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

User:   lacmarco@node039.cluster
Date:   Mon Mar 27 06:58:38 2023
Arch:   x86_64
Pid:    90168
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 33971, 34027
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*35*140 grid
  Fine grid: 84*70*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 173.66 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Au                          
             Pd     Au      Pd     Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PPd             Pd             
           Au             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PPd                
        Au             Pd             Pd       
                PPd    Au       Au             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 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 Au     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 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 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 Pd     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 Au     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 Pd     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 07:00:03  -145.296184
iter:   2 07:00:33  -136.025222  -1.30  -1.20
iter:   3 07:01:04  -132.023128  -1.61  -1.26
iter:   4 07:01:35  -175.204704  -0.68  -1.30
iter:   5 07:02:06  -125.900061  -0.84  -1.24
iter:   6 07:02:37  -117.081087  -1.74  -1.73
iter:   7 07:03:07  -114.352277  -2.21  -1.82
iter:   8 07:03:39  -113.706380  -1.87  -1.87
iter:   9 07:04:10  -113.078174  -2.54  -1.92
iter:  10 07:04:40  -112.709322  -2.84  -1.97
iter:  11 07:05:11  -112.328431  -2.80  -2.05
iter:  12 07:05:42  -112.286108  -2.90  -2.11
iter:  13 07:06:14  -112.320724c -3.12  -2.21
iter:  14 07:06:44  -112.182219c -3.46  -2.27
iter:  15 07:07:15  -112.058721c -2.97  -2.43
iter:  16 07:07:46  -112.045903c -3.53  -2.74
iter:  17 07:08:17  -112.042708c -4.02  -2.92
iter:  18 07:08:48  -112.041300c -4.40  -3.00
iter:  19 07:09:18  -112.038134c -4.37  -2.99
iter:  20 07:09:49  -112.037336c -5.03  -3.11
iter:  21 07:10:20  -112.037450c -5.04  -3.13
iter:  22 07:10:52  -112.036674c -4.91  -3.21
iter:  23 07:11:22  -112.036559c -5.57  -3.39
iter:  24 07:11:53  -112.036551c -5.41  -3.54
iter:  25 07:12:24  -112.036436c -5.73  -3.81
iter:  26 07:12:55  -112.036648c -6.39  -4.06c
iter:  27 07:13:26  -112.036337c -6.32  -4.00c
iter:  28 07:13:56  -112.036346c -6.38  -4.02c
iter:  29 07:14:28  -112.036317c -6.77  -4.25c
iter:  30 07:14:59  -112.036316c -7.09  -4.37c
iter:  31 07:15:30  -112.036310c -7.28  -4.42c
iter:  32 07:16:00  -112.036267c -7.21  -4.50c
iter:  33 07:16:31  -112.036334c -7.68c -4.57c

Converged after 33 iterations.

Dipole moment: (-0.716947, -1.537838, 0.182158) |e|*Ang

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

Kinetic:       -186.492080
Potential:      +21.993422
External:        +0.000000
XC:             +56.339984
Entropy (-ST):   -2.162150
Local:           -2.796585
--------------------------
Free energy:   -113.117409
Extrapolated:  -112.036334

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39327    1.47788
  0   291     -0.34085    1.25257
  0   292     -0.32368    1.17062
  0   293     -0.30914    1.09925

  1   290     -0.34175    1.25674
  1   291     -0.33289    1.21493
  1   292     -0.31571    1.13167
  1   293     -0.28005    0.95415


Fermi level: -0.28922

No gap

Forces in eV/Ang:
  0 Pd    0.14443    0.09039    0.42152
  1 Pd    0.05763   -0.03343    0.27929
  2 Pd    0.16803    0.02421    0.10029
  3 Pd    0.12849    0.01066    0.01857
  4 Pd   -0.09680    0.21184   -0.39135
  5 Pd   -0.22984   -0.04005   -0.40395
  6 Pd   -0.08899    0.27397    0.01993
  7 Au   -0.15103   -0.03095   -0.34999
  8 Pd    0.06556    0.17146   -0.17193
  9 Au    0.16903   -0.14664   -0.13380
 10 Au   -0.11359    0.12250    0.17623
 11 Pd    0.13301   -0.24485   -0.03080
 12 Pd   -0.14438    0.02885    0.06761
 13 Pd    0.00105   -0.24254    0.22606
 14 Au    0.19485   -0.01690    0.09335
 15 Pd   -0.08115    0.15559   -0.13771
 16 Pd    0.05535   -0.19448   -0.03512
 17 Pd    0.15195    0.03150   -0.10640
 18 Pd    0.13299   -0.18689    0.14611
 19 Au   -0.08106    0.12801    0.70946
 20 Pd   -0.00890   -0.14287    0.10511
 21 Pd   -0.04771   -0.05360    0.07121
 22 Pd    0.06435   -0.04238   -0.08122
 23 Au    0.08951   -0.12563    0.32826
 24 Au   -0.07431   -0.10478   -0.28574
 25 Pd    0.07313   -0.04352   -0.09525
 26 Pd    0.05303   -0.03118   -0.02726
 27 Pd   -0.33113   -0.12462   -0.13132
 28 Pd    0.00434   -0.22021    0.26306
 29 Pd    0.04118   -0.04812    0.01410
 30 Pd    0.14137    0.24411    0.02152
 31 Pd   -0.18142   -0.21711    0.11734
 32 Pd   -0.04112    0.27490   -0.30308
 33 Pd    0.12649   -0.06916   -0.14676
 34 Pd    0.06053    0.11417    0.00527
 35 Pd   -0.00925    0.18443    0.17007
 36 Au   -0.17825    0.24319    0.34091
 37 Pd    0.01856    0.17645   -0.31022
 38 Pd   -0.21892   -0.12739   -0.56781

