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

User:   lacmarco@node036.cluster
Date:   Wed Mar 22 23:51:09 2023
Arch:   x86_64
Pid:    63235
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: 224.71 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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                         Au             Pd        
                   Pd             Pd              
             Au     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Au          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Au             
              Pd      Au     Au                   
        Pd             Pd             Au          
                PPd    Pd       Pd                
          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 Pd     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 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 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 Au     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 Au     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 Pd     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 Au     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 Au    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 Pd     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 Au     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 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     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 23:54:16  -178.046496
iter:   2 23:55:20  -165.848141  -1.28  -1.20
iter:   3 23:56:23  -158.242878  -1.59  -1.27
iter:   4 23:57:25  -155.953791  -0.67  -1.32
iter:   5 23:58:28  -149.850989  -1.27  -1.54
iter:   6 23:59:31  -142.437884  -1.95  -1.68
iter:   7 00:00:34  -139.332185  -2.29  -1.83
iter:   8 00:01:37  -138.227441  -2.17  -1.90
iter:   9 00:02:40  -138.062601  -2.51  -2.00
iter:  10 00:03:43  -137.759833  -2.69  -2.08
iter:  11 00:04:46  -137.629632  -3.25  -2.17
iter:  12 00:05:49  -137.312290  -2.63  -2.22
iter:  13 00:06:52  -137.272969  -3.20  -2.45
iter:  14 00:07:56  -137.265753c -4.00  -2.55
iter:  15 00:08:59  -137.212938c -3.50  -2.62
iter:  16 00:10:03  -137.210175c -3.66  -2.83
iter:  17 00:11:06  -137.216927c -4.50  -3.07
iter:  18 00:12:09  -137.206856c -4.81  -3.01
iter:  19 00:13:12  -137.204587c -5.06  -3.18
iter:  20 00:14:16  -137.204328c -4.97  -3.33
iter:  21 00:15:19  -137.204622c -5.31  -3.53
iter:  22 00:16:22  -137.204491c -5.82  -3.65
iter:  23 00:17:25  -137.204352c -6.05  -3.75
iter:  24 00:18:30  -137.204810c -6.13  -3.76
iter:  25 00:19:33  -137.204046c -6.06  -3.70
iter:  26 00:20:37  -137.203971c -6.28  -3.97
iter:  27 00:21:41  -137.203976c -6.79  -4.06c
iter:  28 00:22:45  -137.203951c -6.61  -4.13c
iter:  29 00:23:49  -137.203927c -7.08  -4.23c
iter:  30 00:24:53  -137.204053c -6.73  -4.30c
iter:  31 00:25:56  -137.203936c -7.36  -4.20c
iter:  32 00:27:00  -137.203940c -7.85c -4.48c

Converged after 32 iterations.

Dipole moment: (-156.927111, 0.375439, -0.056742) |e|*Ang

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

Kinetic:       -225.115598
Potential:      +26.578433
External:        +0.000000
XC:             +65.841179
Entropy (-ST):   -2.539699
Local:           -3.238104
--------------------------
Free energy:   -138.473789
Extrapolated:  -137.203940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43244    1.55854
  0   355     -0.41041    1.47814
  0   356     -0.37982    1.35187
  0   357     -0.36739    1.29628

  1   354     -0.36277    1.27506
  1   355     -0.34856    1.20820
  1   356     -0.33008    1.11836
  1   357     -0.31922    1.06454


Fermi level: -0.30630

No gap

Forces in eV/Ang:
  0 Pd    0.05908    0.16704    0.33096
  1 Pd    0.00592   -0.14836    0.33654
  2 Pd    0.09838   -0.31650    0.00154
  3 Pd    0.06608   -0.07600    0.04448
  4 Pd   -0.13325   -0.11535   -0.25226
  5 Pd   -0.03818    0.06284   -0.17516
  6 Au   -0.20861   -0.15871   -0.10313
  7 Pd   -0.18441    0.11232   -0.11149
  8 Pd    0.26917   -0.23815    0.13920
  9 Pd    0.22667   -0.04554    0.08489
 10 Pd   -0.06269   -0.08319   -0.07644
 11 Pd   -0.06207    0.17887    0.03434
 12 Pd    0.04871   -0.14018   -0.01433
 13 Pd    0.00907    0.20444    0.03298
 14 Pd   -0.11106   -0.05645   -0.20159
 15 Pd   -0.08136   -0.02308   -0.18571
 16 Pd    0.06214   -0.23425   -0.03821
 17 Au   -0.15992   -0.35303   -0.12717
 18 Pd    0.09729   -0.24322    0.23764
 19 Pd    0.22241   -0.31068    0.22248
 20 Pd   -0.10469    0.06531   -0.12836
 21 Au   -0.10859    0.06349    0.36362
 22 Pd    0.02083   -0.00524   -0.38448
 23 Pd   -0.03594   -0.08273   -0.23912
 24 Pd    0.00203   -0.10828    0.14376
 25 Au   -0.08783    0.11820   -0.28624
 26 Pd    0.10043    0.16628   -0.03045
 27 Au    0.26665   -0.19828   -0.52503
 28 Pd   -0.18513    0.28956   -0.27005
 29 Pd   -0.05532    0.08059   -0.41381
 30 Pd   -0.12773    0.45610   -0.00623
 31 Au   -0.12373   -0.00157   -0.07728
 32 Au    0.14658    0.09224    0.21116
 33 Pd    0.14235   -0.38073    0.14214
 34 Pd   -0.06232    0.17744    0.02549
 35 Pd   -0.06119   -0.07548   -0.07348
 36 Au    0.06868    0.08076    0.16695
 37 Pd   -0.00451   -0.20861    0.10178
 38 Pd   -0.17367    0.16490    0.04438
 39 Pd   -0.09026    0.27444    0.03839
 40 Au    0.20600    0.11191   -0.34428
 41 Pd    0.15918    0.22828   -0.00596
 42 Pd    0.25649   -0.03838    0.30600
 43 Pd    0.12656    0.02785    0.31125
 44 Pd   -0.17442    0.14052    0.01168
 45 Pd   -0.29603    0.27408   -0.05305
 46 Au   -0.10426   -0.11557    0.48582
 47 Au    0.17886    0.21817    0.28591

