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

User:   lacmarco@node436.cluster
Date:   Mon Mar 27 07:44:24 2023
Arch:   x86_64
Pid:    40543
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.27 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     Pd      Au     Pd          
              Pd      Au     Au                
        Pd             Pd             Pd       
                APd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Au    PPd                
        Pd             Au             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 Au     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 Pd     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 Au     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 Au     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 Pd     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 Au     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 Pd    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 Au     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Pd    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 Pd     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:46:28  -144.440960
iter:   2 07:47:18  -140.300227  -1.28  -1.21
iter:   3 07:48:10  -143.450546  -1.58  -1.24
iter:   4 07:49:02  -132.389493  -1.49  -1.23
iter:   5 07:49:53  -123.878053  -0.67  -1.30
iter:   6 07:50:44  -119.207509  -1.34  -1.61
iter:   7 07:51:35  -114.798334  -2.01  -1.80
iter:   8 07:52:27  -113.143692  -2.07  -1.83
iter:   9 07:53:19  -113.714596  -2.44  -1.92
iter:  10 07:54:10  -112.039962  -2.33  -1.93
iter:  11 07:55:02  -111.990043  -2.76  -2.10
iter:  12 07:55:53  -111.999633c -2.73  -2.16
iter:  13 07:56:45  -111.802900c -3.33  -2.20
iter:  14 07:57:37  -112.027065c -3.20  -2.29
iter:  15 07:58:27  -111.761873c -3.10  -2.32
iter:  16 07:59:19  -111.615708  -3.66  -2.39
iter:  17 08:00:10  -111.589296c -3.69  -2.55
iter:  18 08:01:01  -111.566899c -4.06  -2.74
iter:  19 08:01:54  -111.560855c -4.08  -2.77
iter:  20 08:02:46  -111.542099c -3.75  -2.89
iter:  21 08:03:38  -111.542103c -4.38  -3.04
iter:  22 08:04:29  -111.537471c -4.95  -3.23
iter:  23 08:05:21  -111.537127c -5.55  -3.38
iter:  24 08:06:14  -111.537197c -5.40  -3.45
iter:  25 08:07:05  -111.539731c -5.52  -3.49
iter:  26 08:07:57  -111.536081c -5.74  -3.39
iter:  27 08:08:49  -111.536426c -5.84  -3.69
iter:  28 08:09:41  -111.535631c -5.91  -3.78
iter:  29 08:10:33  -111.535661c -6.58  -3.97
iter:  30 08:11:25  -111.535566c -6.63  -4.04c
iter:  31 08:12:16  -111.535478c -6.83  -4.13c
iter:  32 08:13:07  -111.535832c -6.90  -4.18c
iter:  33 08:13:59  -111.535581c -7.04  -4.14c
iter:  34 08:14:51  -111.535630c -7.23  -4.24c
iter:  35 08:15:42  -111.535777c -7.38  -4.30c
iter:  36 08:16:34  -111.535694c -7.47c -4.32c

Converged after 36 iterations.

Dipole moment: (1.368343, 2.449649, -0.294575) |e|*Ang

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

Kinetic:       -181.700522
Potential:      +18.249299
External:        +0.000000
XC:             +55.801210
Entropy (-ST):   -2.160608
Local:           -2.805377
--------------------------
Free energy:   -112.615999
Extrapolated:  -111.535694

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.35431    1.43286
  0   291     -0.33486    1.35060
  0   292     -0.30476    1.21235
  0   293     -0.27016    1.04262

  1   290     -0.32423    1.30315
  1   291     -0.31391    1.25558
  1   292     -0.27666    1.07499
  1   293     -0.24695    0.92671


Fermi level: -0.26163

No gap

Forces in eV/Ang:
  0 Pd    0.28483    0.06471    0.58864
  1 Pd    0.19373   -0.11516    0.37501
  2 Pd   -0.26123   -0.03833    0.04376
  3 Pd   -0.08254    0.18212    0.07780
  4 Au    0.02171   -0.18687   -0.54485
  5 Pd   -0.05479   -0.01817   -0.20658
  6 Pd    0.08610    0.00724    0.02260
  7 Pd   -0.01994   -0.13062   -0.04276
  8 Pd   -0.02784   -0.07229   -0.13620
  9 Pd   -0.13337    0.11605    0.14303
 10 Pd    0.00845   -0.27990   -0.02994
 11 Pd    0.14678    0.16444    0.03323
 12 Pd    0.02466   -0.25294   -0.30842
 13 Pd    0.07268    0.06327   -0.19730
 14 Pd   -0.10517   -0.05013   -0.20714
 15 Au   -0.46919   -0.25536   -0.30804
 16 Pd    0.02465   -0.01941   -0.00693
 17 Au    0.19004   -0.60456    0.02149
 18 Pd    0.19510   -0.11223    0.27866
 19 Au    0.33877   -0.27328    0.74728
 20 Pd   -0.07381    0.06155    0.07221
 21 Pd   -0.02333   -0.20868    0.13280
 22 Pd    0.08808    0.28243    0.13372
 23 Pd   -0.02927   -0.18358   -0.02667
 24 Pd    0.02192    0.02401    0.29026
 25 Pd   -0.17105    0.02961    0.06830
 26 Au    0.02371    0.12495   -0.49095
 27 Pd    0.11927    0.02547   -0.20146
 28 Pd   -0.06806    0.00297    0.02403
 29 Pd   -0.16384   -0.01057   -0.04091
 30 Pd    0.22803    0.02215   -0.25542
 31 Pd   -0.24386    0.17786   -0.21124
 32 Pd    0.03578    0.02278   -0.42684
 33 Au   -0.07513    0.58825   -0.39310
 34 Au    0.40554    0.35525    0.14387
 35 Pd    0.02672    0.21651    0.33596
 36 Au   -0.27776    0.16468    0.94976
 37 Pd   -0.07359    0.07719   -0.01188
 38 Pd   -0.18214    0.03951   -0.43119