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294092    0.009039   10.111166    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080244    2.194869   10.096943    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604203    4.032477   10.898269    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805416    1.832909   10.890096    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269969    3.684870   11.668329    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461832    1.461470   11.667069    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962999    3.324715   12.528683    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.161962    1.096011   12.491690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696540    2.948095   13.328722    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.912054    0.718073   13.332535    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.370873    2.576831   14.182764    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600701    0.341883   14.162060    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060043    2.201097   14.991127    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279753   -0.024254   15.006972    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.812052    1.830154   15.812925    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579285    4.045614   15.789819    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490351    1.446026   16.619304    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294843    3.666837   16.612176    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190365    1.080417   17.456652    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.963792    3.310119   17.512987    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894261    0.718450   18.271777    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685212    2.925589   18.268388    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593835    0.362130   19.072369    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.391183    2.552018   19.113318    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861883    4.385946   10.040440    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671459    6.590284   10.059489    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.387536    6.225150   10.885513    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.041368    5.849436   11.694332    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767164    5.473509   12.552996    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488934    5.124350   13.347325    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191202    4.787204   14.167292    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646004    6.572924   14.996099    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865202    4.423914   14.954057    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394881    6.221352   15.788914    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.080534    5.873316   16.623343    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.765805    5.513973   17.459049    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.466991    5.153481   18.295358    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.178921    4.780438   19.049470    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.950006    6.948266   19.023711    ( 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 07:17:51  -114.412894  -1.59
iter:   2 07:18:52  -114.198875  -2.01  -2.06
iter:   3 07:19:40  -114.900729  -2.36  -2.11
iter:   4 07:20:25  -112.645456  -2.76  -2.00
iter:   5 07:20:58  -112.389797  -3.38  -2.37
iter:   6 07:21:32  -112.316016  -3.33  -2.58
iter:   7 07:22:04  -112.291192c -4.16  -2.72
iter:   8 07:22:37  -112.276384c -3.71  -2.83
iter:   9 07:23:10  -112.272072c -4.30  -2.98
iter:  10 07:23:44  -112.270495c -4.65  -3.09
iter:  11 07:24:16  -112.269170c -4.69  -3.18
iter:  12 07:24:49  -112.274738c -4.77  -3.30
iter:  13 07:25:23  -112.269500c -5.09  -3.22
iter:  14 07:25:56  -112.269528c -5.55  -3.52
iter:  15 07:26:28  -112.268624c -5.24  -3.59
iter:  16 07:27:01  -112.268372c -5.60  -3.72
iter:  17 07:27:35  -112.268257c -5.87  -3.86
iter:  18 07:28:08  -112.268198c -6.30  -3.90
iter:  19 07:28:41  -112.268204c -6.56  -3.86
iter:  20 07:29:14  -112.268081c -6.46  -3.98
iter:  21 07:29:47  -112.268094c -6.50  -4.07c
iter:  22 07:30:20  -112.268042c -6.89  -4.13c
iter:  23 07:30:52  -112.268073c -7.01  -4.19c
iter:  24 07:31:25  -112.268186c -6.81  -4.26c
iter:  25 07:31:58  -112.268121c -7.08  -4.30c
iter:  26 07:32:30  -112.268156c -7.09  -4.24c
iter:  27 07:33:03  -112.268126c -7.26  -4.51c
iter:  28 07:33:36  -112.268114c -7.08  -4.60c
iter:  29 07:34:09  -112.268092c -7.88c -4.77c

Converged after 29 iterations.

