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

User:   lacmarco@node251.cluster
Date:   Wed Mar 22 23:39:36 2023
Arch:   x86_64
Pid:    63016
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: 224.73 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             Au        
                   Au             Pd              
             Pd     Pd      Au     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            PAu                
          Pd             Pd             Au        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Au             Pd          
                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 Au     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 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Pd    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 Au     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 Au     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 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     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 23:43:09  -177.962659
iter:   2 23:44:23  -165.646173  -1.29  -1.20
iter:   3 23:45:37  -160.827259  -1.55  -1.27
iter:   4 23:46:50  -197.532516  -0.81  -1.30
iter:   5 23:48:04  -152.194329  -0.86  -1.27
iter:   6 23:49:29  -143.053850  -1.72  -1.71
iter:   7 23:50:44  -140.202028  -2.29  -1.79
iter:   8 23:52:00  -137.980878  -1.94  -1.86
iter:   9 23:53:15  -138.068722  -2.29  -2.00
iter:  10 23:54:30  -138.087141c -2.90  -2.08
iter:  11 23:55:46  -137.540938  -3.09  -2.07
iter:  12 23:57:08  -137.313511  -2.78  -2.18
iter:  13 23:58:32  -137.278778c -3.14  -2.38
iter:  14 23:59:48  -137.260325c -3.84  -2.50
iter:  15 00:01:05  -137.226231c -3.56  -2.60
iter:  16 00:02:21  -137.203872c -3.48  -2.71
iter:  17 00:03:37  -137.204608c -4.20  -2.99
iter:  18 00:04:54  -137.209992c -4.71  -3.01
iter:  19 00:06:11  -137.202862c -4.78  -2.94
iter:  20 00:07:27  -137.197971c -4.63  -3.06
iter:  21 00:08:44  -137.197557c -4.92  -3.25
iter:  22 00:10:00  -137.197000c -5.51  -3.37
iter:  23 00:11:17  -137.197136c -5.65  -3.43
iter:  24 00:12:33  -137.197313c -5.28  -3.50
iter:  25 00:13:50  -137.197813c -5.65  -3.50
iter:  26 00:15:07  -137.196683c -5.94  -3.60
iter:  27 00:16:31  -137.196426c -6.09  -3.71
iter:  28 00:18:09  -137.196125c -5.83  -3.89
iter:  29 00:19:26  -137.196302c -6.72  -4.17c
iter:  30 00:20:44  -137.196192c -7.14  -4.26c
iter:  31 00:22:07  -137.196360c -6.71  -4.36c
iter:  32 00:23:24  -137.196248c -7.34  -4.45c
iter:  33 00:24:41  -137.196315c -7.67c -4.53c

Converged after 33 iterations.

Dipole moment: (-156.484493, 0.920417, -0.136738) |e|*Ang

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

Kinetic:       -229.583335
Potential:      +30.891584
External:        +0.000000
XC:             +65.996940
Entropy (-ST):   -2.573622
Local:           -3.214693
--------------------------
Free energy:   -138.483126
Extrapolated:  -137.196315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40857    1.54470
  0   355     -0.38733    1.46576
  0   356     -0.35454    1.32807
  0   357     -0.31908    1.16195

  1   354     -0.33875    1.25591
  1   355     -0.32891    1.20939
  1   356     -0.31280    1.13124
  1   357     -0.28539    0.99492


Fermi level: -0.28641

No gap

Forces in eV/Ang:
  0 Pd    0.12174   -0.01446    0.31867
  1 Pd    0.08059   -0.21983    0.22717
  2 Pd   -0.19713   -0.03695   -0.10550
  3 Pd    0.08343   -0.06047    0.06103
  4 Au   -0.10890   -0.07758   -0.81422
  5 Pd   -0.18389    0.02869   -0.29269
  6 Au    0.10084   -0.07689   -0.26148
  7 Pd    0.00079   -0.12265   -0.05807
  8 Pd    0.16877   -0.27995   -0.03611
  9 Pd    0.10953   -0.22070    0.07653
 10 Pd   -0.01019   -0.22686    0.30800
 11 Pd   -0.12160    0.10818    0.12739
 12 Pd   -0.16776   -0.23892    0.09234
 13 Pd    0.10692    0.18193   -0.08442
 14 Pd    0.00517   -0.12816   -0.01017
 15 Pd   -0.01048   -0.14409   -0.00567
 16 Pd    0.08154    0.14773   -0.13989
 17 Pd    0.00048   -0.41463   -0.19552
 18 Pd    0.18942    0.05816    0.15931
 19 Pd    0.15933   -0.37826    0.33613
 20 Pd   -0.19420    0.18400   -0.19159
 21 Pd   -0.11151    0.00053   -0.13210
 22 Au   -0.05084    0.20273    0.17435
 23 Pd   -0.01152   -0.02610   -0.30692
 24 Pd    0.17547    0.03404    0.33234
 25 Pd    0.00514   -0.11166    0.29691
 26 Pd   -0.00943    0.00744    0.12104
 27 Pd    0.07352    0.15042   -0.16821
 28 Pd   -0.21103    0.04994   -0.28185
 29 Pd    0.01953    0.34713   -0.33193
 30 Au   -0.12300    0.26326   -0.17334
 31 Pd   -0.16725    0.10271   -0.28871
 32 Pd    0.32950    0.11592    0.06037
 33 Au   -0.02945   -0.11090    0.19808
 34 Pd   -0.03762    0.24670   -0.12323
 35 Pd   -0.09977    0.09409    0.17295
 36 Pd   -0.11780    0.08854   -0.02142
 37 Au    0.20038   -0.02577    0.03497
 38 Pd    0.01142    0.13914   -0.21896
 39 Pd   -0.09858    0.21443   -0.14310
 40 Au   -0.04064    0.08561   -0.22279
 41 Pd    0.03015    0.13595   -0.27978
 42 Pd    0.17726   -0.20465    0.29028
 43 Au    0.15657    0.02409    0.42790
 44 Au   -0.28822   -0.09058    0.38136
 45 Pd   -0.06636    0.32297    0.00889
 46 Au    0.01725   -0.22337    0.32713
 47 Au    0.05668    0.09541    0.34252

