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

User:   lacmarco@node246.cluster
Date:   Wed Mar 22 23:50:18 2023
Arch:   x86_64
Pid:    52964
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: -10760468.648328

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): 41564, 41666
  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*54*135 grid
  Fine grid: 84*108*270 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*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.56 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Au          
                PPd            APd                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                PPd    Au       Au                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:54:07  -176.966184
iter:   2 23:55:29  -167.716087  -1.30  -1.20
iter:   3 23:56:50  -179.796752  -1.46  -1.26
iter:   4 23:58:10  -157.897331  -1.45  -1.22
iter:   5 23:59:31  -147.582594  -0.69  -1.33
iter:   6 00:00:52  -142.557337  -1.65  -1.67
iter:   7 00:02:12  -140.176513  -2.19  -1.79
iter:   8 00:03:32  -139.659955  -1.90  -1.83
iter:   9 00:04:53  -137.841265  -2.44  -1.91
iter:  10 00:06:13  -137.332020  -2.58  -2.00
iter:  11 00:07:34  -137.106419  -2.79  -2.08
iter:  12 00:08:54  -136.974795  -3.22  -2.18
iter:  13 00:10:14  -137.081883c -3.19  -2.25
iter:  14 00:11:31  -137.163464c -3.18  -2.31
iter:  15 00:12:40  -136.880984c -3.32  -2.35
iter:  16 00:13:49  -136.783247  -3.61  -2.44
iter:  17 00:14:57  -136.707655c -3.52  -2.65
iter:  18 00:16:08  -136.694068c -3.87  -2.82
iter:  19 00:17:38  -136.701009c -4.28  -3.00
iter:  20 00:19:09  -136.694754c -4.54  -3.02
iter:  21 00:20:40  -136.689202c -4.91  -3.04
iter:  22 00:22:11  -136.687776c -4.70  -3.19
iter:  23 00:23:36  -136.685665c -5.06  -3.25
iter:  24 00:25:06  -136.685422c -5.41  -3.34
iter:  25 00:26:36  -136.685754c -5.79  -3.38
iter:  26 00:28:06  -136.685773c -5.82  -3.42
iter:  27 00:29:36  -136.685376c -5.71  -3.38
iter:  28 00:31:06  -136.685053c -5.94  -3.51
iter:  29 00:32:34  -136.684880c -5.95  -3.57
iter:  30 00:33:55  -136.684965c -6.23  -3.66
iter:  31 00:35:13  -136.685630c -6.19  -3.72
iter:  32 00:36:32  -136.685078c -6.22  -3.75
iter:  33 00:37:50  -136.685085c -6.47  -3.68
iter:  34 00:39:07  -136.685027c -6.68  -3.91
iter:  35 00:40:25  -136.684875c -6.73  -3.95
iter:  36 00:41:45  -136.684757c -6.63  -4.04c
iter:  37 00:43:03  -136.684795c -6.79  -4.13c
iter:  38 00:44:21  -136.684531c -6.99  -4.25c
iter:  39 00:45:40  -136.684666c -7.16  -4.06c
iter:  40 00:46:58  -136.684614c -7.64c -4.34c

Converged after 40 iterations.

Dipole moment: (-156.119318, 1.147322, 0.009686) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -223.276377
Potential:      +26.297382
External:        +0.000000
XC:             +64.774632
Entropy (-ST):   -2.494888
Local:           -3.232807
--------------------------
Free energy:   -137.932058
Extrapolated:  -136.684614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40760    1.56727
  0   355     -0.37977    1.46553
  0   356     -0.36320    1.39820
  0   357     -0.34367    1.31296

  1   354     -0.32523    1.22759
  1   355     -0.31129    1.16057
  1   356     -0.30263    1.11809
  1   357     -0.28517    1.03135


Fermi level: -0.27890

No gap

Forces in eV/Ang:
  0 Pd   -0.04774   -0.03323    0.12932
  1 Pd   -0.02030    0.02071    0.07974
  2 Pd    0.18740   -0.04293    0.14815
  3 Pd    0.24376   -0.12841    0.00828
  4 Pd   -0.29480    0.18300   -0.33191
  5 Pd   -0.29999    0.22458   -0.35390
  6 Au   -0.02399    0.10497    0.12196
  7 Au   -0.23966    0.51114   -0.26577
  8 Pd    0.21948   -0.09569    0.10831
  9 Pd    0.41607    0.15950    0.24345
 10 Pd   -0.17064    0.26336    0.16054
 11 Pd   -0.24175    0.40137    0.08232
 12 Pd    0.11890    0.14960    0.25667
 13 Au   -0.00419    0.32740    0.51596
 14 Pd   -0.03560    0.05092    0.01451
 15 Pd   -0.00540   -0.11096    0.01707
 16 Pd   -0.04905    0.05219    0.17950
 17 Pd   -0.01575   -0.16426   -0.09446
 18 Pd    0.00103    0.11373    0.31350
 19 Pd    0.14979   -0.13038    0.19662
 20 Pd    0.11835    0.08530   -0.11681
 21 Pd    0.01927   -0.00143   -0.16701
 22 Pd   -0.05810    0.05987   -0.47680
 23 Pd   -0.09471   -0.04100   -0.41824
 24 Au    0.07954    0.08755   -0.26678
 25 Pd    0.04416   -0.05401    0.26994
 26 Au    0.33707   -0.10494   -0.74670
 27 Pd   -0.08308   -0.25110   -0.13858
 28 Pd    0.01245    0.13284   -0.39825
 29 Pd   -0.08056   -0.02120   -0.42607
 30 Au   -0.43261   -0.11785   -0.62678
 31 Pd    0.06087    0.00671   -0.17988
 32 Au    0.21108   -0.50422    0.15923
 33 Pd    0.09554   -0.44802   -0.04476
 34 Au   -0.01851    0.00755    0.08129
 35 Pd   -0.16547   -0.18291    0.23278
 36 Au   -0.04050   -0.31931    0.26490
 37 Pd    0.01991   -0.24627    0.13270
 38 Pd    0.00416   -0.25769    0.08744
 39 Pd    0.13348    0.26268    0.15252
 40 Pd    0.22188   -0.12214   -0.03357
 41 Pd    0.00556    0.12034    0.35018
 42 Pd    0.05929   -0.06732    0.37697
 43 Pd   -0.09966    0.01210    0.47409
 44 Pd   -0.23726   -0.10785   -0.09338
 45 Au   -0.17124    0.29985    0.35708
 46 Au    0.04003   -0.18466    0.07159
 47 Pd    0.13370    0.09925   -0.37767