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286794    0.016704   10.033096    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076664    2.183809   10.033654    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597945    3.999199   10.819541    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799529    1.824604   10.823835    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267561    3.652873   11.613547    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481882    1.472048   11.621257    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.952804    3.282097   12.447847    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160038    1.110555   12.447010    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717430    2.907711   13.291467    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917994    0.728327   13.286036    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377024    2.556767   14.089289    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581899    0.384328   14.100367    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080943    2.184627   14.914887    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281793    0.020444   14.919618    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781815    1.826560   15.715547    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579971    4.028541   15.717135    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491914    1.442338   16.551272    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.264894    3.629105   16.542376    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188208    1.075000   17.398244    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995906    3.266900   17.396728    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884859    0.739412   18.181030    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.679655    2.937876   18.230228    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590190    0.365917   18.974805    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379699    2.556813   18.989341    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871461    4.386462   10.014376    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.657661    6.607755    9.971376    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188522    8.444767   10.816341    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.409958    6.209666   10.766883    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.852745    8.090655   11.611769    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.070540    5.871112   11.597392    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551264    7.740868   12.457537    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.756478    5.496455   12.450432    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.295544    7.338041   13.298662    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499935    5.092098   13.291761    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967433    6.980120   14.099482    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172360    4.756182   14.089585    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.673312    6.604011   14.933014    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870808    4.376429   14.926497    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365926    6.245985   15.740145    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169453    8.455584   15.739546    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.096672    5.874244   16.520665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887176    8.084527   16.554497    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.794500    5.492774   17.405079    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576693    7.698043   17.405605    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468257    5.144223   18.195034    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.251283    7.356225   18.188561    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.168053    4.752174   19.061834    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.991551    6.984193   19.041843    ( 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 00:28:38  -142.752655  -1.45
iter:   2 00:29:46  -151.868774  -1.64  -1.90
iter:   3 00:30:53  -139.172718  -2.00  -1.71
iter:   4 00:32:00  -137.794343  -2.87  -2.15
iter:   5 00:33:07  -137.843231  -3.02  -2.45
iter:   6 00:34:15  -137.565275c -3.47  -2.40
iter:   7 00:35:22  -137.517955c -3.61  -2.67
iter:   8 00:36:29  -137.504920c -3.60  -2.79
iter:   9 00:37:37  -137.499833c -4.27  -2.94
iter:  10 00:38:43  -137.494407c -4.68  -3.02
iter:  11 00:39:50  -137.491270c -4.69  -3.10
iter:  12 00:40:57  -137.490627c -4.66  -3.21
iter:  13 00:42:05  -137.491104c -5.12  -3.37
iter:  14 00:43:13  -137.491934c -5.22  -3.44
iter:  15 00:44:20  -137.490527c -5.45  -3.50
iter:  16 00:45:27  -137.490627c -5.58  -3.61
iter:  17 00:46:35  -137.489856c -5.75  -3.70
iter:  18 00:47:43  -137.489730c -6.03  -3.88
iter:  19 00:48:51  -137.489558c -6.32  -3.98
iter:  20 00:50:00  -137.489575c -6.51  -4.08c
iter:  21 00:51:09  -137.489408c -6.67  -4.11c
iter:  22 00:52:17  -137.489433c -6.91  -4.19c
iter:  23 00:53:25  -137.489380c -7.19  -4.24c
iter:  24 00:54:33  -137.489383c -7.17  -4.33c
iter:  25 00:55:40  -137.489386c -7.13  -4.41c
iter:  26 00:56:47  -137.489440c -7.40c -4.49c

Converged after 26 iterations.

Dipole moment: (-157.462062, -0.494807, -0.057510) |e|*Ang

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

Kinetic:       -239.936045
Potential:      +39.502191
External:        +0.000000
XC:             +67.436516
Entropy (-ST):   -2.539448
Local:           -3.222378
--------------------------
Free energy:   -138.759164
Extrapolated:  -137.489440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44415    1.56577
  0   355     -0.41206    1.44692
  0   356     -0.38678    1.34030
  0   357     -0.37140    1.27062

  1   354     -0.36888    1.25888
  1   355     -0.35658    1.20064
  1   356     -0.33563    1.09836
  1   357     -0.33082    1.07448


