008    0.25165
 33 Pd    0.02988   -0.02784    0.08870
 34 Pd    0.04760   -0.04373   -0.04041
 35 Pd    0.03786   -0.02098    0.14392
 36 Pd    0.01743   -0.00536   -0.01318
 37 Pd   -0.19817    0.06266   -0.16306
 38 Au   -0.11811    0.00273   -0.09994

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.347857   -0.005851   10.137823    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074547    2.197337   10.123181    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.599843    4.044013   10.792264    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.775368    1.830004   10.763398    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.299523    3.658914   11.681919    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.516623    1.453258   11.609866    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.919701    3.323028   12.516086    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154790    1.106167   12.527929    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.718707    2.933181   13.377675    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.864352    0.722777   13.371526    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.413561    2.567404   14.197252    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.625390    0.346217   14.213535    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.031273    2.189901   14.992733    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265687    0.021403   14.984039    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800090    1.814133   15.845867    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.608470    4.045397   15.846650    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494351    1.470052   16.623230    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276707    3.662223   16.620893    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195430    1.106859   17.464094    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.977108    3.284529   17.561383    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917289    0.699537   18.265431    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715235    2.916107   18.257612    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560469    0.374707   19.052756    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374682    2.578366   19.029353    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.837937    4.416108   10.089510    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.630333    6.598139   10.050482    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.418255    6.192829   10.805310    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.062851    5.831306   11.686510    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.727187    5.514358   12.519219    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.516844    5.126396   13.387457    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.162682    4.769093   14.170166    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663411    6.599255   15.015766    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.847829    4.420254   14.992165    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384602    6.224755   15.812035    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.061223    5.868811   16.612404    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.803811    5.508070   17.492371    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491145    5.119361   18.243355    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.127230    4.769179   19.028326    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.951109    6.961122   19.057549    ( 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 05:56:37  -116.061128  -1.94
iter:   2 05:57:15  -142.772814  -1.34  -1.91
iter:   3 05:57:53  -115.483040  -1.93  -1.50
iter:   4 05:58:31  -112.406177  -2.43  -2.05
iter:   5 05:59:04  -112.131148  -3.14  -2.54
iter:   6 05:59:34  -112.082073  -3.29  -2.72
iter:   7 06:00:03  -112.083995c -4.18  -2.90
iter:   8 06:00:33  -112.057874c -4.54  -2.83
iter:   9 06:01:03  -112.053679c -4.29  -3.05
iter:  10 06:01:32  -112.050568c -4.74  -3.20
iter:  11 06:02:02  -112.049662c -5.33  -3.31
iter:  12 06:02:32  -112.050462c -5.15  -3.39
iter:  13 06:03:02  -112.049304c -5.21  -3.46
iter:  14 06:03:32  -112.048982c -5.70  -3.47
iter:  15 06:04:02  -112.048552c -5.80  -3.72
iter:  16 06:04:32  -112.048284c -5.97  -3.82
iter:  17 06:05:01  -112.048156c -6.02  -3.94
iter:  18 06:05:31  -112.048064c -6.30  -4.13c
iter:  19 06:06:01  -112.048236c -6.66  -4.27c
iter:  20 06:06:31  -112.048068c -7.14  -4.27c
iter:  21 06:07:01  -112.048219c -6.91  -4.36c
iter:  22 06:07:31  -112.048213c -7.42c -4.53c

Converged after 22 iterations.

Dipole moment: (-0.895414, -1.926985, 0.176090) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -195.772586
Potential:      +32.537561
External:        +0.000000
XC:             +54.815596
Entropy (-ST):   -2.116360
Local:           -2.570604
--------------------------
Free energy:   -113.106393
Extrapolated:  -112.048213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40508    1.45818
  0   288     -0.39176    1.40400
  0   289     -0.34703    1.20197
  0   290     -0.32501    1.09439

  1   287     -0.37754    1.34286
  1   288     -0.35418    1.23600
  1   289     -0.33407    1.13906
  1   290     -0.30272    0.98321


