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

User:   lacmarco@node028.cluster
Date:   Fri Mar 24 06:10:54 2023
Arch:   x86_64
Pid:    63345
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: -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: 221.89 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          
                PAu            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Au          
                AAu    Pd       Au                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     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 Au     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 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 Au     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 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 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 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 Pd     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 06:15:32  -179.099028
iter:   2 06:17:04  -168.046775  -1.27  -1.20
iter:   3 06:18:10  -169.707377  -1.56  -1.26
iter:   4 06:19:12  -177.531550  -1.17  -1.26
iter:   5 06:20:21  -157.073217  -0.74  -1.27
iter:   6 06:21:29  -148.332559  -1.42  -1.59
iter:   7 06:22:54  -141.487052  -1.78  -1.76
iter:   8 06:24:20  -139.780360  -2.19  -1.81
iter:   9 06:25:54  -139.425495  -2.23  -1.91
iter:  10 06:27:26  -138.402457  -2.50  -1.98
iter:  11 06:28:37  -138.107932  -2.90  -2.09
iter:  12 06:30:00  -138.024163  -3.07  -2.15
iter:  13 06:31:28  -138.055978c -3.08  -2.23
iter:  14 06:32:54  -137.789024c -2.98  -2.24
iter:  15 06:34:33  -137.840438c -3.38  -2.40
iter:  16 06:35:50  -137.785726c -3.70  -2.48
iter:  17 06:37:07  -137.706852c -3.97  -2.50
iter:  18 06:38:29  -137.695978c -3.61  -2.69
iter:  19 06:39:52  -137.689131c -4.05  -2.85
iter:  20 06:41:23  -137.681547c -4.53  -2.95
iter:  21 06:42:37  -137.681313c -4.73  -3.12
iter:  22 06:43:57  -137.678733c -4.64  -3.18
iter:  23 06:45:16  -137.683201c -5.19  -3.32
iter:  24 06:46:37  -137.677503c -5.42  -3.29
iter:  25 06:48:08  -137.678373c -5.56  -3.60
iter:  26 06:49:39  -137.676637c -5.62  -3.70
iter:  27 06:50:55  -137.676974c -6.51  -3.92
iter:  28 06:52:19  -137.676708c -6.64  -4.02c
iter:  29 06:53:43  -137.677237c -6.47  -4.07c
iter:  30 06:55:10  -137.676541c -6.66  -3.97
iter:  31 06:56:27  -137.676800c -7.26  -4.16c
iter:  32 06:57:43  -137.676699c -7.20  -4.31c
iter:  33 06:58:40  -137.676954c -7.24  -4.38c
iter:  34 06:59:51  -137.676842c -7.78c -4.48c

Converged after 34 iterations.

Dipole moment: (-156.661532, 0.897010, 0.025788) |e|*Ang

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

Kinetic:       -229.121483
Potential:      +25.632009
External:        +0.000000
XC:             +70.594433
Entropy (-ST):   -2.668776
Local:           -3.447412
--------------------------
Free energy:   -139.011230
Extrapolated:  -137.676842

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41674    1.50479
  0   358     -0.39767    1.43037
  0   359     -0.38539    1.37905
  0   360     -0.33755    1.15838

  1   357     -0.34275    1.18365
  1   358     -0.33107    1.12666
  1   359     -0.31872    1.06548
  1   360     -0.30468    0.99540


Fermi level: -0.30560

No gap

Forces in eV/Ang:
  0 Pd    0.22829   -0.02567    0.17137
  1 Pd    0.12711   -0.16014    0.32136
  2 Au    0.15701   -0.15379   -0.43170
  3 Pd   -0.19115   -0.19679    0.09576
  4 Au    0.26156    0.15601   -0.55281
  5 Au   -0.18072   -0.06639   -0.61736
  6 Pd   -0.02767   -0.06785    0.14944
  7 Pd    0.26621    0.01322    0.04660
  8 Pd   -0.16255   -0.05265    0.34001
  9 Pd    0.07491    0.01087   -0.08834
 10 Pd    0.02358    0.00481    0.14684
 11 Pd   -0.21340   -0.07677    0.17695
 12 Pd    0.06153    0.05542   -0.21358
 13 Pd    0.00576   -0.01054   -0.06433
 14 Pd   -0.09736    0.20885   -0.07592
 15 Pd   -0.28838    0.23728   -0.17187
 16 Au   -0.19906   -0.35920   -0.12309
 17 Au    0.31580    0.26752   -0.12174
 18 Pd    0.25941   -0.19724    0.38285
 19 Pd    0.25608   -0.01655    0.26050
 20 Pd    0.06997    0.04704    0.00213
 21 Pd   -0.28028    0.07723   -0.03573
 22 Pd   -0.16234   -0.09276   -0.28680
 23 Au   -0.01374    0.01561    0.44137
 24 Au   -0.22378   -0.07963   -0.13273
 25 Au   -0.04426    0.13001   -0.32476
 26 Pd   -0.01396    0.04248    0.17582
 27 Pd    0.26439    0.12547   -0.00803
 28 Pd   -0.41086    0.06653   -0.19856
 29 Pd   -0.09582    0.22772   -0.13067
 30 Au    0.11046    0.00522    0.18124
 31 Pd   -0.31243    0.03043    0.37457
 32 Pd    0.16087   -0.10330   -0.03758
 33 Pd    0.07496    0.02358    0.39000
 34 Pd    0.09298   -0.09792   -0.00057
 35 Pd    0.14076    0.12844    0.07435
 36 Pd   -0.05531   -0.06821    0.08400
 37 Pd   -0.00027    0.00595   -0.07234
 38 Pd   -0.20207    0.04428   -0.05994
 39 Au   -0.03727    0.03472   -0.00351
 40 Pd    0.19971   -0.05414    0.12922
 41 Pd    0.09657   -0.18182    0.12532
 42 Pd    0.03890   -0.03870    0.22242
 43 Pd    0.06702   -0.24166    0.25748
 44 Pd   -0.13099    0.25159   -0.03746
 45 Pd   -0.02532   -0.07995    0.00015
 46 Pd    0.06092    0.17662   -0.28316
 47 Pd   -0.04853    0.03733   -0.46915