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308130    0.006471   10.127878    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093852    2.186695   10.106514    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.561276    4.026221   10.892615    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784313    1.850055   10.896019    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.281818    3.644999   11.652979    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479336    1.463657   11.686806    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.980506    3.298041   12.528949    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175070    1.086044   12.522413    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687199    2.923720   13.332294    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881814    0.744342   13.360217    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383076    2.536590   14.162145    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602077    0.382812   14.168462    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076945    2.172917   14.953522    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286915    0.006327   14.964634    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782050    1.826830   15.782875    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.540480    4.004518   15.772785    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487280    1.463533   16.622121    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.298652    3.603230   16.624964    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196574    1.087883   17.469906    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.005772    3.269990   17.516767    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887770    0.738892   18.268486    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687650    2.910081   18.274544    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596207    0.394611   19.093861    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379304    2.546222   19.077823    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871503    4.398824   10.098040    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.647038    6.597595   10.075844    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.384602    6.240761   10.839144    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.086406    5.864444   11.687319    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.759922    5.495826   12.529092    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.468431    5.128103   13.341823    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199867    4.765006   14.139597    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.639758    6.612421   14.963240    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872890    4.398701   14.941680    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.374718    6.287091   15.764279    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.115034    5.897422   16.637201    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.769399    5.517180   17.475636    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.457040    5.145628   18.356240    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.169704    4.770511   19.079301    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.953682    6.964954   19.037370    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:17:52  -129.201785  -1.21
iter:   2 08:18:44  -208.280226  -0.65  -1.59
iter:   3 08:19:37  -122.997725  -1.39  -1.21
iter:   4 08:20:30  -114.073376  -1.90  -1.78
iter:   5 08:21:23  -112.477214  -2.38  -2.11
iter:   6 08:22:27  -112.398508  -2.89  -2.29
iter:   7 08:23:25  -112.061360  -2.90  -2.27
iter:   8 08:24:18  -111.975519  -3.70  -2.49
iter:   9 08:25:12  -111.945485c -3.37  -2.58
iter:  10 08:26:05  -111.894034c -3.72  -2.68
iter:  11 08:26:59  -111.889941c -4.34  -2.90
iter:  12 08:27:52  -111.884543c -4.26  -2.97
iter:  13 08:28:44  -111.890817c -4.69  -3.07
iter:  14 08:29:37  -111.882290c -4.62  -3.09
iter:  15 08:30:29  -111.881480c -5.25  -3.27
iter:  16 08:31:21  -111.881030c -4.93  -3.40
iter:  17 08:32:13  -111.880441c -5.37  -3.52
iter:  18 08:33:06  -111.880230c -5.62  -3.70
iter:  19 08:33:58  -111.881521c -5.83  -3.79
iter:  20 08:34:52  -111.879879c -6.14  -3.68
iter:  21 08:35:45  -111.880058c -6.08  -3.92
iter:  22 08:36:39  -111.879992c -6.56  -4.07c
iter:  23 08:37:33  -111.879930c -6.65  -4.10c
iter:  24 08:38:26  -111.879854c -7.00  -4.18c
iter:  25 08:39:19  -111.880045c -6.94  -4.31c
iter:  26 08:40:13  -111.879730c -6.85  -4.31c
iter:  27 08:41:07  -111.879894c -7.37  -4.38c
iter:  28 08:42:01  -111.879888c -7.51c -4.73c

Converged after 28 iterations.