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293060   -0.001446   10.031867    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084131    2.176662   10.022717    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.568393    4.027154   10.808837    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801263    1.826157   10.825489    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.269996    3.656651   11.557352    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467311    1.468633   11.609504    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.983749    3.290279   12.432012    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178558    1.087058   12.452353    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707391    2.903532   13.273935    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906280    0.710812   13.285199    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382274    2.542400   14.127733    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575947    0.377259   14.109672    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059296    2.174753   14.925554    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291578    0.018193   14.907878    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793438    1.819388   15.734690    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587059    4.016440   15.735139    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493854    1.480536   16.541104    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280934    3.622946   16.535541    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197421    1.105139   17.390410    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989598    3.260142   17.408092    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875908    0.751282   18.174708    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679362    2.931579   18.180656    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.583023    0.386714   19.030688    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382140    2.562476   18.982561    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888805    4.400694   10.033234    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666958    6.584769   10.029691    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177536    8.428883   10.831490    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390645    6.244536   10.802566    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850155    8.066693   11.610588    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078025    5.897766   11.605580    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.551737    7.721584   12.440826    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752126    5.506884   12.429289    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.313836    7.340408   13.283584    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.482755    5.119082   13.297354    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969903    6.987046   14.084611    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168502    4.773140   14.114228    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654664    6.604789   14.914178    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.891296    4.394713   14.919817    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384434    6.243409   15.713810    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168621    8.449582   15.721396    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.072008    5.871615   16.532814    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.874273    8.075293   16.527115    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786578    5.476148   17.403507    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.579694    7.697666   17.417269    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.456877    5.121114   18.232002    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274250    7.361113   18.194755    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.180204    4.741394   19.045966    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.979333    6.971917   19.047505    ( 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 00:26:32  -146.925061  -1.44
iter:   2 00:28:02  -189.108171  -1.11  -1.76
iter:   3 00:29:21  -142.752436  -1.74  -1.43
iter:   4 00:30:45  -138.055085  -2.16  -1.99
iter:   5 00:32:02  -137.716583  -2.97  -2.38
iter:   6 00:33:20  -137.702858c -3.10  -2.50
iter:   7 00:34:37  -137.647016c -3.60  -2.48
iter:   8 00:36:04  -137.525541c -3.64  -2.57
iter:   9 00:37:22  -137.505585c -3.92  -2.79
iter:  10 00:38:45  -137.505483c -4.19  -2.94
iter:  11 00:40:11  -137.497691c -4.69  -3.01
iter:  12 00:41:26  -137.496688c -4.97  -3.10
iter:  13 00:42:43  -137.498257c -4.65  -3.18
iter:  14 00:44:14  -137.496392c -4.89  -3.17
iter:  15 00:45:28  -137.493801c -5.14  -3.34
iter:  16 00:46:34  -137.494209c -5.45  -3.44
iter:  17 00:47:49  -137.493479c -5.62  -3.55
iter:  18 00:49:09  -137.493072c -5.61  -3.56
iter:  19 00:50:27  -137.492855c -5.89  -3.80
iter:  20 00:51:44  -137.493136c -6.01  -3.85
iter:  21 00:53:18  -137.492776c -6.43  -3.92
iter:  22 00:54:35  -137.493119c -6.35  -4.01c
iter:  23 00:55:52  -137.492782c -6.63  -4.04c
iter:  24 00:57:17  -137.492913c -6.83  -4.16c
iter:  25 00:58:34  -137.492843c -7.05  -4.22c
iter:  26 00:59:51  -137.492926c -7.27  -4.30c
iter:  27 01:01:09  -137.492818c -7.24  -4.34c
iter:  28 01:02:26  -137.492969c -7.29  -4.40c
iter:  29 01:03:43  -137.492861c -7.50c -4.47c

Converged after 29 iterations.

Dipole moment: (-155.837785, 0.443888, -0.135528) |e|*Ang

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

Kinetic:       -238.746191
Potential:      +38.550408
External:        +0.000000
XC:             +67.199640
Entropy (-ST):   -2.570712
Local:           -3.211362
--------------------------
Free energy:   -138.778217
Extrapolated:  -137.492861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40863    1.52238
  0   355     -0.39080    1.45458
  0   356     -0.35574    1.30513
  0   357     -0.32383    1.15435

  1   354     -0.34388    1.25043
  1   355     -0.33011    1.18488
  1   356     -0.31817    1.12663
  1   357     -0.29339    1.00340


