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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 04:36:15 2023
Arch:   x86_64
Pid:    86299
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: 175.77 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                   
                   Au                          
             Pd     Pd      Pd     Pd          
              Au      Au     Pd                
        Pd             Pd             Pd       
                PPd             Au             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Au    PPd                
        Pd             Pd             Pd       
                PPd    Au       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971897    6.961004   19.080491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 04:38:27  -146.268848
iter:   2 04:39:15  -136.698549  -1.28  -1.20
iter:   3 04:39:57  -137.949663  -1.51  -1.27
iter:   4 04:40:40  -149.046104  -1.07  -1.27
iter:   5 04:41:28  -131.633312  -0.66  -1.27
iter:   6 04:42:18  -121.031113  -1.60  -1.63
iter:   7 04:43:05  -115.737818  -1.67  -1.76
iter:   8 04:43:54  -114.677501  -2.30  -1.79
iter:   9 04:44:42  -113.503658  -2.11  -1.90
iter:  10 04:45:31  -113.049113  -2.46  -2.01
iter:  11 04:46:17  -112.735214  -3.10  -2.11
iter:  12 04:47:06  -112.684190  -3.19  -2.16
iter:  13 04:47:54  -112.469572c -2.95  -2.21
iter:  14 04:48:43  -112.476025c -2.95  -2.33
iter:  15 04:49:33  -112.423232c -3.60  -2.40
iter:  16 04:50:21  -112.352385c -3.35  -2.52
iter:  17 04:51:12  -112.324693c -3.49  -2.63
iter:  18 04:51:59  -112.325765c -4.07  -2.89
iter:  19 04:52:51  -112.326393c -4.53  -2.96
iter:  20 04:53:38  -112.321375c -4.72  -3.00
iter:  21 04:54:30  -112.320516c -4.56  -3.10
iter:  22 04:55:19  -112.316992c -5.31  -3.25
iter:  23 04:56:09  -112.317293c -5.53  -3.48
iter:  24 04:56:59  -112.317075c -5.61  -3.54
iter:  25 04:57:48  -112.318252c -5.78  -3.65
iter:  26 04:58:40  -112.317084c -6.10  -3.59
iter:  27 04:59:27  -112.317179c -6.52  -3.74
iter:  28 05:00:20  -112.316979c -5.93  -3.79
iter:  29 05:01:07  -112.316915c -6.72  -3.91
iter:  30 05:01:59  -112.316868c -6.90  -4.05c
iter:  31 05:02:46  -112.317011c -6.51  -4.08c
iter:  32 05:03:35  -112.316893c -6.88  -4.24c
iter:  33 05:04:21  -112.316994c -6.98  -4.11c
iter:  34 05:05:10  -112.316995c -7.76c -4.40c

Converged after 34 iterations.

Dipole moment: (1.772842, 1.227851, -0.252028) |e|*Ang

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

Kinetic:       -190.319422
Potential:      +23.739111
External:        +0.000000
XC:             +58.132622
Entropy (-ST):   -2.203597
Local:           -2.767508
--------------------------
Free energy:   -113.418793
Extrapolated:  -112.316995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41677    1.40817
  0   291     -0.38867    1.28480
  0   292     -0.37679    1.22933
  0   293     -0.33894    1.04420

  1   290     -0.38701    1.27713
  1   291     -0.37129    1.20313
  1   292     -0.35781    1.13772
  1   293     -0.33134    1.00626