Dipole moment: (3.648191, 3.072532, -0.378909) |e|*Ang

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

Kinetic:       -188.669183
Potential:      +24.034727
External:        +0.000000
XC:             +56.647011
Entropy (-ST):   -2.161144
Local:           -2.811871
--------------------------
Free energy:   -112.960460
Extrapolated:  -111.879888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36369    1.42174
  0   291     -0.34453    1.33994
  0   292     -0.31868    1.22106
  0   293     -0.27985    1.03061

  1   290     -0.33240    1.28521
  1   291     -0.31638    1.21008
  1   292     -0.28769    1.06972
  1   293     -0.25715    0.91729


Fermi level: -0.27373

No gap

Forces in eV/Ang:
  0 Pd    0.16066    0.03873    0.28113
  1 Pd    0.18656   -0.07169    0.16326
  2 Pd   -0.05193    0.04653    0.00730
  3 Pd   -0.02940    0.03543    0.02853
  4 Au   -0.10184    0.03664   -0.27666
  5 Pd   -0.06352    0.01759   -0.14572
  6 Pd   -0.05494    0.00139    0.01182
  7 Pd   -0.02976    0.03024    0.05269
  8 Pd    0.02937   -0.09365   -0.17077
  9 Pd    0.05792   -0.05737   -0.07070
 10 Pd    0.04301    0.03811   -0.13704
 11 Pd    0.05937   -0.01060   -0.23826
 12 Pd    0.01773    0.05497   -0.01881
 13 Pd   -0.02229    0.00851   -0.04750
 14 Pd   -0.19865    0.10815   -0.08068
 15 Au    0.10689    0.17688    0.18857
 16 Pd    0.03870    0.03972   -0.00017
 17 Au    0.03325    0.25468   -0.05408
 18 Pd    0.24763    0.02854    0.08288
 19 Au    0.08324    0.10033    0.27440
 20 Pd    0.06291   -0.14732    0.10571
 21 Pd    0.09630   -0.03626    0.04540
 22 Pd   -0.09410    0.01495    0.03205
 23 Pd   -0.02892    0.02061    0.00069
 24 Pd    0.00124   -0.01705    0.12086
 25 Pd    0.03771   -0.02811    0.07599
 26 Au   -0.03433    0.01045   -0.18701
 27 Pd   -0.13277   -0.04874   -0.07769
 28 Pd    0.00534    0.02508   -0.01494
 29 Pd    0.08230   -0.02560   -0.14535
 30 Pd   -0.03400   -0.00194   -0.02757
 31 Pd   -0.10443   -0.02681    0.02286
 32 Pd   -0.16049   -0.01019    0.02176
 33 Au   -0.04598   -0.32149    0.18635
 34 Au   -0.08434   -0.28896   -0.16592
 35 Pd    0.17550   -0.05029    0.16112
 36 Au   -0.03264    0.03598    0.17731
 37 Pd   -0.12869    0.04667   -0.14764
 38 Pd   -0.09114    0.06449   -0.03605

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.332492    0.012246   10.172730    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118769    2.176117   10.133378    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.549236    4.030302   10.894481    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779106    1.858365   10.901015    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.271355    3.644354   11.609688    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471128    1.465108   11.665984    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.976693    3.298370   12.530782    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171365    1.086093   12.527049    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689685    2.911827   13.310500    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884785    0.741005   13.356104    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387929    2.533814   14.146609    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612102    0.385716   14.143552    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079467    2.172625   14.943897    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286298    0.008803   14.954646    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.758010    1.837275   15.769063    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.540470    4.017330   15.785563    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492066    1.467345   16.621932    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.306922    3.615845   16.619653    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.228118    1.088201   17.485718    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.023103    3.274094   17.564799    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892746    0.724500   18.281678    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697475    2.901027   18.282716    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588214    0.403180   19.100615    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375460    2.543927   19.077240    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872177    4.397575   10.118238    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.646899    6.595289   10.085731    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.381479    6.244967   10.806861    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.075006    5.859807   11.673968    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758823    5.498607   12.528071    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.473284    5.125078   13.325120    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.201810    4.765342   14.130331    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.622477    6.613905   14.960507    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.856440    4.398161   14.933519    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.367903    6.266859   15.774723    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.115913    5.874966   16.622827    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789008    5.517080   17.501306    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.446676    5.153568   18.398774    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.153996    4.777451   19.063066    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.939355    6.972890   19.022860    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:43:18  -119.303752  -1.76
iter:   2 08:44:12  -163.926195  -1.05  -1.78
iter:   3 08:45:11  -118.273036  -1.70  -1.37
iter:   4 08:46:11  -113.075254  -2.22  -1.94
iter:   5 08:47:05  -112.203058  -2.78  -2.32
iter:   6 08:47:58  -112.149653  -3.66  -2.55
iter:   7 08:48:51  -112.038910c -3.24  -2.62
iter:   8 08:49:44  -112.015303c -4.41  -2.80
iter:   9 08:50:37  -112.006876c -4.03  -2.91
iter:  10 08:51:30  -112.001849c -4.35  -3.06
iter:  11 08:52:22  -111.998405c -4.80  -3.16
iter:  12 08:53:15  -111.997409c -5.00  -3.29
iter:  13 08:54:09  -112.000772c -4.84  -3.44
iter:  14 08:55:01  -111.995744c -5.49  -3.20
iter:  15 08:55:54  -111.995566c -5.82  -3.62
iter:  16 08:56:47  -111.995394c -5.71  -3.63
iter:  17 08:57:40  -111.995493c -5.73  -3.83
iter:  18 08:58:32  -111.995493c -6.13  -4.00c
iter:  19 08:59:25  -111.995491c -6.50  -4.04c
iter:  20 09:00:18  -111.994995c -6.56  -4.09c
iter:  21 09:01:13  -111.995515c -6.61  -4.00c
iter:  22 09:02:07  -111.995148c -6.60  -4.08c
iter:  23 09:03:01  -111.995108c -6.99  -4.33c
iter:  24 09:03:54  -111.995154c -7.11  -4.42c
iter:  25 09:04:48  -111.995188c -7.43c -4.68c