Fermi level: -0.31590

No gap

Forces in eV/Ang:
  0 Pd    0.04727    0.04283    0.19178
  1 Pd    0.01069   -0.09777    0.10928
  2 Pd    0.00058   -0.06211    0.00951
  3 Pd    0.04268    0.02162    0.03399
  4 Pd   -0.08534   -0.02396   -0.19546
  5 Pd   -0.05964    0.04209   -0.15459
  6 Au   -0.00493   -0.00221    0.08610
  7 Pd   -0.05106    0.00685    0.06937
  8 Pd   -0.00681   -0.02713   -0.02689
  9 Pd    0.04677    0.02542   -0.02287
 10 Pd    0.03767   -0.10151   -0.07165
 11 Pd    0.01678   -0.00390   -0.01216
 12 Pd   -0.01372   -0.03684   -0.01749
 13 Pd   -0.01482    0.10139    0.01551
 14 Pd    0.02681    0.02178    0.02149
 15 Pd   -0.07959   -0.08488    0.05011
 16 Pd   -0.03735   -0.05478   -0.03887
 17 Au    0.09203    0.01866    0.04715
 18 Pd    0.01791   -0.06493    0.18414
 19 Pd   -0.04062   -0.03222    0.13255
 20 Pd   -0.00967   -0.02388   -0.04908
 21 Au    0.01030    0.00448    0.13959
 22 Pd    0.01821    0.03289   -0.20975
 23 Pd   -0.04409   -0.04879   -0.16872
 24 Pd    0.04956   -0.09825    0.08455
 25 Au    0.02190    0.03229   -0.02597
 26 Pd    0.00137    0.05294    0.04540
 27 Au   -0.00176   -0.04016   -0.16649
 28 Pd   -0.03889    0.07637   -0.17230
 29 Pd   -0.03647    0.05728   -0.22536
 30 Pd   -0.04309    0.00883   -0.02586
 31 Au    0.02827    0.05709    0.02100
 32 Au   -0.09177   -0.01574   -0.10730
 33 Pd    0.03963    0.00918   -0.10296
 34 Pd    0.10255    0.05561   -0.09240
 35 Pd   -0.00161   -0.05373   -0.08785
 36 Au   -0.03887    0.04452   -0.02853
 37 Pd    0.01931   -0.08495   -0.01471
 38 Pd    0.01064    0.02917    0.07671
 39 Pd   -0.02339    0.08515    0.06643
 40 Au    0.00407   -0.04882    0.18196
 41 Pd    0.04043    0.02787    0.01288
 42 Pd    0.04149    0.02704    0.19326
 43 Pd    0.03928    0.01341    0.22556
 44 Pd    0.02063    0.02277   -0.01532
 45 Pd    0.02174   -0.02818    0.00485
 46 Au   -0.04641    0.07010   -0.00866
 47 Au   -0.04697    0.05316    0.01067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293732    0.025130   10.062963    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078092    2.168967   10.053460    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599870    3.985583   10.820741    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806033    1.825836   10.828861    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254535    3.647747   11.584709    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473813    1.478418   11.598909    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.948265    3.278834   12.456513    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150273    1.113515   12.453457    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721663    2.899881   13.290777    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.928029    0.730601   13.284818    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380485    2.542692   14.079020    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582797    0.387217   14.099517    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080170    2.177446   14.912462    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280137    0.036790   14.922150    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783026    1.828179   15.714396    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568631    4.017648   15.719809    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488483    1.431175   16.545762    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.273219    3.624751   16.545789    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192248    1.062416   17.425410    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995092    3.257075   17.417252    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881695    0.737700   18.172565    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.678878    2.939624   18.254279    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592826    0.369870   18.941716    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373589    2.549242   18.964047    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877606    4.372316   10.027503    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.658705    6.613961    9.962782    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190583    8.454423   10.821362    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.414766    6.200981   10.736475    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.844465    8.105521   11.585450    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065003    5.879689   11.561827    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543548    7.750551   12.454233    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.757630    5.503460   12.451563    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.286999    7.337840   13.289421    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.507501    5.086055   13.281753    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.978894    6.990316   14.088577    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171009    4.748140   14.077375    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.669817    6.611019   14.932645    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873102    4.362030   14.926603    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.363964    6.252686   15.750433    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164870    8.471247   15.748455    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.101056    5.870338   16.536598    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.895157    8.092262   16.555972    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.804445    5.495382   17.434658    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583918    7.700220   17.439263    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.467513    5.149677   18.193367    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.248382    7.357918   18.188159    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.160370    4.758633   19.069923    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.989134    6.994854   19.048546    ( 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 00:58:27  -139.517533  -1.91
iter:   2 00:59:36  -138.199531  -2.22  -2.13
iter:   3 01:00:45  -137.751043  -2.96  -2.40
iter:   4 01:01:54  -137.990419  -3.33  -2.55
iter:   5 01:03:03  -137.586392  -3.70  -2.40
iter:   6 01:04:12  -137.570517  -3.99  -2.91
iter:   7 01:05:21  -137.562388c -4.28  -3.02
iter:   8 01:06:30  -137.560525c -4.36  -3.15
iter:   9 01:07:39  -137.559739c -4.97  -3.29
iter:  10 01:08:48  -137.565155c -4.91  -3.37
iter:  11 01:09:57  -137.559568c -5.02  -3.25
iter:  12 01:11:06  -137.559222c -5.61  -3.60
iter:  13 01:12:17  -137.559095c -5.89  -3.71
iter:  14 01:13:24  -137.558797c -5.58  -3.77
iter:  15 01:14:33  -137.558605c -6.00  -4.03c
iter:  16 01:15:41  -137.558515c -6.37  -4.18c
iter:  17 01:16:48  -137.558646c -6.66  -4.19c
iter:  18 01:17:56  -137.558503c -6.93  -4.15c
iter:  19 01:19:03  -137.558465c -7.06  -4.35c
iter:  20 01:20:11  -137.558473c -7.10  -4.40c
iter:  21 01:21:27  -137.558465c -7.30  -4.56c
iter:  22 01:22:35  -137.558469c -7.59c -4.65c

Converged after 22 iterations.