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303715   -0.002567   10.017137    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088783    2.182631   10.032136    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.603808    4.015470   10.776216    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773805    1.812525   10.828963    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.307042    3.680009   11.583492    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.467628    1.459124   11.577037    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970898    3.291183   12.473104    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.205100    1.100644   12.462820    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674259    2.926261   13.311548    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902818    0.733969   13.268712    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385651    2.565567   14.111617    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566766    0.358764   14.114628    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082225    2.204187   14.894961    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281462   -0.001054   14.909887    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783184    1.853089   15.728114    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559269    4.054578   15.718520    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.465794    1.429843   16.542784    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.312466    3.691161   16.542919    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204420    1.079599   17.412765    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999273    3.296313   17.400530    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902325    0.737585   18.194079    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662485    2.939249   18.190293    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571873    0.357165   18.984572    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.381919    2.566647   19.057390    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.848881    4.389327    9.986727    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.662018    6.608936    9.967524    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177083    8.432388   10.836968    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.409731    6.242041   10.818584    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.830172    8.068352   11.618918    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066490    5.885826   11.625707    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.575083    7.695779   12.476284    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.737608    5.499655   12.495617    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296973    7.318487   13.273788    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493195    5.132529   13.316546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.982963    6.952584   14.096876    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192555    4.776575   14.104368    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660913    6.589114   14.924720    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871231    4.397885   14.909086    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.363085    6.233922   15.729713    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.174752    8.431611   15.735356    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096043    5.857639   16.568015    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880915    8.043517   16.567625    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772741    5.492742   17.396722    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570740    7.671092   17.400228    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472601    5.155331   18.190121    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278354    7.320822   18.193882    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.184571    4.781393   18.984937    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.968812    6.966109   18.966338    ( 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 07:01:36  -144.559150  -1.45
iter:   2 07:02:30  -168.912465  -1.37  -1.85
iter:   3 07:03:23  -140.654238  -1.97  -1.55
iter:   4 07:04:13  -138.650902  -2.27  -2.08
iter:   5 07:05:57  -138.296204  -3.11  -2.29
iter:   6 07:07:30  -138.266826  -3.16  -2.42
iter:   7 07:08:54  -138.018409c -3.75  -2.43
iter:   8 07:10:26  -137.986199c -3.49  -2.71
iter:   9 07:12:06  -137.977961c -3.98  -2.89
iter:  10 07:13:53  -137.970424c -4.52  -3.01
iter:  11 07:15:28  -137.971002c -4.82  -3.08
iter:  12 07:17:16  -137.972583c -4.67  -3.15
iter:  13 07:18:54  -137.968571c -4.83  -3.21
iter:  14 07:20:11  -137.966873c -5.01  -3.22
iter:  15 07:21:30  -137.966745c -5.36  -3.50
iter:  16 07:22:48  -137.966309c -5.32  -3.64
iter:  17 07:24:06  -137.967684c -5.57  -3.73
iter:  18 07:25:25  -137.966329c -5.96  -3.72
iter:  19 07:26:42  -137.965923c -5.90  -3.86
iter:  20 07:28:00  -137.966353c -6.41  -3.80
iter:  21 07:29:18  -137.965967c -6.42  -3.97
iter:  22 07:30:36  -137.965820c -6.69  -4.12c
iter:  23 07:31:54  -137.965896c -6.60  -4.18c
iter:  24 07:33:13  -137.965620c -6.93  -4.27c
iter:  25 07:34:30  -137.965872c -6.96  -4.31c
iter:  26 07:35:47  -137.965936c -7.20  -4.49c
iter:  27 07:37:04  -137.965819c -7.43c -4.63c

Converged after 27 iterations.

Dipole moment: (-154.371290, 0.497426, 0.026744) |e|*Ang

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

Kinetic:       -241.734966
Potential:      +36.751660
External:        +0.000000
XC:             +71.821543
Entropy (-ST):   -2.666974
Local:           -3.470568
--------------------------
Free energy:   -139.299306
Extrapolated:  -137.965819

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41956    1.48778
  0   358     -0.40278    1.42124
  0   359     -0.39018    1.36808
  0   360     -0.34526    1.16021

  1   357     -0.34939    1.18026
  1   358     -0.33848    1.12702
  1   359     -0.32538    1.06215
  1   360     -0.31459    1.00825