Converged after 25 iterations.

Dipole moment: (3.499889, 1.784581, -0.231917) |e|*Ang

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

Kinetic:       -191.119629
Potential:      +26.011535
External:        +0.000000
XC:             +56.992441
Entropy (-ST):   -2.152476
Local:           -2.803297
--------------------------
Free energy:   -113.071427
Extrapolated:  -111.995188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37245    1.41952
  0   291     -0.35138    1.32903
  0   292     -0.32886    1.22525
  0   293     -0.28917    1.03070

  1   290     -0.33890    1.27234
  1   291     -0.32319    1.19815
  1   292     -0.29792    1.07432
  1   293     -0.26706    0.92032


Fermi level: -0.28303

No gap

Forces in eV/Ang:
  0 Pd    0.07112    0.01547    0.06196
  1 Pd    0.11160   -0.03771    0.03675
  2 Pd    0.01786    0.05328   -0.05292
  3 Pd    0.02448   -0.03380   -0.03194
  4 Au   -0.06171    0.03533   -0.16031
  5 Pd   -0.01722    0.02246   -0.12631
  6 Pd   -0.08474    0.02095    0.05024
  7 Pd   -0.01985    0.08829    0.12379
  8 Pd    0.04111    0.03415    0.05445
  9 Pd    0.05904   -0.08244   -0.04857
 10 Pd   -0.00726    0.12033   -0.06470
 11 Pd   -0.04426   -0.05135   -0.03925
 12 Pd   -0.04433    0.07561    0.08425
 13 Pd   -0.05761    0.02195    0.03424
 14 Pd    0.00300   -0.00516    0.02748
 15 Au    0.04083    0.04186    0.03641
 16 Pd    0.01031   -0.03966   -0.05139
 17 Au    0.00278    0.04297   -0.02838
 18 Pd    0.03743    0.05339   -0.01166
 19 Au    0.02716    0.07405    0.14879
 20 Pd    0.10288   -0.06172    0.05053
 21 Pd    0.07897   -0.01886    0.00626
 22 Pd   -0.04894   -0.04962   -0.03547
 23 Pd    0.01228    0.05062   -0.04156
 24 Pd   -0.01475   -0.01589    0.03047
 25 Pd    0.10363   -0.04835    0.04732
 26 Au   -0.02559   -0.02073   -0.12755
 27 Pd   -0.14785   -0.07041    0.00390
 28 Pd   -0.00886    0.00689    0.04268
 29 Pd    0.07523    0.00096   -0.05326
 30 Pd   -0.12061   -0.00228   -0.10077
 31 Pd    0.01507   -0.07107    0.03458
 32 Pd    0.00420   -0.03187    0.08549
 33 Au   -0.02258   -0.05346    0.02109
 34 Au    0.02602   -0.04550   -0.09481
 35 Pd    0.01861   -0.05835    0.08545
 36 Au    0.01421   -0.02207    0.12426
 37 Pd   -0.09678    0.04403   -0.06666
 38 Pd   -0.07773    0.01992   -0.03978