Dipole moment: (-158.011085, -1.542956, -0.057990) |e|*Ang

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

Kinetic:       -242.199063
Potential:      +41.287074
External:        +0.000000
XC:             +67.860242
Entropy (-ST):   -2.531025
Local:           -3.241211
--------------------------
Free energy:   -138.823981
Extrapolated:  -137.558469

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44884    1.55777
  0   355     -0.41431    1.42761
  0   356     -0.39398    1.34108
  0   357     -0.37536    1.25635

  1   354     -0.37446    1.25213
  1   355     -0.36159    1.19098
  1   356     -0.34102    1.09026
  1   357     -0.33368    1.05373


Fermi level: -0.32292

No gap

Forces in eV/Ang:
  0 Pd    0.02475   -0.01344    0.05680
  1 Pd    0.02826   -0.02665    0.02461
  2 Pd   -0.04679    0.06194   -0.03626
  3 Pd   -0.00686    0.04320   -0.01551
  4 Pd    0.01072   -0.00085   -0.12126
  5 Pd   -0.03053   -0.01184   -0.09085
  6 Au    0.00341    0.07290    0.04308
  7 Pd    0.00908   -0.00020    0.11030
  8 Pd   -0.02397    0.05904   -0.02820
  9 Pd   -0.03765   -0.01382    0.00107
 10 Pd   -0.00039    0.03553   -0.01571
 11 Pd    0.02091   -0.03028   -0.06151
 12 Pd   -0.01158    0.01790    0.05919
 13 Pd    0.00192   -0.05966    0.05403
 14 Pd    0.02429    0.01945    0.07540
 15 Pd    0.02338   -0.00681    0.04783
 16 Pd    0.02015    0.06603   -0.08078
 17 Au    0.04930    0.03080   -0.05601
 18 Pd   -0.03299    0.02661    0.10048
 19 Pd   -0.03932    0.03174    0.06507
 20 Pd    0.03379   -0.01756    0.02455
 21 Au   -0.02239    0.02031    0.05560
 22 Pd   -0.00876    0.01807   -0.01642
 23 Pd   -0.01070   -0.01129   -0.06220
 24 Pd    0.05278   -0.06104    0.05792
 25 Au    0.02467   -0.01251    0.02508
 26 Pd   -0.02252   -0.01065    0.03457
 27 Au   -0.05768    0.00398   -0.09749
 28 Pd    0.03378   -0.02461   -0.10794
 29 Pd    0.01034    0.00612   -0.09775
 30 Pd   -0.03923   -0.07171    0.00399
 31 Au    0.00863    0.03218   -0.01095
 32 Au   -0.02902   -0.03537   -0.02675
 33 Pd   -0.00884    0.05100   -0.03955
 34 Pd   -0.04523   -0.03592   -0.02073
 35 Pd    0.01678    0.04758   -0.01813
 36 Au    0.04373   -0.02971    0.05895
 37 Pd   -0.02274    0.04864    0.04750
 38 Pd    0.01982   -0.00971   -0.02555
 39 Pd    0.01718   -0.08113   -0.04228
 40 Au    0.04385   -0.01626    0.00719
 41 Pd   -0.04383   -0.10913   -0.04981
 42 Pd   -0.03053    0.03321    0.07071
 43 Pd    0.00686   -0.01889    0.08107
 44 Pd    0.05176   -0.03105    0.00151
 45 Pd    0.07925   -0.07284    0.06944
 46 Au   -0.04120    0.05474   -0.01616
 47 Au   -0.05047    0.03114    0.00364