Fermi level: -0.30608

No gap

Forces in eV/Ang:
  0 Pd    0.09333   -0.02208    0.05495
  1 Pd   -0.00278    0.02070    0.05743
  2 Au   -0.01610    0.04591   -0.08428
  3 Au    0.02829   -0.00553   -0.10249
  4 Pd   -0.12480    0.01983   -0.03905
  5 Au   -0.05709    0.02250   -0.14421
  6 Pd    0.09581   -0.05612    0.11200
  7 Pd   -0.05922    0.02047    0.13613
  8 Au   -0.01957    0.01648   -0.04750
  9 Au    0.07798    0.00379   -0.03027
 10 Pd   -0.07177    0.01612   -0.07449
 11 Pd   -0.02832    0.03094   -0.10651
 12 Pd    0.11516   -0.00078    0.09924
 13 Pd    0.03691   -0.02497    0.01865
 14 Pd   -0.04939    0.05378   -0.03873
 15 Pd   -0.07982   -0.03633   -0.07175
 16 Pd    0.02863   -0.01031   -0.04773
 17 Pd    0.08925   -0.01833   -0.05904
 18 Pd    0.07112   -0.00159    0.05545
 19 Au    0.06773    0.02105    0.21131
 20 Pd    0.00757   -0.02637    0.08629
 21 Pd    0.00469   -0.01261    0.06187
 22 Pd   -0.00802    0.03348   -0.01344
 23 Pd   -0.00502   -0.01128   -0.04766
 24 Pd   -0.03427   -0.05159    0.02783
 25 Pd    0.14790    0.00045    0.04918
 26 Au   -0.05702    0.02984   -0.11772
 27 Pd   -0.11667    0.05158    0.00818
 28 Pd    0.05942   -0.05207    0.06803
 29 Pd   -0.05200    0.01529   -0.10342
 30 Pd    0.00416    0.00255   -0.01056
 31 Pd   -0.02097   -0.01894   -0.04112
 32 Au    0.07515   -0.11099    0.07530
 33 Pd    0.02969    0.00642   -0.04485
 34 Pd    0.05522   -0.00768   -0.00099
 35 Pd   -0.02988   -0.02922    0.13644
 36 Pd   -0.01182    0.00604    0.05558
 37 Pd   -0.12160    0.07447   -0.05411
 38 Au   -0.11704   -0.00006   -0.05266

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.382818   -0.013295   10.160527    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072057    2.200728   10.143931    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.598387    4.048847   10.760172    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.783354    1.826696   10.725559    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279551    3.660790   11.668835    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.500902    1.460437   11.565987    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928798    3.316149   12.534833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140209    1.111857   12.552833    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.723049    2.928012   13.364082    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.880483    0.725255   13.362202    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407327    2.569754   14.188656    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.627948    0.349276   14.198716    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.041952    2.193145   15.015249    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268339    0.022047   14.987860    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790388    1.822957   15.851503    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598324    4.044310   15.848894    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502789    1.469604   16.617849    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293992    3.659186   16.610541    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211698    1.107760   17.478890    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.991900    3.286689   17.621799    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924389    0.686728   18.281426    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.721578    2.910554   18.266592    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552641    0.382497   19.043491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371776    2.578979   19.008553    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.824529    4.412836   10.098094    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.648909    6.599989   10.054859    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.416324    6.197735   10.768049    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.038038    5.833532   11.683259    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.729243    5.506877   12.526724    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515509    5.127856   13.374812    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.162043    4.769814   14.171758    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657491    6.595438   15.021383    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.850587    4.405170   15.014267    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390592    6.224143   15.809868    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.069369    5.867050   16.609141    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.806365    5.504760   17.526164    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.490975    5.118580   18.248554    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.093714    4.783808   19.006013    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.925736    6.961233   19.042296    ( 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 06:08:16  -113.878659  -1.96
iter:   2 06:08:47  -126.718747  -1.71  -2.07
iter:   3 06:09:17  -113.607146  -2.16  -1.68
iter:   4 06:09:46  -112.235427  -2.80  -2.20
iter:   5 06:10:16  -112.164010  -3.43  -2.72
iter:   6 06:10:49  -112.137924c -3.75  -2.80
iter:   7 06:11:18  -112.134356c -4.43  -2.97
iter:   8 06:11:51  -112.121093c -4.27  -2.97
iter:   9 06:12:32  -112.122460c -4.99  -3.21
iter:  10 06:13:03  -112.118814c -4.98  -3.22
iter:  11 06:13:32  -112.118675c -4.88  -3.40
iter:  12 06:14:01  -112.119738c -5.46  -3.56
iter:  13 06:14:31  -112.118267c -5.51  -3.59
iter:  14 06:15:02  -112.117930c -5.84  -3.55
iter:  15 06:15:32  -112.117665c -5.78  -3.74
iter:  16 06:16:06  -112.117763c -6.07  -3.91
iter:  17 06:16:48  -112.117541c -6.46  -4.06c
iter:  18 06:17:30  -112.117598c -6.65  -4.14c
iter:  19 06:18:12  -112.117660c -6.73  -4.18c
iter:  20 06:18:53  -112.117432c -6.67  -4.17c
iter:  21 06:19:33  -112.117463c -7.33  -4.38c
iter:  22 06:20:28  -112.117463c -7.34  -4.59c
iter:  23 06:21:19  -112.117489c -7.65c -4.70c

Converged after 23 iterations.