Fermi level: -0.29271

No gap

Forces in eV/Ang:
  0 Pd    0.08752    0.01109    0.11374
  1 Pd    0.11024   -0.19968    0.05578
  2 Pd   -0.04555    0.00975   -0.00616
  3 Pd    0.04878   -0.08683   -0.00148
  4 Au   -0.08855    0.04501   -0.33147
  5 Pd   -0.08310    0.05225   -0.16642
  6 Au   -0.11752    0.02688    0.15484
  7 Pd   -0.01856    0.08166    0.04823
  8 Pd    0.04731   -0.08692   -0.02833
  9 Pd    0.03189    0.04266    0.00819
 10 Pd    0.05894   -0.04386   -0.16730
 11 Pd    0.02548    0.00510   -0.04870
 12 Pd    0.06129    0.04135   -0.08590
 13 Pd   -0.04465   -0.04896    0.01928
 14 Pd   -0.04087   -0.00655   -0.04790
 15 Pd    0.02322    0.00335    0.05560
 16 Pd    0.02318   -0.12087    0.04911
 17 Pd    0.06866    0.01768    0.05985
 18 Pd    0.03243   -0.01179    0.14781
 19 Pd    0.00990   -0.01542    0.15228
 20 Pd   -0.00021   -0.03330   -0.05965
 21 Pd   -0.04864   -0.07016   -0.05757
 22 Au   -0.11291    0.13315   -0.00542
 23 Pd   -0.01619   -0.02696   -0.20513
 24 Pd    0.07933    0.00524    0.08880
 25 Pd    0.03206   -0.05190    0.11982
 26 Pd    0.01212    0.03329    0.03694
 27 Pd    0.00983    0.03385    0.02964
 28 Pd   -0.08405    0.07422   -0.20107
 29 Pd   -0.06266    0.06880   -0.17801
 30 Au   -0.06673    0.01153    0.12783
 31 Pd   -0.05068    0.06624    0.05116
 32 Pd    0.00418   -0.02467   -0.03922
 33 Au    0.00946   -0.02525   -0.12978
 34 Pd    0.05749   -0.00102   -0.09805
 35 Pd    0.04035   -0.11743   -0.19036
 36 Pd   -0.01511    0.09737    0.01518
 37 Au   -0.01088   -0.06691   -0.03941
 38 Pd   -0.09335    0.07394    0.08168
 39 Pd   -0.03444    0.05039   -0.00562
 40 Au    0.03343   -0.01932    0.18599
 41 Pd    0.06472   -0.01013    0.07591
 42 Pd   -0.06000   -0.00673    0.15464
 43 Au    0.00121    0.05929    0.19328
 44 Au    0.06911   -0.01703    0.16459
 45 Pd    0.07657    0.01245   -0.00478
 46 Au   -0.00125   -0.03221   -0.03424
 47 Au   -0.02913    0.07114    0.01501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306148   -0.000469   10.052531    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098960    2.148119   10.034465    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.558535    4.027461   10.805708    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808913    1.814545   10.826704    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.257079    3.660189   11.499739    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453328    1.475445   11.583223    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.972194    3.291696   12.444308    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176388    1.093890   12.456715    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716811    2.886911   13.269773    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912533    0.710814   13.287907    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388990    2.532063   14.115028    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576181    0.380325   14.106833    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062700    2.174186   14.917532    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288750    0.016565   14.908228    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788738    1.815698   15.728812    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589557    4.013553   15.741564    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498442    1.469654   16.543707    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289038    3.615587   16.538143    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205557    1.105074   17.411461    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994393    3.249710   17.433696    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871461    0.751547   18.163314    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671090    2.923322   18.170862    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.568557    0.407026   19.034020    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379969    2.558704   18.951393    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.902152    4.402087   10.051268    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670854    6.576109   10.050575    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178750    8.432976   10.838601    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393479    6.251951   10.802228    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.835442    8.076578   11.580470    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071084    5.913781   11.577039    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.541071    7.728939   12.451946    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742343    5.517031   12.428744    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.321834    7.340140   13.280336    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.483200    5.113580   13.286569    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975822    6.992543   14.070247    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170986    4.761442   14.095729    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.650201    6.618282   14.915479    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.894577    4.386240   14.915968    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373692    6.255292   15.718451    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.162317    8.460405   15.717474    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.075022    5.871287   16.549662    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882587    8.077195   16.529691    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783543    5.470694   17.428345    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.583402    7.705203   17.449796    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.458460    5.117043   18.260087    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281763    7.369936   18.194393    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.180449    4.732510   19.049380    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.977190    6.982475   19.057075    ( 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 01:05:36  -140.532647  -1.94
iter:   2 01:06:45  -156.487567  -1.63  -2.03
iter:   3 01:08:01  -139.078282  -2.15  -1.68
iter:   4 01:09:18  -137.702957  -2.71  -2.25
iter:   5 01:10:34  -137.636576  -3.43  -2.70
iter:   6 01:11:51  -137.629621c -3.76  -2.79
iter:   7 01:13:13  -137.599656c -4.31  -2.88
iter:   8 01:14:52  -137.588608c -4.39  -3.01
iter:   9 01:16:18  -137.586541c -4.55  -3.20
iter:  10 01:17:34  -137.585424c -5.09  -3.33
iter:  11 01:18:51  -137.584874c -5.09  -3.44
iter:  12 01:20:07  -137.585694c -5.36  -3.60
iter:  13 01:21:23  -137.585356c -5.72  -3.68
iter:  14 01:22:39  -137.584905c -5.76  -3.54
iter:  15 01:23:55  -137.584323c -5.88  -3.84
iter:  16 01:25:13  -137.584254c -6.12  -3.98
iter:  17 01:26:30  -137.584189c -6.43  -4.09c
iter:  18 01:27:47  -137.584162c -6.52  -4.16c
iter:  19 01:29:05  -137.584015c -6.60  -4.27c
iter:  20 01:30:22  -137.584228c -6.97  -4.18c
iter:  21 01:31:50  -137.584092c -7.29  -4.30c
iter:  22 01:33:07  -137.584131c -7.35  -4.48c
iter:  23 01:34:24  -137.584133c -7.45c -4.60c

Converged after 23 iterations.

