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

User:   lacmarco@node025.cluster
Date:   Thu Mar 23 18:25:14 2023
Arch:   x86_64
Pid:    73262
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 ...

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

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

Reference energy: -10381091.531122

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: 223.50 MiB
  Calculator: 693.77 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: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 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: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     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 Au     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 Pd     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 Au     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 Au     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 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     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 Pd    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 Pd     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 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    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 Au     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 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 18:29:05  -179.110581
iter:   2 18:30:31  -167.558263  -1.30  -1.20
iter:   3 18:31:44  -177.899031  -1.43  -1.26
iter:   4 18:32:53  -163.482054  -1.31  -1.23
iter:   5 18:33:57  -152.067735  -0.69  -1.32
iter:   6 18:35:00  -145.071968  -1.66  -1.66
iter:   7 18:36:06  -140.814543  -2.01  -1.77
iter:   8 18:37:14  -138.976416  -2.05  -1.83
iter:   9 18:38:23  -139.025423  -2.26  -1.96
iter:  10 18:39:32  -138.789020c -2.64  -2.05
iter:  11 18:40:42  -138.304574  -3.19  -2.10
iter:  12 18:42:04  -138.124619  -3.35  -2.17
iter:  13 18:43:18  -137.904839  -2.82  -2.24
iter:  14 18:44:32  -137.885486c -3.11  -2.43
iter:  15 18:45:47  -137.845170c -3.74  -2.53
iter:  16 18:47:01  -137.821504c -3.63  -2.65
iter:  17 18:48:15  -137.779495c -3.80  -2.69
iter:  18 18:49:30  -137.765893c -4.06  -2.90
iter:  19 18:50:44  -137.763459c -4.73  -3.06
iter:  20 18:51:58  -137.760094c -4.63  -3.10
iter:  21 18:53:09  -137.765360c -4.77  -3.26
iter:  22 18:54:15  -137.760208c -5.35  -3.24
iter:  23 18:55:29  -137.761312c -5.65  -3.35
iter:  24 18:56:44  -137.760560c -5.56  -3.44
iter:  25 18:57:48  -137.761320c -5.48  -3.58
iter:  26 18:58:51  -137.760689c -5.95  -3.70
iter:  27 18:59:54  -137.760818c -6.16  -3.83
iter:  28 19:00:57  -137.760337c -5.96  -3.91
iter:  29 19:01:58  -137.760557c -6.33  -3.62
iter:  30 19:03:00  -137.760231c -6.77  -4.05c
iter:  31 19:04:00  -137.760209c -6.74  -4.14c
iter:  32 19:05:00  -137.760021c -6.88  -4.24c
iter:  33 19:06:03  -137.760074c -7.07  -4.31c
iter:  34 19:07:04  -137.759940c -7.22  -4.47c
iter:  35 19:08:06  -137.760413c -7.24  -4.43c
iter:  36 19:09:08  -137.760086c -7.47c -4.34c

Converged after 36 iterations.

Dipole moment: (-157.438993, -0.137304, 0.077301) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -229.757359
Potential:      +26.302160
External:        +0.000000
XC:             +70.451883
Entropy (-ST):   -2.637132
Local:           -3.438205
--------------------------
Free energy:   -139.078653
Extrapolated:  -137.760086

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44125    1.51950
  0   358     -0.42526    1.45875
  0   359     -0.40685    1.38306
  0   360     -0.36109    1.17310

  1   357     -0.37316    1.23097
  1   358     -0.36479    1.19100
  1   359     -0.35516    1.14418
  1   360     -0.32417    0.99026


Fermi level: -0.32612

No gap

Forces in eV/Ang:
  0 Au    0.11831   -0.12088   -0.36839
  1 Pd    0.12631    0.04166    0.22454
  2 Pd    0.14794   -0.02639    0.11766
  3 Pd   -0.06944   -0.10741    0.09971
  4 Pd   -0.03358    0.35219   -0.52114
  5 Au   -0.50598    0.14327   -0.76952
  6 Pd    0.09736    0.00575   -0.03596
  7 Au    0.40598    0.01056    0.00889
  8 Pd   -0.27388   -0.01459   -0.03697
  9 Pd    0.23416   -0.01630   -0.05047
 10 Au   -0.06619   -0.07544    0.26630
 11 Pd   -0.16875   -0.23051    0.23879
 12 Pd    0.22412    0.01376    0.14963
 13 Pd   -0.13392   -0.20044    0.11888
 14 Pd   -0.06652    0.03209   -0.02045
 15 Au   -0.21598    0.15664    0.12716
 16 Pd   -0.02524   -0.36828    0.11763
 17 Pd    0.30032    0.03449    0.29470
 18 Pd    0.05029   -0.03405    0.27669
 19 Pd    0.06677    0.00297    0.25646
 20 Pd    0.10494    0.04152   -0.00879
 21 Pd   -0.20061   -0.05714   -0.02402
 22 Pd   -0.12448   -0.04622   -0.43484
 23 Au   -0.01386   -0.01195    0.04706
 24 Au   -0.09905   -0.09673   -0.06724
 25 Au    0.00236   -0.02385   -0.12244
 26 Pd    0.25285   -0.08950    0.10612
 27 Pd    0.16692   -0.17292    0.13658
 28 Pd   -0.30242    0.04381   -0.10307
 29 Pd   -0.13942    0.17113   -0.24527
 30 Pd   -0.11773   -0.24994    0.26807
 31 Pd   -0.05463    0.05291    0.22568
 32 Pd    0.03164   -0.10315   -0.08786
 33 Pd   -0.09766    0.21347   -0.20232
 34 Pd    0.23191    0.04181   -0.01408
 35 Au    0.18247    0.19006    0.03089
 36 Pd   -0.06236    0.16394   -0.09869
 37 Pd   -0.01297    0.01055   -0.04279
 38 Pd   -0.14725    0.14286    0.09052
 39 Au   -0.02937    0.05158    0.03432
 40 Pd    0.14275   -0.13105    0.26609
 41 Pd    0.20236   -0.05114    0.13152
 42 Pd   -0.08220    0.06788    0.31920
 43 Pd   -0.01061   -0.04353    0.23247
 44 Pd    0.01289    0.20729   -0.02414
 45 Pd   -0.02646   -0.11252   -0.01443
 46 Pd    0.02235    0.13585   -0.43592
 47 Pd   -0.04609    0.05843   -0.45103

