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

User:   lacmarco@node052.cluster
Date:   Mon Mar 27 05:30:20 2023
Arch:   x86_64
Pid:    95898
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: 175.85 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

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

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

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:32:27  -145.420470
iter:   2 05:33:12  -140.238769  -1.29  -1.20
iter:   3 05:34:00  -146.366158  -1.49  -1.25
iter:   4 05:34:48  -130.335280  -1.47  -1.22
iter:   5 05:35:35  -123.278474  -0.71  -1.32
iter:   6 05:36:22  -118.294257  -1.50  -1.61
iter:   7 05:37:10  -115.736178  -2.12  -1.77
iter:   8 05:37:57  -114.141331  -1.90  -1.81
iter:   9 05:38:44  -113.719155  -2.41  -1.94
iter:  10 05:39:29  -112.458950  -2.39  -1.97
iter:  11 05:40:15  -112.455023  -3.07  -2.13
iter:  12 05:41:01  -112.193334c -2.85  -2.16
iter:  13 05:41:47  -112.250504c -3.16  -2.30
iter:  14 05:42:33  -112.021356c -2.97  -2.34
iter:  15 05:43:20  -111.964478c -3.69  -2.49
iter:  16 05:44:04  -111.947836c -3.96  -2.64
iter:  17 05:44:51  -111.930923c -3.79  -2.73
iter:  18 05:45:37  -111.947052c -3.95  -2.90
iter:  19 05:46:24  -111.930342c -4.68  -2.85
iter:  20 05:47:10  -111.933780c -5.07  -3.00
iter:  21 05:47:56  -111.931378c -4.77  -3.01
iter:  22 05:48:43  -111.930319c -4.91  -3.10
iter:  23 05:49:30  -111.930370c -5.24  -3.19
iter:  24 05:50:15  -111.929533c -5.01  -3.25
iter:  25 05:51:00  -111.932346c -5.07  -3.49
iter:  26 05:51:48  -111.928922c -5.79  -3.47
iter:  27 05:52:34  -111.928835c -5.70  -3.81
iter:  28 05:53:18  -111.928827c -6.43  -4.13c
iter:  29 05:54:05  -111.928760c -6.79  -4.22c
iter:  30 05:54:53  -111.928897c -6.97  -4.32c
iter:  31 05:55:40  -111.928830c -7.29  -4.43c
iter:  32 05:56:25  -111.928975c -7.58c -4.45c

Converged after 32 iterations.

Dipole moment: (-0.280985, 0.372433, -0.149398) |e|*Ang

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

Kinetic:       -185.644417
Potential:      +20.322925
External:        +0.000000
XC:             +57.253807
Entropy (-ST):   -2.146042
Local:           -2.788269
--------------------------
Free energy:   -113.001996
Extrapolated:  -111.928975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42240    1.45819
  0   291     -0.37569    1.25566
  0   292     -0.34006    1.08313
  0   293     -0.31899    0.97798

  1   290     -0.37672    1.26046
  1   291     -0.36904    1.22434
  1   292     -0.34744    1.11964
  1   293     -0.31852    0.97562


Fermi level: -0.32340

No gap

Forces in eV/Ang:
  0 Pd    0.25266    0.08039    0.61705
  1 Pd    0.10426   -0.00947    0.47433
  2 Pd   -0.01762    0.08005    0.07762
  3 Pd   -0.03527    0.09965    0.09331
  4 Pd    0.01304    0.02617   -0.37655
  5 Pd   -0.02979    0.00132   -0.48992
  6 Pd   -0.06407    0.02899   -0.08738
  7 Pd    0.04915   -0.05456   -0.19344
  8 Pd   -0.14866    0.21807   -0.26936
  9 Pd   -0.21270   -0.02785   -0.20476
 10 Au    0.18568    0.16779    0.01884
 11 Au    0.08337   -0.22857   -0.34527
 12 Pd   -0.02618   -0.03315   -0.05386
 13 Pd    0.24113   -0.16436    0.05403
 14 Au   -0.29228    0.35064    0.06729
 15 Pd   -0.04328    0.05101   -0.02248
 16 Pd    0.34950    0.24185    0.11383
 17 Pd    0.11305   -0.26598    0.07665
 18 Pd    0.13545    0.27161    0.05516
 19 Pd   -0.06090   -0.18198    0.22454
 20 Pd   -0.11631    0.12303    0.15842
 21 Pd    0.06114    0.01199    0.05166
 22 Au   -0.30562    0.46533    0.50755
 23 Pd    0.07639    0.15221   -0.19719
 24 Pd   -0.00985   -0.01468    0.29641
 25 Pd   -0.03602   -0.01777    0.13068
 26 Pd   -0.11467   -0.03319   -0.09214
 27 Pd   -0.00678   -0.19229   -0.35916
 28 Pd   -0.02718    0.00576    0.04906
 29 Pd   -0.16553   -0.09161   -0.22570
 30 Pd    0.30692   -0.08011   -0.06559
 31 Pd   -0.26527   -0.03630   -0.28212
 32 Pd   -0.12871    0.04696   -0.33383
 33 Au   -0.10784   -0.37687    0.03622
 34 Pd    0.24630   -0.14394   -0.32902
 35 Au    0.20551   -0.05163    0.53543
 36 Pd   -0.16936   -0.20788    0.09136
 37 Au   -0.10974   -0.33184    0.13262
 38 Au    0.07062    0.11348    0.00770