Dipole moment: (-155.471950, 0.726214, -0.132459) |e|*Ang

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

Kinetic:       -240.680192
Potential:      +40.030191
External:        +0.000000
XC:             +67.581041
Entropy (-ST):   -2.560014
Local:           -3.235165
--------------------------
Free energy:   -138.864140
Extrapolated:  -137.584133

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41191    1.51056
  0   355     -0.39434    1.44274
  0   356     -0.35794    1.28548
  0   357     -0.32821    1.14401

  1   354     -0.35046    1.25080
  1   355     -0.33389    1.17169
  1   356     -0.32154    1.11118
  1   357     -0.30049    1.00639


Fermi level: -0.29921

No gap

Forces in eV/Ang:
  0 Pd    0.02623   -0.00855    0.04646
  1 Pd    0.11736   -0.08174    0.01453
  2 Pd   -0.01041    0.01175   -0.00508
  3 Pd   -0.03499    0.01751   -0.02519
  4 Au    0.00037    0.02067   -0.19699
  5 Pd    0.02088   -0.00395   -0.10850
  6 Au   -0.06093    0.04719    0.00805
  7 Pd   -0.04931    0.06316    0.06028
  8 Pd   -0.00959    0.05361   -0.00848
  9 Pd   -0.00893    0.05800   -0.02022
 10 Pd    0.02964    0.04758   -0.14614
 11 Pd    0.02292   -0.00937   -0.05820
 12 Pd    0.02257    0.04796    0.02042
 13 Pd   -0.02102   -0.03816    0.07656
 14 Pd    0.00534    0.01852   -0.03220
 15 Pd    0.05031    0.05131    0.01661
 16 Pd    0.01289   -0.08322   -0.05060
 17 Pd    0.05382    0.09961   -0.05225
 18 Pd   -0.00308   -0.01740    0.03989
 19 Pd   -0.02690    0.07525    0.02764
 20 Pd    0.04205   -0.07350    0.00315
 21 Pd   -0.00535    0.00007   -0.03365
 22 Au   -0.09637    0.04941    0.02434
 23 Pd   -0.01969   -0.02300   -0.05448
 24 Pd   -0.00819   -0.05469    0.03574
 25 Pd    0.05020    0.00761    0.03622
 26 Pd    0.00564    0.01213   -0.00446
 27 Pd   -0.03443    0.02056    0.03380
 28 Pd    0.02329    0.01700   -0.11861
 29 Pd   -0.03126   -0.05392   -0.10318
 30 Au   -0.02919    0.00199    0.08860
 31 Pd   -0.02513    0.00895    0.14528
 32 Pd   -0.07106   -0.05300    0.00470
 33 Au    0.00737   -0.00472   -0.04199
 34 Pd    0.00208   -0.07654    0.01549
 35 Pd   -0.00563    0.00122   -0.07673
 36 Pd    0.00649   -0.03126    0.08596
 37 Au   -0.01018    0.04634    0.07181
 38 Pd   -0.02666   -0.03911    0.06287
 39 Pd    0.01782   -0.07510   -0.00230
 40 Au    0.02614   -0.03657   -0.02361
 41 Pd    0.01430   -0.06277    0.07125
 42 Pd   -0.02868    0.02993    0.04425
 43 Au   -0.02428   -0.02110    0.12816
 44 Au    0.04223    0.04330    0.04791
 45 Pd    0.05185   -0.07172    0.01367
 46 Au    0.01050    0.01600   -0.02754
 47 Au   -0.02536    0.05331    0.00493