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.292717   -0.012088    9.963161    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088703    2.202811   10.022454    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602901    4.028210   10.831152    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785977    1.821463   10.829357    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277528    3.699627   11.586659    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.435101    1.480090   11.561821    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.983401    3.298542   12.454564    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.219077    1.100378   12.459049    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.663126    2.930067   13.273850    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918744    0.731251   13.272500    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.376674    2.557542   14.123563    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571232    0.343390   14.120812    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.098484    2.200021   14.931282    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267494   -0.020044   14.928207    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786269    1.835414   15.733661    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.566508    4.046513   15.748422    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483176    1.428935   16.566856    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310918    3.667858   16.584563    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183508    1.095918   17.402149    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980342    3.298264   17.400125    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905821    0.737034   18.192987    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670453    2.925813   18.191464    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575658    0.361819   18.969769    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.381906    2.563891   19.017959    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861353    4.387617    9.993276    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666680    6.593550    9.987756    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.203764    8.419189   10.829999    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.399985    6.212203   10.833045    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.841016    8.066079   11.628466    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062130    5.880166   11.614247    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.552264    7.670264   12.484967    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763388    5.501903   12.480728    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284050    7.318502   13.268761    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.475934    5.151519   13.257314    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.996856    6.966557   14.095526    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.196726    4.782737   14.100022    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660209    6.612329   14.906450    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869961    4.398345   14.912041    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.368568    6.243780   15.744758    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.175542    8.433297   15.739139    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090347    5.849949   16.581702    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891494    8.056584   16.568245    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.760632    5.503401   17.406400    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.562977    7.690904   17.397727    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486989    5.150901   18.191452    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278240    7.317565   18.192423    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.180714    4.777316   18.969660    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.969056    6.968219   18.968150    ( 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 19:10:49  -150.838736  -1.43
iter:   2 19:11:51  -210.283016  -0.93  -1.70
iter:   3 19:12:54  -144.963179  -1.61  -1.34
iter:   4 19:13:56  -139.123221  -2.08  -1.93
iter:   5 19:14:59  -138.451686  -2.81  -2.32
iter:   6 19:16:02  -138.236640  -2.93  -2.45
iter:   7 19:17:05  -138.386245c -3.38  -2.52
iter:   8 19:18:07  -138.068132c -3.56  -2.43
iter:   9 19:19:09  -138.046246c -3.93  -2.80
iter:  10 19:20:11  -138.042034c -4.07  -2.91
iter:  11 19:21:13  -138.035588c -4.54  -3.01
iter:  12 19:22:15  -138.034410c -4.79  -3.11
iter:  13 19:23:17  -138.032100c -4.54  -3.22
iter:  14 19:24:20  -138.032736c -5.07  -3.29
iter:  15 19:25:22  -138.031469c -5.45  -3.48
iter:  16 19:26:22  -138.031605c -5.19  -3.48
iter:  17 19:27:16  -138.031025c -5.40  -3.75
iter:  18 19:28:10  -138.031781c -5.94  -3.83
iter:  19 19:29:04  -138.030758c -6.17  -3.81
iter:  20 19:29:58  -138.031342c -6.22  -3.99
iter:  21 19:31:07  -138.030564c -6.27  -3.98
iter:  22 19:32:18  -138.030809c -6.83  -4.25c
iter:  23 19:33:30  -138.030630c -6.96  -4.31c
iter:  24 19:34:42  -138.030802c -7.12  -4.39c
iter:  25 19:35:54  -138.030660c -7.17  -4.42c
iter:  26 19:37:04  -138.030902c -7.42c -4.49c

Converged after 26 iterations.

