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

User:   lacmarco@node063.cluster
Date:   Mon Mar 27 05:33:24 2023
Arch:   x86_64
Pid:    4527
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: 175.73 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              
                          Au                   
                   Au                          
             Pd     Pd      Pd     Au          
              Au      Au     Au                
        Pd             Pd             Au       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PPd                
        Au             Pd             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:35:28  -144.967715
iter:   2 05:36:15  -141.031231  -1.26  -1.20
iter:   3 05:37:02  -139.902450  -1.57  -1.24
iter:   4 05:37:48  -132.199667  -1.45  -1.25
iter:   5 05:38:35  -124.156834  -0.83  -1.31
iter:   6 05:39:22  -119.267082  -1.29  -1.55
iter:   7 05:40:09  -115.733711  -1.93  -1.75
iter:   8 05:40:56  -113.570985  -2.16  -1.81
iter:   9 05:41:43  -112.654827  -2.17  -1.93
iter:  10 05:42:29  -112.626083  -2.26  -2.03
iter:  11 05:43:16  -112.229153  -3.09  -2.11
iter:  12 05:44:03  -112.054769  -3.46  -2.13
iter:  13 05:44:50  -111.898044  -2.93  -2.19
iter:  14 05:45:37  -111.811241c -2.75  -2.37
iter:  15 05:46:23  -111.799116c -3.66  -2.54
iter:  16 05:47:10  -111.773412c -3.86  -2.69
iter:  17 05:47:57  -111.753658c -3.74  -2.66
iter:  18 05:48:44  -111.727300c -3.74  -2.84
iter:  19 05:49:31  -111.729265c -4.48  -3.11
iter:  20 05:50:16  -111.729508c -5.00  -3.19
iter:  21 05:51:03  -111.729351c -4.97  -3.25
iter:  22 05:51:50  -111.730384c -5.31  -3.39
iter:  23 05:52:36  -111.727583c -5.40  -3.46
iter:  24 05:53:21  -111.727859c -6.03  -3.67
iter:  25 05:54:07  -111.727277c -5.88  -3.78
iter:  26 05:54:55  -111.727718c -6.09  -3.90
iter:  27 05:55:42  -111.727316c -6.44  -4.07c
iter:  28 05:56:28  -111.727669c -6.81  -4.14c
iter:  29 05:57:14  -111.727478c -6.79  -4.18c
iter:  30 05:57:59  -111.727539c -6.91  -4.30c
iter:  31 05:58:45  -111.727613c -7.58c -4.39c

Converged after 31 iterations.

Dipole moment: (-0.167665, 0.320054, -0.132538) |e|*Ang

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

Kinetic:       -183.668006
Potential:      +21.703388
External:        +0.000000
XC:             +53.846480
Entropy (-ST):   -2.089522
Local:           -2.564714
--------------------------
Free energy:   -112.772374
Extrapolated:  -111.727613

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41103    1.50627
  0   288     -0.37371    1.35498
  0   289     -0.36580    1.31992
  0   290     -0.31165    1.06072

  1   287     -0.38865    1.41845
  1   288     -0.33962    1.19801
  1   289     -0.32402    1.12204
  1   290     -0.29860    0.99555


Fermi level: -0.29949

No gap

Forces in eV/Ang:
  0 Pd    0.26330    0.09446    0.63508
  1 Pd    0.08473   -0.00770    0.44758
  2 Pd   -0.01959    0.03028    0.09089
  3 Pd    0.04061    0.16247   -0.02788
  4 Pd   -0.03718   -0.01164   -0.18902
  5 Pd   -0.00326    0.01298   -0.22277
  6 Pd   -0.13137    0.18799   -0.11767
  7 Pd   -0.25557    0.03840   -0.17291
  8 Pd    0.15968    0.08342   -0.00893
  9 Au    0.08465    0.08097   -0.21165
 10 Pd    0.02992   -0.03145    0.04298
 11 Pd    0.25259    0.02194   -0.08675
 12 Pd   -0.26290    0.15558   -0.17650
 13 Pd   -0.16999    0.04670   -0.08539
 14 Pd    0.15678    0.29861   -0.06417
 15 Pd   -0.03596   -0.46287   -0.26785
 16 Pd    0.17666    0.21272   -0.27598
 17 Pd    0.02228   -0.45823   -0.24964
 18 Pd   -0.02092    0.24614    0.13324
 19 Au    0.05588   -0.32006    0.48399
 20 Pd   -0.01632    0.23909    0.17483
 21 Pd    0.07205   -0.14109    0.00090
 22 Au   -0.19282    0.64438    0.51750
 23 Pd    0.05773    0.00877   -0.13733
 24 Pd   -0.02125   -0.02096    0.27535
 25 Pd   -0.09594   -0.07292   -0.01829
 26 Pd    0.05997   -0.03346   -0.04913
 27 Pd   -0.12220   -0.08235   -0.25291
 28 Pd   -0.18681   -0.23462   -0.13024
 29 Pd    0.16373   -0.34572   -0.22165
 30 Pd    0.12629   -0.02894   -0.12774
 31 Au   -0.25486    0.05860   -0.15505
 32 Pd   -0.12261   -0.12707   -0.44281
 33 Au    0.22165    0.00243   -0.43808
 34 Pd    0.19473   -0.00035   -0.38347
 35 Au    0.07803    0.03017    0.68740
 36 Au   -0.34956   -0.18874    0.64859
 37 Au   -0.06619   -0.25556    0.29849
 38 Au    0.06870    0.15864    0.02865