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.316058   -0.001529   10.070435    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.122134    2.123522   10.043487    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551144    4.028818   10.802586    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807595    1.812211   10.824241    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.251222    3.663489   11.440990    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449142    1.477644   11.554688    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.960520    3.298076   12.446674    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168515    1.103944   12.466257    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720820    2.885347   13.266634    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914794    0.716509   13.286879    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395528    2.532504   14.093162    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578099    0.381372   14.098972    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065135    2.178010   14.918744    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286007    0.012685   14.918373    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787900    1.815506   15.721956    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597575    4.018183   15.746175    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502920    1.455571   16.535641    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299687    3.622320   16.529165    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210298    1.103246   17.426625    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994146    3.252276   17.450854    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.873595    0.743268   18.157399    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666028    2.920403   18.160928    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.548900    0.423827   19.040826    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376219    2.553730   18.928740    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.907839    4.395106   10.066857    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679542    6.572777   10.066818    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179881    8.436271   10.841951    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390411    6.259373   10.804947    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.831017    8.083148   11.549245    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064345    5.915899   11.547994    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.531580    7.735026   12.466580    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.733217    5.523172   12.446009    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.318417    7.333804   13.280590    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.484064    5.109601   13.279076    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977771    6.986445   14.065884    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169850    4.758598   14.080179    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.648124    6.619642   14.928081    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.896701    4.389599   14.925381    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366166    6.255560   15.726519    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161453    8.456016   15.714016    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.079371    5.866932   16.549548    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887970    8.070463   16.537497    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780472    5.470594   17.447072    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.583113    7.705131   17.485023    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.461624    5.120746   18.281598    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291110    7.366639   18.196344    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.182259    4.728956   19.050582    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.973457    6.995072   19.065335    ( 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 01:36:23  -138.683988  -2.18
iter:   2 01:37:41  -143.870103  -2.11  -2.22
iter:   3 01:38:56  -138.257581  -2.47  -1.92
iter:   4 01:40:32  -137.676463  -3.31  -2.42
iter:   5 01:42:02  -137.659871  -3.78  -2.95
iter:   6 01:43:18  -137.642805c -4.34  -2.94
iter:   7 01:44:33  -137.638454c -4.67  -3.17
iter:   8 01:45:49  -137.636496c -4.74  -3.25
iter:   9 01:47:05  -137.634940c -5.00  -3.38
iter:  10 01:48:31  -137.636177c -5.25  -3.51
iter:  11 01:49:46  -137.634915c -5.53  -3.58
iter:  12 01:51:14  -137.634998c -5.60  -3.60
iter:  13 01:52:30  -137.634877c -6.00  -3.84
iter:  14 01:54:06  -137.635064c -6.00  -3.92
iter:  15 01:55:24  -137.634551c -6.33  -4.00
iter:  16 01:56:43  -137.634704c -6.55  -4.14c
iter:  17 01:58:02  -137.634371c -6.65  -4.14c
iter:  18 01:59:21  -137.634491c -6.99  -4.21c
iter:  19 02:00:45  -137.634389c -7.03  -4.31c
iter:  20 02:02:05  -137.634390c -7.26  -4.46c
iter:  21 02:03:24  -137.634355c -7.28  -4.55c
iter:  22 02:04:45  -137.634440c -7.70c -4.61c

Converged after 22 iterations.

Dipole moment: (-155.343006, 1.007973, -0.127477) |e|*Ang

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

Kinetic:       -242.527093
Potential:      +41.463712
External:        +0.000000
XC:             +67.924845
Entropy (-ST):   -2.549278
Local:           -3.221265
--------------------------
Free energy:   -138.909079
Extrapolated:  -137.634440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41889    1.50700
  0   355     -0.39961    1.43193
  0   356     -0.36280    1.27126
  0   357     -0.33533    1.13997

  1   354     -0.35800    1.24891
  1   355     -0.33966    1.16111
  1   356     -0.32658    1.09684
  1   357     -0.30740    1.00123


Fermi level: -0.30715

No gap

Forces in eV/Ang:
  0 Pd   -0.00715   -0.00617   -0.00223
  1 Pd    0.05229    0.00164   -0.03841
  2 Pd    0.00673    0.01161    0.00353
  3 Pd   -0.01723    0.05047   -0.01160
  4 Au    0.04045   -0.00454   -0.09857
  5 Pd    0.03715   -0.01040   -0.05037
  6 Au   -0.01837    0.03523    0.01922
  7 Pd   -0.01693    0.00863    0.03937
  8 Pd   -0.03837    0.08200   -0.00477
  9 Pd   -0.03222    0.00255   -0.02503
 10 Pd   -0.00786    0.05444   -0.06672
 11 Pd   -0.02159   -0.01371   -0.03835
 12 Pd    0.00959    0.01145    0.05652
 13 Pd    0.01215   -0.01156    0.07722
 14 Pd    0.02405    0.00770   -0.00206
 15 Pd    0.04667    0.01403    0.00631
 16 Pd    0.00561   -0.00192   -0.06787
 17 Pd   -0.01071    0.04084   -0.05152
 18 Pd   -0.00120   -0.01445   -0.02953
 19 Pd   -0.01987    0.03136   -0.02247
 20 Pd    0.00396   -0.00816   -0.00747
 21 Pd    0.02541    0.04440   -0.03304
 22 Au   -0.02822    0.00828    0.02562
 23 Pd   -0.01414    0.00438   -0.00478
 24 Pd   -0.02760   -0.02845   -0.01606
 25 Pd    0.02130    0.01737    0.00840
 26 Pd    0.00293   -0.03945    0.01773
 27 Pd   -0.03904    0.00616    0.02536
 28 Pd    0.04650   -0.03773   -0.01721
 29 Pd    0.00167   -0.05204   -0.02959
 30 Au    0.00103   -0.01571    0.05040
 31 Pd    0.00281   -0.00599    0.07877
 32 Pd   -0.05522   -0.00350    0.00663
 33 Au    0.00079    0.01304   -0.01008
 34 Pd   -0.03661   -0.00019   -0.01113
 35 Pd   -0.01927    0.03764   -0.04779
 36 Pd    0.03585   -0.03578    0.09329
 37 Au   -0.00069   -0.00593    0.06235
 38 Pd    0.00461   -0.05031    0.04217
 39 Pd    0.02885   -0.06628   -0.00972
 40 Au   -0.00028   -0.00192   -0.03314
 41 Pd   -0.00513   -0.03117    0.01935
 42 Pd    0.00628    0.02676    0.02496
 43 Au   -0.02258   -0.01254    0.07670
 44 Au    0.01611    0.01455   -0.00643
 45 Pd    0.00932   -0.07342    0.01085
 46 Au    0.00951    0.02735   -0.01712
 47 Au   -0.01965   -0.01322    0.00831