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.276112   -0.003323   10.012932    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074042    2.200716   10.007974    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606846    4.026557   10.834201    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817296    1.819363   10.820214    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251406    3.682708   11.605583    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455701    1.488222   11.603384    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971266    3.308465   12.470356    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.154513    1.150437   12.431583    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712462    2.921958   13.288378    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.936934    0.748832   13.301891    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366229    2.591422   14.112987    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.563931    0.406578   14.105166    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087962    2.213605   14.941987    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280467    0.032740   14.967915    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789361    1.837296   15.737158    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587566    4.019753   15.737413    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480795    1.470983   16.573043    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279311    3.647982   16.545647    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178582    1.110695   17.405830    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988644    3.284930   17.394142    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907163    0.741412   18.182185    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692440    2.931384   18.177165    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582297    0.372427   18.965573    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373822    2.560986   18.971429    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.879212    4.406045    9.973322    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670860    6.590534   10.026994    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.212186    8.417645   10.744716    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374984    6.204384   10.805528    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.872503    8.074983   11.598948    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068016    5.860933   11.596166    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.520776    7.683473   12.395482    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.774938    5.497284   12.440172    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.301994    7.278395   13.293470    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495254    5.085369   13.273070    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.971814    6.963131   14.105063    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.161932    4.745440   14.120211    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.662394    6.564004   14.942810    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873249    4.372663   14.929590    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383709    6.203725   15.744450    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.191827    8.454407   15.750959    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.098260    5.850839   16.551736    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871815    8.073732   16.590111    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.774780    5.489881   17.412177    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.554071    7.696468   17.421888    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.461974    5.119387   18.184528    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.263762    7.358801   18.229574    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.182482    4.745265   19.020412    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.987035    6.972301   18.975486    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:48:55  -154.016632  -1.19
iter:   2 00:50:15  -216.783947  -0.84  -1.65
iter:   3 00:51:34  -144.449307  -1.48  -1.30
iter:   4 00:52:54  -138.738828  -2.00  -1.92
iter:   5 00:54:11  -137.753830  -2.69  -2.22
iter:   6 00:55:20  -137.208577  -2.50  -2.34
iter:   7 00:56:29  -137.173984  -3.40  -2.54
iter:   8 00:57:37  -137.273943c -3.64  -2.59
iter:   9 00:58:46  -137.101038c -3.55  -2.50
iter:  10 01:00:14  -137.084715c -4.04  -2.80
iter:  11 01:01:44  -137.078993c -4.37  -2.93
iter:  12 01:03:14  -137.074730c -4.40  -3.05
iter:  13 01:04:43  -137.075298c -4.63  -3.16
iter:  14 01:06:13  -137.078496c -4.87  -3.28
iter:  15 01:07:43  -137.080242c -5.12  -3.33
iter:  16 01:09:14  -137.074409c -5.08  -3.18
iter:  17 01:10:44  -137.074062c -5.12  -3.59
iter:  18 01:12:16  -137.073264c -5.65  -3.67
iter:  19 01:13:47  -137.073386c -5.88  -3.79
iter:  20 01:15:18  -137.073328c -6.03  -3.83
iter:  21 01:16:52  -137.074119c -5.83  -3.89
iter:  22 01:18:21  -137.072980c -5.92  -3.51
iter:  23 01:19:41  -137.072924c -6.61  -4.06c
iter:  24 01:21:06  -137.072804c -6.74  -4.15c
iter:  25 01:22:30  -137.072857c -7.04  -4.25c
iter:  26 01:23:55  -137.072841c -7.12  -4.34c
iter:  27 01:25:18  -137.072869c -6.81  -4.41c
iter:  28 01:26:42  -137.073127c -7.22  -4.54c
iter:  29 01:28:05  -137.072917c -7.44c -4.33c

Converged after 29 iterations.