Dipole moment: (-155.162707, 1.290667, 0.075174) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -237.346894
Potential:      +32.808651
External:        +0.000000
XC:             +71.267547
Entropy (-ST):   -2.636300
Local:           -3.442055
--------------------------
Free energy:   -139.349052
Extrapolated:  -138.030902

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44201    1.50536
  0   358     -0.42892    1.45502
  0   359     -0.41030    1.37817
  0   360     -0.36164    1.15339

  1   357     -0.37394    1.21282
  1   358     -0.37086    1.19804
  1   359     -0.35658    1.12860
  1   360     -0.32780    0.98539


Fermi level: -0.33072

No gap

Forces in eV/Ang:
  0 Au    0.13032   -0.11077   -0.00031
  1 Pd    0.06107   -0.02792    0.10774
  2 Pd   -0.05797    0.10330    0.02146
  3 Pd   -0.14592   -0.00345   -0.04665
  4 Pd    0.01547    0.00772   -0.14653
  5 Au    0.10903   -0.09128   -0.23915
  6 Pd   -0.03621    0.11995    0.01522
  7 Au   -0.21813    0.03676    0.00986
  8 Pd    0.02910   -0.01941    0.05365
  9 Pd    0.10395   -0.05566    0.08925
 10 Au   -0.02004   -0.02264   -0.10043
 11 Pd   -0.00447    0.04457   -0.04052
 12 Pd    0.02126    0.02338    0.08021
 13 Pd    0.00181   -0.00810    0.03396
 14 Pd    0.02117    0.01061    0.01722
 15 Au    0.00838    0.04136    0.04284
 16 Pd    0.03898   -0.02570    0.04161
 17 Pd    0.04020   -0.04025    0.01363
 18 Pd    0.04272   -0.04768    0.18410
 19 Pd    0.10117   -0.03873    0.17818
 20 Pd    0.00346    0.01727   -0.02230
 21 Pd   -0.04748    0.00865   -0.00271
 22 Pd   -0.07439   -0.01207   -0.17738
 23 Au   -0.08853    0.02962    0.00406
 24 Au    0.02015   -0.00928    0.02137
 25 Au    0.01469   -0.04622    0.04279
 26 Pd    0.05063   -0.05098   -0.02728
 27 Pd    0.01218    0.04053   -0.02778
 28 Pd   -0.03109   -0.05503   -0.09824
 29 Pd    0.01961    0.03787   -0.16760
 30 Pd   -0.07818    0.17599   -0.08639
 31 Pd   -0.10149    0.01775   -0.04873
 32 Pd    0.05317    0.01189    0.04510
 33 Pd    0.02199   -0.08404    0.06544
 34 Pd    0.01608    0.01795    0.06634
 35 Au   -0.04022   -0.00558   -0.00346
 36 Pd   -0.03881   -0.01845    0.11874
 37 Pd   -0.00680    0.04526    0.08604
 38 Pd   -0.03092   -0.01194   -0.00004
 39 Au    0.03986   -0.06561   -0.00688
 40 Pd    0.09511    0.00725   -0.07969
 41 Pd    0.00781   -0.09187   -0.04849
 42 Pd    0.02282    0.00337    0.20508
 43 Pd    0.03727   -0.07421    0.19668
 44 Pd   -0.03872    0.04736    0.01551
 45 Pd   -0.02453    0.00741   -0.00959
 46 Pd   -0.00436    0.08186   -0.14352
 47 Pd   -0.04328    0.07428   -0.19876

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.309964   -0.027148    9.955890    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098177    2.200432   10.039203    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599167    4.039522   10.835920    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.767902    1.818958   10.825974    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278641    3.707428   11.559643    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.437651    1.472450   11.519320    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.981166    3.312392   12.455601    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.202071    1.104795   12.460353    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.661080    2.927557   13.279267    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.935247    0.724557   13.281730    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373079    2.553468   14.117292    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.567406    0.343967   14.120861    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.105321    2.202969   14.943407    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265071   -0.024908   14.934432    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787387    1.837259   15.735231    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.563227    4.054327   15.755825    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487145    1.418759   16.573931    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321419    3.663926   16.591912    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189388    1.089789   17.428666    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993240    3.293888   17.425567    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908278    0.739828   18.190260    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.661075    2.925681   18.190682    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564694    0.359529   18.940915    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.371495    2.567049   19.019348    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861715    4.384654    9.994402    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.668409    6.587788    9.990252    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.214528    8.411593   10.828959    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.404658    6.213448   10.832546    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.831517    8.060638   11.615191    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061637    5.887865   11.590236    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540999    7.685509   12.480338    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750693    5.504976   12.479580    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290760    7.317838   13.272200    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.476535    5.146087   13.260835    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.003253    6.969433   14.102846    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.195703    4.785831   14.100233    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654539    6.613436   14.918110    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868927    4.403736   14.921054    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.362135    6.245218   15.746531    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.179530    8.426797   15.739025    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.104043    5.848205   16.577802    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896363    8.045058   16.565275    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.761630    5.505119   17.436155    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.567037    7.681551   17.424816    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482808    5.160396   18.192754    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274911    7.316204   18.191041    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.180654    4.789359   18.944663    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.963195    6.977873   18.936530    ( 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 19:38:34  -140.474089  -2.05
iter:   2 19:39:36  -157.300702  -1.68  -2.06
iter:   3 19:40:38  -139.318456  -2.20  -1.67
iter:   4 19:41:40  -138.201721  -2.79  -2.30
iter:   5 19:42:42  -138.137654  -3.58  -2.77
iter:   6 19:43:44  -138.123788c -3.72  -2.89
iter:   7 19:44:47  -138.114547c -4.63  -3.01
iter:   8 19:45:48  -138.108598c -4.35  -3.09
iter:   9 19:46:50  -138.113949c -4.94  -3.20
iter:  10 19:47:52  -138.105079c -5.08  -3.18
iter:  11 19:48:54  -138.104362c -5.44  -3.41
iter:  12 19:49:56  -138.103524c -5.08  -3.49
iter:  13 19:50:58  -138.103404c -5.46  -3.66
iter:  14 19:51:59  -138.103553c -5.96  -3.67
iter:  15 19:53:01  -138.103373c -5.92  -3.81
iter:  16 19:54:03  -138.104405c -5.81  -3.98
iter:  17 19:55:05  -138.103132c -6.39  -3.87
iter:  18 19:56:06  -138.103411c -6.53  -4.17c
iter:  19 19:57:09  -138.103215c -6.98  -4.29c
iter:  20 19:58:11  -138.103205c -7.23  -4.42c
iter:  21 19:59:13  -138.103186c -7.04  -4.48c
iter:  22 20:00:14  -138.103283c -7.43c -4.70c

Converged after 22 iterations.