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304914    0.008039   10.130719    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084906    2.197264   10.116447    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585638    4.038060   10.896001    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789040    1.841808   10.897570    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280951    3.666303   11.669809    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481837    1.465606   11.658472    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965489    3.300216   12.517951    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.181978    1.093650   12.507345    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675117    2.952755   13.318978    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.873881    0.729952   13.325439    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.400799    2.581359   14.167023    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595736    0.343512   14.130612    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071862    2.194896   14.978978    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303760   -0.016436   14.989768    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.763339    1.866907   15.810318    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583071    4.035156   15.801341    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519765    1.489659   16.634198    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290953    3.637088   16.630479    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190608    1.126267   17.447555    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.965805    3.279119   17.464493    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883520    0.745040   18.277106    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696097    2.932148   18.266430    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.556837    0.412902   19.131244    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.389871    2.579801   19.060771    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868327    4.394955   10.098655    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660541    6.592858   10.082082    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370764    6.224947   10.879025    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.073802    5.842668   11.671548    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.764010    5.496105   12.531595    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.468262    5.119999   13.323344    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.207756    4.754781   14.158580    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.637617    6.591004   14.956152    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.856441    4.401119   14.950982    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.371447    6.190579   15.807211    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099110    5.847503   16.589913    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.787279    5.490365   17.495583    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467880    5.108372   18.270400    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.166090    4.729607   19.093751    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.978958    6.972351   19.081259    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:57:41  -132.111607  -1.29
iter:   2 05:58:32  -217.038646  -0.58  -1.55
iter:   3 05:59:21  -122.118753  -1.35  -1.20
iter:   4 06:00:11  -113.914533  -1.87  -1.84
iter:   5 06:01:04  -112.845132  -2.60  -2.20
iter:   6 06:01:57  -112.490086  -2.75  -2.32
iter:   7 06:02:48  -112.532497  -3.19  -2.37
iter:   8 06:03:39  -112.270270c -3.43  -2.39
iter:   9 06:04:31  -112.227217  -3.76  -2.64
iter:  10 06:05:20  -112.210835c -3.73  -2.80
iter:  11 06:06:10  -112.204649c -4.33  -2.98
iter:  12 06:07:01  -112.203376c -4.55  -3.09
iter:  13 06:07:51  -112.213770c -4.63  -3.18
iter:  14 06:08:42  -112.204335c -4.88  -3.14
iter:  15 06:09:32  -112.202721c -5.17  -3.21
iter:  16 06:10:22  -112.202022c -5.27  -3.47
iter:  17 06:11:13  -112.201997c -5.12  -3.61
iter:  18 06:12:03  -112.201907c -5.66  -3.71
iter:  19 06:12:54  -112.201141c -6.11  -3.74
iter:  20 06:13:44  -112.201861c -6.20  -3.79
iter:  21 06:14:37  -112.201088c -5.93  -3.80
iter:  22 06:15:27  -112.201174c -6.51  -4.00c
iter:  23 06:16:20  -112.201104c -6.69  -4.09c
iter:  24 06:17:11  -112.201188c -6.48  -4.14c
iter:  25 06:18:02  -112.201455c -6.79  -4.37c
iter:  26 06:18:54  -112.201216c -7.21  -4.36c
iter:  27 06:19:47  -112.201301c -7.26  -4.55c
iter:  28 06:20:37  -112.201262c -7.17  -4.64c
iter:  29 06:21:27  -112.201248c -7.75c -4.77c

Converged after 29 iterations.

Dipole moment: (-1.093369, -0.167985, -0.088830) |e|*Ang

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

Kinetic:       -191.327612
Potential:      +25.017843
External:        +0.000000
XC:             +57.989646
Entropy (-ST):   -2.145131
Local:           -2.808559
--------------------------
Free energy:   -113.273813
Extrapolated:  -112.201248

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42824    1.44897
  0   291     -0.38477    1.25995
  0   292     -0.34816    1.08282
  0   293     -0.32938    0.98914

  1   290     -0.38189    1.24649
  1   291     -0.37570    1.21721
  1   292     -0.35075    1.09567
  1   293     -0.32197    0.95211