Fermi level: -0.31294

No gap

Forces in eV/Ang:
  0 Pd    0.16871   -0.04927    0.12044
  1 Pd    0.10503   -0.14650    0.12421
  2 Au   -0.04569    0.08464   -0.09692
  3 Pd   -0.08148    0.02337    0.05530
  4 Au    0.00276    0.05309   -0.19833
  5 Au   -0.02635   -0.03190   -0.19625
  6 Pd    0.00289    0.08057    0.02753
  7 Pd   -0.06513    0.05493    0.08170
  8 Pd    0.07657   -0.01133   -0.07111
  9 Pd    0.04349   -0.05396    0.06738
 10 Pd   -0.00696   -0.01113   -0.12886
 11 Pd   -0.08386   -0.06081   -0.10779
 12 Pd    0.00098    0.00143    0.03429
 13 Pd    0.02363    0.03425    0.05601
 14 Pd   -0.10265    0.03200    0.02560
 15 Pd   -0.01681   -0.00744    0.09141
 16 Au    0.13390    0.10671    0.11760
 17 Au   -0.05160   -0.15302    0.09175
 18 Pd   -0.00181    0.02326    0.19603
 19 Pd    0.08747   -0.03141    0.13507
 20 Pd    0.04351    0.02318   -0.03062
 21 Pd    0.03052    0.04317   -0.02723
 22 Pd   -0.08095   -0.00898   -0.14130
 23 Au   -0.07855    0.06545   -0.01984
 24 Au   -0.04495   -0.00693    0.06246
 25 Au   -0.02017    0.00203    0.03656
 26 Pd   -0.02220   -0.00728    0.03493
 27 Pd   -0.00725    0.03607    0.01320
 28 Pd   -0.04937   -0.04374   -0.11788
 29 Pd    0.02252    0.06830   -0.11423
 30 Au   -0.11645   -0.00656   -0.03485
 31 Pd   -0.00064   -0.00549   -0.09755
 32 Pd    0.10186   -0.03393    0.05510
 33 Pd    0.04319   -0.11351   -0.07026
 34 Pd   -0.00563    0.02536    0.06776
 35 Pd    0.06456    0.06763   -0.08338
 36 Pd   -0.06716    0.05712    0.09997
 37 Pd   -0.09403    0.02501    0.09955
 38 Pd   -0.02598    0.07904    0.00957
 39 Au    0.04401   -0.00952   -0.02429
 40 Pd    0.12969    0.03297   -0.07332
 41 Pd   -0.02295   -0.12854   -0.05346
 42 Pd    0.03719   -0.05071    0.17053
 43 Pd    0.05006   -0.07479    0.15791
 44 Pd   -0.03752   -0.04070   -0.02793
 45 Pd   -0.01237   -0.04521   -0.03121
 46 Pd   -0.00555    0.08149   -0.13991
 47 Pd   -0.03675    0.03184   -0.21924

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327796   -0.008773   10.034499    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103473    2.162489   10.052960    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.601704    4.022135   10.756314    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.760541    1.811249   10.837279    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.312641    3.689287   11.549439    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.460938    1.454102   11.541920    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970673    3.299112   12.479298    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.202956    1.107252   12.473190    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679816    2.923891   13.310204    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909350    0.727960   13.274706    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385324    2.564379   14.099708    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.552779    0.350195   14.105758    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083581    2.205470   14.894607    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284306    0.002686   14.915054    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769370    1.860999   15.729537    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.551506    4.058509   15.725601    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.477230    1.434908   16.553873    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.312886    3.678900   16.551051    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209448    1.078302   17.443121    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014540    3.292353   17.421379    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908760    0.741210   18.190588    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.660349    2.945791   18.186429    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559252    0.354255   18.962472    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.372575    2.574516   19.064011    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.839175    4.386920    9.991257    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.658796    6.611795    9.965188    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174238    8.432405   10.844550    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.414232    6.248738   10.819945    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.816178    8.064647   11.601303    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067154    5.898307   11.609884    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.563872    7.695128   12.475920    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.731227    5.499636   12.491920    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.311978    7.312486   13.279389    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499694    5.119904   13.316310    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.984190    6.953534   14.104686    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.202849    4.786974   14.096246    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.652044    6.594330   14.937955    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860373    4.400892   14.919116    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.356007    6.243939   15.729607    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.179079    8.431214   15.732481    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.115045    5.860352   16.562161    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880216    8.025010   16.563985    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777819    5.486107   17.420896    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577871    7.657580   17.423653    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.465626    5.155712   18.186141    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276414    7.313990   18.190282    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.185160    4.794365   18.963071    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.963591    6.970538   18.931560    ( 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 07:39:05  -140.567707  -2.01
iter:   2 07:40:25  -156.356289  -1.67  -2.06
iter:   3 07:41:45  -139.739064  -2.20  -1.68
iter:   4 07:43:00  -138.149986  -2.69  -2.20
iter:   5 07:44:14  -138.079999  -3.40  -2.71
iter:   6 07:46:10  -138.071541c -3.91  -2.84
iter:   7 07:47:44  -138.056728c -4.41  -2.96
iter:   8 07:48:56  -138.046470c -4.48  -3.05
iter:   9 07:50:25  -138.045823c -4.60  -3.26
iter:  10 07:51:46  -138.044212c -5.22  -3.39
iter:  11 07:53:09  -138.044715c -5.26  -3.49
iter:  12 07:54:31  -138.043598c -5.29  -3.58
iter:  13 07:56:13  -138.044590c -5.79  -3.70
iter:  14 07:57:29  -138.043711c -6.00  -3.81
iter:  15 07:58:57  -138.043914c -6.10  -3.72
iter:  16 07:59:58  -138.043393c -6.09  -3.99
iter:  17 08:01:49  -138.043652c -6.38  -4.04c
iter:  18 08:03:12  -138.043406c -6.73  -4.26c
iter:  19 08:04:16  -138.043570c -6.99  -4.30c
iter:  20 08:05:44  -138.043413c -7.29  -4.40c
iter:  21 08:07:25  -138.043608c -7.13  -4.37c
iter:  22 08:08:52  -138.043497c -7.42c -4.46c

Converged after 22 iterations.