Fermi level: -0.33009

No gap

Forces in eV/Ang:
  0 Pd    0.21769    0.01720    0.45224
  1 Pd    0.16483    0.02375    0.32172
  2 Pd   -0.11432   -0.05681    0.09706
  3 Pd   -0.04651    0.21442    0.04654
  4 Pd   -0.04439    0.02316   -0.21028
  5 Pd   -0.09204    0.13123   -0.26606
  6 Pd   -0.01517    0.09870   -0.19974
  7 Au   -0.07644    0.03098   -0.12109
  8 Pd    0.15319   -0.09444   -0.08462
  9 Pd    0.02637    0.05855    0.19447
 10 Pd   -0.09183    0.07186    0.12852
 11 Pd    0.12852    0.12209    0.08331
 12 Pd   -0.08917   -0.08957    0.12057
 13 Pd   -0.11035    0.11196    0.07782
 14 Pd   -0.05082    0.02644   -0.07293
 15 Pd   -0.05900   -0.21827   -0.14026
 16 Pd    0.17270    0.22488   -0.24785
 17 Pd    0.15811   -0.45106   -0.19260
 18 Pd    0.23309    0.13694    0.08476
 19 Pd    0.09279   -0.17414    0.26787
 20 Pd   -0.21096    0.19934   -0.04040
 21 Pd   -0.10751   -0.00287   -0.11174
 22 Au   -0.21629    0.62239    0.49516
 23 Pd    0.09164    0.00895   -0.15290
 24 Pd   -0.01568   -0.04387    0.28542
 25 Pd   -0.05671   -0.03590   -0.03441
 26 Au    0.06723   -0.07156   -0.43769
 27 Pd   -0.12148   -0.23225   -0.23066
 28 Pd    0.06334   -0.11441   -0.03919
 29 Pd   -0.04953   -0.17620    0.02309
 30 Pd   -0.01794   -0.00767   -0.10732
 31 Pd   -0.08067    0.17420   -0.11511
 32 Au   -0.01048   -0.00220   -0.05336
 33 Au   -0.04991    0.04198   -0.52510
 34 Pd    0.32030   -0.08786   -0.22607
 35 Pd    0.08495    0.01693    0.26858
 36 Au   -0.55608   -0.16483    0.55125
 37 Au    0.12539   -0.35592    0.19138
 38 Au    0.18231    0.02213   -0.10434

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301417    0.001720   10.114238    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090964    2.200587   10.101186    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575967    4.024374   10.897945    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787916    1.853285   10.892893    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275209    3.666002   11.686436    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475611    1.478598   11.680858    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970380    3.307188   12.506715    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.169420    1.102204   12.514581    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705302    2.921505   13.337452    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897788    0.738592   13.365362    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373049    2.571766   14.177991    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600251    0.378577   14.173471    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065563    2.189255   14.996422    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268613    0.011196   14.992147    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787485    1.834487   15.796297    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581500    4.008228   15.789564    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502086    1.487963   16.598030    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295459    3.618580   16.603556    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200374    1.112800   17.450516    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981176    3.279904   17.468827    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874055    0.752671   18.257226    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679233    2.930662   18.250092    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.565771    0.428608   19.130006    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391395    2.565475   19.065201    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867745    4.392036   10.097556    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658474    6.591045   10.065573    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.388955    6.221110   10.844470    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.062332    5.838673   11.684398    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.773063    5.484089   12.522770    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479863    5.111541   13.348223    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175270    4.762025   14.154408    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656078    6.612055   14.972854    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.868265    4.396204   14.979028    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.377241    6.232465   15.751080    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.106511    5.853112   16.600208    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775224    5.497222   17.468899    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.429208    5.112677   18.316390    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.189603    4.727200   19.099629    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.990128    6.963216   19.070056    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 05:06:27  -123.943515  -1.47
iter:   2 05:07:18  -182.292987  -0.86  -1.68
iter:   3 05:08:07  -120.366258  -1.60  -1.30
iter:   4 05:08:57  -113.885486  -2.06  -1.87
iter:   5 05:09:48  -112.812137  -2.49  -2.20
iter:   6 05:10:35  -112.908057  -3.15  -2.44
iter:   7 05:11:26  -112.597062  -3.44  -2.38
iter:   8 05:12:15  -112.570445  -3.89  -2.70
iter:   9 05:13:07  -112.548619c -3.67  -2.79
iter:  10 05:13:55  -112.545630c -4.23  -3.00
iter:  11 05:14:44  -112.542715c -4.80  -3.07
iter:  12 05:15:35  -112.541589c -4.60  -3.17
iter:  13 05:16:25  -112.542278c -4.92  -3.35
iter:  14 05:17:18  -112.545604c -5.17  -3.40
iter:  15 05:18:07  -112.541238c -5.42  -3.31
iter:  16 05:19:00  -112.540717c -5.40  -3.53
iter:  17 05:19:49  -112.540499c -5.53  -3.73
iter:  18 05:20:41  -112.540561c -5.95  -3.89
iter:  19 05:21:31  -112.540325c -6.31  -3.97
iter:  20 05:22:20  -112.540561c -6.52  -4.05c
iter:  21 05:23:11  -112.540226c -6.39  -4.00
iter:  22 05:23:59  -112.540297c -6.80  -4.08c
iter:  23 05:24:50  -112.540278c -7.01  -4.30c
iter:  24 05:25:40  -112.540314c -7.21  -4.39c
iter:  25 05:26:32  -112.540281c -7.24  -4.45c
iter:  26 05:27:23  -112.540383c -7.43c -4.45c