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305977    0.009446   10.132522    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082952    2.197441   10.113772    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585440    4.033082   10.897328    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796628    1.848090   10.885451    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275929    3.662522   11.688562    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484489    1.466773   11.685187    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958759    3.316116   12.514923    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151507    1.102945   12.509398    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705951    2.939291   13.345022    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903615    0.740834   13.324749    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385224    2.561435   14.169437    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612658    0.368562   14.156464    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048190    2.213769   14.966714    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262649    0.004670   14.975825    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808245    1.861704   15.797173    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583803    3.983767   15.776805    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502481    1.486746   16.595216    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281876    3.617863   16.597850    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.174971    1.123720   17.455363    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.977483    3.265311   17.490438    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893519    0.756646   18.278747    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697188    2.916840   18.261354    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.568117    0.430807   19.132240    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388005    2.565457   19.066757    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867186    4.394327   10.096549    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.654550    6.587342   10.067185    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.388228    6.224920   10.883326    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.062260    5.853662   11.682173    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748047    5.472067   12.513665    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.501188    5.094588   13.323749    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189693    4.759898   14.152365    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.638658    6.600495   14.968859    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.857050    4.383716   14.940083    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.404397    6.228509   15.759782    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093953    5.861862   16.584467    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.774531    5.498546   17.510780    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.449859    5.110286   18.326123    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.170445    4.737236   19.110339    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.978765    6.976867   19.083355    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:59:56  -139.235669  -1.16
iter:   2 06:00:36  -238.330862  -0.40  -1.46
iter:   3 06:01:15  -124.311663  -1.24  -1.16
iter:   4 06:02:01  -113.841181  -1.79  -1.78
iter:   5 06:02:47  -112.499562  -2.34  -2.12
iter:   6 06:03:34  -112.316209  -2.99  -2.29
iter:   7 06:04:19  -112.347697c -3.03  -2.37
iter:   8 06:05:04  -112.114475c -3.73  -2.38
iter:   9 06:05:50  -112.061199c -3.32  -2.61
iter:  10 06:06:37  -112.053595c -3.96  -2.85
iter:  11 06:07:23  -112.057180c -4.32  -2.93
iter:  12 06:08:09  -112.049614c -4.51  -2.98
iter:  13 06:08:52  -112.075453c -4.51  -3.08
iter:  14 06:09:38  -112.049185c -4.68  -2.97
iter:  15 06:10:23  -112.047248c -5.15  -3.25
iter:  16 06:11:07  -112.045532c -5.12  -3.42
iter:  17 06:11:54  -112.047240c -5.46  -3.51
iter:  18 06:12:38  -112.045154c -5.64  -3.59
iter:  19 06:13:25  -112.046811c -5.50  -3.65
iter:  20 06:14:11  -112.045454c -5.99  -3.77
iter:  21 06:14:56  -112.046007c -6.01  -3.83
iter:  22 06:15:40  -112.046056c -6.49  -4.11c
iter:  23 06:16:25  -112.046489c -6.59  -4.19c
iter:  24 06:17:11  -112.045968c -6.98  -4.16c
iter:  25 06:17:53  -112.046250c -7.16  -4.25c
iter:  26 06:18:26  -112.046054c -7.03  -4.32c
iter:  27 06:18:57  -112.046140c -7.41c -4.42c

Converged after 27 iterations.