Dipole moment: (-0.258327, -0.953721, 0.109461) |e|*Ang

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

Kinetic:       -191.475074
Potential:      +26.076130
External:        +0.000000
XC:             +57.021533
Entropy (-ST):   -2.149846
Local:           -2.815757
--------------------------
Free energy:   -113.343015
Extrapolated:  -112.268092

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40716    1.47649
  0   291     -0.35991    1.27495
  0   292     -0.33646    1.16347
  0   293     -0.32208    1.09277

  1   290     -0.36245    1.28666
  1   291     -0.34599    1.20944
  1   292     -0.32654    1.11486
  1   293     -0.28655    0.91562


Fermi level: -0.30347

No gap

Forces in eV/Ang:
  0 Pd    0.05288   -0.00431    0.13346
  1 Pd    0.10357    0.02293    0.11345
  2 Pd    0.02803    0.06484   -0.01836
  3 Pd    0.03379    0.04356   -0.01477
  4 Pd   -0.08115    0.01209   -0.16967
  5 Pd   -0.09481    0.01968   -0.17444
  6 Pd   -0.08629    0.01380    0.01886
  7 Au   -0.09835    0.02690    0.22401
  8 Pd    0.00590   -0.07129   -0.03162
  9 Au   -0.05551    0.04254    0.05291
 10 Au    0.03304   -0.06076   -0.11861
 11 Pd    0.07890    0.02235   -0.08852
 12 Pd    0.07333   -0.04274    0.02799
 13 Pd    0.03682    0.07966   -0.07742
 14 Au   -0.11377    0.07422   -0.01170
 15 Pd   -0.04094    0.06673    0.10451
 16 Pd    0.09453    0.01794    0.05466
 17 Pd   -0.02485    0.00299    0.09582
 18 Pd    0.10836    0.06907    0.03451
 19 Au    0.11196   -0.01688    0.28114
 20 Pd    0.03835   -0.02077    0.02501
 21 Pd    0.05454   -0.00320    0.03424
 22 Pd   -0.05787    0.01697   -0.07775
 23 Au    0.03913    0.09040    0.06730
 24 Au    0.02100   -0.03855   -0.11338
 25 Pd    0.07264   -0.11009   -0.00972
 26 Pd   -0.00200   -0.01315   -0.11406
 27 Pd   -0.08191   -0.03822   -0.11039
 28 Pd   -0.03552    0.04336   -0.09508
 29 Pd    0.07118    0.00727    0.00149
 30 Pd    0.00475   -0.00946   -0.01500
 31 Pd    0.04021    0.06377    0.01860
 32 Pd   -0.07408   -0.14224    0.13737
 33 Pd   -0.01008   -0.08190    0.00265
 34 Pd    0.04971   -0.06359   -0.08161
 35 Pd    0.00835   -0.04925    0.12336
 36 Au   -0.06355   -0.03101    0.17189
 37 Pd   -0.12495    0.10947   -0.12900
 38 Pd   -0.11626   -0.11119   -0.24943

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303913    0.010800   10.137379    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093831    2.196719   10.117245    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.611700    4.040685   10.898630    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812598    1.838284   10.888830    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258029    3.691598   11.638627    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444955    1.462773   11.636492    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950651    3.333201   12.531394    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.146646    1.098389   12.509180    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698875    2.944035   13.320705    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.909783    0.719385   13.335384    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.371899    2.572778   14.173276    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613286    0.338366   14.150910    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065021    2.196808   14.996103    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284096   -0.020994   15.003562    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.803597    1.838432   15.813894    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572451    4.057338   15.798620    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502821    1.443255   16.624832    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295739    3.667977   16.620743    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206402    1.083830   17.464360    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.974886    3.311348   17.563731    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898534    0.712434   18.277344    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690410    2.923870   18.274187    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588663    0.363057   19.061218    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.398015    2.559467   19.129437    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.862481    4.378799   10.019986    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681808    6.576286   10.055962    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.388630    6.222827   10.871458    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.023465    5.841831   11.678099    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.763109    5.473072   12.548443    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498311    5.123995   13.347853    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195303    4.792214   14.166074    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646170    6.574959   15.001222    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.855486    4.414128   14.962566    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396869    6.210016   15.785546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.087880    5.868722   16.613908    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766552    5.512822   17.477775    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.455073    5.155941   18.324056    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.164738    4.797695   19.026570    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.930888    6.932037   18.980235    ( 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 07:34:57  -113.397887  -2.03
iter:   2 07:35:30  -115.045621  -2.12  -2.18
iter:   3 07:36:02  -113.983077  -2.48  -2.07
iter:   4 07:36:34  -112.444998  -3.10  -2.14
iter:   5 07:37:07  -112.367226  -3.72  -2.74
iter:   6 07:37:40  -112.359846c -4.08  -2.95
iter:   7 07:38:14  -112.355980c -4.30  -3.04
iter:   8 07:38:47  -112.352561c -4.67  -3.18
iter:   9 07:39:20  -112.351776c -4.89  -3.27
iter:  10 07:39:53  -112.352862c -5.18  -3.39
iter:  11 07:40:26  -112.351546c -5.08  -3.38
iter:  12 07:40:58  -112.351109c -5.54  -3.63
iter:  13 07:41:32  -112.351107c -5.71  -3.75
iter:  14 07:42:05  -112.350977c -6.14  -3.88
iter:  15 07:42:38  -112.350824c -5.85  -3.93
iter:  16 07:43:10  -112.350904c -6.31  -4.10c
iter:  17 07:43:44  -112.350704c -6.73  -4.06c
iter:  18 07:44:17  -112.350687c -6.87  -4.21c
iter:  19 07:44:49  -112.350636c -6.63  -4.30c
iter:  20 07:45:22  -112.350651c -7.34  -4.48c
iter:  21 07:45:56  -112.350660c -7.27  -4.52c
iter:  22 07:46:29  -112.350677c -7.33  -4.60c
iter:  23 07:47:02  -112.350727c -7.62c -4.72c