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.355658    0.017497   10.205818    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.147119    2.165138   10.153408    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.544290    4.039351   10.887778    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779838    1.858586   10.899031    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.258454    3.647178   11.562982    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464821    1.468798   11.636813    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963602    3.301715   12.539260    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166768    1.097775   12.546811    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696440    2.911623   13.308864    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893149    0.728793   13.348993    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388761    2.547457   14.130744    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610979    0.381073   14.128737    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074068    2.180825   14.949234    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278307    0.013770   14.953682    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.748199    1.839820   15.765536    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.540996    4.025359   15.792137    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495696    1.462605   16.614085    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.312697    3.619811   16.613671    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.247863    1.094978   17.493213    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.037694    3.283467   17.613966    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909134    0.710599   18.295046    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712702    2.892328   18.288296    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578941    0.402323   19.099426    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375511    2.548461   19.070483    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870481    4.395015   10.133822    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660326    6.587538   10.097334    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.376759    6.244927   10.769825    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.050017    5.847831   11.667152    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.756275    5.500716   12.534364    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484415    5.123963   13.310401    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.187195    4.765391   14.108733    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.615355    6.605938   14.962146    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851331    4.393458   14.938181    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.361074    6.258274   15.777116    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.124963    5.863967   16.604958    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.799461    5.510883   17.527716    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.441614    5.155199   18.444618    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.132744    4.787562   19.046860    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.920182    6.979317   19.006337    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:06:10  -114.481601  -1.94
iter:   2 09:07:06  -134.003952  -1.56  -2.02
iter:   3 09:08:02  -114.621329  -2.10  -1.58
iter:   4 09:08:59  -112.349316  -2.60  -2.11
iter:   5 09:09:55  -112.106031  -3.21  -2.54
iter:   6 09:10:51  -112.136439c -3.76  -2.81
iter:   7 09:11:46  -112.072141c -4.23  -2.73
iter:   8 09:12:43  -112.061555c -4.09  -2.99
iter:   9 09:13:40  -112.060903c -4.61  -3.17
iter:  10 09:14:36  -112.058981c -5.09  -3.24
iter:  11 09:15:32  -112.057564c -4.96  -3.35
iter:  12 09:16:29  -112.056660c -5.27  -3.57
iter:  13 09:17:25  -112.057570c -5.54  -3.71
iter:  14 09:18:21  -112.056761c -5.87  -3.76
iter:  15 09:19:18  -112.056712c -5.98  -3.61
iter:  16 09:20:14  -112.056934c -6.06  -3.91
iter:  17 09:21:11  -112.056796c -6.26  -4.03c
iter:  18 09:22:07  -112.056851c -6.46  -4.07c
iter:  19 09:23:02  -112.056683c -6.76  -4.11c
iter:  20 09:23:58  -112.057014c -6.96  -4.20c
iter:  21 09:24:54  -112.056454c -6.41  -4.09c
iter:  22 09:25:50  -112.056532c -7.00  -4.25c
iter:  23 09:26:46  -112.056638c -7.34  -4.58c
iter:  24 09:27:42  -112.056640c -7.56c -4.83c

Converged after 24 iterations.

Dipole moment: (2.904902, 0.651159, -0.101216) |e|*Ang

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

Kinetic:       -192.993730
Potential:      +27.474057
External:        +0.000000
XC:             +57.328515
Entropy (-ST):   -2.139197
Local:           -2.795884
--------------------------
Free energy:   -113.126239
Extrapolated:  -112.056640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38500    1.42226
  0   291     -0.36054    1.31685
  0   292     -0.33963    1.21994
  0   293     -0.30096    1.03022

  1   290     -0.34846    1.26149
  1   291     -0.33237    1.18510
  1   292     -0.31213    1.08585
  1   293     -0.27795    0.91538


Fermi level: -0.29492

No gap

Forces in eV/Ang:
  0 Pd    0.03061   -0.00557   -0.02526
  1 Pd    0.01165   -0.02845   -0.01838
  2 Pd    0.01067    0.00232   -0.04933
  3 Pd    0.07355   -0.00781    0.00005
  4 Au   -0.01435   -0.03877   -0.09932
  5 Pd    0.00303    0.00864   -0.03416
  6 Pd   -0.00366   -0.00706    0.06028
  7 Pd   -0.00905    0.03521    0.07015
  8 Pd   -0.00938    0.04775    0.05263
  9 Pd    0.00793    0.01019    0.01859
 10 Pd   -0.06028    0.06925   -0.02735
 11 Pd   -0.04695    0.01375   -0.02065
 12 Pd    0.01724    0.00759    0.10027
 13 Pd   -0.03596    0.00259    0.01561
 14 Pd    0.03741   -0.03394    0.07324
 15 Au    0.03498   -0.02696    0.02511
 16 Pd   -0.00707   -0.02180   -0.05320
 17 Au   -0.02852   -0.00116   -0.01412
 18 Pd   -0.00905    0.02255   -0.03259
 19 Au   -0.00776    0.00209    0.05372
 20 Pd    0.02472    0.01406   -0.00136
 21 Pd    0.04144    0.00404   -0.02046
 22 Pd    0.01396   -0.06184   -0.06665
 23 Pd    0.02745    0.01838   -0.03742
 24 Pd   -0.01366    0.00153    0.00383
 25 Pd    0.02900   -0.02023    0.01768
 26 Au    0.04641   -0.01503   -0.07939
 27 Pd   -0.04432    0.01188    0.00990
 28 Pd   -0.05455   -0.00447    0.04222
 29 Pd    0.00613    0.01570   -0.02247
 30 Pd   -0.06589    0.00045   -0.02163
 31 Pd    0.03561   -0.01465    0.03510
 32 Pd    0.02470   -0.03302    0.07099
 33 Au    0.02109    0.01100   -0.01741
 34 Au    0.01723    0.02998   -0.02936
 35 Pd   -0.02807   -0.00895    0.02665
 36 Au   -0.01999   -0.03061    0.02433
 37 Pd   -0.01141    0.03731   -0.00863
 38 Pd   -0.04501   -0.00667   -0.02039