Dipole moment: (0.791327, -0.531066, -0.042129) |e|*Ang

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

Kinetic:       -194.627371
Potential:      +31.146326
External:        +0.000000
XC:             +55.083244
Entropy (-ST):   -2.091346
Local:           -2.602666
--------------------------
Free energy:   -113.091813
Extrapolated:  -112.046140

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41669    1.49270
  0   288     -0.38507    1.36406
  0   289     -0.37220    1.30694
  0   290     -0.31891    1.05068

  1   287     -0.39185    1.39310
  1   288     -0.34527    1.18053
  1   289     -0.33331    1.12214
  1   290     -0.30955    1.00395


Fermi level: -0.30876

No gap

Forces in eV/Ang:
  0 Pd    0.14725    0.03654    0.29599
  1 Pd    0.08026    0.01690    0.23478
  2 Pd    0.00868    0.02671   -0.02096
  3 Pd    0.06254    0.07641   -0.00386
  4 Pd   -0.04721   -0.01946   -0.15906
  5 Pd   -0.07654    0.04880   -0.13772
  6 Pd   -0.09198   -0.01640   -0.01893
  7 Pd   -0.06748    0.01002    0.11869
  8 Pd    0.04765   -0.05001   -0.10816
  9 Au   -0.00921    0.00001   -0.02648
 10 Pd    0.04819   -0.02461   -0.18795
 11 Pd    0.05632    0.01991   -0.19586
 12 Pd    0.00663   -0.01362   -0.11631
 13 Pd    0.00053    0.01798   -0.13140
 14 Pd   -0.09541   -0.01503   -0.06849
 15 Pd   -0.02456    0.16278    0.01439
 16 Pd    0.01735   -0.09769    0.00459
 17 Pd    0.01573    0.12829    0.00859
 18 Pd    0.05867   -0.06300    0.07586
 19 Au    0.03635    0.07551    0.18937
 20 Pd    0.08293   -0.13770    0.02192
 21 Pd    0.03449   -0.01941   -0.01747
 22 Au   -0.09118   -0.02881    0.17325
 23 Pd    0.05058    0.01031   -0.05949
 24 Pd   -0.01023   -0.03703    0.08068
 25 Pd    0.03449   -0.06061    0.03152
 26 Pd    0.00986    0.01318   -0.07138
 27 Pd   -0.15465   -0.06131   -0.12450
 28 Pd   -0.03262    0.04755   -0.04723
 29 Pd    0.04244   -0.02814   -0.10580
 30 Pd    0.02774   -0.01593   -0.17204
 31 Au   -0.02036   -0.03388    0.04040
 32 Pd   -0.01543   -0.03801    0.02479
 33 Au   -0.07408   -0.04322    0.17477
 34 Pd    0.05241   -0.06275    0.06439
 35 Au    0.02312   -0.03216    0.18001
 36 Au    0.07519    0.08859    0.13436
 37 Au   -0.08103    0.06235   -0.07045
 38 Au   -0.12728    0.05445   -0.03001

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.326858    0.015116   10.176270    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093349    2.199202   10.147531    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586082    4.036577   10.896507    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804303    1.859359   10.884552    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270027    3.660151   11.667605    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475874    1.472448   11.666051    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946270    3.317433   12.510833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139676    1.104710   12.519775    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713957    2.935096   13.332775    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.904004    0.742192   13.318240    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391115    2.558156   14.149137    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.623191    0.371157   14.133106    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.044525    2.214853   14.950748    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.259859    0.007464   14.959698    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800201    1.865028   15.788437    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580453    3.994214   15.773925    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507383    1.479386   16.591104    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284008    3.624530   16.594626    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181182    1.120799   17.466081    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.982485    3.268391   17.519730    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902520    0.745254   18.284129    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702253    2.912305   18.259416    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.554688    0.438386   19.160290    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394630    2.566757   19.057802    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865686    4.389833   10.110187    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656799    6.579342   10.070404    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.390336    6.225833   10.874520    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.042916    5.845425   11.664009    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741267    5.473452   12.506200    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508679    5.085647   13.308202    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.194912    4.757631   14.130983    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.632109    6.597688   14.970778    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853269    4.377336   14.935433    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.399827    6.223715   15.771986    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.103077    5.854839   16.585241    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.778425    5.495455   17.542433    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.452409    5.117031   18.352021    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.160273    4.739926   19.107462    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.965682    6.985616   19.080479    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:19:51  -118.500899  -1.87
iter:   2 06:20:23  -148.107234  -1.18  -1.81
iter:   3 06:20:55  -115.664787  -1.85  -1.48
iter:   4 06:21:27  -112.465126  -2.40  -2.05
iter:   5 06:22:00  -112.212267  -3.06  -2.49
iter:   6 06:22:33  -112.162685  -3.50  -2.66
iter:   7 06:23:05  -112.162734c -4.10  -2.86
iter:   8 06:23:37  -112.132062c -4.12  -2.84
iter:   9 06:24:10  -112.134278c -4.45  -3.05
iter:  10 06:24:42  -112.127863c -4.91  -3.07
iter:  11 06:25:14  -112.124772c -5.06  -3.21
iter:  12 06:25:48  -112.124374c -5.11  -3.36
iter:  13 06:26:21  -112.123399c -5.33  -3.54
iter:  14 06:26:54  -112.125229c -5.69  -3.64
iter:  15 06:27:27  -112.122786c -5.73  -3.68
iter:  16 06:28:00  -112.122951c -5.64  -3.59
iter:  17 06:28:33  -112.123332c -6.19  -3.96
iter:  18 06:29:06  -112.123029c -6.27  -4.00c
iter:  19 06:29:38  -112.122888c -6.44  -4.09c
iter:  20 06:30:12  -112.122724c -6.77  -4.25c
iter:  21 06:30:44  -112.122831c -7.18  -4.43c
iter:  22 06:31:17  -112.122670c -7.05  -4.50c
iter:  23 06:31:50  -112.122830c -7.47c -4.52c

Converged after 23 iterations.