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299237    0.027061   10.081000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082062    2.160310   10.064603    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595292    3.987139   10.816595    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807529    1.831041   10.828703    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251155    3.645355   11.559501    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467406    1.479235   11.579901    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.945933    3.285853   12.463685    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147288    1.115125   12.468278    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721766    2.903302   13.288027    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.927830    0.729234   13.285179    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381014    2.542434   14.073550    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585231    0.385525   14.091859    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078841    2.176615   14.919013    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279955    0.035543   14.929830    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785635    1.830681   15.722047    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567674    4.013469   15.725258    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490415    1.434519   16.533854    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280675    3.624886   16.538950    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189993    1.060386   17.447448    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991495    3.256023   17.432850    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884254    0.735467   18.172267    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.675122    2.943093   18.270696    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592648    0.373232   18.927391    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370231    2.545064   18.947302    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885970    4.359863   10.039515    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.661472    6.615026    9.961428    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.189075    8.457056   10.826912    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.410829    6.197582   10.711890    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.844979    8.108783   11.562510    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064295    5.883503   11.536471    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535547    7.747592   12.453723    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.758189    5.509491   12.450000    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.281908    7.334019   13.284853    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.509585    5.088018   13.274896    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976185    6.990041   14.082998    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172280    4.751192   14.071059    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.674705    6.609923   14.941010    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870913    4.362446   14.933236    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.364663    6.254565   15.750560    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165050    8.467614   15.746060    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.109199    5.867947   16.539771    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893129    8.082521   16.550170    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.805311    5.500006   17.454169    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587746    7.698698   17.461285    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472531    5.148372   18.193149    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.255354    7.351241   18.196307    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.152294    4.766525   19.073608    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.983385    7.003331   19.052914    ( 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 01:24:13  -138.384276  -2.37
iter:   2 01:25:20  -140.290920  -2.33  -2.28
iter:   3 01:26:27  -138.523170  -2.66  -2.10
iter:   4 01:27:33  -137.625837  -3.43  -2.30
iter:   5 01:28:40  -137.601660  -4.08  -3.02
iter:   6 01:29:46  -137.595659c -4.48  -3.16
iter:   7 01:30:52  -137.593085c -4.71  -3.29
iter:   8 01:31:59  -137.592299c -5.05  -3.41
iter:   9 01:33:06  -137.591998c -5.36  -3.49
iter:  10 01:34:13  -137.593053c -5.45  -3.56
iter:  11 01:35:19  -137.591584c -5.64  -3.56
iter:  12 01:36:26  -137.591326c -5.84  -3.88
iter:  13 01:37:34  -137.591369c -6.30  -3.85
iter:  14 01:38:41  -137.591300c -6.38  -3.99
iter:  15 01:39:49  -137.591224c -6.38  -4.11c
iter:  16 01:40:57  -137.591334c -6.59  -4.21c
iter:  17 01:42:04  -137.591200c -6.84  -4.22c
iter:  18 01:43:12  -137.591141c -7.22  -4.44c
iter:  19 01:44:19  -137.591170c -7.19  -4.49c
iter:  20 01:45:26  -137.591130c -7.34  -4.58c
iter:  21 01:46:34  -137.591132c -7.72c -4.74c

Converged after 21 iterations.

Dipole moment: (-158.428119, -1.804380, -0.057230) |e|*Ang

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

Kinetic:       -243.940191
Potential:      +42.662871
External:        +0.000000
XC:             +68.182219
Entropy (-ST):   -2.522501
Local:           -3.234781
--------------------------
Free energy:   -138.852383
Extrapolated:  -137.591132

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45277    1.54807
  0   355     -0.42106    1.42768
  0   356     -0.40147    1.34442
  0   357     -0.38107    1.25161

  1   354     -0.38208    1.25633
  1   355     -0.36742    1.18667
  1   356     -0.34575    1.08031
  1   357     -0.33691    1.03631


Fermi level: -0.32965

No gap

Forces in eV/Ang:
  0 Pd    0.01495   -0.01551   -0.00751
  1 Pd    0.02672    0.00541   -0.00253
  2 Pd   -0.01540    0.06680   -0.04034
  3 Pd   -0.03024    0.00523   -0.00747
  4 Pd    0.02511    0.01006   -0.04698
  5 Pd    0.00625   -0.00799   -0.02636
  6 Au   -0.00668    0.04153    0.03992
  7 Pd    0.01052    0.00473    0.07968
  8 Pd   -0.02809    0.04986    0.00152
  9 Pd   -0.02281    0.00568    0.00476
 10 Pd   -0.01323    0.06561   -0.03726
 11 Pd   -0.00976   -0.02602   -0.05696
 12 Pd    0.01544    0.01180    0.07037
 13 Pd    0.00916   -0.07019    0.05248
 14 Pd    0.00868   -0.00312    0.04324
 15 Pd    0.03260    0.03366    0.03193
 16 Pd   -0.00513    0.02840   -0.04996
 17 Au    0.02960    0.05364   -0.04515
 18 Pd    0.00064    0.00416    0.02710
 19 Pd   -0.02586    0.03556    0.04026
 20 Pd    0.01654   -0.00216    0.01636
 21 Au   -0.02525    0.02757    0.01106
 22 Pd   -0.01447    0.01064    0.01883
 23 Pd    0.00138    0.01663   -0.00396
 24 Pd    0.01948   -0.02217   -0.00679
 25 Au    0.00673   -0.01972   -0.00073
 26 Pd   -0.01732   -0.03560    0.02204
 27 Au   -0.01739    0.00734   -0.03255
 28 Pd    0.01581   -0.03531   -0.04404
 29 Pd    0.00196   -0.00675   -0.03644
 30 Pd    0.00237   -0.05262    0.03236
 31 Au   -0.01861    0.02530    0.03958
 32 Au   -0.02320   -0.03287   -0.04474
 33 Pd   -0.01430    0.03343   -0.02792
 34 Pd   -0.02323   -0.04705   -0.04472
 35 Pd   -0.00201    0.04702   -0.02034
 36 Au    0.01269   -0.04952    0.04374
 37 Pd    0.01095    0.05658    0.04069
 38 Pd    0.03975   -0.03207   -0.01179
 39 Pd    0.00266   -0.06520   -0.01148
 40 Au   -0.00447   -0.02098   -0.01052
 41 Pd   -0.01286   -0.05006   -0.04822
 42 Pd   -0.02008    0.01148    0.02723
 43 Pd    0.00388   -0.01273    0.01032
 44 Pd    0.02841   -0.04257   -0.00487
 45 Pd    0.05058   -0.02823    0.03154
 46 Au   -0.01893    0.01161   -0.01480
 47 Au   -0.02386    0.00964    0.01754