Converged after 23 iterations.

Dipole moment: (-0.744615, -0.758017, 0.084514) |e|*Ang

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

Kinetic:       -193.513967
Potential:      +27.664822
External:        +0.000000
XC:             +57.367573
Entropy (-ST):   -2.135873
Local:           -2.801219
--------------------------
Free energy:   -113.418663
Extrapolated:  -112.350727

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41673    1.47348
  0   291     -0.37056    1.27631
  0   292     -0.34830    1.17070
  0   293     -0.33211    1.09119

  1   290     -0.37566    1.29972
  1   291     -0.35546    1.20524
  1   292     -0.33454    1.10323
  1   293     -0.29584    0.91033


Fermi level: -0.31382

No gap

Forces in eV/Ang:
  0 Pd    0.05981   -0.00611    0.03000
  1 Pd    0.06755   -0.03327    0.08737
  2 Pd   -0.04759    0.04198   -0.04251
  3 Pd   -0.04012    0.02472   -0.01217
  4 Pd   -0.02705   -0.06927   -0.07332
  5 Pd    0.00249    0.01981   -0.09133
  6 Pd   -0.02144   -0.01716    0.00534
  7 Au   -0.00415    0.01571    0.11624
  8 Pd   -0.01331   -0.01777    0.03468
  9 Au   -0.03104    0.01649   -0.00655
 10 Au   -0.01375    0.04574   -0.03220
 11 Pd   -0.01466    0.07854   -0.03688
 12 Pd    0.02160    0.03169    0.08797
 13 Pd    0.03932    0.02313   -0.03978
 14 Au    0.01867    0.00098    0.02192
 15 Pd    0.01265   -0.02924    0.05799
 16 Pd    0.02757    0.05927    0.00026
 17 Pd   -0.02156   -0.04355    0.02010
 18 Pd    0.06006    0.10208   -0.02227
 19 Au    0.05170   -0.02936    0.13179
 20 Pd    0.05231   -0.01333    0.00516
 21 Pd    0.08446   -0.02267    0.02479
 22 Pd   -0.07641    0.04607   -0.08116
 23 Au    0.01707    0.05780    0.01447
 24 Au    0.04418   -0.01380   -0.02483
 25 Pd    0.01258   -0.01354    0.04358
 26 Pd   -0.04476    0.03907   -0.09050
 27 Pd    0.01769   -0.02812   -0.07359
 28 Pd   -0.03661    0.01387   -0.06766
 29 Pd    0.00846    0.01983   -0.00200
 30 Pd   -0.02819   -0.07141   -0.02039
 31 Pd    0.02446    0.00572   -0.00399
 32 Pd   -0.00238   -0.07614    0.09793
 33 Pd   -0.02048    0.00259    0.02091
 34 Pd    0.02539   -0.09163   -0.16630
 35 Pd    0.03466   -0.06379    0.04465
 36 Au   -0.04469   -0.03577    0.08884
 37 Pd   -0.13132    0.05820   -0.01224
 38 Pd   -0.06368   -0.03050   -0.05815