Dipole moment: (-160.912277, 0.840638, 0.015393) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -232.070094
Potential:      +33.403232
External:        +0.000000
XC:             +66.080301
Entropy (-ST):   -2.492495
Local:           -3.240110
--------------------------
Free energy:   -138.319165
Extrapolated:  -137.072917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41491    1.55783
  0   355     -0.38618    1.45105
  0   356     -0.36697    1.37131
  0   357     -0.34526    1.27420

  1   354     -0.33158    1.20984
  1   355     -0.32392    1.17295
  1   356     -0.31132    1.11128
  1   357     -0.29207    1.01547


Fermi level: -0.28898

No gap

Forces in eV/Ang:
  0 Pd    0.05659   -0.01585    0.01038
  1 Pd    0.07644    0.04982    0.03140
  2 Pd   -0.02607   -0.02972   -0.00306
  3 Pd    0.01464    0.04848   -0.00063
  4 Pd   -0.06325    0.13010   -0.24248
  5 Pd   -0.10366    0.09126   -0.20066
  6 Au    0.04773    0.12331   -0.02349
  7 Au   -0.05134   -0.17104    0.13488
  8 Pd   -0.00743    0.07127    0.01817
  9 Pd   -0.10064   -0.00573   -0.07806
 10 Pd    0.00370   -0.03344    0.03740
 11 Pd    0.13625   -0.03510    0.06379
 12 Pd    0.02235   -0.00005    0.06785
 13 Au   -0.03153   -0.07942   -0.13278
 14 Pd    0.02856    0.05586    0.06620
 15 Pd   -0.03868   -0.08121    0.04596
 16 Pd   -0.03988    0.00881   -0.01070
 17 Pd    0.05741   -0.04540    0.04457
 18 Pd    0.04802    0.08480    0.30811
 19 Pd    0.06923   -0.04749    0.20129
 20 Pd    0.01201    0.08326    0.00132
 21 Pd   -0.03146    0.02073   -0.06449
 22 Pd   -0.02854    0.07961   -0.14620
 23 Pd   -0.07217    0.00167   -0.20530
 24 Au    0.07934   -0.04837   -0.12563
 25 Pd   -0.01846   -0.14313   -0.11256
 26 Au    0.02550   -0.03822   -0.20718
 27 Pd    0.02588   -0.02792   -0.07081
 28 Pd   -0.12989    0.04063   -0.20469
 29 Pd   -0.01159   -0.02616   -0.25882
 30 Au    0.10192    0.15626    0.36019
 31 Pd   -0.09454   -0.07599    0.02351
 32 Au   -0.19644    0.19354   -0.12121
 33 Pd   -0.05815   -0.01093    0.00873
 34 Au    0.16190   -0.04966   -0.03431
 35 Pd    0.04050   -0.15824    0.06258
 36 Au    0.05806    0.08806    0.00356
 37 Pd    0.04385   -0.06569    0.05398
 38 Pd    0.00942    0.00844    0.16619
 39 Pd   -0.00223    0.03309    0.08858
 40 Pd    0.02545   -0.05398    0.06753
 41 Pd    0.06343   -0.01140   -0.05925
 42 Pd    0.02072   -0.06928    0.26320
 43 Pd   -0.01516   -0.04807    0.28081
 44 Pd   -0.03624   -0.02153   -0.03705
 45 Au   -0.05267    0.01909    0.17481
 46 Au   -0.02294   -0.02574   -0.08345
 47 Pd    0.00509    0.02920   -0.20419

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281247   -0.005879   10.017184    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082038    2.206741   10.013369    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.608446    4.022229   10.837414    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.824765    1.821664   10.820342    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.237319    3.701533   11.570716    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.437005    1.503734   11.572631    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.975988    3.324666   12.470673    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.143070    1.143711   12.440179    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716899    2.927573   13.292991    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.935741    0.752020   13.299066    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362549    2.594025   14.120987    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573255    0.412305   14.114219    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.093293    2.217186   14.955669    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.276867    0.031775   14.965551    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791676    1.844716   15.744853    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583145    4.008081   15.742923    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.475193    1.473212   16.576159    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285304    3.639005   16.548328    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183935    1.122833   17.447537    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999918    3.276535   17.421194    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911333    0.752696   18.179530    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689411    2.933650   18.166004    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577737    0.382697   18.937917    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363543    2.560189   18.938618    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.889924    4.402776    9.952985    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669870    6.573355   10.020975    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.223097    8.410888   10.703823    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375864    6.195265   10.794348    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858387    8.082677   11.566685    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064799    5.857522   11.557229    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.521715    7.697988   12.420426    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765906    5.489012   12.438468    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.285256    7.287783   13.283837    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491091    5.073415   13.272966    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.989336    6.957801   14.103204    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.162459    4.723495   14.132737    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.667866    6.566121   14.949556    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878593    4.359469   14.938761    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384854    6.198483   15.764989    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.194779    8.464377   15.764445    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.106405    5.841921   16.558426    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878987    8.075353   16.591932    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778501    5.480579   17.450422    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.550000    7.691424   17.464417    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.452265    5.114412   18.178178    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.253812    7.368109   18.257534    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.180896    4.737981   19.012868    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.990805    6.977920   18.943772    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:30:06  -145.630798  -1.71
iter:   2 01:31:30  -190.086502  -1.11  -1.79
iter:   3 01:32:52  -141.741360  -1.72  -1.41
iter:   4 01:34:14  -137.863490  -2.28  -2.06
iter:   5 01:35:36  -137.409990  -3.01  -2.47
iter:   6 01:36:58  -137.286563  -3.38  -2.61
iter:   7 01:38:22  -137.294604c -3.37  -2.70
iter:   8 01:39:42  -137.202853c -4.32  -2.64
iter:   9 01:41:03  -137.187316c -3.98  -2.92
iter:  10 01:42:24  -137.185269c -4.46  -3.10
iter:  11 01:43:45  -137.181688c -4.96  -3.18
iter:  12 01:45:06  -137.179935c -5.00  -3.31
iter:  13 01:46:26  -137.191846c -5.13  -3.38
iter:  14 01:47:46  -137.179347c -4.97  -3.18
iter:  15 01:49:06  -137.178991c -5.65  -3.50
iter:  16 01:50:27  -137.178628c -5.75  -3.62
iter:  17 01:51:47  -137.178669c -5.74  -3.82
iter:  18 01:53:07  -137.178575c -6.15  -3.91
iter:  19 01:54:27  -137.178922c -6.25  -4.09c
iter:  20 01:55:47  -137.178418c -6.68  -4.07c
iter:  21 01:57:06  -137.178633c -6.60  -4.08c
iter:  22 01:58:26  -137.178583c -6.85  -4.27c
iter:  23 01:59:46  -137.178548c -7.17  -4.39c
iter:  24 02:00:54  -137.178559c -7.31  -4.46c
iter:  25 02:02:02  -137.178618c -7.43c -4.53c