Dipole moment: (0.580138, -1.464878, 0.065781) |e|*Ang

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

Kinetic:       -195.978994
Potential:      +32.215652
External:        +0.000000
XC:             +55.247410
Entropy (-ST):   -2.083544
Local:           -2.565127
--------------------------
Free energy:   -113.164603
Extrapolated:  -112.122830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42058    1.48460
  0   288     -0.39232    1.36934
  0   289     -0.37714    1.30204
  0   290     -0.32542    1.05312

  1   287     -0.39097    1.36351
  1   288     -0.35034    1.17592
  1   289     -0.34131    1.13187
  1   290     -0.31378    0.99498


Fermi level: -0.31478

No gap

Forces in eV/Ang:
  0 Pd    0.08306    0.01434    0.09627
  1 Pd    0.06032   -0.01973    0.08530
  2 Pd    0.01032    0.03227   -0.07765
  3 Pd    0.03481    0.00803   -0.01410
  4 Pd   -0.05469   -0.02130   -0.14906
  5 Pd   -0.03931    0.03057   -0.13280
  6 Pd    0.00935   -0.01310    0.06013
  7 Pd    0.00068   -0.01038    0.13576
  8 Pd   -0.01189    0.00435   -0.02101
  9 Au   -0.00766   -0.03353    0.01063
 10 Pd   -0.02509    0.04738   -0.05097
 11 Pd   -0.04787   -0.01477   -0.02545
 12 Pd    0.02496   -0.01727    0.05435
 13 Pd    0.01257   -0.03152   -0.01956
 14 Pd   -0.04166   -0.05229   -0.02288
 15 Pd    0.00135    0.06940    0.02118
 16 Pd   -0.02354   -0.07205   -0.01918
 17 Pd    0.02417    0.05286   -0.04467
 18 Pd    0.07843   -0.03644   -0.02445
 19 Au    0.01267   -0.00123    0.07085
 20 Pd    0.02868   -0.07085   -0.01333
 21 Pd    0.05609   -0.01275   -0.03892
 22 Au   -0.01553   -0.03098    0.09537
 23 Pd   -0.00014   -0.00249   -0.04313
 24 Pd    0.00291   -0.02490    0.00113
 25 Pd    0.08407   -0.02412    0.03043
 26 Pd   -0.03209    0.02721   -0.09996
 27 Pd   -0.09940   -0.05722   -0.06622
 28 Pd   -0.00963    0.04465    0.03318
 29 Pd    0.01477    0.07807    0.00387
 30 Pd   -0.05217    0.05810   -0.03903
 31 Au   -0.00497   -0.02991    0.02096
 32 Pd    0.00757   -0.00456    0.05549
 33 Au    0.01071    0.00997    0.02080
 34 Pd    0.01542   -0.02863    0.01004
 35 Au    0.01628   -0.01205    0.08238
 36 Au    0.02563    0.03886    0.07913
 37 Au   -0.03186    0.08570   -0.03988
 38 Au   -0.12243    0.02459    0.00234