Converged after 26 iterations.

Dipole moment: (1.573882, 0.634114, -0.186252) |e|*Ang

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

Kinetic:       -197.405547
Potential:      +29.681830
External:        +0.000000
XC:             +59.067225
Entropy (-ST):   -2.201758
Local:           -2.783012
--------------------------
Free energy:   -113.641262
Extrapolated:  -112.540383

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42228    1.39085
  0   291     -0.39803    1.28354
  0   292     -0.38770    1.23539
  0   293     -0.34868    1.04476

  1   290     -0.39867    1.28649
  1   291     -0.37812    1.18968
  1   292     -0.36414    1.12149
  1   293     -0.34264    1.01461


Fermi level: -0.33972

No gap

Forces in eV/Ang:
  0 Pd    0.11736   -0.01981    0.22010
  1 Pd    0.11452    0.02523    0.12858
  2 Pd   -0.01371    0.03027    0.01611
  3 Pd   -0.01201    0.02878    0.06894
  4 Pd   -0.09212    0.00582   -0.12856
  5 Pd   -0.05153    0.02879   -0.13743
  6 Pd   -0.03393    0.01159    0.08717
  7 Au   -0.07281    0.02001    0.20102
  8 Pd    0.01257   -0.07313   -0.03675
  9 Pd    0.04674   -0.01506   -0.01198
 10 Pd    0.04041    0.02509   -0.14214
 11 Pd    0.07034    0.01922   -0.23062
 12 Pd   -0.00580    0.00163   -0.06524
 13 Pd   -0.01487    0.01850   -0.08294
 14 Pd   -0.04021    0.05138   -0.03714
 15 Pd   -0.02597    0.05250    0.02790
 16 Pd    0.00862   -0.05897    0.06598
 17 Pd    0.04374    0.10033    0.01578
 18 Pd    0.11634   -0.01334    0.11021
 19 Pd    0.08031    0.00048    0.14996
 20 Pd    0.01425   -0.03880   -0.00874
 21 Pd   -0.09289   -0.02507   -0.09614
 22 Au   -0.14473   -0.02252    0.09914
 23 Pd    0.06640   -0.00346   -0.11545
 24 Pd    0.00905   -0.00276    0.10243
 25 Pd    0.06992   -0.02777    0.04768
 26 Au   -0.03474    0.02492   -0.20157
 27 Pd   -0.12794   -0.05057   -0.08138
 28 Pd   -0.00578    0.03290    0.02762
 29 Pd   -0.00129   -0.04010   -0.17214
 30 Pd    0.03225   -0.04809   -0.13411
 31 Pd   -0.08968   -0.01763   -0.01421
 32 Au    0.02953   -0.05058   -0.03748
 33 Au    0.02655   -0.05242    0.28652
 34 Pd   -0.06317    0.01547    0.08199
 35 Pd    0.03157    0.00053    0.07853
 36 Au    0.03258    0.10446    0.12411
 37 Au   -0.01771   -0.01309   -0.11851
 38 Au   -0.01560   -0.03238   -0.13501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.318665   -0.000078   10.147492    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106812    2.203819   10.121799    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572119    4.026492   10.901698    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785651    1.860836   10.901348    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264280    3.667112   11.668124    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468111    1.484434   11.660431    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966379    3.310484   12.512071    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.159929    1.105019   12.533933    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709828    2.911608   13.331713    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903413    0.738163   13.368072    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375547    2.575975   14.165192    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610548    0.383185   14.150120    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063094    2.187585   14.991817    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264721    0.015516   14.984736    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782066    1.840617   15.790756    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577460    4.009433   15.789704    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506585    