Converged after 25 iterations.

Dipole moment: (-159.690972, 1.587391, 0.017111) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -236.879757
Potential:      +37.342410
External:        +0.000000
XC:             +66.869317
Entropy (-ST):   -2.479573
Local:           -3.270802
--------------------------
Free energy:   -138.418404
Extrapolated:  -137.178618

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42039    1.55201
  0   355     -0.39163    1.44420
  0   356     -0.37107    1.35806
  0   357     -0.34798    1.25354

  1   354     -0.33809    1.20674
  1   355     -0.32911    1.16337
  1   356     -0.31350    1.08657
  1   357     -0.30148    1.02671


Fermi level: -0.29614

No gap

Forces in eV/Ang:
  0 Pd    0.03047   -0.04028    0.05690
  1 Pd    0.05493    0.01681    0.09103
  2 Pd   -0.09104    0.03570   -0.05956
  3 Pd   -0.09926    0.07201   -0.01360
  4 Pd    0.08186   -0.05115   -0.07698
  5 Pd    0.05356   -0.02817   -0.06580
  6 Au   -0.07840   -0.02546   -0.05200
  7 Au    0.04290    0.05773    0.01726
  8 Pd   -0.05699   -0.00205    0.00398
  9 Pd   -0.09854   -0.05001   -0.07049
 10 Pd    0.05439   -0.07051   -0.05722
 11 Pd    0.02076   -0.03762   -0.03933
 12 Pd   -0.00427   -0.09126    0.02767
 13 Au    0.05632   -0.04437    0.15487
 14 Pd    0.01224   -0.03858   -0.01756
 15 Pd    0.00006    0.04101    0.01019
 16 Pd    0.06925   -0.06613   -0.12608
 17 Pd    0.05075    0.00242    0.01599
 18 Pd    0.01103   -0.04059    0.10130
 19 Pd    0.00609    0.01880    0.12812
 20 Pd   -0.02054   -0.00052    0.05066
 21 Pd   -0.02593    0.02173    0.04597
 22 Pd   -0.03322    0.06994    0.03297
 23 Pd   -0.06681    0.03382   -0.01746
 24 Au    0.05574   -0.06984   -0.08114
 25 Pd    0.04020   -0.03430    0.04026
 26 Au   -0.06853    0.01126   -0.08687
 27 Pd   -0.03991    0.09639   -0.02239
 28 Pd    0.02357   -0.03976   -0.05520
 29 Pd   -0.02378    0.02185   -0.08170
 30 Au   -0.08012    0.00444    0.05220
 31 Pd   -0.01102    0.06225   -0.00199
 32 Au    0.08032    0.00318   -0.03895
 33 Pd   -0.00740    0.11500    0.04065
 34 Au   -0.08708   -0.02316   -0.10025
 35 Pd    0.01886    0.08923   -0.06538
 36 Au    0.05505   -0.01254    0.10861
 37 Pd    0.04071    0.05670    0.07834
 38 Pd    0.04678    0.06895    0.06057
 39 Pd   -0.03606   -0.07965    0.01307
 40 Pd   -0.01415   -0.00580   -0.01989
 41 Pd    0.03909   -0.05677   -0.18704
 42 Pd    0.00949   -0.01712    0.07432
 43 Pd    0.03395   -0.00699    0.08967
 44 Pd    0.04456    0.00486    0.02607
 45 Au    0.00560   -0.02472    0.10124
 46 Au   -0.04286    0.02533   -0.06346
 47 Pd   -0.05407    0.03224   -0.06035