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304877    0.027067   10.091716    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088053    2.155410   10.072212    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591897    3.995448   10.808756    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804296    1.833557   10.828422    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251588    3.645028   11.537823    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464881    1.479467   11.565009    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.942651    3.293969   12.473839    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145827    1.117283   12.487090    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718661    2.910625   13.287705    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.926401    0.730009   13.286132    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379392    2.550589   14.063559    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584346    0.381688   14.079867    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081008    2.176640   14.932379    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281164    0.026908   14.941578    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787791    1.831071   15.730891    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570580    4.015781   15.732233    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489759    1.437662   16.520644    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.288965    3.632058   16.529451    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190383    1.057497   17.464461    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986561    3.258967   17.448800    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886961    0.734293   18.173035    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.669249    2.949297   18.283076    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590700    0.376755   18.919019    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368214    2.544934   18.936161    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892967    4.349394   10.044937    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.663395    6.613515    9.958507    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186367    8.454144   10.833147    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.408320    6.195608   10.691722    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.845772    8.107403   11.542433    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.063261    5.885335   11.514840    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.531658    7.740936   12.458365    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.755088    5.516857   12.456077    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.275360    7.327559   13.274948    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.509617    5.092018   13.266728    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973264    6.984421   14.071922    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171928    4.758376   14.063293    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.677975    6.602779   14.951412    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872434    4.368873   14.942466    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370654    6.251480   15.750569    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164476    8.459144   15.745057    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.112432    5.863337   16.540779    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892216    8.073107   16.540514    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.804750    5.503735   17.471029    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591259    7.696555   17.476851    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478214    5.142229   18.192010    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.264616    7.345526   18.203935    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.144904    4.771758   19.075191    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.977687    7.010163   19.059269    ( 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 01:48:11  -138.123822  -2.39
iter:   2 01:49:18  -137.937123  -2.66  -2.38
iter:   3 01:50:25  -137.705742  -3.39  -2.55
iter:   4 01:51:31  -137.651752c -3.91  -2.73
iter:   5 01:52:39  -137.616286c -4.41  -2.87
iter:   6 01:53:45  -137.612567c -4.53  -3.19
iter:   7 01:54:53  -137.610464c -4.82  -3.32
iter:   8 01:56:00  -137.609822c -5.11  -3.43
iter:   9 01:57:06  -137.609779c -5.36  -3.54
iter:  10 01:58:12  -137.610093c -5.37  -3.70
iter:  11 01:59:19  -137.610372c -5.68  -3.61
iter:  12 02:00:26  -137.609668c -6.02  -3.69
iter:  13 02:01:31  -137.609455c -6.37  -3.93
iter:  14 02:02:38  -137.609468c -6.21  -4.01c
iter:  15 02:03:45  -137.609323c -6.25  -4.20c
iter:  16 02:04:51  -137.609204c -6.84  -4.42c
iter:  17 02:05:58  -137.609331c -7.00  -4.43c
iter:  18 02:07:05  -137.609217c -7.21  -4.30c
iter:  19 02:08:11  -137.609172c -7.36  -4.56c
iter:  20 02:09:18  -137.609195c -7.61c -4.66c

Converged after 20 iterations.

Dipole moment: (-158.504187, -1.584362, -0.056261) |e|*Ang

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

Kinetic:       -245.838124
Potential:      +44.201458
External:        +0.000000
XC:             +68.513483
Entropy (-ST):   -2.515526
Local:           -3.228250
--------------------------
Free energy:   -138.866957
Extrapolated:  -137.609195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45613    1.53807
  0   355     -0.42806    1.43099
  0   356     -0.40858    1.34847
  0   357     -0.38674    1.24912

  1   354     -0.39004    1.26454
  1   355     -0.37284    1.18290
  1   356     -0.34963    1.06885
  1   357     -0.34010    1.02128


Fermi level: -0.33584

No gap

Forces in eV/Ang:
  0 Pd    0.00567   -0.00737   -0.01570
  1 Pd    0.01331    0.00991    0.00684
  2 Pd    0.00097    0.02456   -0.00906
  3 Pd   -0.01665   -0.01730    0.01998
  4 Pd    0.02076    0.00834    0.00300
  5 Pd    0.01341    0.00577    0.02003
  6 Au   -0.00589    0.00336    0.01800
  7 Pd    0.00586    0.00501    0.01994
  8 Pd   -0.01350    0.01847    0.01396
  9 Pd   -0.01222    0.00162    0.01508
 10 Pd   -0.00986    0.02587   -0.01416
 11 Pd   -0.00928   -0.00449   -0.03118
 12 Pd    0.02056    0.00434    0.04542
 13 Pd   -0.00303   -0.02087    0.02083
 14 Pd   -0.00205   -0.00049    0.00500
 15 Pd    0.02170    0.01268    0.00771
 16 Pd   -0.00150    0.01257   -0.00933
 17 Au   -0.01315   -0.01632   -0.01142
 18 Pd    0.00370    0.00486   -0.02082
 19 Pd   -0.00250    0.01506    0.02145
 20 Pd    0.00750    0.01227   -0.00005
 21 Au   -0.00940    0.00354   -0.01506
 22 Pd   -0.01444    0.01128    0.00719
 23 Pd    0.00022    0.01813    0.00122
 24 Pd   -0.01004    0.01492   -0.01634
 25 Au   -0.01008   -0.01340   -0.00358
 26 Pd   -0.00772   -0.01800    0.00028
 27 Au    0.00847    0.00380   -0.00185
 28 Pd    0.00351   -0.01775   -0.00405
 29 Pd    0.00639   -0.02750   -0.00788
 30 Pd    0.01709   -0.00632    0.01391
 31 Au   -0.01612   -0.01094   -0.00683
 32 Au    0.00372    0.00374   -0.01342
 33 Pd   -0.02118    0.00445   -0.02228
 34 Pd   -0.02977   -0.00532   -0.02475
 35 Pd   -0.00253    0.01280   -0.02393
 36 Au    0.00797   -0.01065    0.02341
 37 Pd    0.01247    0.00128    0.03633
 38 Pd    0.01863   -0.01353   -0.00739
 39 Pd    0.00820   -0.03178   -0.01141
 40 Au    0.00399    0.01527   -0.00643
 41 Pd   -0.00229    0.00127   -0.01530
 42 Pd   -0.01423    0.00969    0.01364
 43 Pd    0.00712   -0.00863   -0.02514
 44 Pd   -0.00333   -0.01501   -0.00179
 45 Pd   -0.00027    0.00815   -0.00166
 46 Au    0.00706   -0.01827    0.00584
 47 Au    0.00923   -0.00513    0.00700