1.486191   16.600090    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303475    3.620182   16.601298    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217827    1.114175   17.464244    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991820    3.276364   17.490653    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871252    0.752566   18.255442    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666918    2.927878   18.237337    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.545577    0.438998   19.150997    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.400503    2.565284   19.049498    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868405    4.390831   10.114578    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664904    6.587286   10.070045    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.386566    6.222343   10.813531    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.045919    5.828385   11.670795    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.773741    5.485305   12.524964    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478701    5.103548   13.329988    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178406    4.756639   14.137617    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.644666    6.613733   14.968935    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.871258    4.390660   14.973854    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.379097    6.227633   15.771393    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.106251    5.852982   16.604457    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.780408    5.497629   17.482975    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.421279    5.120632   18.341252    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.190265    4.718436   19.090695    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.992193    6.960153   19.053229    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 05:28:41  -114.538127  -2.10
iter:   2 05:29:30  -131.107193  -1.62  -2.05
iter:   3 05:30:21  -114.174684  -2.22  -1.63
iter:   4 05:31:12  -112.746602  -2.74  -2.22
iter:   5 05:32:03  -112.640756  -3.34  -2.64
iter:   6 05:32:54  -112.635152c -3.97  -2.82
iter:   7 05:33:43  -112.611859c -4.49  -2.91
iter:   8 05:34:34  -112.608213c -4.27  -3.11
iter:   9 05:35:24  -112.608302c -4.88  -3.26
iter:  10 05:36:15  -112.605626c -5.25  -3.30
iter:  11 05:37:04  -112.605451c -5.48  -3.48
iter:  12 05:37:52  -112.604839c -5.20  -3.59
iter:  13 05:38:39  -112.604858c -5.78  -3.75
iter:  14 05:39:23  -112.604672c -6.03  -3.86
iter:  15 05:40:10  -112.604603c -6.04  -3.93
iter:  16 05:40:55  -112.604817c -6.17  -4.06c
iter:  17 05:41:41  -112.604543c -6.77  -3.99
iter:  18 05:42:26  -112.604605c -6.80  -4.17c
iter:  19 05:43:13  -112.604593c -6.81  -4.19c
iter:  20 05:43:57  -112.604569c -7.13  -4.28c
iter:  21 05:44:42  -112.604544c -7.26  -4.38c
iter:  22 05:45:27  -112.604515c -7.39  -4.44c
iter:  23 05:46:15  -112.604659c -7.44c -4.45c

Converged after 23 iterations.

Dipole moment: (1.767184, 0.577418, -0.177792) |e|*Ang

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

Kinetic:       -197.601860
Potential:      +29.737040
External:        +0.000000
XC:             +59.144709
Entropy (-ST):   -2.191902
Local:           -2.788598
--------------------------
Free energy:   -113.700610
Extrapolated:  -112.604659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42723    1.38423
  0   291     -0.40501    1.28570
  0   292     -0.39400    1.23440
  0   293     -0.35641    1.05086

  1   290     -0.40625    1.29139
  1   291     -0.38469    1.18997
  1   292     -0.36673    1.10213
  1   293     -0.34699    1.00377