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286105   -0.011344   10.025413    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090649    2.210591   10.025621    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599372    4.024751   10.832247    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816800    1.830026   10.818879    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241070    3.702304   11.549936    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.436108    1.506223   11.554310    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.968518    3.327227   12.465359    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.143453    1.150049   12.443805    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712670    2.928729   13.295281    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.925807    0.747966   13.291144    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366902    2.587863   14.117620    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577593    0.411346   14.112905    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.094915    2.208562   14.964012    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.282087    0.027694   14.984227    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793645    1.842861   15.745320    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581755    4.008661   15.745851    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481081    1.466638   16.563572    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292838    3.635870   16.550613    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186849    1.122454   17.473122    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004675    3.275555   17.444807    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910756    0.756468   18.183985    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685614    2.936802   18.167093    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572352    0.394010   18.931247    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.352450    2.563604   18.924872    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.899845    4.394204    9.936500    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674264    6.563936   10.024657    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.220021    8.409663   10.678496    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371323    6.202365   10.787823    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856702    8.081082   11.548924    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060811    5.858846   11.534296    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.511343    7.702564   12.431730    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762080    5.493489   12.437039    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.289903    7.289173   13.277040    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489319    5.080995   13.277353    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.984891    6.953558   14.091617    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.164132    4.726052   14.130128    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.675629    6.564168   14.964905    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.884924    4.360840   14.950954    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390506    6.203668   15.778543    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.192128    8.459474   15.770688    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.108173    5.838034   16.558136    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885651    8.069900   16.572703    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780951    5.475500   17.472123    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.552192    7.689111   17.489546    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.453383    5.113009   18.178794    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.250706    7.369339   18.278999    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.175716    4.737881   19.003627    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.986377    6.983680   18.925677    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:03:42  -138.531834  -2.24
iter:   2 02:04:50  -145.091042  -2.04  -2.19
iter:   3 02:06:15  -138.025778  -2.44  -1.86
iter:   4 02:07:45  -137.277343  -3.18  -2.36
iter:   5 02:09:15  -137.246735  -3.72  -2.91
iter:   6 02:10:45  -137.233072c -4.23  -2.99
iter:   7 02:12:16  -137.229879c -4.70  -3.20
iter:   8 02:13:47  -137.228094c -4.75  -3.28
iter:   9 02:15:19  -137.227362c -5.19  -3.40
iter:  10 02:16:50  -137.226951c -5.39  -3.50
iter:  11 02:18:22  -137.226304c -5.35  -3.69
iter:  12 02:19:53  -137.227073c -5.99  -3.80
iter:  13 02:21:24  -137.226337c -6.10  -3.83
iter:  14 02:22:55  -137.226057c -6.35  -3.74
iter:  15 02:24:28  -137.225979c -6.01  -3.94
iter:  16 02:25:57  -137.226077c -6.38  -4.23c
iter:  17 02:27:15  -137.226024c -7.03  -4.36c
iter:  18 02:28:39  -137.226132c -7.08  -4.41c
iter:  19 02:30:01  -137.225931c -7.07  -4.46c
iter:  20 02:31:24  -137.226061c -7.33  -4.31c
iter:  21 02:32:46  -137.226051c -7.71c -4.63c

Converged after 21 iterations.

Dipole moment: (-158.134550, 2.045062, 0.017709) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -239.859335
Potential:      +39.788928
External:        +0.000000
XC:             +67.331225
Entropy (-ST):   -2.471497
Local:           -3.251121
--------------------------
Free energy:   -138.461799
Extrapolated:  -137.226051

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42794    1.55053
  0   355     -0.39846    1.43961
  0   356     -0.37779    1.35257
  0   357     -0.35429    1.24577

  1   354     -0.34547    1.20386
  1   355     -0.33593    1.15778
  1   356     -0.32027    1.08063
  1   357     -0.30876    1.02324


Fermi level: -0.30411

No gap

Forces in eV/Ang:
  0 Pd   -0.00135   -0.01854    0.04384
  1 Pd    0.01474   -0.00626   -0.00112
  2 Pd   -0.01416    0.02162   -0.00410
  3 Pd   -0.04731    0.00553    0.00623
  4 Pd   -0.00445   -0.00933   -0.01836
  5 Pd    0.03525   -0.02175   -0.01740
  6 Au   -0.01250    0.04117    0.04751
  7 Au   -0.00161   -0.01969    0.03139
  8 Pd   -0.03311   -0.01216   -0.01642
  9 Pd   -0.02594   -0.03675   -0.04614
 10 Pd    0.02547    0.00406   -0.07003
 11 Pd   -0.03591   -0.03200   -0.09123
 12 Pd    0.02330   -0.01725    0.02927
 13 Au    0.06950   -0.05446    0.07772
 14 Pd   -0.01039   -0.05430   -0.01773
 15 Pd    0.05997    0.00639    0.00369
 16 Pd    0.02462   -0.01846   -0.05714
 17 Pd    0.02629   -0.00465   -0.05604
 18 Pd    0.01163   -0.03889    0.05473
 19 Pd   -0.01003    0.01270    0.05295
 20 Pd   -0.00542   -0.03266    0.02248
 21 Pd    0.00208   -0.00273    0.03848
 22 Pd   -0.04034    0.03388    0.01415
 23 Pd   -0.05781    0.02112    0.03641
 24 Au    0.01438   -0.02240   -0.04287
 25 Pd    0.03243    0.01177    0.02603
 26 Au   -0.02834    0.01498   -0.03024
 27 Pd   -0.03847    0.04975    0.01882
 28 Pd    0.00127   -0.00185   -0.02593
 29 Pd    0.00268    0.00422   -0.06450
 30 Au   -0.01597    0.01036    0.02199
 31 Pd   -0.02391    0.01688    0.01250
 32 Au    0.01465    0.00745   -0.03351
 33 Pd    0.02341    0.04913    0.00127
 34 Au   -0.02377   -0.00754   -0.07280
 35 Pd    0.00153    0.04129   -0.05819
 36 Au    0.00314   -0.01197    0.06561
 37 Pd   -0.01868    0.02844    0.02530
 38 Pd    0.05549    0.03459    0.01768
 39 Pd    0.01113   -0.07537    0.02360
 40 Pd    0.00022    0.00660   -0.05177
 41 Pd    0.01021   -0.02576   -0.09267
 42 Pd   -0.00029    0.01872    0.03229
 43 Pd    0.00346    0.00413    0.06070
 44 Pd    0.03010    0.01297    0.04249
 45 Au    0.01571   -0.01253    0.07273
 46 Au   -0.03142    0.03226    0.00032
 47 Pd   -0.03021    0.04578   -0.01124