Fermi level: -0.33156

No gap

Forces in eV/Ang:
  0 Pd    0.17585    0.03411    0.28345
  1 Pd    0.09589    0.01428    0.21474
  2 Pd    0.00325    0.03903   -0.05758
  3 Pd    0.02289    0.01929    0.01548
  4 Pd   -0.05193    0.01439   -0.21666
  5 Pd   -0.03428    0.05411   -0.21475
  6 Pd   -0.07729   -0.00208    0.02574
  7 Pd   -0.11138    0.02236    0.12116
  8 Pd    0.01346   -0.07851   -0.02146
  9 Pd    0.01060    0.04295   -0.00047
 10 Au   -0.04054   -0.04568   -0.17429
 11 Au    0.01072    0.08442    0.01008
 12 Pd   -0.01690   -0.03088   -0.08914
 13 Pd   -0.02366    0.06327   -0.10350
 14 Au    0.10050   -0.11326   -0.06774
 15 Pd   -0.11703   -0.01287   -0.06651
 16 Pd   -0.06912   -0.13691   -0.04976
 17 Pd    0.13157    0.02848   -0.01224
 18 Pd    0.14483   -0.03914    0.10066
 19 Pd    0.01547    0.04152    0.18093
 20 Pd   -0.01072   -0.01949    0.03640
 21 Pd   -0.00278   -0.01416    0.04047
 22 Au   -0.08475    0.02953    0.20492
 23 Pd    0.01068    0.01194    0.00270
 24 Pd    0.03781   -0.03215    0.13336
 25 Pd    0.05276   -0.07835    0.02165
 26 Pd   -0.07115   -0.00340   -0.14777
 27 Pd   -0.08846   -0.09601   -0.16696
 28 Pd   -0.07286    0.03353   -0.04236
 29 Pd    0.01640   -0.00469   -0.08074
 30 Pd    0.03167    0.00324   -0.12245
 31 Pd   -0.00744   -0.01179    0.02039
 32 Pd    0.02529   -0.00537   -0.01031
 33 Au    0.04591    0.11508    0.01484
 34 Pd    0.05284    0.00069    0.06754
 35 Au    0.00716    0.00006    0.21654
 36 Pd    0.03461   -0.01565    0.08048
 37 Au   -0.02107    0.05510   -0.03498
 38 Au   -0.13777    0.02888   -0.13154

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330946    0.013759   10.177162    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098384    2.198736   10.151779    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585642    4.044350   10.890905    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790971    1.846201   10.901380    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275137    3.668551   11.636342    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477178    1.471982   11.622806    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955051    3.300592   12.519103    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169961    1.095107   12.517425    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673519    2.948205   13.310703    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.870578    0.734396   13.321007    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.400011    2.579586   14.146977    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.598775    0.348532   14.124417    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069320    2.190564   14.967368    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306137   -0.012526   14.978779    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.768884    1.861114   15.803809    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568416    4.034735   15.793057    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519126    1.478765   16.630792    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308805    3.634745   16.630681    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210495    1.127480   17.460544    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966319    3.280100   17.490520    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879777    0.745383   18.284762    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697078    2.930743   18.272283    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.540362    0.426311   19.166134    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.392756    2.584454   19.056874    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872552    4.390870   10.120637    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665962    6.583286   10.087415    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.359965    6.223839   10.859719    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.063279    5.827294   11.644284    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.754881    5.500161   12.527673    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.466648    5.117491   13.309048    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.218030    4.753448   14.142811    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.631075    6.588845   14.952515    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.856657    4.401493   14.942637    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.374529    6.196026   15.809726    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.110573    5.844508   16.590805    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.792511    5.489269   17.532431    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468321    5.102093   18.281795    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.161272    4.728980   19.092481    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.964304    6.978165   19.065990    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:22:44  -118.247304  -1.86
iter:   2 06:23:35  -155.073889  -1.17  -1.83
iter:   3 06:24:23  -116.251500  -1.83  -1.43
iter:   4 06:25:13  -112.692240  -2.35  -2.04
iter:   5 06:26:04  -112.405563  -3.13  -2.49
iter:   6 06:26:54  -112.312180  -3.36  -2.65
iter:   7 06:27:42  -112.318257c -4.12  -2.88
iter:   8 06:28:34  -112.310217c -4.32  -2.86
iter:   9 06:29:26  -112.296980c -4.28  -2.91
iter:  10 06:30:15  -112.289504c -4.60  -3.07
iter:  11 06:31:04  -112.288697c -5.07  -3.25
iter:  12 06:31:55  -112.287081c -4.96  -3.33
iter:  13 06:32:45  -112.286236c -5.34  -3.32
iter:  14 06:33:35  -112.287220c -5.34  -3.55
iter:  15 06:34:25  -112.285343c -5.81  -3.28
iter:  16 06:35:16  -112.285201c -5.88  -3.58
iter:  17 06:36:06  -112.284926c -5.76  -3.53
iter:  18 06:36:54  -112.284885c -5.94  -3.68
iter:  19 06:37:43  -112.285534c -6.03  -3.92
iter:  20 06:38:33  -112.285065c -6.76  -4.16c
iter:  21 06:39:24  -112.285547c -6.63  -4.13c
iter:  22 06:40:15  -112.285247c -7.11  -4.27c
iter:  23 06:41:04  -112.285295c -7.36  -4.31c
iter:  24 06:41:54  -112.285316c -7.35  -4.40c
iter:  25 06:42:46  -112.285375c -7.35  -4.58c
iter:  26 06:43:37  -112.285360c -7.84c -4.79c

Converged after 26 iterations.