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319567    0.011957   10.158838    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110685    2.191477   10.143435    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.609557    4.050881   10.893561    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810890    1.844427   10.886708    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247669    3.686398   11.609392    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.435345    1.465787   11.603821    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941176    3.338084   12.533582    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.137843    1.101288   12.528586    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698671    2.942510   13.320510    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906734    0.720103   13.333162    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.368179    2.580695   14.167502    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.617750    0.345698   14.140346    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067951    2.200823   15.013250    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292058   -0.020074   14.999626    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.806723    1.841355   15.819333    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570636    4.059506   15.808940    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512775    1.448584   16.626326    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295102    3.661890   16.625378    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.224196    1.098469   17.466019    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.985971    3.309180   17.615407    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908402    0.705705   18.281963    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705164    2.918693   18.281500    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575493    0.370133   19.042672    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.404764    2.569459   19.143132    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.868603    4.372209   10.003727    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688856    6.568231   10.060122    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382687    6.227762   10.851229    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014256    5.832434   11.658077    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.755779    5.471507   12.540198    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.503807    5.126269   13.347959    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.194601    4.786570   14.162691    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.647178    6.573039   15.004403    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850847    4.402786   14.976489    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396387    6.205120   15.785254    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095682    5.854133   16.583684    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772268    5.505154   17.494684    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.440528    5.155095   18.354592    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.138633    4.816357   19.011037    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.909956    6.919036   18.945462    ( 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 07:47:51  -113.183726  -2.03
iter:   2 07:48:25  -113.760813  -2.30  -2.25
iter:   3 07:48:57  -113.637946  -2.66  -2.22
iter:   4 07:49:30  -112.447992  -3.22  -2.17
iter:   5 07:50:04  -112.408196  -3.94  -2.82
iter:   6 07:50:37  -112.404814c -4.28  -3.02
iter:   7 07:51:10  -112.400631c -4.28  -3.07
iter:   8 07:51:43  -112.399633c -4.68  -3.25
iter:   9 07:52:16  -112.398981c -5.04  -3.34
iter:  10 07:52:50  -112.399712c -5.07  -3.44
iter:  11 07:53:22  -112.398168c -5.21  -3.42
iter:  12 07:53:55  -112.397934c -5.68  -3.71
iter:  13 07:54:29  -112.397858c -5.74  -3.78
iter:  14 07:55:03  -112.397744c -6.08  -3.97
iter:  15 07:55:36  -112.397728c -6.07  -4.06c
iter:  16 07:56:08  -112.397757c -6.52  -4.15c
iter:  17 07:56:42  -112.397653c -6.78  -4.17c
iter:  18 07:57:16  -112.397674c -6.96  -4.25c
iter:  19 07:57:48  -112.397643c -6.88  -4.34c
iter:  20 07:58:21  -112.397649c -7.26  -4.48c
iter:  21 07:58:55  -112.397664c -7.40  -4.55c
iter:  22 07:59:28  -112.397682c -7.30  -4.62c
iter:  23 08:00:02  -112.397728c -7.53c -4.68c

Converged after 23 iterations.

Dipole moment: (-0.729618, -0.499682, 0.051672) |e|*Ang

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

Kinetic:       -195.080977
Potential:      +28.885617
External:        +0.000000
XC:             +57.650417
Entropy (-ST):   -2.120786
Local:           -2.792392
--------------------------
Free energy:   -113.458121
Extrapolated:  -112.397728

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42770    1.46903
  0   291     -0.38320    1.27871
  0   292     -0.36148    1.17587
  0   293     -0.34368    1.08845

  1   290     -0.38975    1.30866
  1   291     -0.36651    1.20011
  1   292     -0.34290    1.08461
  1   293     -0.30901    0.91553


Fermi level: -0.32594

No gap

Forces in eV/Ang:
  0 Pd    0.04563   -0.00407   -0.06077
  1 Pd    0.01209   -0.04586    0.00104
  2 Pd   -0.05175   -0.00501   -0.02788
  3 Pd   -0.02454    0.00828   -0.00342
  4 Pd   -0.00968   -0.04608    0.00248
  5 Pd    0.05138    0.01424    0.00606
  6 Pd    0.02745   -0.02142    0.03598
  7 Au    0.00879    0.01911    0.07176
  8 Pd   -0.02516    0.02075    0.02757
  9 Au   -0.01798    0.02211    0.03640
 10 Au   -0.00966    0.02198   -0.02182
 11 Pd   -0.00778    0.02569   -0.02973
 12 Pd    0.02789    0.02400    0.04389
 13 Pd   -0.00956    0.00200   -0.02790
 14 Au    0.01240   -0.04245    0.02181
 15 Pd    0.03667   -0.02430    0.02737
 16 Pd    0.03372    0.00449   -0.02068
 17 Pd   -0.01390    0.00602    0.01523
 18 Pd   -0.01337   -0.00042    0.00396
 19 Au    0.01483    0.01760    0.04363
 20 Pd    0.00160   -0.00623   -0.00040
 21 Pd    0.03562   -0.00762    0.03163
 22 Pd   -0.00628    0.00711   -0.05357
 23 Au    0.01335   -0.01549   -0.00498
 24 Au    0.02839   -0.00006    0.00949
 25 Pd   -0.02776    0.03246    0.02915
 26 Pd   -0.00395    0.02674   -0.02662
 27 Pd    0.00673   -0.00042   -0.00262
 28 Pd   -0.02260   -0.00966   -0.00167
 29 Pd   -0.02702    0.04179   -0.04195
 30 Pd   -0.03861   -0.01823   -0.07602
 31 Pd    0.01223   -0.01598   -0.01700
 32 Pd    0.05911   -0.03218    0.01817
 33 Pd   -0.00114    0.00382    0.01424
 34 Pd   -0.00605   -0.03419   -0.04845
 35 Pd   -0.00302   -0.01659   -0.01804
 36 Au   -0.01895   -0.00314    0.01215
 37 Pd   -0.05791    0.02967    0.01234
 38 Pd   -0.03159    0.01977    0.00027