Dipole moment: (-153.904204, 0.179186, 0.025511) |e|*Ang

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

Kinetic:       -242.702138
Potential:      +37.481951
External:        +0.000000
XC:             +71.943968
Entropy (-ST):   -2.658349
Local:           -3.438104
--------------------------
Free energy:   -139.372672
Extrapolated:  -138.043497

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42367    1.48589
  0   358     -0.40522    1.41230
  0   359     -0.39220    1.35688
  0   360     -0.35106    1.16604

  1   357     -0.35621    1.19095
  1   358     -0.34253    1.12429
  1   359     -0.33028    1.06362
  1   360     -0.31817    1.00315


Fermi level: -0.31754

No gap

Forces in eV/Ang:
  0 Pd    0.09495   -0.04051    0.06225
  1 Pd    0.05138   -0.08967    0.04053
  2 Au   -0.03786    0.04337   -0.03341
  3 Pd    0.00978    0.04773    0.05032
  4 Au   -0.02923   -0.00012   -0.10934
  5 Au   -0.00580    0.01162   -0.11003
  6 Pd   -0.00607    0.05439    0.04246
  7 Pd   -0.08426    0.01894    0.09158
  8 Pd    0.05229    0.01240   -0.06790
  9 Pd   -0.01317    0.00202    0.03207
 10 Pd   -0.01187   -0.01274   -0.08707
 11 Pd    0.02133    0.02863   -0.02167
 12 Pd   -0.03821    0.01446    0.09381
 13 Pd   -0.02487    0.02591    0.05985
 14 Pd    0.04149   -0.01930    0.01637
 15 Pd    0.02302   -0.02894    0.02139
 16 Au    0.02976    0.00249   -0.04901
 17 Au    0.00644   -0.03628   -0.04992
 18 Pd    0.01088    0.00493    0.11554
 19 Pd   -0.03435    0.00289    0.08455
 20 Pd    0.00480    0.00160   -0.03284
 21 Pd    0.07316   -0.00133    0.02051
 22 Pd   -0.04048    0.00358   -0.05857
 23 Au   -0.06956    0.06258    0.00354
 24 Au   -0.02126   -0.00086    0.03930
 25 Au   -0.00592    0.00892    0.04214
 26 Pd    0.00446   -0.02719    0.03491
 27 Pd   -0.05143    0.00858    0.02944
 28 Pd    0.01635   -0.02650   -0.07627
 29 Pd    0.02428    0.01346   -0.07596
 30 Au   -0.04235   -0.02110    0.03936
 31 Pd    0.03929    0.00029   -0.03156
 32 Pd   -0.04123    0.01160    0.01324
 33 Pd   -0.00120   -0.02582   -0.07227
 34 Pd    0.02341   -0.00158   -0.04002
 35 Pd   -0.02647   -0.02098   -0.01939
 36 Pd    0.00696   -0.00022    0.02440
 37 Pd    0.00902    0.00921    0.05748
 38 Pd    0.03035   -0.03082   -0.00292
 39 Au   -0.01634    0.02341    0.05650
 40 Pd   -0.03839   -0.08376   -0.11619
 41 Pd    0.07600    0.06378   -0.10668
 42 Pd    0.02705   -0.03061    0.12285
 43 Pd   -0.00837    0.03311    0.08844
 44 Pd    0.01556   -0.07310    0.00750
 45 Pd    0.00244   -0.00103   -0.04454
 46 Pd   -0.00963    0.03748   -0.06759
 47 Pd   -0.03156    0.02470   -0.04022