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320340   -0.002551   10.079391    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.138874    2.111452   10.042823    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.547907    4.030877   10.801482    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806408    1.816731   10.822270    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.252999    3.664168   11.398285    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450460    1.478064   11.534140    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.952770    3.305055   12.452045    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163592    1.108833   12.475274    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718324    2.893298   13.264225    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912022    0.717819   13.283584    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397299    2.538200   14.075859    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575116    0.380430   14.090982    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067494    2.180037   14.926106    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286814    0.010062   14.932351    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790364    1.815590   15.718744    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607039    4.020536   15.749543    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505972    1.449930   16.523683    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302351    3.627723   16.519312    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213344    1.100741   17.430537    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992419    3.254686   17.457622    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.873398    0.740450   18.152102    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666676    2.924677   18.151254    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.536778    0.433761   19.047406    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372707    2.552339   18.915468    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.908179    4.389466   10.072665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685683    6.572569   10.076952    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180824    8.432012   10.847134    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384528    6.263956   10.808987    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.833471    8.081215   11.532253    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061572    5.912604   11.529894    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.526969    7.736234   12.479620    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.729044    5.526062   12.461355    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.311620    7.331909   13.281125    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.484422    5.109222   13.273973    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973873    6.986553   14.059974    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166960    4.761389   14.065817    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.651829    6.617523   14.945405    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.898223    4.387778   14.936363    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.362856    6.250778   15.735295    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164080    8.447639   15.710600    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.080924    5.865688   16.547454    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890272    8.064803   16.542237    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780431    5.473036   17.461086    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.580745    7.704802   17.512730    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.464511    5.122827   18.292448    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296188    7.357295   18.198401    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.184221    4.729901   19.049716    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.969279    6.998542   19.071302    ( 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 02:06:43  -137.876906  -2.50
iter:   2 02:07:59  -137.789380  -2.97  -2.56
iter:   3 02:09:17  -137.667838c -3.71  -2.73
iter:   4 02:10:33  -137.687908c -4.16  -3.09
iter:   5 02:11:49  -137.661409c -4.47  -2.92
iter:   6 02:13:06  -137.656474c -4.72  -3.21
iter:   7 02:14:21  -137.655054c -4.94  -3.40
iter:   8 02:15:37  -137.654578c -5.18  -3.52
iter:   9 02:16:53  -137.655015c -5.38  -3.64
iter:  10 02:18:09  -137.654603c -5.64  -3.78
iter:  11 02:19:25  -137.656080c -5.74  -3.80
iter:  12 02:20:41  -137.654723c -6.19  -3.77
iter:  13 02:21:56  -137.654757c -6.22  -3.95
iter:  14 02:23:12  -137.654706c -6.39  -4.15c
iter:  15 02:24:28  -137.654536c -6.54  -4.26c
iter:  16 02:25:44  -137.654441c -6.87  -4.38c
iter:  17 02:27:00  -137.654466c -7.26  -4.48c
iter:  18 02:28:16  -137.654428c -7.15  -4.53c
iter:  19 02:29:32  -137.654572c -7.46c -4.67c

Converged after 19 iterations.

Dipole moment: (-155.372576, 1.112209, -0.123761) |e|*Ang

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

Kinetic:       -243.994168
Potential:      +42.652218
External:        +0.000000
XC:             +68.176214
Entropy (-ST):   -2.543682
Local:           -3.216995
--------------------------
Free energy:   -138.926413
Extrapolated:  -137.654572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42475    1.50842
  0   355     -0.40334    1.42484
  0   356     -0.36690    1.26487
  0   357     -0.34066    1.13926

  1   354     -0.36307    1.24699
  1   355     -0.34309    1.15114
  1   356     -0.33061    1.08965
  1   357     -0.31217    0.99773


Fermi level: -0.31263

No gap

Forces in eV/Ang:
  0 Pd   -0.01422   -0.00172   -0.01418
  1 Pd    0.00790    0.02389   -0.03085
  2 Pd    0.01438    0.00822   -0.00028
  3 Pd    0.00377    0.02216    0.01792
  4 Au    0.03987   -0.02019   -0.03098
  5 Pd    0.02276   -0.00546    0.00780
  6 Au   -0.00137   -0.00785   -0.00010
  7 Pd    0.00633   -0.00390    0.00004
  8 Pd   -0.02901    0.02935    0.00054
  9 Pd   -0.01899    0.00871   -0.01893
 10 Pd   -0.01959    0.01567   -0.02672
 11 Pd   -0.02731    0.00704   -0.01891
 12 Pd   -0.00530   -0.01283    0.02834
 13 Pd    0.00679    0.00472    0.03626
 14 Pd    0.02507   -0.01790   -0.00688
 15 Pd    0.00850   -0.00328   -0.01900
 16 Pd   -0.00820    0.01002   -0.03016
 17 Pd   -0.01673   -0.00260   -0.02601
 18 Pd   -0.00984   -0.01640   -0.03991
 19 Pd   -0.01026    0.00668   -0.02992
 20 Pd   -0.00369    0.01136   -0.00931
 21 Pd    0.02357    0.02176   -0.01565
 22 Au    0.00026    0.00062    0.00497
 23 Pd   -0.00304    0.00311    0.00555
 24 Pd   -0.01898    0.00336   -0.02252
 25 Pd   -0.00720    0.01090   -0.00800
 26 Pd    0.00367   -0.03163    0.01165
 27 Pd   -0.01745   -0.00985    0.00664
 28 Pd    0.03079   -0.02691    0.02798
 29 Pd    0.01561   -0.03310    0.01147
 30 Au    0.01154    0.00162    0.02507
 31 Pd    0.00544   -0.00989    0.01904
 32 Pd   -0.03347    0.01245    0.01647
 33 Au    0.00262    0.01140    0.01127
 34 Pd   -0.01493    0.00288   -0.00554
 35 Pd   -0.00956    0.03945   -0.00809
 36 Pd    0.01215   -0.01756    0.05578
 37 Au    0.00006    0.01184    0.04015
 38 Pd    0.01657   -0.02105    0.00882
 39 Pd    0.02229   -0.02546   -0.00743
 40 Au    0.00616   -0.00111   -0.04331
 41 Pd   -0.00208    0.00510   -0.00322
 42 Pd    0.00356    0.01826    0.00760
 43 Au   -0.01485    0.02098    0.03436
 44 Au    0.00049   -0.00405   -0.01752
 45 Pd   -0.01320   -0.02022    0.00295
 46 Au    0.00521    0.00387   -0.00697
 47 Au    0.00028   -0.01991    0.01032