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.329102    0.012007   10.158096    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116342    2.184937   10.150376    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603768    4.052731   10.889489    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808463    1.846987   10.885858    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243450    3.680846   11.601292    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.438158    1.468094   11.595492    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941742    3.337606   12.538743    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.135774    1.104303   12.541529    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695843    2.944906   13.322823    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.904170    0.722764   13.337289    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.366170    2.584704   14.163387    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618938    0.349253   14.133805    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072033    2.204192   15.022209    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292570   -0.019955   14.995706    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.808516    1.837208   15.823279    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574139    4.058219   15.814541    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519889    1.449332   16.624385    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293691    3.661805   16.628562    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227211    1.100716   17.467816    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.990461    3.311436   17.635630    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910602    0.702935   18.283421    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712435    2.916597   18.287363    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572208    0.372185   19.031691    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.408374    2.569540   19.146983    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.873060    4.370227    9.999733    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687634    6.569625   10.063935    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.381421    6.231660   10.843219    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011208    5.829851   11.652673    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751377    5.469476   12.538836    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.502257    5.131742   13.342796    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190338    4.784361   14.152540    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.648465    6.570382   15.003529    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.856533    4.396649   14.981121    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396638    6.203623   15.786348    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097012    5.847280   16.571753    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772886    5.502130   17.497289    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.434258    5.155351   18.364535    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.125817    4.825122   19.007249    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.900307    6.917620   18.934535    ( 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 08:00:51  -112.501686  -2.82
iter:   2 08:01:25  -113.383785  -3.04  -2.74
iter:   3 08:01:58  -112.469348  -3.34  -2.23
iter:   4 08:02:31  -112.411988  -4.11  -2.84
iter:   5 08:03:04  -112.410536c -4.74  -3.35
iter:   6 08:03:38  -112.409605c -4.97  -3.42
iter:   7 08:04:11  -112.409292c -5.09  -3.58
iter:   8 08:04:44  -112.409037c -5.64  -3.74
iter:   9 08:05:18  -112.408733c -5.62  -3.86
iter:  10 08:05:51  -112.409036c -6.04  -4.00
iter:  11 08:06:23  -112.408651c -6.37  -3.96
iter:  12 08:06:56  -112.408653c -6.53  -4.13c
iter:  13 08:07:29  -112.408619c -6.53  -4.31c
iter:  14 08:08:03  -112.408633c -6.93  -4.52c
iter:  15 08:08:36  -112.408634c -7.24  -4.57c
iter:  16 08:09:09  -112.408632c -7.46c -4.62c

Converged after 16 iterations.

Dipole moment: (-0.441569, -0.462042, 0.046296) |e|*Ang

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

Kinetic:       -195.282633
Potential:      +29.008175
External:        +0.000000
XC:             +57.709838
Entropy (-ST):   -2.116546
Local:           -2.785738
--------------------------
Free energy:   -113.466905
Extrapolated:  -112.408632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43139    1.46985
  0   291     -0.38661    1.27844
  0   292     -0.36531    1.17756
  0   293     -0.34695    1.08744

  1   290     -0.39396    1.31197
  1   291     -0.36971    1.19881
  1   292     -0.34569    1.08121
  1   293     -0.31327    0.91948


Fermi level: -0.32941

No gap

Forces in eV/Ang:
  0 Pd    0.02752    0.00814   -0.02680
  1 Pd   -0.00696   -0.02320   -0.00085
  2 Pd   -0.01835   -0.00936   -0.00774
  3 Pd    0.00372   -0.01001    0.02026
  4 Pd   -0.00185   -0.01252    0.00600
  5 Pd    0.03000    0.00769    0.01639
  6 Pd    0.01439   -0.01338    0.00542
  7 Au    0.01704   -0.00269   -0.01016
  8 Pd    0.00506    0.00984    0.01146
  9 Au   -0.00396    0.01218    0.00802
 10 Au   -0.01032    0.03016    0.00728
 11 Pd   -0.01134    0.01601   -0.01263
 12 Pd   -0.00219    0.02548    0.04141
 13 Pd   -0.00800   -0.01469    0.00608
 14 Au    0.02850   -0.02083    0.04293
 15 Pd    0.02890   -0.02396    0.00907
 16 Pd    0.01116   -0.00533   -0.02532
 17 Pd    0.00460    0.00777   -0.00489
 18 Pd   -0.00823   -0.01796   -0.00828
 19 Au   -0.00364    0.01045    0.01491
 20 Pd   -0.01742    0.01016   -0.00630
 21 Pd    0.00291   -0.00789    0.00720
 22 Pd    0.00323   -0.00047   -0.03518
 23 Au    0.00621   -0.00979   -0.01270
 24 Au   -0.00218    0.00012    0.02046
 25 Pd   -0.01388    0.03094    0.03827
 26 Pd   -0.00801    0.01451   -0.00189
 27 Pd    0.01879    0.00272   -0.01502
 28 Pd   -0.00994    0.00307    0.00413
 29 Pd   -0.02565    0.01169   -0.03404
 30 Pd   -0.01589   -0.00673   -0.03587
 31 Pd   -0.00754   -0.01522   -0.00121
 32 Pd    0.02713   -0.00112    0.00819
 33 Pd    0.00831   -0.00384   -0.01109
 34 Pd   -0.00720   -0.02298   -0.01582
 35 Pd   -0.01440    0.00117   -0.02566
 36 Au   -0.01414    0.00191   -0.00905
 37 Pd   -0.01252    0.00949    0.01765
 38 Pd   -0.00646    0.00698    0.01855