Dipole moment: (-0.948295, -1.731380, 0.158062) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -198.397420
Potential:      +34.641100
External:        +0.000000
XC:             +55.245225
Entropy (-ST):   -2.103407
Local:           -2.554690
--------------------------
Free energy:   -113.169193
Extrapolated:  -112.117489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41421    1.45380
  0   288     -0.40250    1.40608
  0   289     -0.35906    1.21050
  0   290     -0.33220    1.07924

  1   287     -0.38502    1.33059
  1   288     -0.36206    1.22478
  1   289     -0.34591    1.14688
  1   290     -0.31372    0.98701


Fermi level: -0.31632

No gap

Forces in eV/Ang:
  0 Pd   -0.01099    0.01008    0.02684
  1 Pd    0.00668    0.00787    0.06474
  2 Au   -0.04496    0.03165   -0.03920
  3 Au   -0.02269    0.03956   -0.06917
  4 Pd   -0.02305    0.01658    0.01015
  5 Au    0.07108   -0.03152   -0.07703
  6 Pd   -0.00713   -0.00050    0.04017
  7 Pd    0.00555   -0.00552    0.06685
  8 Au   -0.02315    0.06345   -0.02938
  9 Au   -0.04094   -0.02649    0.03392
 10 Pd   -0.02611    0.02531   -0.03655
 11 Pd   -0.03084    0.01990   -0.05733
 12 Pd    0.06689   -0.04725    0.03659
 13 Pd    0.03788   -0.06167    0.03253
 14 Pd    0.01033   -0.04657   -0.01242
 15 Pd    0.01675   -0.02305   -0.06346
 16 Pd   -0.01171   -0.00667   -0.08909
 17 Pd    0.00461   -0.01745   -0.05626
 18 Pd    0.06020    0.00242    0.01576
 19 Au    0.00295    0.02049    0.11560
 20 Pd   -0.02870    0.01219    0.02581
 21 Pd   -0.00821    0.00163    0.04248
 22 Pd    0.00677    0.02009    0.00273
 23 Pd    0.01652    0.00133    0.01118
 24 Pd    0.00054   -0.03768    0.05556
 25 Pd    0.08167    0.02022    0.06755
 26 Au   -0.03085   -0.01150   -0.06853
 27 Pd   -0.00370    0.01564    0.03706
 28 Pd    0.01542    0.00849    0.02975
 29 Pd   -0.03942    0.02779   -0.06884
 30 Pd    0.02137   -0.00748   -0.05395
 31 Pd    0.02950   -0.02181   -0.03689
 32 Au    0.06073   -0.01516    0.03044
 33 Pd   -0.02080    0.00418   -0.08032
 34 Pd    0.05057   -0.01532   -0.02578
 35 Pd   -0.02839   -0.02312    0.05470
 36 Pd   -0.06496   -0.00895   -0.01251
 37 Pd   -0.02155    0.04497    0.04090
 38 Au   -0.07255    0.01003    0.03835