Dipole moment: (-154.245207, 1.950767, 0.073626) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -238.781879
Potential:      +33.926279
External:        +0.000000
XC:             +71.504398
Entropy (-ST):   -2.626932
Local:           -3.438616
--------------------------
Free energy:   -139.416750
Extrapolated:  -138.103283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44257    1.48552
  0   358     -0.43471    1.45491
  0   359     -0.41576    1.37663
  0   360     -0.36629    1.14768

  1   357     -0.37633    1.19638
  1   358     -0.37468    1.18843
  1   359     -0.36247    1.12898
  1   360     -0.33426    0.98861


Fermi level: -0.33653

No gap

Forces in eV/Ang:
  0 Au    0.12451   -0.08107   -0.00604
  1 Pd    0.00462   -0.04992    0.03431
  2 Pd   -0.05156    0.01091    0.03541
  3 Pd   -0.01783    0.00860    0.00822
  4 Pd   -0.00005   -0.02707   -0.04378
  5 Au    0.01493   -0.00441   -0.13623
  6 Pd   -0.05893    0.02421    0.08339
  7 Au   -0.04820    0.01422    0.04909
  8 Pd    0.06236   -0.01208   -0.01680
  9 Pd   -0.07379    0.01555    0.01123
 10 Au   -0.01636    0.00586   -0.06719
 11 Pd    0.06580    0.06527   -0.07574
 12 Pd   -0.02606   -0.00965    0.03260
 13 Pd    0.02041    0.02504    0.04532
 14 Pd    0.04749   -0.00271    0.02794
 15 Au    0.05338   -0.03757    0.02390
 16 Pd    0.06567    0.05141   -0.05703
 17 Pd   -0.02082   -0.06455   -0.07567
 18 Pd    0.02461   -0.02975    0.09772
 19 Pd    0.03328   -0.01575    0.10111
 20 Pd   -0.03647    0.00285   -0.02285
 21 Pd    0.02612    0.02878    0.02757
 22 Pd   -0.04661    0.00280   -0.02004
 23 Au   -0.07939    0.04876    0.00086
 24 Au    0.02233    0.00600   -0.01732
 25 Au    0.01392   -0.00854    0.02676
 26 Pd   -0.04008    0.01107    0.00033
 27 Pd   -0.01955    0.04777   -0.00468
 28 Pd    0.03801   -0.01408   -0.06412
 29 Pd    0.00849   -0.01415   -0.06818
 30 Pd   -0.03283    0.06366   -0.03585
 31 Pd   -0.02014    0.02600    0.00112
 32 Pd   -0.00356    0.04310    0.00192
 33 Pd   -0.01245   -0.01116    0.04077
 34 Pd   -0.02274   -0.02942   -0.01971
 35 Au   -0.04771   -0.03675   -0.04595
 36 Pd    0.01577   -0.02680    0.05337
 37 Pd    0.01078    0.01163    0.07655
 38 Pd    0.02296   -0.03751   -0.01022
 39 Au   -0.00667   -0.01241    0.01988
 40 Pd    0.01726   -0.02685   -0.15075
 41 Pd    0.01241   -0.01655   -0.12280
 42 Pd    0.04906   -0.03634    0.13995
 43 Pd    0.02782   -0.02096    0.11309
 44 Pd   -0.02049   -0.03143    0.04834
 45 Pd   -0.01053    0.03313   -0.01160
 46 Pd   -0.01558    0.04725   -0.01748
 47 Pd   -0.05111    0.06221   -0.02207