Dipole moment: (-1.386467, -0.763949, -0.019151) |e|*Ang

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

Kinetic:       -192.915111
Potential:      +26.269047
External:        +0.000000
XC:             +58.219472
Entropy (-ST):   -2.130722
Local:           -2.793407
--------------------------
Free energy:   -113.350721
Extrapolated:  -112.285360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43422    1.44285
  0   291     -0.39047    1.25153
  0   292     -0.35671    1.08802
  0   293     -0.33756    0.99249

  1   290     -0.38940    1.24650
  1   291     -0.38519    1.22664
  1   292     -0.35386    1.07384
  1   293     -0.32885    0.94897


Fermi level: -0.33906

No gap

Forces in eV/Ang:
  0 Pd    0.12522    0.00881    0.05105
  1 Pd    0.07116   -0.01531    0.07196
  2 Pd   -0.00404    0.00201   -0.06948
  3 Pd    0.03300   -0.01215   -0.00720
  4 Pd   -0.06918    0.00686   -0.13174
  5 Pd   -0.04912    0.02237   -0.09508
  6 Pd   -0.01655   -0.00089    0.09045
  7 Pd   -0.05376    0.02420    0.14939
  8 Pd    0.01336   -0.03246   -0.01496
  9 Pd    0.02409    0.00274    0.00998
 10 Au   -0.06816    0.04757   -0.07091
 11 Au    0.01010   -0.00049   -0.08488
 12 Pd    0.02228    0.00930    0.02711
 13 Pd   -0.07226    0.03667   -0.02961
 14 Au   -0.01040   -0.05849    0.01637
 15 Pd    0.01555    0.01015   -0.00719
 16 Pd    0.00072   -0.05978   -0.00190
 17 Pd    0.00254    0.01557   -0.10791
 18 Pd    0.05210   -0.04545    0.00586
 19 Pd    0.09193    0.01663    0.05326
 20 Pd    0.04407   -0.03379    0.01292
 21 Pd   -0.00029   -0.03136   -0.00243
 22 Au   -0.05287   -0.02294    0.09142
 23 Pd   -0.01834   -0.02845   -0.01531
 24 Pd    0.05194   -0.04740    0.02886
 25 Pd    0.06353   -0.03029    0.02005
 26 Pd   -0.00613    0.04110   -0.08340
 27 Pd   -0.16066   -0.02625   -0.02598
 28 Pd   -0.03102    0.01557   -0.00337
 29 Pd    0.04914    0.04053   -0.01276
 30 Pd   -0.07701    0.04539   -0.06271
 31 Pd    0.03607   -0.01958    0.07001
 32 Pd    0.01886   -0.03032    0.08197
 33 Au    0.03529    0.00435    0.03557
 34 Pd    0.02013    0.01725    0.01846
 35 Au    0.00389   -0.01816    0.08013
 36 Pd    0.05523    0.01640   -0.00546
 37 Au   -0.01107    0.09978   -0.00848
 38 Au   -0.13723    0.03078   -0.05350