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.350232    0.020391   10.213766    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107529    2.196648   10.177788    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587755    4.043258   10.884823    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813016    1.866354   10.881716    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258851    3.655799   11.634497    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466477    1.479486   11.635846    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941887    3.317703   12.517688    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132933    1.104093   12.543331    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716580    2.935078   13.324890    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903773    0.738185   13.315449    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389593    2.564143   14.134085    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.621965    0.369984   14.119689    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.044533    2.214057   14.951768    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.259145    0.003960   14.949867    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792225    1.860926   15.780991    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579087    4.004426   15.773572    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507197    1.467405   16.583835    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288832    3.630791   16.583911    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195651    1.116404   17.467446    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.986869    3.266153   17.546429    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910184    0.732251   18.285718    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713689    2.907235   18.252560    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.545417    0.442631   19.190747    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.397599    2.566924   19.046349    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865389    4.384046   10.118073    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669971    6.571882   10.076212    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.386623    6.230139   10.855002    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.018915    5.832549   11.644394    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735418    5.478699   12.507433    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515372    5.091310   13.300941    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189815    4.765710   14.115734    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.626407    6.592511   14.973260    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851871    4.373025   14.938130    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.402046    6.223565   15.775397    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.110777    5.847740   16.583317    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.783195    5.492718   17.573834    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.453935    5.123774   18.380420    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.150862    4.751937   19.103058    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.942214    6.994272   19.080083    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:32:40  -114.837704  -2.03
iter:   2 06:33:13  -131.866009  -1.52  -2.00
iter:   3 06:33:46  -113.766597  -2.11  -1.62
iter:   4 06:34:19  -112.283394  -2.72  -2.20
iter:   5 06:34:52  -112.206303  -3.37  -2.68
iter:   6 06:35:25  -112.185849c -4.00  -2.84
iter:   7 06:35:58  -112.181272c -4.48  -2.99
iter:   8 06:36:31  -112.169349c -4.24  -3.04
iter:   9 06:37:04  -112.171956c -5.02  -3.26
iter:  10 06:37:50  -112.165968c -5.00  -3.26
iter:  11 06:38:31  -112.166689c -5.41  -3.46
iter:  12 06:39:08  -112.166156c -5.43  -3.58
iter:  13 06:39:49  -112.166046c -5.67  -3.65
iter:  14 06:40:26  -112.166503c -5.82  -3.74
iter:  15 06:41:04  -112.165915c -6.24  -3.97
iter:  16 06:41:43  -112.166249c -6.16  -3.96
iter:  17 06:42:16  -112.166188c -6.56  -4.11c
iter:  18 06:42:58  -112.165943c -6.78  -4.19c
iter:  19 06:43:40  -112.166290c -6.98  -4.27c
iter:  20 06:44:13  -112.165998c -6.96  -4.24c
iter:  21 06:45:00  -112.166035c -7.20  -4.41c
iter:  22 06:45:40  -112.166027c -7.37  -4.52c
iter:  23 06:46:23  -112.166053c -7.20  -4.62c
iter:  24 06:46:56  -112.166088c -7.90c -4.90c

Converged after 24 iterations.

Dipole moment: (0.154594, -2.136522, 0.146410) |e|*Ang

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

Kinetic:       -197.619540
Potential:      +33.563812
External:        +0.000000
XC:             +55.481001
Entropy (-ST):   -2.070408
Local:           -2.556158
--------------------------
Free energy:   -113.201293
Extrapolated:  -112.166088

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42781    1.47778
  0   288     -0.40317    1.37731
  0   289     -0.38438    1.29405
  0   290     -0.33414    1.05173

  1   287     -0.39513    1.34234
  1   288     -0.35912    1.17487
  1   289     -0.35214    1.14083
  1   290     -0.32086    0.98537


Fermi level: -0.32378

No gap

Forces in eV/Ang:
  0 Pd    0.04066   -0.00459   -0.05154
  1 Pd    0.03212   -0.05337   -0.01355
  2 Pd   -0.00638    0.02099   -0.05607
  3 Pd    0.00476   -0.02365   -0.01217
  4 Pd   -0.02833   -0.02167   -0.06067
  5 Pd    0.01649   -0.00260   -0.04028
  6 Pd    0.02888    0.00573    0.09340
  7 Pd    0.01576    0.00797    0.07156
  8 Pd   -0.01870    0.03757    0.01166
  9 Au   -0.00518    0.00390    0.01477
 10 Pd   -0.05285    0.04087    0.00334
 11 Pd   -0.03390    0.03260   -0.02159
 12 Pd    0.01117    0.00826    0.08611
 13 Pd   -0.02848   -0.02544    0.04026
 14 Pd    0.00831   -0.02156    0.01623
 15 Pd    0.01746   -0.01463    0.03242
 16 Pd    0.00717   -0.00126   -0.01287
 17 Pd   -0.00638   -0.01666   -0.00521
 18 Pd   -0.00328   -0.02494   -0.02784
 19 Au    0.01248   -0.01065    0.00430
 20 Pd    0.02296   -0.01327   -0.01801
 21 Pd    0.03994   -0.02539   -0.04219
 22 Au   -0.01999    0.00381    0.00388
 23 Pd   -0.00155    0.00264   -0.05943
 24 Pd    0.01625    0.00122   -0.02056
 25 Pd    0.05588    0.00869    0.01167
 26 Pd   -0.02100    0.02348   -0.08509
 27 Pd   -0.02979   -0.02826   -0.00054
 28 Pd   -0.00432   -0.00554    0.02310
 29 Pd   -0.03156    0.05587   -0.00837
 30 Pd   -0.02802    0.00279    0.00655
 31 Au    0.02003   -0.03310    0.02354
 32 Pd    0.00099   -0.00157    0.06925
 33 Au    0.01307    0.02254    0.02391
 34 Pd    0.01612    0.00454    0.00313
 35 Au   -0.02389    0.00826    0.02043
 36 Au   -0.00672    0.00038    0.00965
 37 Au    0.00026    0.02941   -0.01964
 38 Au   -0.03026    0.00734   -0.00211