Fermi level: -0.34623

No gap

Forces in eV/Ang:
  0 Pd    0.08309   -0.01088    0.07859
  1 Pd    0.04174   -0.01776    0.06349
  2 Pd   -0.00278    0.03144   -0.06069
  3 Pd    0.00105   -0.02197    0.01471
  4 Pd   -0.04242   -0.02503   -0.11454
  5 Pd    0.00247   -0.01366   -0.11272
  6 Pd   -0.02622   -0.01887    0.10309
  7 Au   -0.00587    0.00691    0.09216
  8 Pd   -0.01581    0.00573    0.01772
  9 Pd    0.02321   -0.04822   -0.03374
 10 Pd   -0.01027    0.04707   -0.03996
 11 Pd   -0.03030   -0.07412   -0.04479
 12 Pd    0.01936    0.03792    0.02719
 13 Pd   -0.03377   -0.05317    0.02171
 14 Pd    0.02375   -0.08130   -0.02385
 15 Pd    0.05685    0.07400    0.02454
 16 Pd   -0.02425   -0.07926    0.01979
 17 Pd   -0.00378    0.09413   -0.03037
 18 Pd    0.02307   -0.00668   -0.01278
 19 Pd    0.01769    0.05136    0.02502
 20 Pd    0.04609   -0.07150    0.00851
 21 Pd    0.03348   -0.00287   -0.03112
 22 Au   -0.03104   -0.04880    0.06451
 23 Pd   -0.02569   -0.02339   -0.06079
 24 Pd    0.02007    0.01283    0.01072
 25 Pd    0.03626    0.01375    0.05249
 26 Au   -0.02130    0.02168   -0.13771
 27 Pd   -0.07486   -0.00564   -0.03047
 28 Pd   -0.03704    0.04344    0.02988
 29 Pd    0.05342    0.09351   -0.00791
 30 Pd   -0.03243    0.04741   -0.01416
 31 Pd    0.02584   -0.05693    0.01333
 32 Au   -0.02688    0.01658    0.05027
 33 Au    0.01532   -0.01513    0.04383
 34 Pd   -0.04615    0.01016   -0.00929
 35 Pd    0.01128   -0.02625   -0.01918
 36 Au    0.06372    0.03826    0.06576
 37 Au   -0.02970    0.06121   -0.07825
 38 Au   -0.09059   -0.01811   -0.04843

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.337300   -0.001980   10.172657    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118953    2.202657   10.139750    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569533    4.030941   10.895521    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784669    1.862116   10.906449    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254653    3.664280   11.644956    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465252    1.485579   11.636354    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961418    3.309831   12.526033    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.155435    1.107122   12.551583    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710449    2.908400   13.331545    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908583    0.732000   13.366036    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374176    2.584307   14.156772    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610851    0.375678   14.137274    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064159    2.191415   14.995045    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.257962    0.010666   14.985958    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783106    1.831812   15.785128    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583351    4.017969   15.791872    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506222    1.476817   16.601314    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306885    3.629584   16.594821    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.228541    1.114881   17.467646    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998422    3.280690   17.503330    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874789    0.744559   18.255676    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666578    2.926572   18.228078    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.533050    0.441040   19.170686    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.400733    2.562134   19.034927    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871198    4.391806   10.123927    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671390    6.587633   10.078289    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.383490    6.225062   10.781234    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.029487    5.822337   11.660337    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769488    5.490597   12.529377    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.485132    5.112130   13.323260    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174873    4.761258   14.129394    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.643810    6.608054   14.968499    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.868494    4.391105   14.978538    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.381340    6.224393   15.779368    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102655    5.853565   16.602636    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784323    5.494352   17.487190    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.422612    5.126957   18.362832    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.187529    4.720868   19.078872    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.982155    6.956909   19.040384    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 05:47:28  -112.790840  -2.38
iter:   2 05:48:16  -112.882661  -3.01  -2.61
iter:   3 05:49:04  -112.908682c -3.32  -2.53
iter:   4 05:49:51  -112.660229c -3.75  -2.49
iter:   5 05:50:58  -112.645528c -4.45  -2.97
iter:   6 05:51:45  -112.642523c -4.54  -3.18
iter:   7 05:52:34  -112.641101c -4.74  -3.31
iter:   8 05:53:21  -112.640720c -5.15  -3.45
iter:   9 05:54:07  -112.640828c -5.29  -3.58
iter:  10 05:54:54  -112.641066c -5.49  -3.73
iter:  11 05:55:41  -112.640630c -5.68  -3.53
iter:  12 05:56:27  -112.640286c -6.06  -3.86
iter:  13 05:57:13  -112.640173c -6.17  -3.98
iter:  14 05:57:59  -112.640010c -6.28  -4.10c
iter:  15 05:58:45  -112.639968c -6.56  -4.25c
iter:  16 05:59:32  -112.639884c -6.82  -4.32c
iter:  17 06:00:18  -112.640058c -7.01  -4.28c
iter:  18 06:01:04  -112.639979c -7.20  -4.32c
iter:  19 06:01:51  -112.640034c -7.40c -4.50c

Converged after 19 iterations.