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319942   -0.002889   10.080039    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.143849    2.110799   10.039230    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.548870    4.032389   10.801184    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806950    1.819709   10.824215    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.257794    3.662047   11.384159    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453065    1.477800   11.530231    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.950248    3.305477   12.454002    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163306    1.109969   12.477272    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714500    2.897857   13.263671    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909346    0.719737   13.280587    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395589    2.540945   14.067825    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571372    0.381237   14.086674    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067695    2.179156   14.930372    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287395    0.009765   14.939694    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793735    1.813259   15.716827    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609982    4.020705   15.748052    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505606    1.449087   16.518050    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301352    3.628724   16.514595    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212777    1.098048   17.427252    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990792    3.256096   17.456084    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.873053    0.740938   18.149607    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669439    2.927620   18.147124    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.533647    0.436638   19.049149    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371562    2.552209   18.912302    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906349    4.388850   10.071508    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686144    6.573581   10.078576    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181566    8.427548   10.849720    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381287    6.263736   10.810816    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837297    8.078069   11.531202    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062576    5.908105   11.526754    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.527113    7.736788   12.486240    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.728584    5.525769   12.467187    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.305965    7.332832   13.283105    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.484924    5.110418   13.273530    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971787    6.986604   14.057667    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165540    4.766105   14.060813    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.653858    6.615519   14.955842    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.898364    4.388784   14.943329    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.363691    6.247715   15.738648    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167199    8.443118   15.709031    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.082348    5.865042   16.542718    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890921    8.064275   16.543399    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780320    5.475851   17.465640    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.578366    7.707875   17.523580    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.465685    5.122667   18.293352    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296041    7.353071   18.199126    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.185243    4.730325   19.048341    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.968360    6.997282   19.073760    ( 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 02:31:24  -137.870504  -3.20
iter:   2 02:32:40  -141.478214  -2.62  -2.56
iter:   3 02:33:55  -137.729635  -3.06  -1.98
iter:   4 02:35:12  -137.663740  -3.95  -2.90
iter:   5 02:36:28  -137.660420c -4.74  -3.44
iter:   6 02:37:46  -137.659522c -5.27  -3.59
iter:   7 02:39:02  -137.659114c -5.54  -3.72
iter:   8 02:40:21  -137.658893c -5.84  -3.86
iter:   9 02:41:38  -137.659650c -6.19  -3.90
iter:  10 02:42:54  -137.659038c -6.33  -3.90
iter:  11 02:44:09  -137.659126c -6.42  -4.13c
iter:  12 02:45:24  -137.659283c -6.62  -4.26c
iter:  13 02:46:41  -137.659165c -6.99  -4.30c
iter:  14 02:47:56  -137.659114c -7.14  -4.47c
iter:  15 02:49:12  -137.659096c -7.24  -4.62c
iter:  16 02:50:29  -137.658995c -7.54c -4.69c

Converged after 16 iterations.

Dipole moment: (-155.470942, 1.180918, -0.123960) |e|*Ang

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

Kinetic:       -244.416279
Potential:      +42.997943
External:        +0.000000
XC:             +68.248223
Entropy (-ST):   -2.543614
Local:           -3.217075
--------------------------
Free energy:   -138.930802
Extrapolated:  -137.658995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42716    1.51164
  0   355     -0.40487    1.42478
  0   356     -0.36909    1.26787
  0   357     -0.34225    1.13950

  1   354     -0.36416    1.24485
  1   355     -0.34370    1.14656
  1   356     -0.33192    1.08850
  1   357     -0.31333    0.99580