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306599    0.026324   10.092395    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090572    2.155376   10.074645    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591338    3.999401   10.806593    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802101    1.832134   10.830876    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253775    3.645857   11.533950    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465712    1.480328   11.564369    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.941541    3.295735   12.477842    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146154    1.118179   12.492661    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716532    2.913899   13.289053    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.924776    0.730313   13.287969    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378194    2.554345   14.060269    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583343    0.380524   14.074296    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083594    2.177085   14.939664    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280872    0.023557   14.945847    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788063    1.831286   15.733063    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573278    4.017098   15.734481    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489469    1.439672   16.517303    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.289058    3.631122   16.526850    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190751    1.057588   17.465463    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985280    3.261121   17.454295    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888333    0.735419   18.173018    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.667344    2.950582   18.283755    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588772    0.378794   18.917749    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367720    2.546779   18.933777    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893133    4.349120   10.044400    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.662652    6.611822    9.957748    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185003    8.451863   10.834326    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.408707    6.195645   10.687691    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.846293    8.105362   11.538087    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.063800    5.882551   11.509644    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532791    7.739064   12.460458    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.752975    5.516851   12.455938    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.274456    7.326992   13.271551    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.507218    5.093330   13.262375    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969529    6.983215   14.067111    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171680    4.760765   14.058971    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.679418    6.600732   14.955682    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874048    4.369616   14.948148    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373729    6.249608   15.749888    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165392    8.454276   15.743612    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.113627    5.864339   16.541007    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891763    8.071648   16.537318    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.803005    5.505674   17.476032    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.592771    7.695215   17.477255    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478869    5.139659   18.191605    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.266209    7.345286   18.205068    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.144412    4.770830   19.075997    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.977624    7.010810   19.060942    ( 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 02:10:55  -137.642482  -3.38
iter:   2 02:12:02  -137.680033  -3.82  -2.99
iter:   3 02:13:04  -137.680294c -4.05  -2.85
iter:   4 02:14:07  -137.613774c -4.64  -2.82
iter:   5 02:15:10  -137.612536c -5.42  -3.59
iter:   6 02:16:13  -137.612266c -5.53  -3.68
iter:   7 02:17:16  -137.611842c -5.72  -3.81
iter:   8 02:18:19  -137.611858c -6.12  -3.93
iter:   9 02:19:22  -137.611999c -6.23  -4.08c
iter:  10 02:20:25  -137.612097c -6.42  -3.99
iter:  11 02:21:27  -137.611959c -6.92  -4.19c
iter:  12 02:22:22  -137.611968c -7.10  -4.38c
iter:  13 02:23:18  -137.611861c -7.02  -4.47c
iter:  14 02:24:13  -137.611885c -7.37  -4.69c
iter:  15 02:25:09  -137.611839c -7.61c -4.80c

Converged after 15 iterations.

Dipole moment: (-158.394539, -1.377655, -0.056151) |e|*Ang

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

Kinetic:       -246.264223
Potential:      +44.554302
External:        +0.000000
XC:             +68.585293
Entropy (-ST):   -2.514677
Local:           -3.229872
--------------------------
Free energy:   -138.869177
Extrapolated:  -137.611839

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45751    1.53735
  0   355     -0.43009    1.43280
  0   356     -0.41070    1.35081
  0   357     -0.38870    1.25089

  1   354     -0.39263    1.26921
  1   355     -0.37416    1.18165
  1   356     -0.35082    1.06690
  1   357     -0.34082    1.01700