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.363851    0.018386   10.211083    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116072    2.196804   10.182813    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584790    4.048135   10.879054    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796428    1.847283   10.902925    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262236    3.670830   11.597947    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467317    1.477982   11.587837    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947577    3.300967   12.532559    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157496    1.098763   12.542227    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673101    2.944117   13.301731    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.870358    0.736210   13.318244    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.391416    2.588431   14.128314    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.602592    0.347533   14.104393    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071470    2.189902   14.966375    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298841   -0.007353   14.970545    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.765740    1.854152   15.804667    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564563    4.036799   15.788412    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523403    1.468234   16.630601    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317613    3.632899   16.614896    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.228112    1.124295   17.467235    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980091    3.280779   17.511843    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883718    0.741799   18.291771    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698188    2.925454   18.274845    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.521812    0.433855   19.200450    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391989    2.583759   19.050471    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882183    4.381692   10.137481    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677536    6.574593   10.094278    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.353337    6.229398   10.837995    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.034017    5.814758   11.625031    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746128    5.504250   12.526234    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.471591    5.121675   13.298615    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.213913    4.758996   14.126033    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.630792    6.584487   14.958450    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.858058    4.397502   14.947944    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.379877    6.194075   15.816715    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.121308    5.844208   16.589879    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.797760    5.485356   17.566104    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474970    5.099571   18.286553    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.156275    4.740107   19.092337    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.938059    6.986673   19.051771    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:44:53  -115.233442  -1.97
iter:   2 06:45:42  -138.266115  -1.49  -1.99
iter:   3 06:46:33  -114.348865  -2.05  -1.56
iter:   4 06:47:24  -112.433296  -2.60  -2.17
iter:   5 06:48:13  -112.366721  -3.37  -2.71
iter:   6 06:49:01  -112.348665c -3.94  -2.85
iter:   7 06:49:51  -112.347195c -4.51  -3.00
iter:   8 06:50:42  -112.336623c -4.20  -3.02
iter:   9 06:51:34  -112.338623c -4.92  -3.24
iter:  10 06:52:26  -112.333378c -4.97  -3.23
iter:  11 06:53:15  -112.332973c -5.23  -3.43
iter:  12 06:54:07  -112.332936c -5.27  -3.56
iter:  13 06:54:58  -112.332722c -5.70  -3.67
iter:  14 06:55:47  -112.333465c -5.82  -3.69
iter:  15 06:56:37  -112.332554c -6.08  -3.86
iter:  16 06:57:28  -112.332817c -6.08  -3.91
iter:  17 06:58:20  -112.332741c -6.28  -4.01c
iter:  18 06:59:12  -112.332460c -6.64  -4.05c
iter:  19 07:00:02  -112.332489c -6.96  -4.18c
iter:  20 07:00:52  -112.332233c -6.57  -4.21c
iter:  21 07:01:39  -112.332422c -7.22  -4.38c
iter:  22 07:02:31  -112.332314c -7.50c -4.57c

Converged after 22 iterations.

Dipole moment: (-1.878312, -1.503395, 0.068934) |e|*Ang

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

Kinetic:       -193.953578
Potential:      +27.072157
External:        +0.000000
XC:             +58.396146
Entropy (-ST):   -2.114108
Local:           -2.789985
--------------------------
Free energy:   -113.389369
Extrapolated:  -112.332314

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44278    1.43958
  0   291     -0.40065    1.25532
  0   292     -0.36777    1.09638
  0   293     -0.34673    0.99148

  1   290     -0.40148    1.25916
  1   291     -0.39580    1.23251
  1   292     -0.35738    1.04471
  1   293     -0.33796    0.94766


Fermi level: -0.34844

No gap

Forces in eV/Ang:
  0 Pd    0.05959   -0.01674   -0.07074
  1 Pd    0.02895   -0.04306   -0.01846
  2 Pd    0.00129   -0.01076   -0.03797
  3 Pd    0.01127   -0.02028   -0.02853
  4 Pd   -0.04321   -0.03687   -0.03419
  5 Pd    0.01931   -0.00689   -0.00848
  6 Pd    0.01361    0.02787    0.08255
  7 Pd   -0.00707    0.01281    0.06794
  8 Pd    0.00179    0.03235    0.03570
  9 Pd    0.01316   -0.01707    0.04396
 10 Au   -0.05779    0.04053    0.00114
 11 Au   -0.03655    0.04940   -0.00673
 12 Pd   -0.01872    0.02661    0.08508
 13 Pd   -0.04502   -0.00658    0.04638
 14 Au    0.04858   -0.04878    0.01039
 15 Pd    0.03827   -0.02015    0.02762
 16 Pd   -0.01172   -0.00996   -0.01303
 17 Pd   -0.00498   -0.00771   -0.03538
 18 Pd   -0.01177   -0.01622   -0.04433
 19 Pd    0.01395    0.02138   -0.00257
 20 Pd    0.03814   -0.04371    0.00159
 21 Pd    0.03879   -0.02750   -0.02800
 22 Au   -0.03000   -0.02425   -0.00422
 23 Pd   -0.00455    0.00500   -0.04889
 24 Pd    0.00887   -0.01354   -0.01921
 25 Pd    0.02706    0.01928    0.01251
 26 Pd    0.01953    0.02643   -0.05209
 27 Pd   -0.03928   -0.00249    0.00407
 28 Pd   -0.01187   -0.00191    0.05484
 29 Pd   -0.00075    0.05702    0.00804
 30 Pd   -0.07196    0.02398    0.02065
 31 Pd    0.01848   -0.03420    0.05192
 32 Pd    0.00401    0.00831    0.08390
 33 Au    0.04889    0.02289   -0.00615
 34 Pd   -0.01230   -0.00994   -0.01932
 35 Au   -0.00545    0.00908   -0.00581
 36 Pd    0.03329   -0.00030   -0.04060
 37 Au   -0.01267    0.02335   -0.04275
 38 Au   -0.06040    0.02080    0.00935