Dipole moment: (1.826948, 0.801364, -0.201716) |e|*Ang

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

Kinetic:       -197.882756
Potential:      +29.937289
External:        +0.000000
XC:             +59.157099
Entropy (-ST):   -2.181769
Local:           -2.760781
--------------------------
Free energy:   -113.730918
Extrapolated:  -112.640034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43163    1.38047
  0   291     -0.41021    1.28539
  0   292     -0.39845    1.23052
  0   293     -0.36339    1.05938

  1   290     -0.41314    1.29879
  1   291     -0.38954    1.18794
  1   292     -0.37046    1.09450
  1   293     -0.35039    0.99444


Fermi level: -0.35150

No gap

Forces in eV/Ang:
  0 Pd    0.04619   -0.00245    0.00161
  1 Pd    0.00735   -0.01658    0.04298
  2 Pd   -0.00443    0.01842   -0.02036
  3 Pd    0.01739    0.00665    0.00658
  4 Pd   -0.01936   -0.01919   -0.05683
  5 Pd    0.01034   -0.00546   -0.04181
  6 Pd   -0.00597    0.00177    0.05984
  7 Au   -0.00444    0.01241    0.05700
  8 Pd    0.00417    0.05208    0.01194
  9 Pd   -0.00940   -0.01627   -0.02096
 10 Pd   -0.03292    0.00557   -0.01352
 11 Pd   -0.01133   -0.01057   -0.03800
 12 Pd    0.01223    0.00076    0.05147
 13 Pd   -0.00955   -0.00894    0.01763
 14 Pd    0.02295   -0.02340   -0.00651
 15 Pd    0.02425    0.00449    0.01180
 16 Pd   -0.01050   -0.01498   -0.02158
 17 Pd   -0.01645    0.00181   -0.01467
 18 Pd   -0.00077    0.00603   -0.04301
 19 Pd    0.00708    0.01027   -0.01262
 20 Pd    0.02503   -0.02392    0.01220
 21 Pd    0.05187   -0.01084   -0.00806
 22 Au   -0.00366   -0.01766    0.02913
 23 Pd   -0.03043   -0.01174   -0.03315
 24 Pd    0.01107   -0.00440    0.03051
 25 Pd    0.01343    0.01802    0.04858
 26 Au    0.01368   -0.01042   -0.08068
 27 Pd   -0.02668   -0.00731    0.00136
 28 Pd   -0.03573   -0.00754    0.02732
 29 Pd    0.01534    0.04067   -0.03395
 30 Pd   -0.02308    0.00981   -0.00893
 31 Pd    0.01831   -0.01941    0.00895
 32 Au    0.00590   -0.01271    0.06265
 33 Au    0.00610    0.01833    0.00638
 34 Pd   -0.00755    0.01053   -0.01377
 35 Pd    0.00202   -0.00596   -0.01637
 36 Au    0.02392    0.00098    0.03037
 37 Au   -0.03238    0.03937   -0.02332
 38 Au   -0.05789   -0.00647   -0.00704