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.336417   -0.046308    9.948075    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103863    2.192543   10.053179    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591728    4.045106   10.844345    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.757654    1.818084   10.827063    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278670    3.710306   11.537027    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.435102    1.470543   11.474235    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972614    3.321285   12.468058    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.193073    1.108703   12.468288    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.666534    2.924642   13.278372    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.933067    0.724182   13.286306    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.368529    2.551957   14.107903    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573898    0.351334   14.112256    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.106534    2.202791   14.954538    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265694   -0.025264   14.944899    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794158    1.837911   15.739769    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.567530    4.053419   15.763625    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498175    1.418448   16.569393    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325659    3.653182   16.586696    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195850    1.082649   17.456392    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003823    3.289920   17.453166    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904936    0.741774   18.185716    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.659181    2.929289   18.194240    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552187    0.358564   18.922138    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.355547    2.575395   19.020532    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.864068    4.383341    9.991471    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.671167    6.584074    9.993805    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.215446    8.409378   10.829821    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.405384    6.219101   10.833207    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.830203    8.056983   11.599439    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061140    5.890582   11.568228    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.530517    7.697928   12.476276    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742288    5.510621   12.481877    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293109    7.322867   13.272783    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.473790    5.144798   13.265962    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.004885    6.966588   14.102490    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.190251    4.783652   14.093788    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654059    6.611702   14.929358    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870004    4.407622   14.935409    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.361482    6.241768   15.746696    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.179699    8.423082   15.742345    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.113392    5.842046   16.556802    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.902345    8.037670   16.547280    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768413    5.501098   17.471899    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572604    7.674406   17.454554    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478318    5.161614   18.200201    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271783    7.319373   18.188622    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178555    4.802495   18.927707    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.952823    6.991472   18.916227    ( 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 20:01:45  -138.977875  -2.21
iter:   2 20:02:48  -145.261308  -2.15  -2.29
iter:   3 20:03:50  -138.514906  -2.56  -1.88
iter:   4 20:04:52  -138.165072  -3.31  -2.52
iter:   5 20:05:55  -138.171673c -3.85  -3.02
iter:   6 20:06:56  -138.151584c -4.48  -2.97
iter:   7 20:07:58  -138.149818c -4.69  -3.22
iter:   8 20:08:59  -138.147362c -4.71  -3.31
iter:   9 20:10:02  -138.146442c -5.14  -3.49
iter:  10 20:11:03  -138.147844c -5.27  -3.61
iter:  11 20:12:05  -138.146264c -5.68  -3.72
iter:  12 20:13:08  -138.147389c -5.82  -3.67
iter:  13 20:14:11  -138.146373c -6.17  -3.90
iter:  14 20:15:13  -138.146571c -6.05  -3.91
iter:  15 20:16:15  -138.146501c -6.35  -4.14c
iter:  16 20:17:16  -138.146665c -6.69  -4.23c
iter:  17 20:18:18  -138.146198c -6.86  -4.21c
iter:  18 20:19:15  -138.146519c -6.89  -4.27c
iter:  19 20:20:09  -138.146300c -6.97  -4.39c
iter:  20 20:21:02  -138.146406c -7.60c -4.56c

Converged after 20 iterations.

Dipole moment: (-153.098859, 2.751579, 0.070054) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.289020
Potential:      +35.105945
External:        +0.000000
XC:             +71.774951
Entropy (-ST):   -2.614588
Local:           -3.430988
--------------------------
Free energy:   -139.453700
Extrapolated:  -138.146406

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44498    1.46892
  0   358     -0.44117    1.45393
  0   359     -0.42127    1.37149
  0   360     -0.37308    1.14809

  1   357     -0.38346    1.19841
  1   358     -0.37818    1.17293
  1   359     -0.36935    1.12980
  1   360     -0.34217    0.99467


Fermi level: -0.34324

No gap

Forces in eV/Ang:
  0 Au    0.05203   -0.01101    0.00908
  1 Pd   -0.01507   -0.02416   -0.00101
  2 Pd   -0.02395   -0.01346    0.02144
  3 Pd    0.02298    0.02108    0.03864
  4 Pd   -0.02573   -0.03383    0.02249
  5 Au    0.04382    0.00076   -0.06010
  6 Pd    0.00250   -0.01260    0.04062
  7 Au   -0.02916   -0.00191    0.02111
  8 Pd    0.00705    0.00685   -0.01983
  9 Pd   -0.05465    0.02777   -0.00716
 10 Au    0.00974    0.02018   -0.08408
 11 Pd    0.02680    0.01689   -0.09040
 12 Pd   -0.01953   -0.01139    0.04430
 13 Pd    0.01919    0.00686    0.04023
 14 Pd    0.02720   -0.01295    0.00268
 15 Au    0.02803   -0.03505    0.00430
 16 Pd    0.04319    0.02793   -0.03140
 17 Pd   -0.01151   -0.03834   -0.03793
 18 Pd   -0.02384    0.02403    0.03655
 19 Pd   -0.04041    0.01628    0.01873
 20 Pd   -0.01469    0.00233   -0.01094
 21 Pd    0.04552   -0.00163    0.04232
 22 Pd   -0.02318    0.01750    0.02391
 23 Au   -0.03108    0.03369   -0.01349
 24 Au   -0.00134   -0.01417    0.01177
 25 Au    0.01317    0.01058    0.00761
 26 Pd   -0.02280    0.02979    0.02268
 27 Pd   -0.02402   -0.01872    0.03331
 28 Pd    0.02162    0.02847   -0.00243
 29 Pd   -0.00032   -0.03487    0.00940
 30 Pd    0.02187    0.00967    0.00779
 31 Pd    0.01295   -0.00732    0.02329
 32 Pd   -0.03218    0.00962   -0.00511
 33 Pd   -0.01914    0.04062    0.00445
 34 Pd   -0.03181    0.00361   -0.09296
 35 Au   -0.04158   -0.02324   -0.07414
 36 Pd    0.04667   -0.01692    0.01736
 37 Pd    0.04295   -0.04127    0.03979
 38 Pd    0.03512   -0.03216    0.01058
 39 Au   -0.00471    0.01451    0.00378
 40 Pd   -0.02463   -0.03094   -0.04664
 41 Pd    0.02706    0.02600   -0.06970
 42 Pd    0.00973   -0.00752    0.04981
 43 Pd   -0.01021    0.02291    0.01723
 44 Pd    0.02758   -0.04371    0.04205
 45 Pd    0.00488   -0.00239   -0.00854
 46 Pd   -0.01877    0.01954    0.00534
 47 Pd   -0.04408    0.02491    0.01811