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.353441   -0.017405   10.052148    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118051    2.139836   10.070247    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.596816    4.029692   10.739404    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.754835    1.815840   10.848843    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.313088    3.694464   11.514654    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.455711    1.453148   11.506002    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969441    3.309585   12.489366    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.192323    1.112792   12.491125    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688142    2.924248   13.302961    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910766    0.725936   13.280960    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383685    2.562093   14.083617    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.548253    0.350192   14.100685    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079144    2.208608   14.906115    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281887    0.007863   14.925240    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768932    1.863328   15.731781    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.549034    4.058100   15.729959    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484307    1.433955   16.550060    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.316942    3.671184   16.545929    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215479    1.076654   17.475733    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.018084    3.291024   17.444509    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912704    0.743343   18.184425    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667514    2.948954   18.187522    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.546763    0.352738   18.942370    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.358565    2.586935   19.071316    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.830083    4.385081    9.997559    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.656224    6.615459    9.967343    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173611    8.428855   10.854325    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.411033    6.253855   10.824701    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.809081    8.059921   11.581259    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.070058    5.907420   11.591240    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.554228    7.691844   12.483192    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.731452    5.499954   12.489339    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.313527    7.310791   13.283220    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502837    5.111283   13.309345    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.988957    6.952773   14.102004    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.204459    4.789310   14.090848    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.648968    6.595762   14.947620    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857310    4.403499   14.930843    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.355683    6.243904   15.728580    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178097    8.434784   15.739509    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.118980    5.848755   16.544108    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891893    8.025134   16.548171    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784163    5.478620   17.450582    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580152    7.654697   17.448360    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.463856    5.147583   18.185279    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275752    7.310342   18.182354    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.184565    4.806692   18.941787    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.956443    6.976264   18.907318    ( 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 08:11:17  -138.684310  -2.21
iter:   2 08:13:03  -142.604497  -2.29  -2.36
iter:   3 08:14:16  -138.440734  -2.69  -1.98
iter:   4 08:15:40  -138.101568  -3.41  -2.54
iter:   5 08:17:18  -138.102081c -3.90  -3.03
iter:   6 08:18:52  -138.088955c -4.46  -3.01
iter:   7 08:20:24  -138.086571c -4.54  -3.23
iter:   8 08:21:52  -138.085271c -4.81  -3.37
iter:   9 08:23:28  -138.084342c -5.19  -3.53
iter:  10 08:24:55  -138.085576c -5.28  -3.63
iter:  11 08:26:18  -138.084135c -5.59  -3.72
iter:  12 08:28:26  -138.084574c -5.77  -3.70
iter:  13 08:29:53  -138.084398c -6.18  -3.94
iter:  14 08:31:23  -138.084503c -6.12  -3.97
iter:  15 08:32:49  -138.084255c -6.34  -4.10c
iter:  16 08:34:06  -138.084454c -6.67  -4.22c
iter:  17 08:35:21  -138.084070c -6.88  -4.20c
iter:  18 08:36:46  -138.084356c -7.00  -4.24c
iter:  19 08:37:54  -138.084218c -6.98  -4.33c
iter:  20 08:39:12  -138.084269c -7.33  -4.47c
iter:  21 08:40:23  -138.084237c -7.51c -4.56c

Converged after 21 iterations.

Dipole moment: (-153.891913, 0.224337, 0.023874) |e|*Ang

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

Kinetic:       -242.835783
Potential:      +37.518043
External:        +0.000000
XC:             +71.983197
Entropy (-ST):   -2.646596
Local:           -3.426395
--------------------------
Free energy:   -139.407535
Extrapolated:  -138.084237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42862    1.48361
  0   358     -0.40994    1.40890
  0   359     -0.39621    1.35018
  0   360     -0.35775    1.17164

  1   357     -0.36331    1.19846
  1   358     -0.34814    1.12463
  1   359     -0.33670    1.06800
  1   360     -0.32193    0.99424


Fermi level: -0.32308

No gap

Forces in eV/Ang:
  0 Pd   -0.00382   -0.01682    0.02140
  1 Pd   -0.00271   -0.01482    0.00782
  2 Au   -0.01741    0.00882   -0.00122
  3 Pd    0.05613    0.03711    0.03119
  4 Au   -0.01078   -0.03022   -0.02510
  5 Au    0.02794   -0.00175   -0.02762
  6 Pd   -0.03750    0.00290    0.04283
  7 Pd   -0.04627    0.00763    0.04750
  8 Pd    0.00908    0.02391   -0.02083
  9 Pd   -0.04569    0.03248    0.02516
 10 Pd   -0.02065    0.01214   -0.04709
 11 Pd    0.06524    0.05638   -0.06499
 12 Pd   -0.00158   -0.00374    0.07834
 13 Pd   -0.01174   -0.02326    0.05594
 14 Pd    0.05854   -0.00408   -0.00852
 15 Pd    0.05050   -0.02814   -0.04075
 16 Au    0.03622    0.03098   -0.04926
 17 Au   -0.03954   -0.03591   -0.05150
 18 Pd   -0.03970    0.02576    0.05154
 19 Pd   -0.04094    0.00312    0.02720
 20 Pd   -0.00894    0.00198   -0.00821
 21 Pd    0.03829   -0.04500    0.03100
 22 Pd    0.00501    0.02217    0.02157
 23 Au   -0.02097    0.02106   -0.01834
 24 Au   -0.00702   -0.00177    0.00724
 25 Au    0.00303    0.01990    0.02273
 26 Pd    0.03437   -0.02364    0.04071
 27 Pd   -0.04749   -0.03609    0.02687
 28 Pd    0.06612    0.02403   -0.00570
 29 Pd   -0.01587   -0.04582   -0.00239
 30 Au   -0.01161    0.02538    0.05388
 31 Pd    0.04039   -0.00626    0.01200
 32 Pd   -0.07285    0.02705    0.02543
 33 Pd   -0.01763    0.01494   -0.03434
 34 Pd   -0.00941    0.00470   -0.07819
 35 Pd   -0.06128   -0.04985   -0.06812
 36 Pd    0.06776   -0.04601    0.00240
 37 Pd    0.07794   -0.02839    0.01036
 38 Pd    0.00888   -0.04765   -0.01341
 39 Au   -0.01162   -0.00332    0.01499
 40 Pd   -0.03835    0.00050   -0.06957
 41 Pd    0.00937    0.03532   -0.06983
 42 Pd   -0.01833    0.02767    0.02750
 43 Pd   -0.00758    0.03656    0.01168
 44 Pd    0.05269   -0.02359    0.01077
 45 Pd   -0.00448    0.01107   -0.02667
 46 Pd   -0.02023   -0.00644    0.00830
 47 Pd   -0.02243    0.01549    0.00392