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.379119    0.017772   10.213279    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.123816    2.191442   10.189585    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584782    4.048154   10.872214    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798794    1.845574   10.900238    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254436    3.667018   11.583971    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467562    1.478718   11.577137    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946943    3.304453   12.544637    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153588    1.100950   12.555058    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672882    2.947239   13.303402    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.871286    0.734823   13.322365    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383281    2.594820   14.123603    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.599225    0.353427   14.099252    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069300    2.192542   14.975284    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292822   -0.007185   14.973845    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.771141    1.847147   15.805555    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567122    4.034751   15.790179    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523146    1.464681   16.628860    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320254    3.631066   16.608213    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.231589    1.122340   17.464275    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983962    3.283279   17.517723    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888423    0.736181   18.294039    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703207    2.921181   18.272513    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.513231    0.434087   19.209475    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391696    2.584897   19.042911    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885187    4.378178   10.140368    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683111    6.574589   10.097578    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.353444    6.233325   10.826300    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.023567    5.810725   11.619356    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742401    5.505067   12.532297    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.471912    5.128837   13.296238    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.205999    4.762536   14.124239    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.631973    6.579419   14.964899    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.858598    4.397955   14.957624    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.386742    6.196453   15.817396    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.122992    5.842479   16.587006    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.798742    5.485633   17.575055    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479840    5.098241   18.283633    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.153337    4.744174   19.087259    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.925298    6.991254   19.049190    ( 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 07:03:45  -112.506653  -2.75
iter:   2 07:04:35  -114.975798  -2.68  -2.58
iter:   3 07:05:26  -112.395349  -3.06  -2.02
iter:   4 07:06:17  -112.350626  -3.85  -2.90
iter:   5 07:07:06  -112.349055c -4.64  -3.27
iter:   6 07:07:56  -112.347872c -4.97  -3.32
iter:   7 07:08:46  -112.347376c -5.02  -3.44
iter:   8 07:09:36  -112.346991c -5.42  -3.65
iter:   9 07:10:25  -112.348737c -5.65  -3.67
iter:  10 07:11:15  -112.346954c -5.83  -3.68
iter:  11 07:12:05  -112.346855c -5.91  -3.90
iter:  12 07:12:55  -112.346964c -6.19  -4.05c
iter:  13 07:13:44  -112.346748c -6.52  -4.05c
iter:  14 07:14:34  -112.346552c -6.55  -4.23c
iter:  15 07:15:24  -112.346843c -7.04  -4.40c
iter:  16 07:16:15  -112.346516c -6.98  -4.30c
iter:  17 07:17:04  -112.346594c -7.22  -4.47c
iter:  18 07:17:53  -112.346632c -7.42c -4.60c

Converged after 18 iterations.

Dipole moment: (-1.929274, -1.741747, 0.100583) |e|*Ang

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

Kinetic:       -194.447352
Potential:      +27.475349
External:        +0.000000
XC:             +58.456911
Entropy (-ST):   -2.108120
Local:           -2.777480
--------------------------
Free energy:   -113.400691
Extrapolated:  -112.346632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44786    1.44343
  0   291     -0.40573    1.25975
  0   292     -0.37237    1.09872
  0   293     -0.35136    0.99396

  1   290     -0.40693    1.26531
  1   291     -0.40030    1.23426
  1   292     -0.35903    1.03230
  1   293     -0.34128    0.94363


Fermi level: -0.35256

No gap

Forces in eV/Ang:
  0 Pd    0.02200   -0.01598   -0.04831
  1 Pd    0.01513   -0.02180   -0.00329
  2 Pd   -0.00302   -0.00552   -0.01024
  3 Pd    0.01362   -0.00322   -0.00090
  4 Pd   -0.00800   -0.02378   -0.00689
  5 Pd    0.02407   -0.01865    0.00205
  6 Pd    0.00032    0.00552    0.02740
  7 Pd    0.00821    0.00212    0.01354
  8 Pd   -0.01411    0.03737   -0.00415
  9 Pd   -0.01538    0.00754    0.01682
 10 Au   -0.01381    0.01610   -0.00219
 11 Au   -0.00524    0.02199   -0.03661
 12 Pd    0.00140    0.00299    0.04722
 13 Pd   -0.02575   -0.00547    0.01880
 14 Au   -0.01089    0.00336    0.01476
 15 Pd    0.02953    0.00239    0.02698
 16 Pd    0.01173    0.00348   -0.00345
 17 Pd   -0.01305   -0.00575   -0.00703
 18 Pd   -0.01395   -0.01437   -0.01198
 19 Pd    0.02004   -0.01592   -0.00727
 20 Pd    0.00285   -0.01139   -0.00410
 21 Pd    0.01447   -0.00466   -0.01475
 22 Au   -0.00479   -0.00570   -0.00938
 23 Pd   -0.00312   -0.00263   -0.03304
 24 Pd   -0.00213   -0.00497   -0.00287
 25 Pd    0.01538    0.01047    0.02678
 26 Pd    0.02459    0.00509   -0.02508
 27 Pd   -0.00091    0.00768    0.00159
 28 Pd   -0.00858    0.00070    0.02238
 29 Pd   -0.00767    0.03137   -0.02287
 30 Pd   -0.03563    0.00898   -0.00508
 31 Pd    0.00760   -0.01021    0.03020
 32 Pd   -0.00308   -0.01253    0.06012
 33 Au    0.01943   -0.00655   -0.00624
 34 Pd   -0.00856   -0.00129    0.00712
 35 Au   -0.00782    0.00902   -0.00183
 36 Pd   -0.00472   -0.00197   -0.03145
 37 Au   -0.00184   -0.00043   -0.03108
 38 Au   -0.01902    0.01627    0.00677