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.363113    0.021665   10.220833    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115930    2.189455   10.186879    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587311    4.047770   10.875283    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816401    1.866324   10.879450    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252192    3.651808   11.617244    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465630    1.481288   11.622034    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942927    3.318833   12.530473    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131828    1.105304   12.558426    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715909    2.939431   13.323160    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903172    0.738210   13.315754    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383291    2.570089   14.128803    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619034    0.374419   14.110913    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045264    2.215261   14.960744    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254760    0.000430   14.950888    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790775    1.858056   15.780410    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580599    4.005588   15.777122    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508945    1.464106   16.580004    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289220    3.630408   16.580590    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198794    1.112090   17.465725    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.990082    3.264558   17.556567    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915903    0.726625   18.284574    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.721816    2.902213   18.245498    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.538987    0.445498   19.201370    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.398956    2.567496   19.035058    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867221    4.382463   10.119042    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679965    6.570414   10.079269    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383545    6.234112   10.838953    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.007667    5.825209   11.637854    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.732643    5.478975   12.509493    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.513703    5.098096   13.296071    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186067    4.767219   14.110552    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.626822    6.586864   14.976959    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851099    4.370997   14.946667    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.403662    6.225784   15.780607    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.115784    5.845994   16.583197    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.781585    5.492861   17.587445    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.453452    5.125916   18.391198    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.147620    4.758205   19.099479    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.932056    6.998228   19.079337    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:47:45  -112.286873  -2.66
iter:   2 06:48:18  -112.277229  -3.19  -2.68
iter:   3 06:48:52  -112.282362c -3.60  -2.80
iter:   4 06:49:25  -112.188643c -4.08  -2.64
iter:   5 06:50:16  -112.182380c -4.77  -3.23
iter:   6 06:51:10  -112.180255c -4.96  -3.37
iter:   7 06:52:01  -112.179220c -5.09  -3.47
iter:   8 06:52:51  -112.178897c -5.33  -3.62
iter:   9 06:53:36  -112.179961c -5.51  -3.76
iter:  10 06:54:21  -112.178775c -5.98  -3.92
iter:  11 06:55:06  -112.179794c -6.04  -3.81
iter:  12 06:56:06  -112.179676c -6.30  -4.05c
iter:  13 06:56:55  -112.179363c -6.28  -4.16c
iter:  14 06:57:48  -112.179291c -6.71  -4.33c
iter:  15 06:58:37  -112.179173c -6.93  -4.40c
iter:  16 06:59:25  -112.179504c -7.18  -4.47c
iter:  17 07:00:18  -112.179201c -7.24  -4.39c
iter:  18 07:01:17  -112.179199c -7.70c -4.58c

Converged after 18 iterations.

Dipole moment: (-0.081153, -2.228665, 0.159587) |e|*Ang

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

Kinetic:       -198.215282
Potential:      +34.021328
External:        +0.000000
XC:             +55.596168
Entropy (-ST):   -2.064807
Local:           -2.549010
--------------------------
Free energy:   -113.211603
Extrapolated:  -112.179199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43126    1.47440
  0   288     -0.40752    1.37744
  0   289     -0.38812    1.29135
  0   290     -0.33858    1.05231

  1   287     -0.39814    1.33653
  1   288     -0.36376    1.17640
  1   289     -0.35796    1.14814
  1   290     -0.32462    0.98258


Fermi level: -0.32811

No gap

Forces in eV/Ang:
  0 Pd    0.02142   -0.00805   -0.04041
  1 Pd    0.02069   -0.02992   -0.00371
  2 Pd   -0.01120   -0.00247   -0.01758
  3 Pd   -0.00368   -0.00392    0.00454
  4 Pd    0.00167   -0.01063   -0.00563
  5 Pd    0.03334   -0.01359   -0.00152
  6 Pd    0.01057    0.00272    0.01780
  7 Pd    0.00118    0.00148    0.00228
  8 Pd   -0.01259    0.03464    0.00236
  9 Au   -0.00696    0.01520    0.01849
 10 Pd   -0.01964    0.02292    0.01001
 11 Pd   -0.01768    0.01103   -0.00470
 12 Pd   -0.00780   -0.00814    0.06845
 13 Pd   -0.01770   -0.01246    0.02660
 14 Pd    0.01782   -0.00888    0.01471
 15 Pd    0.01366   -0.01267    0.01720
 16 Pd    0.00446   -0.00377   -0.01724
 17 Pd    0.00363   -0.00688    0.00286
 18 Pd   -0.00148   -0.01005   -0.01406
 19 Au   -0.00023   -0.01964   -0.00042
 20 Pd   -0.02304    0.01849   -0.01536
 21 Pd   -0.00101    0.00365   -0.02631
 22 Au    0.00430    0.00965   -0.01419
 23 Pd    0.00794   -0.00305   -0.02531
 24 Pd    0.00266    0.00217    0.00275
 25 Pd    0.00558    0.01608    0.00474
 26 Pd    0.00501    0.00613   -0.03561
 27 Pd    0.01689    0.00089    0.00339
 28 Pd   -0.01126   -0.00534    0.01192
 29 Pd   -0.01001    0.03159   -0.01148
 30 Pd   -0.03869   -0.00201    0.02613
 31 Au    0.00802   -0.01794    0.00884
 32 Pd    0.00820    0.00804    0.05829
 33 Au    0.03218   -0.00138   -0.01464
 34 Pd   -0.01658   -0.00014    0.00524
 35 Au   -0.00848    0.00269    0.00399
 36 Au   -0.02910   -0.00885   -0.01429
 37 Au    0.01718   -0.00371   -0.01409
 38 Au    0.00268    0.01120    0.00487