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.362814   -0.022569   10.061790    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.123443    2.129423   10.078674    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.593239    4.033454   10.731933    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.758613    1.821366   10.856926    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.312828    3.693293   11.497647    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.456902    1.451946   11.488186    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964284    3.313571   12.498329    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.183725    1.116052   12.503110    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691972    2.927023   13.298640    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906233    0.728782   13.286458    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380616    2.562920   14.072122    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.553371    0.356166   14.090090    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078077    2.209140   14.918743    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280173    0.006676   14.935564    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774347    1.864655   15.731370    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.553546    4.055160   15.726628    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.492050    1.438013   16.544190    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.313261    3.663275   16.539049    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212837    1.079170   17.494914    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.016041    3.290542   17.456815    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913481    0.744661   18.181371    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673636    2.944948   18.191201    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.542431    0.354711   18.936858    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.351118    2.593799   19.072111    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.825395    4.383996   10.000539    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.655493    6.619427    9.970157    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177450    8.424991   10.863156    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.405027    6.251543   10.829496    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.813479    8.061378   11.572965    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068751    5.905739   11.584027    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.548933    7.694187   12.492017    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.735509    5.499261   12.490092    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.306782    7.312917   13.288144    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502316    5.109363   13.303563    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.989198    6.953218   14.092395    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.198553    4.785048   14.079774    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655612    6.590877   14.952202    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865043    4.400931   14.936373    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.355588    6.239199   15.726537    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.176914    8.435230   15.742786    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.117814    5.846241   16.530050    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896001    8.027009   16.534933    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784125    5.479357   17.464973    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580779    7.656596   17.459420    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469081    5.142835   18.185867    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274728    7.309848   18.176483    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.181969    4.810861   18.934318    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.951043    6.980304   18.896633    ( 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 08:42:19  -138.215656  -2.61
iter:   2 08:43:33  -138.447744  -3.20  -2.73
iter:   3 08:45:10  -138.265968c -3.45  -2.50
iter:   4 08:46:21  -138.108005c -4.16  -2.61
iter:   5 08:47:33  -138.105830c -4.65  -3.26
iter:   6 08:49:09  -138.104687c -4.96  -3.33
iter:   7 08:51:05  -138.103304c -4.84  -3.41
iter:   8 08:52:53  -138.103372c -5.28  -3.60
iter:   9 08:54:42  -138.103273c -5.51  -3.71
iter:  10 08:56:19  -138.104768c -5.62  -3.55
iter:  11 08:57:38  -138.103012c -5.77  -3.69
iter:  12 08:59:14  -138.103119c -6.17  -3.96
iter:  13 09:00:55  -138.102890c -6.52  -4.05c
iter:  14 09:02:19  -138.102876c -6.50  -4.11c
iter:  15 09:03:41  -138.102494c -6.58  -4.28c
iter:  16 09:05:01  -138.102937c -6.89  -4.22c
iter:  17 09:06:46  -138.102672c -7.22  -4.32c
iter:  18 09:08:22  -138.102704c -7.27  -4.52c
iter:  19 09:09:33  -138.102666c -7.45c -4.59c

Converged after 19 iterations.

Dipole moment: (-153.945492, 0.740880, 0.022791) |e|*Ang

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

Kinetic:       -242.660083
Potential:      +37.322237
External:        +0.000000
XC:             +71.970188
Entropy (-ST):   -2.640789
Local:           -3.414614
--------------------------
Free energy:   -139.423060
Extrapolated:  -138.102666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43252    1.48368
  0   358     -0.41329    1.40669
  0   359     -0.40024    1.35085
  0   360     -0.36244    1.17558

  1   357     -0.36753    1.20012
  1   358     -0.35230    1.12603
  1   359     -0.34053    1.06777
  1   360     -0.32365    0.98346


Fermi level: -0.32696

No gap

Forces in eV/Ang:
  0 Pd   -0.00920   -0.01459   -0.00148
  1 Pd    0.00206   -0.00782   -0.00020
  2 Au   -0.01176   -0.00470   -0.00082
  3 Pd    0.02189    0.02359    0.02038
  4 Au   -0.01400   -0.03821   -0.00731
  5 Au    0.03325    0.01914   -0.00955
  6 Pd   -0.01624   -0.02191    0.02352
  7 Pd   -0.00167   -0.00108    0.02335
  8 Pd   -0.01354    0.01245   -0.02248
  9 Pd   -0.02495    0.02799    0.01281
 10 Pd   -0.00386    0.00790   -0.04185
 11 Pd    0.02281    0.03741   -0.03343
 12 Pd    0.01468   -0.01071    0.05683
 13 Pd    0.00934   -0.02135    0.05463
 14 Pd    0.04548   -0.00624   -0.00070
 15 Pd    0.02524   -0.01120   -0.00965
 16 Au   -0.01622   -0.01353   -0.01675
 17 Au    0.00230    0.02358   -0.02142
 18 Pd   -0.02855    0.01577    0.03718
 19 Pd   -0.02211    0.01733    0.00334
 20 Pd   -0.01242    0.00056   -0.00097
 21 Pd   -0.00458   -0.02052    0.00176
 22 Pd    0.01356    0.01070    0.01409
 23 Au    0.00953   -0.00395    0.00351
 24 Au    0.00200   -0.00638    0.00326
 25 Au    0.00483    0.01239    0.00831
 26 Pd    0.03107   -0.01095    0.04629
 27 Pd   -0.03184   -0.02018    0.02075
 28 Pd    0.02762    0.02013    0.01535
 29 Pd   -0.01333   -0.02575    0.02050
 30 Au    0.01922    0.01393    0.01831
 31 Pd    0.00871   -0.00845    0.00904
 32 Pd   -0.04333    0.01719    0.01349
 33 Pd   -0.01465    0.01857   -0.03543
 34 Pd   -0.00245   -0.00075   -0.06622
 35 Pd   -0.02873   -0.03043   -0.03789
 36 Pd    0.02491   -0.02963    0.01353
 37 Pd    0.03659   -0.00809    0.00555
 38 Pd    0.01080   -0.04261   -0.00139
 39 Au   -0.00868    0.00421    0.00093
 40 Pd   -0.02796   -0.01196   -0.04771
 41 Pd    0.01263    0.02965   -0.04888
 42 Pd   -0.00938    0.01686   -0.00919
 43 Pd   -0.01703    0.01952   -0.00620
 44 Pd    0.02317    0.01289   -0.00667
 45 Pd   -0.00435    0.01366   -0.00753
 46 Pd   -0.00952   -0.01126    0.00521
 47 Pd   -0.01661    0.01210    0.00684