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.389869    0.015673   10.210776    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129972    2.186615   10.194516    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584284    4.047866   10.867803    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801973    1.844903   10.899646    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250064    3.662520   11.575235    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470630    1.476739   11.570762    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945770    3.306280   12.552935    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152336    1.102185   12.562638    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.670598    2.953235   13.302407    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.869048    0.736055   13.325817    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.378340    2.599195   14.119666    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.597824    0.358960   14.091066    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068860    2.193401   14.984211    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286836   -0.007348   14.976458    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.771399    1.844768   15.807607    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571209    4.034591   15.794073    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524780    1.462806   16.627502    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320549    3.629624   16.604561    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232492    1.119304   17.462813    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988836    3.281713   17.520867    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890131    0.732652   18.294763    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706899    2.918949   18.270083    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.508362    0.434221   19.214152    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391249    2.584988   19.035286    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886413    4.375754   10.142838    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687963    6.575146   10.103251    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.356312    6.235373   10.816903    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.018529    5.809293   11.615484    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739012    5.505873   12.537043    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.471030    5.135747   13.290682    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198629    4.765107   14.121106    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.633191    6.576130   14.971576    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.858440    4.395934   14.969513    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.392182    6.196682   15.817073    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.123240    5.841687   16.587621    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.798244    5.486902   17.580985    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480879    5.097160   18.278909    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.151764    4.745911   19.080827    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.916575    6.995753   19.047787    ( 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 07:19:10  -112.681374  -2.92
iter:   2 07:20:00  -118.573956  -2.29  -2.41
iter:   3 07:20:48  -112.608588  -2.77  -1.84
iter:   4 07:21:39  -112.365887  -3.47  -2.58
iter:   5 07:22:30  -112.354480c -4.24  -3.24
iter:   6 07:23:20  -112.353637c -5.01  -3.42
iter:   7 07:24:07  -112.352673c -5.25  -3.54
iter:   8 07:24:57  -112.352574c -5.31  -3.63
iter:   9 07:25:48  -112.352643c -5.88  -3.89
iter:  10 07:26:38  -112.352754c -6.15  -4.00c
iter:  11 07:27:27  -112.352809c -6.12  -4.08c
iter:  12 07:28:11  -112.352050c -6.27  -4.08c
iter:  13 07:29:02  -112.352806c -6.46  -3.95
iter:  14 07:29:47  -112.352497c -6.99  -4.17c
iter:  15 07:30:34  -112.352374c -7.04  -4.43c
iter:  16 07:31:24  -112.352333c -7.18  -4.55c
iter:  17 07:32:15  -112.352362c -7.49c -4.56c

Converged after 17 iterations.

Dipole moment: (-2.073151, -1.885198, 0.118802) |e|*Ang

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

Kinetic:       -194.328346
Potential:      +27.357599
External:        +0.000000
XC:             +58.450506
Entropy (-ST):   -2.105253
Local:           -2.779494
--------------------------
Free energy:   -113.404988
Extrapolated:  -112.352362

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45102    1.44809
  0   291     -0.40832    1.26251
  0   292     -0.37467    1.10019
  0   293     -0.35362    0.99530

  1   290     -0.41010    1.27078
  1   291     -0.40211    1.23338
  1   292     -0.35942    1.02431
  1   293     -0.34233    0.93893