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.369258    0.021054   10.218490    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120757    2.184214   10.189430    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585827    4.048508   10.870897    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816958    1.866188   10.879569    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250795    3.649510   11.612150    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469344    1.480169   11.618307    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944038    3.319244   12.535311    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131470    1.105777   12.562548    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714344    2.944494   13.322497    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.902059    0.740147   13.318152    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379727    2.574153   14.127936    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616353    0.376841   14.107447    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.044542    2.214300   14.970870    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.251651   -0.001826   14.953825    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792180    1.856106   15.781829    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582552    4.005306   15.780261    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509898    1.462285   16.577115    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289862    3.630363   16.580419    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199609    1.109451   17.463924    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.990888    3.262235   17.559476    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914543    0.726996   18.282401    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.723507    2.901618   18.240544    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.537803    0.446909   19.202491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.400528    2.567269   19.029197    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867885    4.382214   10.119953    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682963    6.571881   10.080698    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383600    6.235805   10.830672    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006728    5.823511   11.636337    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.730501    5.478715   12.511250    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512256    5.103568   13.293082    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180371    4.767206   14.111961    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.627924    6.583171   14.979147    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851972    4.371465   14.956290    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.407671    6.225806   15.780916    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.114863    5.845255   16.584369    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.780270    5.493040   17.591499    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.450142    5.125788   18.392061    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.148753    4.759468   19.096398    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.929563    7.000739   19.079639    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:02:28  -112.254175  -3.19
iter:   2 07:03:15  -113.327531  -2.99  -2.72
iter:   3 07:04:01  -112.204140  -3.40  -2.19
iter:   4 07:04:48  -112.184725  -4.24  -3.14
iter:   5 07:05:35  -112.183912c -5.07  -3.51
iter:   6 07:06:22  -112.183797c -5.40  -3.54
iter:   7 07:07:10  -112.183505c -5.48  -3.74
iter:   8 07:07:57  -112.183394c -5.97  -3.93
iter:   9 07:08:44  -112.184477c -6.15  -4.01c
iter:  10 07:09:30  -112.183669c -6.33  -3.97
iter:  11 07:10:17  -112.183631c -6.63  -4.20c
iter:  12 07:11:03  -112.183926c -6.63  -4.28c
iter:  13 07:11:50  -112.183623c -6.87  -4.30c
iter:  14 07:12:32  -112.183581c -7.20  -4.56c
iter:  15 07:13:19  -112.183542c -7.42c -4.64c

Converged after 15 iterations.

Dipole moment: (-0.188088, -2.165508, 0.154744) |e|*Ang

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

Kinetic:       -198.325129
Potential:      +34.094627
External:        +0.000000
XC:             +55.626817
Entropy (-ST):   -2.063361
Local:           -2.548176
--------------------------
Free energy:   -113.215223
Extrapolated:  -112.183542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43272    1.47491
  0   288     -0.40836    1.37533
  0   289     -0.38903    1.28944
  0   290     -0.34033    1.05440

  1   287     -0.39968    1.33743
  1   288     -0.36480    1.17498
  1   289     -0.36032    1.15317
  1   290     -0.32582    0.98192


