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

User:   lacmarco@node027.cluster
Date:   Fri Mar 24 06:04:43 2023
Arch:   x86_64
Pid:    68682
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: 224.48 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             Au        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Au          
                PPd            PAu                
          Pd             Au             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                PPd    Au       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 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 Au     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 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 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 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 Au    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 06:08:46  -177.122551
iter:   2 06:09:58  -165.052519  -1.33  -1.21
iter:   3 06:11:11  -166.958986  -1.41  -1.27
iter:   4 06:12:24  -185.793048  -0.86  -1.28
iter:   5 06:13:36  -157.213309  -0.74  -1.30
iter:   6 06:14:48  -143.177920  -1.75  -1.72
iter:   7 06:15:49  -138.952069  -1.90  -1.80
iter:   8 06:16:51  -139.012726  -2.27  -1.84
iter:   9 06:17:54  -138.668467c -2.53  -1.90
iter:  10 06:18:58  -137.323422  -2.48  -1.94
iter:  11 06:20:00  -137.203287  -2.67  -2.08
iter:  12 06:21:03  -137.141352c -2.93  -2.23
iter:  13 06:22:07  -137.036704c -3.43  -2.31
iter:  14 06:23:10  -136.998497c -3.30  -2.44
iter:  15 06:24:09  -136.950845c -3.51  -2.49
iter:  16 06:25:09  -137.138210c -3.75  -2.65
iter:  17 06:26:11  -136.880918c -3.55  -2.45
iter:  18 06:27:13  -136.868663c -3.78  -2.96
iter:  19 06:28:13  -136.867022c -4.60  -3.10
iter:  20 06:29:15  -136.865624c -4.94  -3.16
iter:  21 06:30:15  -136.864562c -4.74  -3.25
iter:  22 06:31:17  -136.865803c -5.70  -3.41
iter:  23 06:32:20  -136.864598c -5.57  -3.35
iter:  24 06:33:22  -136.864410c -5.21  -3.47
iter:  25 06:34:26  -136.864528c -5.78  -3.65
iter:  26 06:35:29  -136.864318c -6.27  -3.84
iter:  27 06:36:33  -136.864357c -6.22  -3.99
iter:  28 06:37:35  -136.864356c -6.40  -4.14c
iter:  29 06:38:31  -136.864359c -6.99  -4.27c
iter:  30 06:39:33  -136.864348c -7.17  -4.28c
iter:  31 06:40:37  -136.864327c -6.92  -4.18c
iter:  32 06:41:40  -136.864260c -6.93  -4.41c
iter:  33 06:42:44  -136.864246c -7.53c -4.51c

Converged after 33 iterations.

Dipole moment: (-157.097960, -0.027802, -0.088741) |e|*Ang

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

Kinetic:       -220.817002
Potential:      +20.465181
External:        +0.000000
XC:             +68.244715
Entropy (-ST):   -2.598069
Local:           -3.458105
--------------------------
Free energy:   -138.163280
Extrapolated:  -136.864246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39576    1.52023
  0   358     -0.36791    1.41148
  0   359     -0.34995    1.33426
  0   360     -0.32790    1.23301

  1   357     -0.31529    1.17257
  1   358     -0.30597    1.12705
  1   359     -0.29618    1.07861
  1   360     -0.26335    0.91482