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.370546   -0.029072   10.069351    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129318    2.118887   10.086141    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588598    4.035996   10.724951    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.762164    1.828588   10.866180    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.310516    3.687316   11.481955    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.462294    1.454374   11.471578    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959093    3.313446   12.508017    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178060    1.118587   12.515568    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692901    2.930261   13.291294    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900661    0.734111   13.292585    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378406    2.564271   14.056281    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.557722    0.364552   14.077848    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079861    2.207858   14.935907    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281211    0.003370   14.951672    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783369    1.864966   15.731615    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559157    4.052023   15.725089    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.494605    1.438056   16.539692    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.312374    3.661745   16.532789    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207543    1.082965   17.516480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013016    3.292935   17.467299    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912649    0.745911   18.178797    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676259    2.940618   18.192743    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.540388    0.357060   18.932564    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.347080    2.598257   19.074191    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.821922    4.381986   10.003803    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.655454    6.623912    9.973225    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184306    8.420935   10.877058    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396553    6.248158   10.835989    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.818348    8.064558   11.568194    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066342    5.902614   11.580926    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.547721    7.697187   12.499561    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.738431    5.497432   12.490842    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297818    7.316162   13.293754    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500457    5.109460   13.293353    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.989467    6.953392   14.076938    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192105    4.779066   14.066694    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661523    6.584338   14.959128    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873242    4.399079   14.942309    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.356945    6.230567   15.725399    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.175258    8.436543   15.744834    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.114609    5.841951   16.512565    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901236    8.031355   16.518098    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783713    5.481103   17.475243    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578913    7.659352   17.468148    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.474578    5.142004   18.184367    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273248    7.311026   18.171344    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.179098    4.813263   18.927486    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.944403    6.985317   18.887212    ( 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 09:11:30  -138.250096  -2.51
iter:   2 09:12:58  -139.090606  -2.99  -2.69
iter:   3 09:14:24  -138.177373  -3.31  -2.26
iter:   4 09:15:49  -138.121723  -4.20  -2.78
iter:   5 09:17:13  -138.113943c -4.61  -3.15
iter:   6 09:18:38  -138.112025c -4.77  -3.27
iter:   7 09:19:57  -138.111059c -4.82  -3.38
iter:   8 09:21:17  -138.111195c -5.17  -3.54
iter:   9 09:22:37  -138.110431c -5.43  -3.65
iter:  10 09:23:57  -138.114069c -5.54  -3.71
iter:  11 09:25:17  -138.110617c -5.72  -3.55
iter:  12 09:26:35  -138.110813c -6.10  -3.95
iter:  13 09:27:52  -138.110497c -6.37  -4.04c
iter:  14 09:29:06  -138.110397c -6.40  -4.15c
iter:  15 09:30:16  -138.110229c -6.59  -4.32c
iter:  16 09:32:05  -138.110645c -6.91  -4.44c
iter:  17 09:33:46  -138.110187c -7.09  -4.23c
iter:  18 09:35:08  -138.110295c -7.32  -4.50c
iter:  19 09:36:34  -138.110277c -7.47c -4.60c

Converged after 19 iterations.

Dipole moment: (-153.478191, 1.554224, 0.020780) |e|*Ang

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

Kinetic:       -242.163786
Potential:      +36.876158
External:        +0.000000
XC:             +71.901206
Entropy (-ST):   -2.635706
Local:           -3.406002
--------------------------
Free energy:   -139.428130
Extrapolated:  -138.110277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43510    1.48301
  0   358     -0.41534    1.40373
  0   359     -0.40340    1.35258
  0   360     -0.36611    1.17994

  1   357     -0.37101    1.20356
  1   358     -0.35571    1.12923
  1   359     -0.34325    1.06757
  1   360     -0.32338    0.96832