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.401270   -0.016393   10.176589    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070855    2.203008   10.164320    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.591277    4.052267   10.737948    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.785927    1.829983   10.697072    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268950    3.663189   11.663295    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.500048    1.461221   11.533228    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929400    3.313862   12.547592    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134561    1.113972   12.572218    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.724331    2.930203   13.349388    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.883777    0.724040   13.359625    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403306    2.573850   14.180969    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.626688    0.353099   14.184270    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052332    2.190033   15.031478    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273337    0.014994   14.994422    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787290    1.819967   15.856971    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598307    4.042928   15.847089    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505657    1.469039   16.604631    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302097    3.655727   16.598633    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227689    1.108699   17.488355    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.999166    3.290340   17.667852    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924968    0.680825   18.291248    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724555    2.907617   18.275120    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548445    0.388954   19.037922    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372368    2.580176   18.998058    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.817076    4.408541   10.110457    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665082    6.604566   10.064891    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.413941    6.199885   10.739231    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.026570    5.834221   11.685922    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.729421    5.505304   12.531430    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512146    5.131885   13.360941    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165035    4.768727   14.166234    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658346    6.590219   15.024186    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.855219    4.398822   15.031927    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390000    6.223646   15.800332    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.079644    5.863431   16.602832    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.805699    5.500510   17.549446    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482106    5.116422   18.246775    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.073908    4.796297   18.999204    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.904140    6.962831   19.040132    ( 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 06:22:42  -112.352787  -2.31
iter:   2 06:23:29  -112.380547  -2.86  -2.52
iter:   3 06:24:11  -112.292289c -3.38  -2.60
iter:   4 06:24:50  -112.191624c -3.77  -2.58
iter:   5 06:25:31  -112.150008c -4.29  -2.82
iter:   6 06:26:13  -112.145404c -4.49  -3.14
iter:   7 06:26:54  -112.143989c -4.72  -3.26
iter:   8 06:27:34  -112.143499c -5.06  -3.37
iter:   9 06:28:14  -112.142871c -5.09  -3.49
iter:  10 06:28:50  -112.144008c -5.39  -3.68
iter:  11 06:29:27  -112.143014c -5.83  -3.70
iter:  12 06:30:04  -112.142810c -5.81  -3.86
iter:  13 06:30:40  -112.142696c -6.08  -4.03c
iter:  14 06:31:15  -112.142575c -6.34  -4.21c
iter:  15 06:31:51  -112.142580c -6.63  -4.26c
iter:  16 06:32:28  -112.142618c -6.77  -4.43c
iter:  17 06:33:03  -112.142482c -7.13  -4.50c
iter:  18 06:33:39  -112.142602c -7.18  -4.36c
iter:  19 06:34:15  -112.142625c -7.48c -4.62c

Converged after 19 iterations.

Dipole moment: (-1.375275, -1.497181, 0.132371) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -200.026525
Potential:      +35.953042
External:        +0.000000
XC:             +55.530249
Entropy (-ST):   -2.093385
Local:           -2.552698
--------------------------
Free energy:   -113.189317
Extrapolated:  -112.142625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42229    1.45620
  0   288     -0.40999    1.40614
  0   289     -0.36765    1.21586
  0   290     -0.33705    1.06620

  1   287     -0.39192    1.32806
  1   288     -0.36874    1.22103
  1   289     -0.35442    1.15198
  1   290     -0.32123    0.98717


Fermi level: -0.32379

No gap

Forces in eV/Ang:
  0 Pd   -0.03235    0.00255    0.00478
  1 Pd   -0.00603   -0.00708    0.03625
  2 Au   -0.00791    0.00654    0.00191
  3 Au   -0.01432    0.01968   -0.01326
  4 Pd   -0.00117    0.01572    0.02135
  5 Au    0.07597   -0.02637   -0.01094
  6 Pd   -0.01461    0.01129    0.03102
  7 Pd    0.01311   -0.01094    0.01682
  8 Au   -0.03664    0.04324    0.00592
  9 Au   -0.03972    0.01172    0.04839
 10 Pd    0.00257    0.00250   -0.02647
 11 Pd   -0.01177    0.01596   -0.04002
 12 Pd    0.02359   -0.04203   -0.00051
 13 Pd    0.01311   -0.02163    0.01285
 14 Pd    0.03562   -0.02980   -0.01894
 15 Pd    0.02028   -0.03251   -0.06795
 16 Pd   -0.01247   -0.01710   -0.04304
 17 Pd   -0.01374    0.00730    0.00337
 18 Pd   -0.00266   -0.00454    0.01238
 19 Au   -0.03857    0.01667    0.03331
 20 Pd   -0.02532    0.02002   -0.00497
 21 Pd   -0.00496    0.00012    0.00379
 22 Pd    0.00344   -0.01117   -0.02923
 23 Pd    0.02494    0.00741    0.00767
 24 Pd    0.00311    0.00971    0.03681
 25 Pd   -0.00777    0.03102    0.03909
 26 Au    0.02194   -0.02047   -0.01666
 27 Pd    0.03414    0.02112    0.02579
 28 Pd   -0.01010    0.01251    0.02609
 29 Pd   -0.01248    0.01361   -0.04735
 30 Pd    0.00173   -0.00136   -0.03414
 31 Pd    0.03610   -0.02971   -0.01835
 32 Au    0.06931   -0.03242   -0.01388
 33 Pd    0.00681   -0.00802   -0.04814
 34 Pd   -0.01715    0.00447    0.01943
 35 Pd   -0.03626    0.00186    0.00342
 36 Pd   -0.03293   -0.00693   -0.03910
 37 Pd    0.00911    0.01586    0.04483
 38 Au   -0.02126    0.01396    0.04695