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288845   -0.017420   10.037553    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098371    2.212387   10.031845    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593832    4.028577   10.830323    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807320    1.834686   10.819377    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238437    3.705180   11.530333    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.437411    1.507116   11.536683    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.964110    3.338854   12.471617    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.140536    1.149090   12.451882    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706550    2.928041   13.294577    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917812    0.740915   13.279826    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372017    2.587050   14.106097    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574590    0.407444   14.098645    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.100927    2.202995   14.975851    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.295514    0.017116   15.006109    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793074    1.834330   15.744037    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590590    4.007432   15.748858    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486574    1.461249   16.549444    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301701    3.631601   16.542269    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191151    1.118275   17.502336    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007531    3.275369   17.469703    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910670    0.754880   18.188949    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683807    2.938112   18.171581    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562104    0.406789   18.924316    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.335570    2.568430   18.917880    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.908814    4.386272    9.917536    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681592    6.558438   10.030064    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.216754    8.410147   10.652837    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.362788    6.211555   10.785777    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853416    8.081915   11.529669    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058775    5.859404   11.504832    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.503480    7.708924   12.443917    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754679    5.496642   12.437859    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.291490    7.291833   13.266825    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491973    5.089290   13.279305    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.982390    6.949422   14.074013    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.164851    4.729453   14.122022    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.680450    6.561022   14.984581    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.885492    4.363143   14.962566    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.402673    6.210202   15.791593    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.193802    8.446999   15.780404    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.111062    5.835486   16.550373    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891662    8.063753   16.549770    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782806    5.474574   17.495283    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.552683    7.687865   17.520104    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.456583    5.113422   18.184894    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.249743    7.370208   18.306916    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.167895    4.741537   18.998432    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.980354    6.995320   18.908964    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:34:44  -138.217814  -2.17
iter:   2 02:36:06  -137.839237  -2.38  -2.25
iter:   3 02:37:27  -137.343462  -3.19  -2.44
iter:   4 02:38:49  -137.310209  -3.78  -2.73
iter:   5 02:40:10  -137.262566c -4.20  -2.78
iter:   6 02:41:28  -137.255416c -4.22  -3.08
iter:   7 02:42:36  -137.252786c -4.52  -3.24
iter:   8 02:43:47  -137.252738c -4.95  -3.37
iter:   9 02:44:56  -137.251486c -5.07  -3.44
iter:  10 02:46:06  -137.255520c -5.06  -3.52
iter:  11 02:47:31  -137.251636c -5.46  -3.46
iter:  12 02:49:03  -137.251318c -5.77  -3.65
iter:  13 02:50:35  -137.251301c -6.00  -3.89
iter:  14 02:52:05  -137.251352c -6.05  -4.02c
iter:  15 02:53:35  -137.251171c -6.38  -4.18c
iter:  16 02:55:05  -137.251409c -6.46  -4.26c
iter:  17 02:56:36  -137.251085c -6.64  -4.26c
iter:  18 02:58:08  -137.251240c -7.01  -4.22c
iter:  19 02:59:39  -137.251199c -7.12  -4.38c
iter:  20 03:01:11  -137.251191c -7.29  -4.56c
iter:  21 03:02:42  -137.251171c -7.54c -4.67c

Converged after 21 iterations.

Dipole moment: (-157.187053, 2.735193, 0.016621) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -242.842900
Potential:      +42.224230
External:        +0.000000
XC:             +67.856284
Entropy (-ST):   -2.464996
Local:           -3.256286
--------------------------
Free energy:   -138.483669
Extrapolated:  -137.251171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43595    1.54756
  0   355     -0.40626    1.43529
  0   356     -0.38467    1.34385
  0   357     -0.36214    1.24098

  1   354     -0.35370    1.20083
  1   355     -0.34365    1.15215
  1   356     -0.32900    1.07993
  1   357     -0.31584    1.01429