Fermi level: -0.32972

No gap

Forces in eV/Ang:
  0 Pd   -0.00975   -0.00160   -0.00657
  1 Pd   -0.00145    0.00741    0.00481
  2 Au    0.00332   -0.01220   -0.01098
  3 Pd    0.00273   -0.01415   -0.00139
  4 Au    0.00253   -0.01170   -0.00273
  5 Au    0.01624    0.00381    0.00214
  6 Pd    0.00252   -0.02592   -0.00800
  7 Pd    0.03757   -0.02047   -0.00709
  8 Pd   -0.01881    0.00954    0.01790
  9 Pd    0.00910    0.01128    0.00745
 10 Pd    0.00869    0.00165    0.04673
 11 Pd    0.00689    0.00340   -0.00005
 12 Pd    0.00643    0.00108    0.00925
 13 Pd   -0.00185   -0.00475    0.00683
 14 Pd    0.00291   -0.00148   -0.00522
 15 Pd    0.01319   -0.01115   -0.01459
 16 Au   -0.00685    0.00671   -0.00731
 17 Au   -0.00214    0.00481   -0.00730
 18 Pd   -0.00858    0.00575   -0.00263
 19 Pd    0.01003    0.00990   -0.02149
 20 Pd   -0.01394    0.00437   -0.00485
 21 Pd   -0.02608    0.01581   -0.01458
 22 Pd    0.01235   -0.00434    0.00928
 23 Au    0.01924   -0.01302    0.00390
 24 Au   -0.00129    0.00043    0.00599
 25 Au   -0.00548    0.00152   -0.00105
 26 Pd   -0.00237    0.00231    0.03271
 27 Pd    0.01869   -0.01326    0.00687
 28 Pd    0.01167    0.01634    0.03153
 29 Pd   -0.01583   -0.01826    0.02921
 30 Au    0.01310    0.01248    0.01269
 31 Pd   -0.01072    0.00006   -0.00031
 32 Pd   -0.00133   -0.00736    0.00788
 33 Pd   -0.01703    0.01153    0.01243
 34 Pd   -0.00497    0.00307   -0.00983
 35 Pd   -0.00065   -0.00994    0.00373
 36 Pd   -0.00476    0.00788   -0.02636
 37 Pd   -0.01070   -0.00138   -0.02202
 38 Pd    0.00740   -0.00521   -0.00886
 39 Au    0.01258   -0.00920    0.00789
 40 Pd    0.00513    0.02735    0.00974
 41 Pd   -0.02962   -0.00980    0.00988
 42 Pd   -0.00639    0.00674   -0.04102
 43 Pd   -0.00778   -0.00823   -0.02048
 44 Pd   -0.01705    0.02437   -0.00935
 45 Pd   -0.00567    0.01340    0.00018
 46 Pd    0.00388   -0.00767    0.00755
 47 Pd   -0.00250    0.00400   -0.02550

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    41.834    41.834   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    136.239   136.239   1.1% |
Hamiltonian:                                28.924     0.117   0.0% |
 Atomic:                                     9.136     7.887   0.1% |
  XC Correction:                             1.249     1.249   0.0% |
 Calculate atomic Hamiltonians:             13.331    13.331   0.1% |
 Communicate:                                0.006     0.006   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.082     0.082   0.0% |
 XC 3D grid:                                 6.250     6.250   0.1% |
LCAO initialization:                       117.732     0.331   0.0% |
 LCAO eigensolver:                           6.610     0.003   0.0% |
  Calculate projections:                     0.073     0.073   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.230     0.230   0.0% |
  Orbital Layouts:                           0.400     0.400   0.0% |
  Potential matrix:                          5.814     5.814   0.0% |
  Sum over cells:                            0.056     0.056   0.0% |
 LCAO to grid:                             109.442   109.442   0.9% |
 Set positions (LCAO WFS):                   1.350     0.290   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.743     0.743   0.0% |
  ST tci:                                    0.250     0.250   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.860     0.860   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                               11986.967  1069.967   8.7% |--|
 Davidson:                                9463.136  1731.478  14.0% |-----|
  Apply H:                                 953.412   936.675   7.6% |--|
   HMM T:                                   16.737    16.737   0.1% |
  Subspace diag:                          1651.479     0.043   0.0% |
   calc_h_matrix:                         1242.756   270.335   2.2% ||
    Apply H:                               972.421   954.089   7.7% |--|
     HMM T:                                 18.332    18.332   0.1% |
   diagonalize:                             30.418    30.418   0.2% |
   rotate_psi:                             378.262   378.262   3.1% ||
  calc. matrices:                         3575.449  1631.287  13.2% |----|
   Apply H:                               1944.162  1909.850  15.4% |-----|
    HMM T:                                  34.312    34.312   0.3% |
  diagonalize:                             812.492   812.492   6.6% |--|
  rotate_psi:                              738.826   738.826   6.0% |-|
 Density:                                  898.669     0.008   0.0% |
  Atomic density matrices:                   2.652     2.652   0.0% |
  Mix:                                     333.588   333.588   2.7% ||
  Multipole moments:                         0.151     0.151   0.0% |
  Pseudo density:                          562.269   562.262   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              522.666     2.321   0.0% |
  Atomic:                                  123.735    89.901   0.7% |
   XC Correction:                           33.834    33.834   0.3% |
  Calculate atomic Hamiltonians:           262.207   262.207   2.1% ||
  Communicate:                               1.067     1.067   0.0% |
  Poisson:                                   1.163     1.163   0.0% |
  XC 3D grid:                              132.173   132.173   1.1% |
 Orthonormalize:                            32.528     0.003   0.0% |
  calc_s_matrix:                             5.232     5.232   0.0% |
  inverse-cholesky:                          1.414     1.414   0.0% |
  projections:                              17.383    17.383   0.1% |
  rotate_psi_s:                              8.496     8.496   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      56.290    56.290   0.5% |
-------------------------------------------------------------------
Total:                                             12368.889 100.0%

Memory usage: 1.35 GiB
Date: Fri Mar 24 09:37:03 2023