Fermi level: -0.33742

No gap

Forces in eV/Ang:
  0 Pd   -0.00190   -0.00421   -0.00286
  1 Pd    0.00505    0.00541    0.01052
  2 Pd    0.00538   -0.00424   -0.00037
  3 Pd   -0.00111   -0.00493    0.02351
  4 Pd    0.00373    0.00570    0.00947
  5 Pd    0.00743    0.00907    0.02107
  6 Au    0.00351   -0.01197    0.01085
  7 Pd    0.00067    0.00331    0.00079
  8 Pd   -0.00356    0.00097    0.01341
  9 Pd   -0.00609    0.00296    0.01093
 10 Pd   -0.00035    0.00151    0.00156
 11 Pd   -0.00399    0.00303   -0.00297
 12 Pd    0.00501   -0.00356    0.01330
 13 Pd   -0.00001    0.00904   -0.00495
 14 Pd    0.00381   -0.00406   -0.00649
 15 Pd    0.00612    0.00358   -0.00489
 16 Pd   -0.00764   -0.00810    0.00178
 17 Au   -0.00080   -0.00467   -0.00473
 18 Pd    0.00473   -0.00124   -0.02235
 19 Pd   -0.00070    0.00904    0.01461
 20 Pd   -0.00295    0.00364   -0.00549
 21 Au   -0.00061    0.00267   -0.01474
 22 Pd   -0.00377    0.00551   -0.00669
 23 Pd   -0.00305    0.00760    0.00399
 24 Pd   -0.01341    0.00705   -0.01354
 25 Au   -0.00294   -0.00211   -0.00478
 26 Pd    0.00098   -0.00925   -0.00629
 27 Au    0.00829   -0.00002   -0.00237
 28 Pd    0.00088   -0.00840    0.00697
 29 Pd   -0.00315   -0.01486   -0.00316
 30 Pd    0.00881    0.00139   -0.00231
 31 Au   -0.00726   -0.00476    0.00586
 32 Au   -0.00299    0.00421   -0.00208
 33 Pd   -0.01020    0.00431   -0.00701
 34 Pd    0.00182   -0.00464   -0.00543
 35 Pd   -0.00664   -0.00142    0.00472
 36 Au   -0.01124   -0.00266   -0.00740
 37 Pd    0.00493    0.00172    0.01625
 38 Pd    0.01121   -0.01270   -0.01215
 39 Pd    0.00365   -0.00150   -0.00407
 40 Au   -0.00519    0.00035   -0.00681
 41 Pd    0.00586    0.01894   -0.00533
 42 Pd   -0.00108    0.00273    0.00695
 43 Pd   -0.00068    0.00331   -0.01979
 44 Pd   -0.00532    0.00070    0.00154
 45 Pd   -0.00589    0.00851   -0.00604
 46 Au    0.01025   -0.01416    0.00378
 47 Au    0.00939   -0.00302    0.00414

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.183    28.183   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    116.809   116.809   1.3% ||
Hamiltonian:                                17.642     0.103   0.0% |
 Atomic:                                     2.015     0.732   0.0% |
  XC Correction:                             1.283     1.283   0.0% |
 Calculate atomic Hamiltonians:             10.575    10.575   0.1% |
 Communicate:                                0.043     0.043   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 4.848     4.848   0.1% |
LCAO initialization:                       111.038     0.383   0.0% |
 LCAO eigensolver:                           6.775     0.003   0.0% |
  Calculate projections:                     0.049     0.049   0.0% |
  DenseAtomicCorrection:                     0.042     0.042   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           0.440     0.440   0.0% |
  Potential matrix:                          6.179     6.179   0.1% |
  Sum over cells:                            0.047     0.047   0.0% |
 LCAO to grid:                             102.456   102.456   1.1% |
 Set positions (LCAO WFS):                   1.424     0.308   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.784     0.784   0.0% |
  ST tci:                                    0.261     0.261   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                0.549     0.549   0.0% |
Redistribute:                                0.047     0.047   0.0% |
SCF-cycle:                                8938.888   300.086   3.2% ||
 Davidson:                                7515.297  1423.207  15.4% |-----|
  Apply H:                                 778.470   763.679   8.3% |--|
   HMM T:                                   14.791    14.791   0.2% |
  Subspace diag:                          1288.334     0.035   0.0% |
   calc_h_matrix:                          955.870   202.581   2.2% ||
    Apply H:                               753.289   737.913   8.0% |--|
     HMM T:                                 15.376    15.376   0.2% |
   diagonalize:                             22.858    22.858   0.2% |
   rotate_psi:                             309.572   309.572   3.3% ||
  calc. matrices:                         2788.995  1246.460  13.5% |----|
   Apply H:                               1542.535  1513.059  16.3% |------|
    HMM T:                                  29.476    29.476   0.3% |
  diagonalize:                             627.213   627.213   6.8% |--|
  rotate_psi:                              609.077   609.077   6.6% |--|
 Density:                                  713.610     0.008   0.0% |
  Atomic density matrices:                   1.733     1.733   0.0% |
  Mix:                                     270.662   270.662   2.9% ||
  Multipole moments:                         0.124     0.124   0.0% |
  Pseudo density:                          441.084   441.077   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              381.997     2.178   0.0% |
  Atomic:                                   59.205    31.777   0.3% |
   XC Correction:                           27.428    27.428   0.3% |
  Calculate atomic Hamiltonians:           215.299   215.299   2.3% ||
  Communicate:                               1.181     1.181   0.0% |
  Poisson:                                   1.098     1.098   0.0% |
  XC 3D grid:                              103.036   103.036   1.1% |
 Orthonormalize:                            27.897     0.003   0.0% |
  calc_s_matrix:                             4.386     4.386   0.0% |
  inverse-cholesky:                          0.504     0.504   0.0% |
  projections:                              15.807    15.807   0.2% |
  rotate_psi_s:                              7.197     7.197   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      42.652    42.652   0.5% |
-------------------------------------------------------------------
Total:                                              9255.810 100.0%

Memory usage: 1.35 GiB
Date: Thu Mar 23 02:25:25 2023