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.355418   -0.003335   10.189415    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.127933    2.200201   10.158090    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566800    4.035770   10.891070    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786655    1.865824   10.911090    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245860    3.660403   11.623338    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464247    1.486616   11.616351    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957905    3.310866   12.541203    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151059    1.110563   12.570535    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712729    2.913783   13.332088    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909951    0.727291   13.362982    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368408    2.589110   14.149536    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611493    0.372663   14.122217    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065800    2.192226   15.004220    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252965    0.008734   14.988100    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786069    1.826214   15.780815    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588418    4.021163   15.794169    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505770    1.471494   16.597748    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307363    3.631972   16.589129    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.236209    1.116829   17.464573    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004232    3.282627   17.510652    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878962    0.738450   18.257319    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672376    2.923757   18.220730    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.523537    0.442771   19.187910    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.397803    2.559094   19.020874    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874076    4.391023   10.136450    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676924    6.589911   10.089983    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.384477    6.224257   10.749334    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.015845    5.816311   11.653621    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762401    5.491006   12.535752    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489488    5.119708   13.311772    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170378    4.763373   14.121468    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.644079    6.603762   14.968716    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869105    4.388026   14.989418    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.383331    6.225542   15.785504    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101125    5.855225   16.599849    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787274    5.492381   17.489496    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.423763    5.130314   18.381843    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.181707    4.725437   19.069806    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.970050    6.954194   19.031213    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 06:02:59  -112.791268  -2.50
iter:   2 06:03:44  -114.141341  -2.82  -2.65
iter:   3 06:04:30  -112.715191  -3.16  -2.14
iter:   4 06:05:16  -112.662466  -3.96  -2.83
iter:   5 06:06:02  -112.661095c -4.49  -3.21
iter:   6 06:06:48  -112.657527c -4.62  -3.24
iter:   7 06:07:35  -112.657245c -4.80  -3.41
iter:   8 06:08:24  -112.656632c -5.27  -3.55
iter:   9 06:09:11  -112.657039c -5.31  -3.68
iter:  10 06:09:58  -112.656420c -5.70  -3.80
iter:  11 06:10:46  -112.656388c -5.84  -3.75
iter:  12 06:11:32  -112.656299c -6.20  -4.02c
iter:  13 06:12:21  -112.656174c -6.38  -4.13c
iter:  14 06:13:02  -112.656151c -6.46  -4.24c
iter:  15 06:13:43  -112.656084c -6.74  -4.32c
iter:  16 06:14:24  -112.656178c -7.13  -4.36c
iter:  17 06:15:05  -112.656130c -7.30  -4.36c
iter:  18 06:15:46  -112.656189c -7.39  -4.43c
iter:  19 06:16:27  -112.656213c -7.51c -4.50c

Converged after 19 iterations.

Dipole moment: (1.992724, 0.928021, -0.213984) |e|*Ang

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

Kinetic:       -197.848464
Potential:      +29.893470
External:        +0.000000
XC:             +59.143335
Entropy (-ST):   -2.173118
Local:           -2.757995
--------------------------
Free energy:   -113.742772
Extrapolated:  -112.656213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43675    1.37820
  0   291     -0.41630    1.28737
  0   292     -0.40353    1.22778
  0   293     -0.36927    1.06046

  1   290     -0.41866    1.29816
  1   291     -0.39544    1.18909
  1   292     -0.37399    1.08394
  1   293     -0.35416    0.98502


Fermi level: -0.35716

No gap

Forces in eV/Ang:
  0 Pd    0.01379    0.00174   -0.04220
  1 Pd   -0.01802   -0.01645    0.00126
  2 Pd    0.00596    0.00356   -0.00973
  3 Pd    0.02054    0.00570   -0.00079
  4 Pd    0.00901   -0.00818    0.00025
  5 Pd    0.01787   -0.01226    0.01098
  6 Pd    0.00400   -0.00295    0.02458
  7 Au   -0.01048    0.00142   -0.00810
  8 Pd   -0.00274    0.03453    0.01027
  9 Pd    0.00212    0.01279    0.00280
 10 Pd   -0.02146    0.00122    0.01158
 11 Pd   -0.02667    0.01825   -0.00941
 12 Pd    0.00241   -0.00598    0.02861
 13 Pd   -0.00023   -0.01136    0.02061
 14 Pd    0.02435   -0.01241   -0.00174
 15 Pd    0.02508   -0.00250   -0.00050
 16 Pd   -0.00888    0.00599   -0.03069
 17 Pd   -0.02363   -0.01772   -0.00616
 18 Pd   -0.02858   -0.00733   -0.01554
 19 Pd   -0.01100   -0.01015   -0.01020
 20 Pd    0.00105    0.01103    0.00199
 21 Pd    0.03950   -0.00829    0.01141
 22 Au    0.01738    0.00943   -0.00726
 23 Pd   -0.01775   -0.00839    0.00357
 24 Pd   -0.00796   -0.00453   -0.00086
 25 Pd   -0.01625    0.01592    0.01805
 26 Au    0.04114   -0.01591   -0.02308
 27 Pd    0.01649    0.00941    0.00901
 28 Pd   -0.02289   -0.01247    0.03236
 29 Pd    0.00625    0.02426   -0.00126
 30 Pd   -0.01871   -0.00623    0.02801
 31 Pd    0.02998   -0.00914    0.00334
 32 Au    0.00380   -0.00067    0.03124
 33 Au   -0.00010    0.00831   -0.04144
 34 Pd   -0.00402    0.00471   -0.02029
 35 Pd    0.00791    0.01149   -0.00208
 36 Au   -0.01904   -0.01840   -0.01583
 37 Au   -0.02147   -0.00294    0.01257
 38 Au   -0.01062    0.01770    0.01495