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.335920    0.013140   10.155068    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.117613    2.180074   10.152930    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599824    4.052371   10.887172    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808579    1.846566   10.888394    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241482    3.677672   11.598762    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442474    1.469941   11.594334    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943307    3.335680   12.541015    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.136933    1.104918   12.545154    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695849    2.946419   13.324840    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.902524    0.725502   13.339897    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.364409    2.589613   14.162469    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618210    0.352643   14.129639    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073335    2.208395   15.030669    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291847   -0.021427   14.994964    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.812215    1.833690   15.830327    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578870    4.054956   15.818073    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524040    1.448918   16.620676    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293785    3.662895   16.629405    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227635    1.099288   17.467361    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.991951    3.313385   17.645146    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909006    0.703488   18.283095    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715184    2.914896   18.290187    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571361    0.372795   19.023223    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.410495    2.568838   19.146690    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.874094    4.369438   10.000753    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685867    6.573584   10.070305    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.379927    6.234662   10.839989    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012478    5.829272   11.648304    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748539    5.469688   12.538362    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498725    5.134905   13.336617    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.186986    4.782737   14.144658    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.648033    6.567981   15.003259    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.861350    4.393826   14.984517    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.397804    6.202096   15.785091    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096708    5.841731   16.565728    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.771078    5.501126   17.495240    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.430127    5.155458   18.367142    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.119722    4.829588   19.007816    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.895988    6.917429   18.932465    ( 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 08:09:58  -112.432511  -3.21
iter:   2 08:10:31  -112.607395  -3.68  -3.08
iter:   3 08:11:04  -112.429084c -3.98  -2.55
iter:   4 08:11:38  -112.413566c -4.74  -3.10
iter:   5 08:12:11  -112.413261c -5.37  -3.61
iter:   6 08:12:44  -112.413204c -5.47  -3.67
iter:   7 08:13:17  -112.413069c -5.59  -3.82
iter:   8 08:13:51  -112.413013c -5.98  -4.03c
iter:   9 08:14:24  -112.412900c -6.20  -4.13c
iter:  10 08:14:57  -112.412941c -6.51  -4.00
iter:  11 08:15:30  -112.412786c -6.48  -4.20c
iter:  12 08:16:03  -112.412739c -6.86  -4.43c
iter:  13 08:16:37  -112.412758c -7.13  -4.51c
iter:  14 08:17:09  -112.412788c -7.21  -4.63c
iter:  15 08:17:42  -112.412821c -7.42c -4.72c

Converged after 15 iterations.

Dipole moment: (-0.138599, -0.429465, 0.042020) |e|*Ang

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

Kinetic:       -195.180766
Potential:      +28.919713
External:        +0.000000
XC:             +57.695253
Entropy (-ST):   -2.115393
Local:           -2.789325
--------------------------
Free energy:   -113.470518
Extrapolated:  -112.412821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43285    1.47142
  0   291     -0.38752    1.27777
  0   292     -0.36647    1.17810
  0   293     -0.34785    1.08667

  1   290     -0.39497    1.31175
  1   291     -0.37067    1.19833
  1   292     -0.34661    1.08051
  1   293     -0.31469    0.92127