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.353082   -0.055198    9.945645    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104970    2.186972   10.059613    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586223    4.046496   10.850321    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.755149    1.820187   10.832218    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275270    3.708207   11.529267    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.440203    1.469094   11.446660    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970668    3.324073   12.476771    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.184584    1.110154   12.473341    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.668050    2.924433   13.276298    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.928201    0.726745   13.287928    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.368061    2.553562   14.093385    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578238    0.355182   14.098101    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.105648    2.201705   14.965626    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267869   -0.025542   14.954206    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799624    1.836648   15.741468    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.571536    4.049950   15.767554    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507420    1.419917   16.565369    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327348    3.644695   16.581923    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195203    1.083141   17.473062    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003113    3.290463   17.467134    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902689    0.743105   18.182635    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663086    2.929822   18.200756    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.543916    0.360280   18.915309    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.345624    2.582567   19.019268    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.864361    4.380416    9.992481    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.673945    6.583614    9.995950    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.214756    8.411511   10.833136    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.403303    6.217832   10.838078    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.830778    8.059160   11.592884    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060681    5.888010   11.559743    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.528900    7.704486   12.475984    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.739791    5.511575   12.485782    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290439    7.325130   13.272677    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.470449    5.149475   13.268106    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.002342    6.966960   14.090829    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.183311    4.780744   14.082105    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.659308    6.609392   14.936306    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875985    4.403809   14.945824    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.364838    6.236969   15.748634    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.179731    8.423150   15.743695    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.114811    5.835805   16.545062    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.908654    8.037421   16.533040    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771429    5.499494   17.492942    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573216    7.674175   17.469076    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.480341    5.157826   18.207973    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271092    7.319400   18.186606    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.175487    4.810618   18.919417    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.943179    6.999918   18.907732    ( 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 20:22:13  -138.340531  -2.63
iter:   2 20:23:01  -138.936513  -2.98  -2.62
iter:   3 20:23:49  -138.440013  -3.21  -2.34
iter:   4 20:24:43  -138.170465  -3.93  -2.51
iter:   5 20:25:45  -138.166965c -4.53  -3.28
iter:   6 20:26:56  -138.165587c -4.95  -3.33
iter:   7 20:28:11  -138.163711c -4.98  -3.44
iter:   8 20:29:26  -138.163135c -5.32  -3.61
iter:   9 20:30:43  -138.165058c -5.49  -3.71
iter:  10 20:31:59  -138.162687c -5.73  -3.72
iter:  11 20:33:10  -138.163175c -5.91  -3.64
iter:  12 20:34:21  -138.163518c -6.17  -3.99
iter:  13 20:35:32  -138.163320c -6.44  -4.03c
iter:  14 20:36:43  -138.163246c -6.57  -4.17c
iter:  15 20:37:54  -138.163384c -6.77  -4.32c
iter:  16 20:39:05  -138.162838c -6.83  -4.37c
iter:  17 20:40:17  -138.163166c -7.10  -4.30c
iter:  18 20:41:29  -138.163184c -7.50c -4.61c

Converged after 18 iterations.

Dipole moment: (-152.591551, 3.338083, 0.067074) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.913974
Potential:      +35.599904
External:        +0.000000
XC:             +71.879058
Entropy (-ST):   -2.608043
Local:           -3.424150
--------------------------
Free energy:   -139.467205
Extrapolated:  -138.163184

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44862    1.46499
  0   358     -0.44610    1.45509
  0   359     -0.42524    1.36857
  0   360     -0.37801    1.14950

  1   357     -0.38919    1.20363
  1   358     -0.38134    1.16576
  1   359     -0.37442    1.13193
  1   360     -0.34764    0.99880


Fermi level: -0.34788

No gap

Forces in eV/Ang:
  0 Au    0.00624    0.00167   -0.01535
  1 Pd   -0.01550   -0.00326   -0.00842
  2 Pd   -0.00786   -0.01234    0.00265
  3 Pd    0.03352    0.01243    0.02737
  4 Pd   -0.01737   -0.01959    0.01228
  5 Au    0.01918    0.00220   -0.03172
  6 Pd    0.00729   -0.03334    0.01821
  7 Au    0.02614   -0.00925    0.01000
  8 Pd    0.00504    0.00462   -0.00476
  9 Pd   -0.03948    0.02578    0.00214
 10 Au   -0.01576    0.01252   -0.02799
 11 Pd    0.01143   -0.00194   -0.04958
 12 Pd   -0.00724   -0.00271    0.02216
 13 Pd    0.00554    0.00006    0.02530
 14 Pd    0.01862   -0.01586    0.00133
 15 Au    0.02459   -0.02266    0.00414
 16 Pd    0.01029    0.00861   -0.03680
 17 Pd   -0.01136   -0.00689   -0.02952
 18 Pd   -0.02277    0.01964    0.02068
 19 Pd   -0.02268    0.01478   -0.00116
 20 Pd   -0.00802    0.01347   -0.00600
 21 Pd    0.00129   -0.00526    0.02162
 22 Pd   -0.00884    0.01306    0.02389
 23 Au    0.01169    0.00610    0.00904
 24 Au   -0.00783   -0.00790    0.01494
 25 Au    0.00509    0.01500    0.00420
 26 Pd    0.00100    0.00979    0.02828
 27 Pd   -0.01119   -0.03170    0.02381
 28 Pd    0.01519    0.02173    0.00109
 29 Pd   -0.00524   -0.01789    0.01485
 30 Pd    0.02124   -0.02106    0.01179
 31 Pd    0.01984    0.00002    0.01844
 32 Pd   -0.02737    0.00625    0.00332
 33 Pd   -0.02993    0.03314    0.00509
 34 Pd   -0.01361   -0.00648   -0.04772
 35 Au    0.01452   -0.00439   -0.02127
 36 Pd    0.01943   -0.00272    0.00103
 37 Pd    0.00434   -0.01606    0.01150
 38 Pd    0.02569   -0.01960    0.02042
 39 Au    0.00663    0.00330   -0.00092
 40 Pd   -0.00967   -0.00527   -0.03165
 41 Pd    0.00933    0.01520   -0.03437
 42 Pd   -0.00859    0.00954    0.00403
 43 Pd   -0.01079    0.01236   -0.01080
 44 Pd    0.01617   -0.00584    0.01652
 45 Pd   -0.00840    0.00414   -0.00568
 46 Pd   -0.01178   -0.00073    0.02238
 47 Pd   -0.01880    0.00584    0.01066