Fermi level: -0.31298

No gap

Forces in eV/Ang:
  0 Pd   -0.02492    0.01664    0.00533
  1 Pd   -0.02707   -0.00660   -0.00068
  2 Pd    0.00766   -0.00277    0.03135
  3 Pd    0.00150   -0.00969    0.01648
  4 Pd   -0.00589   -0.01220    0.03046
  5 Pd    0.00347   -0.00390    0.01886
  6 Au   -0.01259   -0.01115    0.01982
  7 Au    0.02249    0.01471    0.01231
  8 Pd    0.00508    0.00383   -0.00262
  9 Pd   -0.01067    0.00189   -0.00591
 10 Pd   -0.00365   -0.00892   -0.04496
 11 Pd   -0.00422   -0.00223   -0.06013
 12 Pd    0.01697   -0.00857    0.00608
 13 Au    0.00325   -0.00024    0.00752
 14 Pd   -0.00062   -0.01717   -0.00712
 15 Pd    0.03703   -0.00861   -0.00630
 16 Pd   -0.00076    0.00001   -0.01607
 17 Pd    0.00329   -0.01076   -0.02345
 18 Pd   -0.01196   -0.00834   -0.00942
 19 Pd   -0.01665    0.00935   -0.01492
 20 Pd   -0.00247   -0.01884   -0.01183
 21 Pd    0.00095   -0.00192   -0.00927
 22 Pd   -0.02879   -0.00947   -0.01055
 23 Pd   -0.00754    0.01102    0.02937
 24 Au   -0.01047    0.01181    0.01440
 25 Pd   -0.00684    0.03853    0.01704
 26 Au    0.00337    0.00440    0.02008
 27 Pd   -0.00085   -0.00084    0.03279
 28 Pd    0.00528    0.00241   -0.00698
 29 Pd    0.00469    0.00058   -0.03309
 30 Au   -0.00826   -0.02755    0.01872
 31 Pd    0.02475    0.00292    0.00234
 32 Au    0.00244   -0.00407   -0.01082
 33 Pd   -0.00847    0.00837    0.00059
 34 Au    0.00013    0.00003   -0.04006
 35 Pd   -0.01798    0.02293   -0.04201
 36 Au    0.00957   -0.02191   -0.00190
 37 Pd    0.00456   -0.00260    0.01774
 38 Pd    0.02006   -0.01623   -0.00915
 39 Pd    0.04185   -0.03863    0.00104
 40 Pd    0.01255    0.00109   -0.02052
 41 Pd   -0.00172    0.01231    0.01372
 42 Pd   -0.00265    0.02107   -0.02176
 43 Pd   -0.01140    0.01446    0.00542
 44 Pd    0.00944    0.01649    0.02210
 45 Au   -0.00277   -0.00643    0.03045
 46 Au   -0.01219    0.01793    0.01006
 47 Pd    0.00156    0.02653    0.01920

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286610   -0.016265   10.039276    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096419    2.211972   10.032690    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593684    4.028688   10.833247    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806220    1.834475   10.821145    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.237988    3.704005   11.531486    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.438069    1.506705   11.536866    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.962146    3.338595   12.473904    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.142981    1.150302   12.454316    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706258    2.928589   13.294242    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915183    0.740270   13.277724    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372346    2.585494   14.100052    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574391    0.406469   14.090912    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.103202    2.201143   14.977553    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.297082    0.015769   15.008786    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793096    1.831722   15.743209    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595223    4.006477   15.748530    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487170    1.460529   16.545930    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303090    3.630100   16.539290    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190318    1.116979   17.504461    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006026    3.276429   17.470864    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910266    0.752831   18.188325    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683581    2.938145   18.171069    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558003    0.407178   18.922724    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.333062    2.570177   18.920259    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.908730    4.386498    9.917171    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681526    6.561805   10.032162    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.216449    8.410688   10.652622    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.361957    6.212667   10.789021    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853583    8.082076   11.526969    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059037    5.859567   11.498292    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.502025    7.706790   12.448154    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756550    5.497330   12.438301    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.291750    7.292237   13.264370    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491049    5.091555   13.279745    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.982148    6.948902   14.067736    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.163191    4.732393   14.116536    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.682253    6.558665   14.986244    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.886302    4.363280   14.965790    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.406015    6.209383   15.792157    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.198262    8.441413   15.781419    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.112531    5.835333   16.547609    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892236    8.064288   16.548382    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782714    5.476616   17.495357    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.551650    7.689214   17.523764    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.458101    5.115284   18.187858    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.249368    7.369352   18.313004    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.165710    4.743923   18.998639    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.979766    6.999258   18.909282    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:04:55  -137.324051  -3.45
iter:   2 03:06:27  -138.687939  -3.11  -2.78
iter:   3 03:07:59  -137.264282  -3.50  -2.20
iter:   4 03:09:31  -137.255224  -4.45  -3.22
iter:   5 03:10:55  -137.254809c -5.19  -3.58
iter:   6 03:12:13  -137.254324c -5.45  -3.58
iter:   7 03:13:36  -137.254280c -5.65  -3.85
iter:   8 03:14:59  -137.254314c -6.19  -3.97
iter:   9 03:16:22  -137.254287c -6.20  -4.12c
iter:  10 03:17:45  -137.254053c -6.59  -4.24c
iter:  11 03:19:08  -137.254391c -6.92  -4.39c
iter:  12 03:20:32  -137.254143c -7.07  -4.21c
iter:  13 03:21:55  -137.254155c -7.12  -4.54c
iter:  14 03:23:18  -137.254126c -7.35  -4.73c
iter:  15 03:24:40  -137.254126c -7.75c -4.79c

Converged after 15 iterations.

Dipole moment: (-157.447819, 2.723439, 0.015192) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -243.221319
Potential:      +42.547522
External:        +0.000000
XC:             +67.907251
Entropy (-ST):   -2.465426
Local:           -3.254868
--------------------------
Free energy:   -138.486839
Extrapolated:  -137.254126

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43755    1.54853
  0   355     -0.40787    1.43647
  0   356     -0.38571    1.34265
  0   357     -0.36373    1.24227

  1   354     -0.35497    1.20064
  1   355     -0.34513    1.15297
  1   356     -0.33098    1.08326
  1   357     -0.31698    1.01343