Fermi level: -0.35456

No gap

Forces in eV/Ang:
  0 Pd    0.00401   -0.01285   -0.01535
  1 Pd    0.00510   -0.00740    0.00581
  2 Pd    0.00122   -0.00278    0.00409
  3 Pd    0.01050    0.00387    0.01490
  4 Pd    0.01377   -0.00459    0.01085
  5 Pd    0.02010   -0.01097    0.00333
  6 Pd   -0.00807    0.00353    0.00226
  7 Pd    0.00544   -0.00861   -0.01600
  8 Pd   -0.00762    0.02420    0.00571
  9 Pd   -0.00984    0.01558    0.00871
 10 Au    0.00890    0.00829    0.00159
 11 Au   -0.00903    0.01241   -0.01749
 12 Pd   -0.01483   -0.00559    0.00800
 13 Pd    0.00366   -0.01249    0.00650
 14 Au    0.00621    0.00516   -0.00199
 15 Pd    0.00873    0.00273   -0.00491
 16 Pd    0.00105    0.00561   -0.01261
 17 Pd   -0.00074   -0.00592    0.00070
 18 Pd   -0.01293   -0.00100    0.00444
 19 Pd   -0.00679   -0.01686    0.00452
 20 Pd   -0.00452    0.00232   -0.00216
 21 Pd   -0.00143    0.00273   -0.00110
 22 Au    0.00139    0.00265   -0.01653
 23 Pd    0.00034    0.00251   -0.00999
 24 Pd   -0.00434    0.00210    0.01009
 25 Pd    0.00090    0.00200    0.02438
 26 Pd    0.01612   -0.01038   -0.00349
 27 Pd    0.02579    0.00488    0.00068
 28 Pd   -0.01303    0.00331    0.01953
 29 Pd   -0.00668    0.00865   -0.01283
 30 Pd    0.00261   -0.00121   -0.00187
 31 Pd   -0.00561   -0.00634    0.00094
 32 Pd   -0.01141    0.00552    0.01273
 33 Au    0.00041    0.00179   -0.02288
 34 Pd   -0.00969   -0.00558    0.00632
 35 Au   -0.01169    0.00111    0.00416
 36 Pd   -0.01102    0.00218   -0.00994
 37 Au    0.00401   -0.01600   -0.01454
 38 Au    0.00914    0.00919    0.01332

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    24.165    24.165   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     99.442    99.442   1.4% ||
Hamiltonian:                                14.669     0.072   0.0% |
 Atomic:                                     3.120     2.207   0.0% |
  XC Correction:                             0.913     0.913   0.0% |
 Calculate atomic Hamiltonians:              6.920     6.920   0.1% |
 Communicate:                                0.249     0.249   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 4.255     4.255   0.1% |
LCAO initialization:                        70.323     0.404   0.0% |
 LCAO eigensolver:                           4.568     0.002   0.0% |
  Calculate projections:                     0.027     0.027   0.0% |
  DenseAtomicCorrection:                     0.026     0.026   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.333     0.333   0.0% |
  Potential matrix:                          4.135     4.135   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                              64.165    64.165   0.9% |
 Set positions (LCAO WFS):                   1.185     0.255   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.622     0.622   0.0% |
  ST tci:                                    0.239     0.239   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.520     0.520   0.0% |
Redistribute:                                0.232     0.232   0.0% |
SCF-cycle:                                7089.701   215.783   2.9% ||
 Davidson:                                5931.623  1144.186  15.6% |-----|
  Apply H:                                 664.849   650.755   8.9% |---|
   HMM T:                                   14.094    14.094   0.2% |
  Subspace diag:                          1035.734     0.047   0.0% |
   calc_h_matrix:                          789.648   133.147   1.8% ||
    Apply H:                               656.501   642.452   8.8% |---|
     HMM T:                                 14.049    14.049   0.2% |
   diagonalize:                             34.337    34.337   0.5% |
   rotate_psi:                             211.703   211.703   2.9% ||
  calc. matrices:                         2195.161   880.564  12.0% |----|
   Apply H:                               1314.597  1286.952  17.6% |------|
    HMM T:                                  27.645    27.645   0.4% |
  diagonalize:                             479.672   479.672   6.5% |--|
  rotate_psi:                              412.020   412.020   5.6% |-|
 Density:                                  580.711     0.009   0.0% |
  Atomic density matrices:                   1.760     1.760   0.0% |
  Mix:                                     229.020   229.020   3.1% ||
  Multipole moments:                         0.120     0.120   0.0% |
  Pseudo density:                          349.802   349.791   4.8% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              341.691     1.953   0.0% |
  Atomic:                                   65.403    44.965   0.6% |
   XC Correction:                           20.438    20.438   0.3% |
  Calculate atomic Hamiltonians:           172.314   172.314   2.4% ||
  Communicate:                               3.296     3.296   0.0% |
  Poisson:                                   1.380     1.380   0.0% |
  XC 3D grid:                               97.345    97.345   1.3% ||
 Orthonormalize:                            19.893     0.003   0.0% |
  calc_s_matrix:                             2.801     2.801   0.0% |
  inverse-cholesky:                          0.491     0.491   0.0% |
  projections:                              11.528    11.528   0.2% |
  rotate_psi_s:                              5.069     5.069   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      32.635    32.635   0.4% |
-------------------------------------------------------------------
Total:                                              7331.689 100.0%

Memory usage: 976.46 MiB
Date: Mon Mar 27 07:32:32 2023