Fermi level: -0.32944

No gap

Forces in eV/Ang:
  0 Pd    0.01089   -0.01016   -0.02102
  1 Pd    0.01156   -0.00761   -0.00167
  2 Pd    0.00166   -0.00568   -0.00780
  3 Pd    0.01192   -0.00133    0.00629
  4 Pd    0.00686    0.00427    0.00235
  5 Pd    0.01242   -0.00397    0.00093
  6 Pd   -0.01251    0.00689    0.02279
  7 Pd   -0.00306    0.00152    0.00554
  8 Pd   -0.00253    0.01652    0.00439
  9 Au   -0.00764    0.01461    0.00923
 10 Pd   -0.00241    0.00365    0.00035
 11 Pd   -0.00196    0.00747   -0.01598
 12 Pd   -0.00572   -0.00595    0.00927
 13 Pd   -0.00792   -0.00830    0.00208
 14 Pd    0.01337   -0.00222   -0.00255
 15 Pd    0.01238   -0.00644   -0.00415
 16 Pd    0.00499    0.00459   -0.01007
 17 Pd   -0.00590   -0.00758    0.00914
 18 Pd   -0.01243   -0.01000    0.00071
 19 Au   -0.00447   -0.00485    0.00176
 20 Pd   -0.00001   -0.00295   -0.00100
 21 Pd   -0.00030   -0.00603   -0.00361
 22 Au   -0.00519    0.00490   -0.01894
 23 Pd   -0.00114    0.00264   -0.01430
 24 Pd    0.00074   -0.00211    0.00183
 25 Pd    0.00378    0.00199    0.00680
 26 Pd    0.00897   -0.00090   -0.01430
 27 Pd    0.00857    0.00460    0.00421
 28 Pd   -0.00924    0.00392    0.01200
 29 Pd   -0.00526    0.01032   -0.02088
 30 Pd    0.00241   -0.01339   -0.00019
 31 Au    0.00669   -0.00902   -0.00280
 32 Pd   -0.00878   -0.00506    0.01794
 33 Au    0.00086   -0.00009   -0.00876
 34 Pd   -0.00640    0.00261    0.01250
 35 Au   -0.01400    0.00442    0.00305
 36 Au    0.00002    0.00225   -0.01149
 37 Au   -0.00047   -0.00354   -0.00811
 38 Au    0.00978    0.01046    0.00375

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.062    20.062   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     83.356    83.356   1.4% ||
Hamiltonian:                                13.165     0.078   0.0% |
 Atomic:                                     2.816     1.956   0.0% |
  XC Correction:                             0.860     0.860   0.0% |
 Calculate atomic Hamiltonians:              6.423     6.423   0.1% |
 Communicate:                                0.170     0.170   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 3.628     3.628   0.1% |
LCAO initialization:                        67.576     0.391   0.0% |
 LCAO eigensolver:                           5.074     0.002   0.0% |
  Calculate projections:                     0.032     0.032   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.443     0.443   0.0% |
  Potential matrix:                          4.494     4.494   0.1% |
  Sum over cells:                            0.058     0.058   0.0% |
 LCAO to grid:                              60.944    60.944   1.0% |
 Set positions (LCAO WFS):                   1.167     0.260   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:                                    0.225     0.225   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.455     0.455   0.0% |
Redistribute:                                0.903     0.903   0.0% |
SCF-cycle:                                5799.349   469.081   7.8% |--|
 Davidson:                                4581.245   975.878  16.2% |-----|
  Apply H:                                 471.719   461.171   7.7% |--|
   HMM T:                                   10.549    10.549   0.2% |
  Subspace diag:                           776.091     0.045   0.0% |
   calc_h_matrix:                          565.250   113.918   1.9% ||
    Apply H:                               451.333   440.627   7.3% |--|
     HMM T:                                 10.706    10.706   0.2% |
   diagonalize:                             22.702    22.702   0.4% |
   rotate_psi:                             188.093   188.093   3.1% ||
  calc. matrices:                         1631.064   722.583  12.0% |----|
   Apply H:                                908.481   887.629  14.8% |-----|
    HMM T:                                  20.852    20.852   0.3% |
  diagonalize:                             363.881   363.881   6.1% |-|
  rotate_psi:                              362.612   362.612   6.0% |-|
 Density:                                  440.664     0.008   0.0% |
  Atomic density matrices:                   2.172     2.172   0.0% |
  Mix:                                     188.046   188.046   3.1% ||
  Multipole moments:                         0.108     0.108   0.0% |
  Pseudo density:                          250.329   250.321   4.2% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              291.555     1.767   0.0% |
  Atomic:                                   51.523    32.222   0.5% |
   XC Correction:                           19.301    19.301   0.3% |
  Calculate atomic Hamiltonians:           146.907   146.907   2.4% ||
  Communicate:                               7.501     7.501   0.1% |
  Poisson:                                   0.975     0.975   0.0% |
  XC 3D grid:                               82.883    82.883   1.4% ||
 Orthonormalize:                            16.803     0.003   0.0% |
  calc_s_matrix:                             2.279     2.279   0.0% |
  inverse-cholesky:                          0.561     0.561   0.0% |
  projections:                              10.027    10.027   0.2% |
  rotate_psi_s:                              3.933     3.933   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      28.654    28.654   0.5% |
-------------------------------------------------------------------
Total:                                              6013.521 100.0%

Memory usage: 930.95 MiB
Date: Mon Mar 27 07:13:37 2023