Fermi level: -0.31429

No gap

Forces in eV/Ang:
  0 Pd   -0.01964    0.01265    0.01230
  1 Pd   -0.01988   -0.00031   -0.00614
  2 Pd    0.00427   -0.00039    0.01200
  3 Pd    0.00287   -0.00111    0.00552
  4 Pd   -0.00961   -0.00052    0.01769
  5 Pd    0.00277   -0.00460    0.00744
  6 Au    0.01199    0.01133    0.00945
  7 Au   -0.00011   -0.01296   -0.00042
  8 Pd   -0.00137    0.00348    0.01151
  9 Pd    0.00942    0.00264    0.00779
 10 Pd   -0.00442    0.00199   -0.01025
 11 Pd   -0.00935    0.00144   -0.01413
 12 Pd    0.00634    0.00054    0.00935
 13 Au    0.00410    0.00228   -0.00325
 14 Pd    0.00854   -0.00105   -0.01044
 15 Pd    0.01927   -0.01364   -0.00204
 16 Pd   -0.00490    0.00822   -0.00192
 17 Pd   -0.00125   -0.00917   -0.01327
 18 Pd   -0.00776   -0.00560   -0.00841
 19 Pd   -0.00833    0.00034   -0.01209
 20 Pd   -0.01674    0.00177   -0.01070
 21 Pd   -0.00091    0.00594   -0.01529
 22 Pd   -0.00918   -0.00029   -0.00113
 23 Pd   -0.00333   -0.00127    0.00670
 24 Au   -0.00629    0.00971    0.01740
 25 Pd   -0.00734    0.02354    0.00472
 26 Au   -0.00033    0.00411    0.01054
 27 Pd   -0.00239   -0.00598    0.01228
 28 Pd    0.00068    0.00212   -0.01175
 29 Pd    0.00764   -0.00484   -0.02659
 30 Au    0.01366   -0.00141   -0.00069
 31 Pd    0.00180   -0.01733    0.00031
 32 Au   -0.00237    0.00228    0.00144
 33 Pd   -0.00042   -0.01115    0.00753
 34 Au    0.01726   -0.00144   -0.01366
 35 Pd   -0.00885   -0.00221   -0.01247
 36 Au   -0.00583   -0.00671    0.00227
 37 Pd    0.00624   -0.01118   -0.00152
 38 Pd    0.01150   -0.01237    0.00169
 39 Pd    0.01453   -0.02035   -0.00185
 40 Pd    0.00747    0.00173   -0.00446
 41 Pd    0.00602    0.00231   -0.00807
 42 Pd    0.00325    0.00925   -0.01197
 43 Pd    0.00006    0.00720    0.00273
 44 Pd   -0.00916    0.01087    0.00620
 45 Au   -0.01168    0.00845    0.01117
 46 Au    0.00029    0.00824    0.00166
 47 Pd    0.00377    0.00724    0.01606

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    30.299    30.299   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    137.920   137.920   1.1% |
Hamiltonian:                                20.923     0.120   0.0% |
 Atomic:                                     3.621     1.901   0.0% |
  XC Correction:                             1.721     1.721   0.0% |
 Calculate atomic Hamiltonians:             10.836    10.836   0.1% |
 Communicate:                                0.057     0.057   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.069     0.069   0.0% |
 XC 3D grid:                                 6.217     6.217   0.0% |
LCAO initialization:                       134.476     0.513   0.0% |
 LCAO eigensolver:                           9.143     0.002   0.0% |
  Calculate projections:                     0.064     0.064   0.0% |
  DenseAtomicCorrection:                     0.058     0.058   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.578     0.578   0.0% |
  Potential matrix:                          8.375     8.375   0.1% |
  Sum over cells:                            0.055     0.055   0.0% |
 LCAO to grid:                             122.815   122.815   1.0% |
 Set positions (LCAO WFS):                   2.006     0.457   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.080     1.080   0.0% |
  ST tci:                                    0.374     0.374   0.0% |
  mktci:                                     0.092     0.092   0.0% |
PWDescriptor:                                0.741     0.741   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                               12505.320   301.788   2.3% ||
 Davidson:                               10747.250  2086.000  16.2% |-----|
  Apply H:                                1025.206  1008.028   7.8% |--|
   HMM T:                                   17.177    17.177   0.1% |
  Subspace diag:                          1792.376     0.046   0.0% |
   calc_h_matrix:                         1293.538   291.930   2.3% ||
    Apply H:                              1001.608   984.082   7.6% |--|
     HMM T:                                 17.526    17.526   0.1% |
   diagonalize:                             43.215    43.215   0.3% |
   rotate_psi:                             455.577   455.577   3.5% ||
  calc. matrices:                         3888.356  1851.931  14.4% |-----|
   Apply H:                               2036.425  2002.236  15.5% |-----|
    HMM T:                                  34.189    34.189   0.3% |
  diagonalize:                            1056.734  1056.734   8.2% |--|
  rotate_psi:                              898.578   898.578   7.0% |--|
 Density:                                  890.848     0.011   0.0% |
  Atomic density matrices:                   3.028     3.028   0.0% |
  Mix:                                     344.012   344.012   2.7% ||
  Multipole moments:                         0.181     0.181   0.0% |
  Pseudo density:                          543.617   543.607   4.2% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              530.286     2.784   0.0% |
  Atomic:                                   94.846    53.832   0.4% |
   XC Correction:                           41.014    41.014   0.3% |
  Calculate atomic Hamiltonians:           280.946   280.946   2.2% ||
  Communicate:                               1.357     1.357   0.0% |
  Poisson:                                   1.360     1.360   0.0% |
  XC 3D grid:                              148.992   148.992   1.2% |
 Orthonormalize:                            35.149     0.003   0.0% |
  calc_s_matrix:                             5.792     5.792   0.0% |
  inverse-cholesky:                          0.711     0.711   0.0% |
  projections:                              19.657    19.657   0.2% |
  rotate_psi_s:                              8.986     8.986   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      56.434    56.434   0.4% |
-------------------------------------------------------------------
Total:                                             12886.157 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 03:25:04 2023