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.403626   -0.017590   10.181232    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069263    2.202667   10.173714    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588672    4.052479   10.732795    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.786499    1.832423   10.689300    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265542    3.665510   11.664010    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.505865    1.459733   11.523758    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928548    3.314117   12.554925    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134515    1.113431   12.579191    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.720769    2.933700   13.344043    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882125    0.726309   13.362642    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402760    2.574774   14.175484    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.625214    0.356283   14.174659    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057291    2.185543   15.036279    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275713    0.011266   14.997569    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790169    1.816713   15.857003    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600407    4.039153   15.840034    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505399    1.466895   16.597272    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303158    3.655985   16.596497    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.231116    1.108277   17.492550    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.996788    3.293412   17.683495    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.922621    0.681183   18.293152    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724970    2.906699   18.277262    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547401    0.389175   19.032371    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375329    2.581368   18.995432    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.815109    4.409363   10.117723    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667617    6.609673   10.071643    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.416531    6.199476   10.729872    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.027120    5.836805   11.689313    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.728006    5.505808   12.535140    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510367    5.134227   13.351333    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166100    4.768164   14.161619    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662261    6.585016   15.024401    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.863291    4.392919   15.036267    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391091    6.222246   15.793458    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.079967    5.862824   16.603674    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.801366    5.499690   17.555782    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476502    5.115109   18.241442    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.069196    4.801329   19.001819    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.896126    6.964911   19.044531    ( 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 06:35:11  -112.319421  -2.99
iter:   2 06:35:47  -115.329758  -2.61  -2.56
iter:   3 06:36:27  -112.209261  -3.04  -1.99
iter:   4 06:37:10  -112.153910  -3.89  -2.90
iter:   5 06:37:53  -112.152352c -4.73  -3.39
iter:   6 06:38:33  -112.151538c -5.15  -3.41
iter:   7 06:39:13  -112.150815c -5.19  -3.58
iter:   8 06:39:55  -112.150683c -5.75  -3.69
iter:   9 06:40:37  -112.150915c -5.91  -3.89
iter:  10 06:41:19  -112.150589c -6.22  -3.96
iter:  11 06:42:01  -112.150801c -6.32  -4.04c
iter:  12 06:42:41  -112.150527c -6.42  -4.09c
iter:  13 06:43:23  -112.150611c -6.92  -4.33c
iter:  14 06:44:05  -112.150387c -6.85  -4.33c
iter:  15 06:44:47  -112.150368c -7.07  -4.40c
iter:  16 06:45:28  -112.150425c -7.23  -4.56c
iter:  17 06:46:10  -112.150380c -7.78c -4.75c

Converged after 17 iterations.

Dipole moment: (-1.447115, -1.395855, 0.121003) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -200.238067
Potential:      +36.107139
External:        +0.000000
XC:             +55.576406
Entropy (-ST):   -2.089896
Local:           -2.550910
--------------------------
Free energy:   -113.195328
Extrapolated:  -112.150380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42529    1.46050
  0   288     -0.41125    1.40346
  0   289     -0.37040    1.21986
  0   290     -0.33784    1.06064

  1   287     -0.39413    1.32942
  1   288     -0.37135    1.22438
  1   289     -0.35619    1.15131
  1   290     -0.32278    0.98540