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.014    18.014   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     82.765    82.765   1.4% ||
Hamiltonian:                                13.661     0.106   0.0% |
 Atomic:                                     2.461     1.696   0.0% |
  XC Correction:                             0.764     0.764   0.0% |
 Calculate atomic Hamiltonians:              6.863     6.863   0.1% |
 Communicate:                                0.060     0.060   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.037     0.037   0.0% |
 XC 3D grid:                                 4.135     4.135   0.1% |
LCAO initialization:                        63.803     0.656   0.0% |
 LCAO eigensolver:                           6.460     0.002   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.271     0.271   0.0% |
  Potential matrix:                          6.098     6.098   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                              54.616    54.616   0.9% |
 Set positions (LCAO WFS):                   2.072     0.413   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.172     1.172   0.0% |
  ST tci:                                    0.392     0.392   0.0% |
  mktci:                                     0.093     0.093   0.0% |
PWDescriptor:                                0.709     0.709   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                5812.746   527.526   8.8% |---|
 Davidson:                                4520.729   881.701  14.6% |-----|
  Apply H:                                 473.005   463.254   7.7% |--|
   HMM T:                                    9.751     9.751   0.2% |
  Subspace diag:                           797.173     0.036   0.0% |
   calc_h_matrix:                          595.727   110.001   1.8% ||
    Apply H:                               485.725   475.233   7.9% |--|
     HMM T:                                 10.492    10.492   0.2% |
   diagonalize:                             20.480    20.480   0.3% |
   rotate_psi:                             180.930   180.930   3.0% ||
  calc. matrices:                         1655.289   673.044  11.2% |---|
   Apply H:                                982.245   962.026  16.0% |-----|
    HMM T:                                  20.220    20.220   0.3% |
  diagonalize:                             400.650   400.650   6.6% |--|
  rotate_psi:                              312.911   312.911   5.2% |-|
 Density:                                  459.203     0.007   0.0% |
  Atomic density matrices:                   1.613     1.613   0.0% |
  Mix:                                     189.654   189.654   3.1% ||
  Multipole moments:                         0.091     0.091   0.0% |
  Pseudo density:                          267.838   267.830   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              289.411     1.744   0.0% |
  Atomic:                                   59.718    42.392   0.7% |
   XC Correction:                           17.326    17.326   0.3% |
  Calculate atomic Hamiltonians:           144.908   144.908   2.4% ||
  Communicate:                               2.170     2.170   0.0% |
  Poisson:                                   1.022     1.022   0.0% |
  XC 3D grid:                               79.849    79.849   1.3% ||
 Orthonormalize:                            15.876     0.003   0.0% |
  calc_s_matrix:                             2.153     2.153   0.0% |
  inverse-cholesky:                          0.355     0.355   0.0% |
  projections:                               9.402     9.402   0.2% |
  rotate_psi_s:                              3.963     3.963   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.610    34.610   0.6% |
-------------------------------------------------------------------
Total:                                              6026.339 100.0%

Memory usage: 927.11 MiB
Date: Mon Mar 27 06:16:41 2023