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.360723   -0.059235    9.942225    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103889    2.184488   10.061805    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582811    4.046336   10.852833    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.757497    1.822427   10.837148    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272010    3.705136   11.526378    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.445114    1.468076   11.430266    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970528    3.321451   12.482340    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.183893    1.109700   12.476544    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.669638    2.924719   13.275599    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.922208    0.730607   13.289786    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.365121    2.555475   14.084314    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581193    0.356553   14.086540    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.104726    2.201285   14.973046    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269214   -0.025782   14.961139    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804249    1.834128   15.742470    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.576393    4.046183   15.770002    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512113    1.421124   16.559155    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.326802    3.640697   16.576364    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192430    1.085329   17.483564    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001168    3.292202   17.473642    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900865    0.745738   18.180537    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663532    2.929409   18.205685    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.539164    0.362453   18.914282    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.343282    2.585911   19.020444    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.863548    4.378334    9.995014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.675662    6.585070    9.997670    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.215423    8.412800   10.837960    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401363    6.213419   10.842599    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832678    8.062189   11.589624    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059913    5.885320   11.556985    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.530305    7.705267   12.476672    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740658    5.512295   12.489164    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286392    7.326941   13.273621    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.465224    5.154687   13.270246    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.000042    6.966142   14.081581    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.183215    4.779302   14.075794    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663008    6.608219   14.939889    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878033    4.401173   14.951631    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369068    6.232649   15.752200    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.181151    8.422802   15.743984    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.115229    5.833250   16.535743    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912014    8.038281   16.523145    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771405    5.500406   17.502627    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572412    7.674814   17.474563    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482617    5.156695   18.212822    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269243    7.320220   18.185046    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.172850    4.814013   18.918266    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.937076    7.004289   18.904017    ( 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 20:43:42  -138.302780  -2.99
iter:   2 20:44:56  -140.747900  -2.80  -2.65
iter:   3 20:46:09  -138.208651  -3.18  -2.07
iter:   4 20:47:22  -138.170950  -4.08  -3.02
iter:   5 20:48:35  -138.169726c -4.86  -3.47
iter:   6 20:49:49  -138.169057c -5.26  -3.52
iter:   7 20:51:02  -138.168855c -5.34  -3.63
iter:   8 20:52:15  -138.168218c -5.75  -3.82
iter:   9 20:53:28  -138.170136c -5.90  -3.78
iter:  10 20:54:44  -138.168835c -6.12  -3.81
iter:  11 20:55:58  -138.168633c -6.23  -4.05c
iter:  12 20:57:04  -138.168821c -6.55  -4.22c
iter:  13 20:58:17  -138.168743c -6.88  -4.24c
iter:  14 20:59:30  -138.168429c -6.95  -4.35c
iter:  15 21:00:39  -138.168801c -7.15  -4.49c
iter:  16 21:01:41  -138.168526c -7.35  -4.42c
iter:  17 21:02:45  -138.168500c -7.51c -4.69c

Converged after 17 iterations.

Dipole moment: (-152.258760, 3.745440, 0.065963) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.266340
Potential:      +35.877404
External:        +0.000000
XC:             +71.947443
Entropy (-ST):   -2.604991
Local:           -3.424512
--------------------------
Free energy:   -139.470996
Extrapolated:  -138.168500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.45163    1.46804
  0   358     -0.44796    1.45358
  0   359     -0.42697    1.36642
  0   360     -0.38069    1.15168

  1   357     -0.39242    1.20841
  1   358     -0.38305    1.16322
  1   359     -0.37699    1.13357
  1   360     -0.35043    1.00155