Fermi level: -0.32570

No gap

Forces in eV/Ang:
  0 Pd   -0.01916   -0.00966   -0.01576
  1 Pd   -0.00419    0.00161    0.01786
  2 Au    0.01025    0.01282    0.00529
  3 Au   -0.00122    0.00034    0.00894
  4 Pd    0.02037    0.01192    0.00789
  5 Au    0.02826    0.00074    0.00965
  6 Pd   -0.02386    0.01375   -0.00026
  7 Pd    0.01039   -0.00340   -0.00538
  8 Au   -0.00136    0.01138   -0.00518
  9 Au   -0.01720    0.00236    0.02595
 10 Pd    0.01304   -0.00261   -0.00370
 11 Pd    0.00630    0.00192   -0.01615
 12 Pd   -0.01337   -0.01071    0.01209
 13 Pd   -0.00382   -0.00923    0.01404
 14 Pd    0.02242   -0.01938    0.00403
 15 Pd    0.02783   -0.02121   -0.03118
 16 Pd    0.00264   -0.00477   -0.01227
 17 Pd   -0.00803   -0.00091    0.00583
 18 Pd   -0.02188   -0.00790   -0.00294
 19 Au   -0.02767    0.00037   -0.00781
 20 Pd   -0.01168    0.01443   -0.02206
 21 Pd   -0.00738    0.00223   -0.02153
 22 Pd   -0.00620   -0.01179   -0.03106
 23 Pd    0.00784    0.00534   -0.00257
 24 Pd    0.00216    0.01092    0.01983
 25 Pd   -0.01642    0.00927    0.02441
 26 Au    0.01722   -0.01009   -0.00612
 27 Pd    0.02676    0.00461    0.01492
 28 Pd   -0.00547    0.01621    0.01248
 29 Pd    0.00512    0.00776   -0.02435
 30 Pd    0.00423    0.00467    0.00720
 31 Pd    0.01961   -0.01420    0.00317
 32 Au   -0.00293   -0.00493    0.00908
 33 Pd    0.00674   -0.01127   -0.03142
 34 Pd   -0.01019   -0.00854    0.00647
 35 Pd   -0.02344    0.00300   -0.02185
 36 Pd   -0.00800   -0.00330   -0.04092
 37 Pd   -0.00296    0.00581    0.03352
 38 Au   -0.00214    0.01457    0.03483

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.993    19.993   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     81.166    81.166   1.5% ||
Hamiltonian:                                14.862     0.066   0.0% |
 Atomic:                                     4.636     3.968   0.1% |
  XC Correction:                             0.668     0.668   0.0% |
 Calculate atomic Hamiltonians:              5.934     5.934   0.1% |
 Communicate:                                0.043     0.043   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 4.130     4.130   0.1% |
LCAO initialization:                        44.032     0.300   0.0% |
 LCAO eigensolver:                           4.092     0.001   0.0% |
  Calculate projections:                     0.018     0.018   0.0% |
  DenseAtomicCorrection:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                 0.544     0.544   0.0% |
  Orbital Layouts:                           0.242     0.242   0.0% |
  Potential matrix:                          3.245     3.245   0.1% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              38.709    38.709   0.7% |
 Set positions (LCAO WFS):                   0.930     0.254   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.432     0.432   0.0% |
  ST tci:                                    0.188     0.188   0.0% |
  mktci:                                     0.055     0.055   0.0% |
PWDescriptor:                                0.376     0.376   0.0% |
Redistribute:                                0.448     0.448   0.0% |
SCF-cycle:                                5335.189   292.227   5.3% |-|
 Davidson:                                4315.963   817.378  14.8% |-----|
  Apply H:                                 464.818   453.661   8.2% |--|
   HMM T:                                   11.157    11.157   0.2% |
  Subspace diag:                           765.835     0.034   0.0% |
   calc_h_matrix:                          577.389   121.417   2.2% ||
    Apply H:                               455.972   444.417   8.0% |--|
     HMM T:                                 11.555    11.555   0.2% |
   diagonalize:                             16.003    16.003   0.3% |
   rotate_psi:                             172.408   172.408   3.1% ||
  calc. matrices:                         1653.643   736.887  13.3% |----|
   Apply H:                                916.756   895.001  16.2% |-----|
    HMM T:                                  21.755    21.755   0.4% |
  diagonalize:                             296.705   296.705   5.4% |-|
  rotate_psi:                              317.585   317.585   5.7% |-|
 Density:                                  439.657     0.007   0.0% |
  Atomic density matrices:                   1.792     1.792   0.0% |
  Mix:                                     172.154   172.154   3.1% ||
  Multipole moments:                         0.100     0.100   0.0% |
  Pseudo density:                          265.605   265.599   4.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              271.483     1.502   0.0% |
  Atomic:                                   45.780    29.862   0.5% |
   XC Correction:                           15.918    15.918   0.3% |
  Calculate atomic Hamiltonians:           132.117   132.117   2.4% ||
  Communicate:                               1.412     1.412   0.0% |
  Poisson:                                   0.978     0.978   0.0% |
  XC 3D grid:                               89.694    89.694   1.6% ||
 Orthonormalize:                            15.858     0.002   0.0% |
  calc_s_matrix:                             2.667     2.667   0.0% |
  inverse-cholesky:                          0.451     0.451   0.0% |
  projections:                               8.966     8.966   0.2% |
  rotate_psi_s:                              3.771     3.771   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      27.266    27.266   0.5% |
-------------------------------------------------------------------
Total:                                              5523.332 100.0%

Memory usage: 926.72 MiB
Date: Mon Mar 27 06:46:25 2023