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.369118    0.018859   10.217370    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.159040    2.157009   10.159941    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.542451    4.042211   10.879915    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789216    1.859134   10.899552    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.252023    3.642114   11.531655    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462482    1.470991   11.622293    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959808    3.301492   12.549701    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163910    1.104964   12.561378    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696940    2.916097   13.311966    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896370    0.727209   13.349521    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381418    2.559153   14.120983    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606087    0.382660   14.118573    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075793    2.183300   14.962310    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271629    0.015637   14.953760    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.747143    1.837387   15.772405    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.545533    4.025251   15.798890    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496310    1.459237   16.605050    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.311526    3.622092   16.609586    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.256270    1.099460   17.493203    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.042908    3.286156   17.640475    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916738    0.707261   18.299947    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.723256    2.889351   18.288132    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577666    0.395295   19.091220    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378640    2.551390   19.063774    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868372    4.394504   10.141295    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666948    6.582761   10.103939    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.381698    6.243667   10.745194    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.036857    5.846227   11.664647    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747941    5.501012   12.541363    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488255    5.125380   13.301345    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175576    4.765541   14.099451    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.615640    6.602671   14.966693    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850913    4.387837   14.947205    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.361349    6.255082   15.776637    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.129736    5.862317   16.594857    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.801115    5.508536   17.541570    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.435775    5.152801   18.465606    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.124009    4.796081   19.039519    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.907362    6.981117   18.997222    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:29:06  -112.245955  -2.50
iter:   2 09:30:02  -113.113209  -2.83  -2.56
iter:   3 09:30:58  -112.305615  -3.11  -2.26
iter:   4 09:31:54  -112.086321  -3.83  -2.52
iter:   5 09:32:50  -112.080899c -4.45  -3.16
iter:   6 09:33:47  -112.078345c -4.79  -3.17
iter:   7 09:34:46  -112.076745c -4.66  -3.33
iter:   8 09:35:45  -112.076812c -5.25  -3.48
iter:   9 09:36:45  -112.076249c -5.47  -3.60
iter:  10 09:37:44  -112.077885c -5.42  -3.76
iter:  11 09:38:43  -112.076168c -5.93  -3.67
iter:  12 09:39:42  -112.076314c -6.18  -3.93
iter:  13 09:40:42  -112.076298c -6.37  -4.04c
iter:  14 09:41:42  -112.076056c -6.30  -4.16c
iter:  15 09:42:40  -112.076175c -6.81  -4.24c
iter:  16 09:43:38  -112.076061c -7.00  -4.33c
iter:  17 09:44:36  -112.076340c -7.13  -4.35c
iter:  18 09:45:35  -112.076077c -7.08  -4.27c
iter:  19 09:46:34  -112.076113c -7.39  -4.49c
iter:  20 09:47:33  -112.076089c -7.65c -4.62c

Converged after 20 iterations.

Dipole moment: (2.796636, 0.371063, -0.068710) |e|*Ang

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

Kinetic:       -193.967267
Potential:      +28.237063
External:        +0.000000
XC:             +57.507598
Entropy (-ST):   -2.132070
Local:           -2.787449
--------------------------
Free energy:   -113.142124
Extrapolated:  -112.076089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39146    1.42351
  0   291     -0.36547    1.31133
  0   292     -0.34405    1.21163
  0   293     -0.30608    1.02504

  1   290     -0.35343    1.25597
  1   291     -0.33786    1.18193
  1   292     -0.31906    1.08973
  1   293     -0.28353    0.91253