Fermi level: -0.31417

No gap

Forces in eV/Ang:
  0 Pd   -0.00590   -0.00199   -0.00286
  1 Pd    0.00704    0.00189   -0.01928
  2 Pd    0.01203    0.00196    0.00114
  3 Pd    0.00911   -0.00125    0.01083
  4 Au    0.00957   -0.00705   -0.00823
  5 Pd    0.00737    0.00281    0.01409
  6 Au    0.00626   -0.00399    0.00382
  7 Pd    0.00601   -0.01081   -0.01205
  8 Pd   -0.01123    0.01287    0.00370
  9 Pd   -0.01087   -0.00627   -0.00141
 10 Pd   -0.00393   -0.00189   -0.00089
 11 Pd   -0.00844   -0.00090    0.00094
 12 Pd   -0.00692   -0.00494    0.00330
 13 Pd   -0.00471    0.00388    0.00833
 14 Pd    0.00124   -0.00489   -0.00091
 15 Pd   -0.00515   -0.00471   -0.00976
 16 Pd   -0.00563    0.01688   -0.00708
 17 Pd   -0.01084   -0.01304   -0.00871
 18 Pd   -0.00150   -0.00463   -0.01864
 19 Pd    0.00217   -0.00879   -0.01757
 20 Pd   -0.00791    0.00606   -0.00675
 21 Pd    0.00406    0.01143   -0.01056
 22 Au   -0.00401    0.00185   -0.00185
 23 Pd    0.00653    0.00273   -0.00134
 24 Pd   -0.00344    0.00700   -0.00766
 25 Pd   -0.01097    0.00671    0.00106
 26 Pd    0.00247   -0.01159    0.00193
 27 Pd    0.00137   -0.01166    0.00168
 28 Pd    0.00548   -0.00618    0.02452
 29 Pd    0.00315   -0.00788    0.01557
 30 Au    0.00461    0.00189    0.00848
 31 Pd    0.00927   -0.00932   -0.00088
 32 Pd   -0.00495    0.01483    0.01184
 33 Au   -0.00125    0.00141    0.00919
 34 Pd    0.00087    0.01062   -0.00153
 35 Pd   -0.00179    0.00658    0.00649
 36 Pd    0.00471    0.00683    0.02307
 37 Au    0.00204   -0.00615    0.00563
 38 Pd    0.00546    0.00115    0.00989
 39 Pd    0.01106   -0.00329    0.00154
 40 Au   -0.00482    0.00856   -0.00319
 41 Pd   -0.00527    0.00530   -0.00250
 42 Pd    0.00938    0.00748    0.01306
 43 Au    0.00211    0.00369    0.01811
 44 Au   -0.00750    0.00240   -0.01697
 45 Pd   -0.00569   -0.00060   -0.00326
 46 Au    0.00159   -0.00313   -0.01259
 47 Au   -0.00009   -0.01031   -0.00161

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    29.893    29.892   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    140.453   140.453   1.2% |
Hamiltonian:                                18.659     0.116   0.0% |
 Atomic:                                     2.322     0.659   0.0% |
  XC Correction:                             1.663     1.663   0.0% |
 Calculate atomic Hamiltonians:             10.518    10.518   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 5.635     5.635   0.0% |
LCAO initialization:                       125.246     0.495   0.0% |
 LCAO eigensolver:                           8.425     0.002   0.0% |
  Calculate projections:                     0.049     0.049   0.0% |
  DenseAtomicCorrection:                     0.057     0.057   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.661     0.661   0.0% |
  Potential matrix:                          7.608     7.608   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                             114.548   114.548   1.0% |
 Set positions (LCAO WFS):                   1.778     0.393   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.961     0.961   0.0% |
  ST tci:                                    0.335     0.335   0.0% |
  mktci:                                     0.085     0.085   0.0% |
PWDescriptor:                                0.619     0.619   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                               11107.001   569.051   5.0% |-|
 Davidson:                                9245.590  1853.524  16.2% |-----|
  Apply H:                                 905.893   891.559   7.8% |--|
   HMM T:                                   14.334    14.334   0.1% |
  Subspace diag:                          1572.890     0.041   0.0% |
   calc_h_matrix:                         1138.694   256.781   2.2% ||
    Apply H:                               881.913   867.176   7.6% |--|
     HMM T:                                 14.737    14.737   0.1% |
   diagonalize:                             36.123    36.123   0.3% |
   rotate_psi:                             398.032   398.032   3.5% ||
  calc. matrices:                         3367.482  1597.395  13.9% |-----|
   Apply H:                               1770.087  1741.669  15.2% |-----|
    HMM T:                                  28.418    28.418   0.2% |
  diagonalize:                             767.790   767.790   6.7% |--|
  rotate_psi:                              778.011   778.011   6.8% |--|
 Density:                                  801.320     0.008   0.0% |
  Atomic density matrices:                   3.579     3.579   0.0% |
  Mix:                                     305.510   305.510   2.7% ||
  Multipole moments:                         0.150     0.150   0.0% |
  Pseudo density:                          492.072   492.065   4.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              458.061     2.273   0.0% |
  Atomic:                                   75.559    37.994   0.3% |
   XC Correction:                           37.565    37.565   0.3% |
  Calculate atomic Hamiltonians:           250.568   250.568   2.2% ||
  Communicate:                               0.890     0.890   0.0% |
  Poisson:                                   1.112     1.112   0.0% |
  XC 3D grid:                              127.658   127.658   1.1% |
 Orthonormalize:                            32.979     0.003   0.0% |
  calc_s_matrix:                             5.386     5.386   0.0% |
  inverse-cholesky:                          0.461     0.461   0.0% |
  projections:                              18.392    18.392   0.2% |
  rotate_psi_s:                              8.738     8.738   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      52.778    52.778   0.5% |
-------------------------------------------------------------------
Total:                                             11474.687 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 02:50:51 2023