Fermi level: -0.33047

No gap

Forces in eV/Ang:
  0 Pd    0.00917    0.00359   -0.01333
  1 Pd   -0.00326    0.00499   -0.00874
  2 Pd   -0.00091   -0.00491   -0.00562
  3 Pd    0.01241   -0.00439    0.01279
  4 Pd    0.00455    0.01217   -0.00410
  5 Pd    0.01200   -0.00149    0.00860
  6 Pd    0.00384    0.00298   -0.00171
  7 Au   -0.00408    0.00422   -0.00453
  8 Pd    0.00327    0.00760    0.00735
  9 Au    0.00605    0.01360    0.02594
 10 Au    0.01303    0.00484    0.00438
 11 Pd   -0.00131   -0.00360   -0.00887
 12 Pd   -0.00386    0.00817    0.01273
 13 Pd   -0.00544   -0.00924   -0.00120
 14 Au    0.00958   -0.00434    0.00944
 15 Pd    0.00878    0.00013   -0.00336
 16 Pd    0.01111   -0.01081   -0.01207
 17 Pd    0.00972    0.00466    0.00173
 18 Pd   -0.01140   -0.01152   -0.00037
 19 Au   -0.01845    0.00369    0.00748
 20 Pd   -0.01705   -0.00460    0.00712
 21 Pd   -0.00247    0.00457    0.00877
 22 Pd    0.00316   -0.00854   -0.01807
 23 Au    0.00345   -0.00279   -0.01353
 24 Au   -0.01376   -0.00377    0.01412
 25 Pd   -0.00141    0.00350    0.01727
 26 Pd    0.00349   -0.00023    0.00609
 27 Pd    0.00180    0.00176   -0.01587
 28 Pd   -0.00465   -0.00496    0.01113
 29 Pd   -0.01383    0.00345   -0.01178
 30 Pd    0.00578    0.00888   -0.01519
 31 Pd    0.00008   -0.01134    0.00026
 32 Pd    0.00419   -0.00145   -0.00787
 33 Pd    0.00087   -0.01354   -0.02562
 34 Pd   -0.00436   -0.00678    0.00384
 35 Pd   -0.00359    0.00311   -0.01414
 36 Au   -0.00871    0.00931   -0.01327
 37 Pd   -0.00261   -0.00080    0.00808
 38 Pd    0.00032    0.00060    0.00548

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.637    15.637   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     60.218    60.218   1.3% ||
Hamiltonian:                                11.452     0.050   0.0% |
 Atomic:                                     3.283     2.411   0.1% |
  XC Correction:                             0.872     0.872   0.0% |
 Calculate atomic Hamiltonians:              4.078     4.078   0.1% |
 Communicate:                                0.829     0.829   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.032     0.032   0.0% |
 XC 3D grid:                                 3.181     3.181   0.1% |
LCAO initialization:                        43.830     0.390   0.0% |
 LCAO eigensolver:                           4.011     0.001   0.0% |
  Calculate projections:                     0.021     0.021   0.0% |
  DenseAtomicCorrection:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                 0.138     0.138   0.0% |
  Orbital Layouts:                           0.241     0.241   0.0% |
  Potential matrix:                          3.565     3.565   0.1% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                              38.333    38.333   0.8% |
 Set positions (LCAO WFS):                   1.097     0.234   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.541     0.541   0.0% |
  ST tci:                                    0.242     0.242   0.0% |
  mktci:                                     0.077     0.077   0.0% |
PWDescriptor:                                0.326     0.326   0.0% |
Redistribute:                                0.020     0.020   0.0% |
SCF-cycle:                                4597.432   425.835   9.0% |---|
 Davidson:                                3622.975   771.484  16.2% |-----|
  Apply H:                                 347.870   340.967   7.2% |--|
   HMM T:                                    6.904     6.904   0.1% |
  Subspace diag:                           598.713     0.028   0.0% |
   calc_h_matrix:                          419.624   100.771   2.1% ||
    Apply H:                               318.853   312.064   6.6% |--|
     HMM T:                                  6.789     6.789   0.1% |
   diagonalize:                             14.501    14.501   0.3% |
   rotate_psi:                             164.560   164.560   3.5% ||
  calc. matrices:                         1317.359   642.880  13.5% |----|
   Apply H:                                674.479   661.058  13.9% |-----|
    HMM T:                                  13.421    13.421   0.3% |
  diagonalize:                             270.694   270.694   5.7% |-|
  rotate_psi:                              316.854   316.854   6.7% |--|
 Density:                                  311.012     0.005   0.0% |
  Atomic density matrices:                   1.377     1.377   0.0% |
  Mix:                                     119.237   119.237   2.5% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          190.287   190.281   4.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              223.103     1.061   0.0% |
  Atomic:                                   54.100    34.733   0.7% |
   XC Correction:                           19.367    19.367   0.4% |
  Calculate atomic Hamiltonians:            93.210    93.210   2.0% ||
  Communicate:                               3.264     3.264   0.1% |
  Poisson:                                   0.647     0.647   0.0% |
  XC 3D grid:                               70.821    70.821   1.5% ||
 Orthonormalize:                            14.506     0.002   0.0% |
  calc_s_matrix:                             2.229     2.229   0.0% |
  inverse-cholesky:                          0.268     0.268   0.0% |
  projections:                               8.184     8.184   0.2% |
  rotate_psi_s:                              3.823     3.823   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      25.471    25.471   0.5% |
-------------------------------------------------------------------
Total:                                              4754.388 100.0%

Memory usage: 954.08 MiB
Date: Mon Mar 27 08:17:52 2023