Fermi level: -0.30107

No gap

Forces in eV/Ang:
  0 Pd    0.00880   -0.00929   -0.03595
  1 Pd    0.00737   -0.02301   -0.01154
  2 Pd   -0.00259    0.00097   -0.01237
  3 Pd    0.02513    0.00933    0.01619
  4 Au    0.02766   -0.03244   -0.03154
  5 Pd    0.02633    0.00087    0.01247
  6 Pd   -0.00339   -0.01127    0.01867
  7 Pd    0.00533    0.01077    0.01569
  8 Pd   -0.02566    0.04896    0.03604
  9 Pd   -0.01434    0.01620    0.02062
 10 Pd   -0.02167    0.01496   -0.01125
 11 Pd   -0.03541    0.02665   -0.00899
 12 Pd    0.00236   -0.00965    0.06112
 13 Pd   -0.00887    0.00043    0.00218
 14 Pd    0.03985   -0.01848    0.05646
 15 Au   -0.00239   -0.00823   -0.00302
 16 Pd    0.00219   -0.00793   -0.03404
 17 Au   -0.00507   -0.01104    0.00230
 18 Pd   -0.03583   -0.00199   -0.02059
 19 Au   -0.02841    0.00081    0.01024
 20 Pd   -0.01044    0.01650   -0.01223
 21 Pd    0.00048   -0.00421   -0.01074
 22 Pd    0.02013   -0.02494   -0.06069
 23 Pd    0.03233   -0.01307   -0.02392
 24 Pd   -0.01798   -0.00167    0.00692
 25 Pd   -0.00348    0.00813    0.02609
 26 Au    0.03350   -0.01801   -0.02746
 27 Pd    0.01801    0.01339    0.01269
 28 Pd   -0.02983    0.00044    0.02589
 29 Pd   -0.03514    0.02584   -0.02759
 30 Pd   -0.00355   -0.01521   -0.00537
 31 Pd    0.02121   -0.02107    0.01916
 32 Pd    0.02923   -0.01132    0.05543
 33 Au    0.01422    0.01574   -0.03649
 34 Au    0.01346    0.01663    0.00257
 35 Pd   -0.04014    0.01556   -0.01214
 36 Au   -0.02267   -0.00300   -0.02069
 37 Pd    0.02599    0.00962    0.00609
 38 Pd   -0.00436   -0.00710   -0.00226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.374111    0.018174   10.216651    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.163860    2.151814   10.160705    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.541593    4.043398   10.876524    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794380    1.860494   10.901815    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.253516    3.637230   11.519129    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465049    1.471743   11.619747    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957935    3.300042   12.554524    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163789    1.108386   12.567175    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693996    2.923036   13.316563    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895744    0.728344   13.351694    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377296    2.564265   14.116483    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600574    0.386182   14.113747    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076400    2.183227   14.973320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268738    0.016175   14.953977    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.751036    1.835108   15.780930    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.547115    4.025447   15.801248    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496979    1.457615   16.598554    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.310750    3.623019   16.608626    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.254802    1.100514   17.490834    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.040691    3.287775   17.649080    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917677    0.707634   18.300115    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.726332    2.887993   18.286925    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579287    0.390382   19.081579    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383412    2.550642   19.059131    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865525    4.394014   10.144438    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668494    6.582508   10.109305    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.386811    6.240983   10.735197    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.035188    5.847118   11.665437    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742344    5.501302   12.546246    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.485236    5.128920   13.294835    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172024    4.763543   14.096443    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.618017    6.598757   14.970483    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853714    4.385020   14.956934    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.362955    6.254162   15.773085    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.131902    5.862144   16.591759    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.797274    5.509514   17.543922    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.431569    5.151988   18.468272    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.124573    4.799485   19.037715    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.903433    6.980988   18.994887    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:49:00  -112.247228  -3.02
iter:   2 09:49:59  -115.716382  -2.57  -2.54
iter:   3 09:50:58  -112.205969  -3.04  -1.97
iter:   4 09:51:58  -112.093718  -3.87  -2.74
iter:   5 09:52:58  -112.084284c -4.47  -3.25
iter:   6 09:53:57  -112.084678c -5.21  -3.41
iter:   7 09:54:56  -112.083899c -5.31  -3.57
iter:   8 09:55:56  -112.083434c -5.64  -3.76
iter:   9 09:56:50  -112.083801c -5.89  -3.78
iter:  10 09:57:43  -112.083513c -6.22  -3.97
iter:  11 09:58:44  -112.083442c -6.47  -4.08c
iter:  12 09:59:43  -112.083415c -6.33  -4.13c
iter:  13 10:00:42  -112.083278c -6.83  -4.21c
iter:  14 10:01:40  -112.083338c -6.99  -4.41c
iter:  15 10:02:40  -112.083143c -6.97  -4.46c
iter:  16 10:03:40  -112.083212c -7.63c -4.61c

Converged after 16 iterations.

Dipole moment: (2.773500, 0.391021, -0.069981) |e|*Ang

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

Kinetic:       -193.766503
Potential:      +28.024659
External:        +0.000000
XC:             +57.507451
Entropy (-ST):   -2.130002
Local:           -2.783818
--------------------------
Free energy:   -113.148213
Extrapolated:  -112.083212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39360    1.42489
  0   291     -0.36685    1.30940
  0   292     -0.34479    1.20659
  0   293     -0.30672    1.01925

  1   290     -0.35507    1.25523
  1   291     -0.34101    1.18840
  1   292     -0.32031    1.08698
  1   293     -0.28477    0.90973