Fermi level: -0.35012

No gap

Forces in eV/Ang:
  0 Au   -0.00491   -0.00144   -0.00733
  1 Pd   -0.00398    0.00647   -0.00558
  2 Pd    0.00066   -0.00954   -0.00806
  3 Pd    0.01918    0.00252    0.00974
  4 Pd   -0.00553   -0.01020    0.01637
  5 Au    0.01108   -0.00041   -0.01108
  6 Pd    0.01287   -0.01848   -0.00631
  7 Au    0.01274   -0.00632    0.00338
  8 Pd   -0.00605    0.00424    0.00398
  9 Pd    0.00399    0.00627    0.00709
 10 Au    0.00570    0.00164   -0.01657
 11 Pd   -0.00557   -0.01345   -0.01964
 12 Pd   -0.00656   -0.00338    0.00669
 13 Pd    0.00252    0.00070   -0.00186
 14 Pd    0.00491   -0.00241   -0.00824
 15 Au   -0.00915    0.00200    0.01324
 16 Pd   -0.01474   -0.00720    0.00063
 17 Pd    0.00002    0.01427    0.00553
 18 Pd   -0.00641    0.00701   -0.00101
 19 Pd   -0.01008    0.01312   -0.01330
 20 Pd   -0.00722    0.00695   -0.00258
 21 Pd   -0.00503    0.00556   -0.00082
 22 Pd    0.00295    0.00934   -0.00282
 23 Au    0.01578   -0.00655    0.00314
 24 Au   -0.00599   -0.00026    0.01962
 25 Au   -0.00591    0.00503    0.00235
 26 Pd    0.00717   -0.00174    0.01909
 27 Pd   -0.00204   -0.01428    0.00614
 28 Pd    0.00341    0.01051    0.00333
 29 Pd   -0.00190   -0.00558    0.01689
 30 Pd    0.01640   -0.01245    0.00254
 31 Pd    0.00541   -0.00466    0.00029
 32 Pd   -0.01098   -0.01130    0.01341
 33 Pd   -0.00147    0.00382    0.01052
 34 Pd    0.00353    0.00743   -0.02070
 35 Au    0.00323   -0.00070   -0.01069
 36 Pd   -0.00163    0.00126   -0.00726
 37 Pd    0.01142   -0.00740   -0.00847
 38 Pd    0.01113   -0.00281    0.00541
 39 Au    0.00089    0.00074    0.00310
 40 Pd   -0.00381    0.00821    0.01921
 41 Pd   -0.00034    0.00738    0.00579
 42 Pd   -0.00481    0.00535   -0.02446
 43 Pd   -0.01155    0.00458   -0.01883
 44 Pd   -0.00505    0.00377   -0.00094
 45 Pd   -0.00458    0.00891   -0.00202
 46 Pd   -0.00353   -0.00576    0.00106
 47 Pd   -0.00566   -0.00111   -0.01298

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.648    36.647   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    110.636   110.636   1.2% |
Hamiltonian:                                21.792     0.079   0.0% |
 Atomic:                                     7.729     6.709   0.1% |
  XC Correction:                             1.020     1.020   0.0% |
 Calculate atomic Hamiltonians:              9.199     9.199   0.1% |
 Communicate:                                0.108     0.108   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.042     0.042   0.0% |
 XC 3D grid:                                 4.634     4.634   0.0% |
LCAO initialization:                       100.374     0.265   0.0% |
 LCAO eigensolver:                           7.136     0.002   0.0% |
  Calculate projections:                     0.033     0.033   0.0% |
  DenseAtomicCorrection:                     0.029     0.029   0.0% |
  Distribute overlap matrix:                 2.093     2.093   0.0% |
  Orbital Layouts:                           0.356     0.356   0.0% |
  Potential matrix:                          4.601     4.601   0.0% |
  Sum over cells:                            0.023     0.023   0.0% |
 LCAO to grid:                              91.328    91.328   1.0% |
 Set positions (LCAO WFS):                   1.644     0.886   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.508     0.508   0.0% |
  ST tci:                                    0.198     0.198   0.0% |
  mktci:                                     0.051     0.051   0.0% |
PWDescriptor:                                0.572     0.572   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                9157.403   878.990   9.3% |---|
 Davidson:                                7104.762  1294.437  13.7% |----|
  Apply H:                                 716.940   703.345   7.4% |--|
   HMM T:                                   13.594    13.594   0.1% |
  Subspace diag:                          1243.735     0.033   0.0% |
   calc_h_matrix:                          937.287   201.513   2.1% ||
    Apply H:                               735.774   721.737   7.6% |--|
     HMM T:                                 14.037    14.037   0.1% |
   diagonalize:                             26.933    26.933   0.3% |
   rotate_psi:                             279.483   279.483   3.0% ||
  calc. matrices:                         2664.136  1195.212  12.6% |----|
   Apply H:                               1468.924  1441.311  15.2% |-----|
    HMM T:                                  27.613    27.613   0.3% |
  diagonalize:                             670.581   670.581   7.1% |--|
  rotate_psi:                              514.933   514.933   5.4% |-|
 Density:                                  740.249     0.007   0.0% |
  Atomic density matrices:                   1.464     1.464   0.0% |
  Mix:                                     279.462   279.462   3.0% ||
  Multipole moments:                         0.097     0.097   0.0% |
  Pseudo density:                          459.219   459.212   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              409.213     1.968   0.0% |
  Atomic:                                   70.693    46.394   0.5% |
   XC Correction:                           24.299    24.299   0.3% |
  Calculate atomic Hamiltonians:           233.103   233.103   2.5% ||
  Communicate:                               0.511     0.511   0.0% |
  Poisson:                                   1.010     1.010   0.0% |
  XC 3D grid:                              101.928   101.928   1.1% |
 Orthonormalize:                            24.189     0.002   0.0% |
  calc_s_matrix:                             4.243     4.243   0.0% |
  inverse-cholesky:                          0.565     0.565   0.0% |
  projections:                              13.512    13.512   0.1% |
  rotate_psi_s:                              5.867     5.867   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      42.315    42.315   0.4% |
-------------------------------------------------------------------
Total:                                              9469.774 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 21:03:03 2023