Fermi level: -0.30287

No gap

Forces in eV/Ang:
  0 Pd   -0.00515   -0.00515   -0.01521
  1 Pd    0.01141   -0.01638   -0.01217
  2 Pd    0.00339   -0.00233   -0.00310
  3 Pd    0.01481    0.00020    0.02255
  4 Au    0.01856   -0.00071   -0.01383
  5 Pd    0.01063   -0.00270    0.00866
  6 Pd    0.00284   -0.00589    0.01348
  7 Pd    0.00321   -0.00489   -0.00536
  8 Pd   -0.01840    0.01766    0.01087
  9 Pd   -0.00851    0.01806    0.01919
 10 Pd   -0.00520    0.00166   -0.00400
 11 Pd   -0.01273    0.01570   -0.01047
 12 Pd    0.00994   -0.01736    0.02040
 13 Pd   -0.00543   -0.00214   -0.00236
 14 Pd    0.01032   -0.00519    0.02234
 15 Au    0.00405   -0.00296   -0.00292
 16 Pd    0.00534    0.00361   -0.01997
 17 Au   -0.00944    0.00034    0.00467
 18 Pd   -0.02025   -0.01478   -0.00152
 19 Au   -0.00771   -0.01272    0.00996
 20 Pd   -0.01676    0.00672   -0.00260
 21 Pd   -0.00962   -0.00419    0.00767
 22 Pd    0.00613   -0.00032   -0.03947
 23 Pd    0.01212   -0.00752   -0.01103
 24 Pd   -0.01068   -0.00377    0.00816
 25 Pd    0.00518    0.00433    0.02635
 26 Au    0.01790   -0.00744   -0.01591
 27 Pd    0.01898    0.01322    0.00088
 28 Pd   -0.01745    0.00013    0.01287
 29 Pd   -0.01336    0.01230   -0.02692
 30 Pd    0.00895   -0.00315   -0.00554
 31 Pd    0.00049    0.00298    0.00603
 32 Pd   -0.00079   -0.00743    0.02087
 33 Au    0.01068    0.00185   -0.03605
 34 Au   -0.00491    0.00972    0.00053
 35 Pd   -0.01619    0.01248    0.00210
 36 Au   -0.00618    0.00143   -0.02150
 37 Pd    0.00593    0.00265    0.01615
 38 Pd    0.01206   -0.00239    0.00947

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.595    17.595   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     96.540    96.540   1.2% |
Hamiltonian:                                14.699     0.073   0.0% |
 Atomic:                                     2.331     1.243   0.0% |
  XC Correction:                             1.088     1.088   0.0% |
 Calculate atomic Hamiltonians:              7.296     7.296   0.1% |
 Communicate:                                0.229     0.229   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 4.713     4.713   0.1% |
LCAO initialization:                        64.031     0.407   0.0% |
 LCAO eigensolver:                           5.106     0.001   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.148     0.148   0.0% |
  Orbital Layouts:                           0.274     0.274   0.0% |
  Potential matrix:                          4.577     4.577   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              57.035    57.035   0.7% |
 Set positions (LCAO WFS):                   1.484     0.403   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.665     0.665   0.0% |
  ST tci:                                    0.320     0.320   0.0% |
  mktci:                                     0.094     0.094   0.0% |
PWDescriptor:                                0.424     0.424   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                8140.707   275.190   3.3% ||
 Davidson:                                6968.620  1494.433  17.9% |------|
  Apply H:                                 560.376   549.952   6.6% |--|
   HMM T:                                   10.424    10.424   0.1% |
  Subspace diag:                          1155.792     0.044   0.0% |
   calc_h_matrix:                          792.746   223.855   2.7% ||
    Apply H:                               568.891   557.513   6.7% |--|
     HMM T:                                 11.378    11.378   0.1% |
   diagonalize:                             20.947    20.947   0.3% |
   rotate_psi:                             342.055   342.055   4.1% |-|
  calc. matrices:                         2537.617  1392.505  16.6% |------|
   Apply H:                               1145.112  1122.916  13.4% |----|
    HMM T:                                  22.196    22.196   0.3% |
  diagonalize:                             518.960   518.960   6.2% |-|
  rotate_psi:                              701.442   701.442   8.4% |--|
 Density:                                  518.239     0.008   0.0% |
  Atomic density matrices:                   1.853     1.853   0.0% |
  Mix:                                     198.653   198.653   2.4% ||
  Multipole moments:                         0.173     0.173   0.0% |
  Pseudo density:                          317.551   317.544   3.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              352.363     1.749   0.0% |
  Atomic:                                   61.076    34.574   0.4% |
   XC Correction:                           26.503    26.503   0.3% |
  Calculate atomic Hamiltonians:           170.840   170.840   2.0% ||
  Communicate:                               3.786     3.786   0.0% |
  Poisson:                                   1.279     1.279   0.0% |
  XC 3D grid:                              113.633   113.633   1.4% ||
 Orthonormalize:                            26.296     0.003   0.0% |
  calc_s_matrix:                             4.551     4.551   0.1% |
  inverse-cholesky:                          0.381     0.381   0.0% |
  projections:                              14.330    14.330   0.2% |
  rotate_psi_s:                              7.030     7.030   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      37.967    37.967   0.5% |
-------------------------------------------------------------------
Total:                                              8371.998 100.0%

Memory usage: 945.69 MiB
Date: Mon Mar 27 10:03:56 2023