Fermi level: -0.28043

No gap

Forces in eV/Ang:
  0 Pd   -0.00182   -0.10865    0.29396
  1 Pd    0.06204   -0.06073    0.17163
  2 Pd    0.09649   -0.04631    0.03472
  3 Pd    0.08844   -0.07117    0.02798
  4 Pd   -0.29854    0.11144   -0.51166
  5 Pd   -0.20290    0.04992   -0.28840
  6 Au    0.02029   -0.17534   -0.48416
  7 Au   -0.26954    0.04526   -0.20154
  8 Pd    0.38352   -0.32251    0.02135
  9 Pd    0.38349   -0.09431    0.13524
 10 Pd   -0.25044   -0.04524    0.17517
 11 Pd   -0.08447    0.17880    0.03165
 12 Pd   -0.05308   -0.27046    0.29631
 13 Pd    0.00496    0.23013    0.01460
 14 Pd   -0.01479   -0.11620    0.00434
 15 Pd    0.13705   -0.16123    0.07979
 16 Pd    0.00766    0.11340   -0.28573
 17 Pd    0.07789   -0.01606    0.07757
 18 Pd    0.29877   -0.00392    0.15294
 19 Pd    0.05313   -0.08019    0.36381
 20 Pd   -0.14130    0.03806   -0.19264
 21 Pd   -0.20536    0.16416   -0.17031
 22 Au   -0.19877   -0.01241    0.19140
 23 Au    0.07331    0.13709    0.05846
 24 Pd    0.08082   -0.07676    0.18643
 25 Pd    0.14180    0.02177    0.34018
 26 Pd    0.13083   -0.00537   -0.10357
 27 Pd   -0.07766   -0.05222   -0.03735
 28 Pd   -0.09015    0.19959   -0.32220
 29 Pd   -0.10191    0.19050   -0.63065
 30 Pd   -0.17204    0.11397   -0.27535
 31 Au    0.13050    0.22841   -0.56488
 32 Au    0.07201   -0.01752   -0.01173
 33 Pd    0.05440   -0.26635   -0.08481
 34 Pd   -0.05860    0.40043    0.11216
 35 Au   -0.32950   -0.04136    0.19934
 36 Au    0.11342    0.18296   -0.05470
 37 Au    0.06772   -0.23209    0.47883
 38 Pd    0.07452   -0.03400    0.16814
 39 Pd    0.03696    0.12298    0.14745
 40 Pd   -0.01218    0.09858    0.37564
 41 Pd   -0.28400   -0.02557    0.00241
 42 Pd   -0.07175   -0.19645    0.49537
 43 Au    0.25993   -0.11073    0.68254
 44 Pd    0.00639   -0.01266   -0.08860
 45 Pd    0.17454   -0.05126   -0.11190
 46 Pd    0.01352    0.11053   -0.46571
 47 Pd   -0.12239   -0.03197   -0.43466

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.280704   -0.010865   10.029396    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082276    2.192572   10.017163    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597755    4.026218   10.822858    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801765    1.825087   10.822185    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251032    3.675552   11.587607    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465410    1.470755   11.609933    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.975694    3.280433   12.409744    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151525    1.103848   12.438005    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728866    2.899276   13.279682    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.933677    0.723451   13.291071    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.358248    2.560562   14.114450    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579660    0.384321   14.100098    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070764    2.171599   14.945950    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281382    0.023013   14.917780    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791441    1.820584   15.736141    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601811    4.014726   15.743686    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486466    1.477104   16.526519    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288675    3.662802   16.562850    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208356    1.098930   17.389774    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978978    3.289949   17.410861    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881197    0.736688   18.174602    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669978    2.947943   18.176835    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.568229    0.365199   19.032393    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.390624    2.578795   19.019099    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879340    4.389614   10.018643    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680625    6.598112   10.034018    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191562    8.427602   10.809029    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375527    6.224272   10.815652    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862243    8.081658   11.606554    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065881    5.882103   11.575708    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546834    7.706655   12.430625    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.781901    5.519453   12.401672    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.288087    7.327065   13.276373    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491139    5.103537   13.269066    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967806    7.002419   14.108149    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.145529    4.759595   14.116867    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.677787    6.614231   14.910850    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.878031    4.374081   14.964203    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390744    6.226094   15.752521    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182175    8.440437   15.750451    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.074854    5.872911   16.592657    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.842858    8.059141   16.555334    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.761676    5.476967   17.424017    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.590031    7.684184   17.442734    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486339    5.128905   18.185006    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.298340    7.323691   18.182676    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.179831    4.774784   18.966682    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.961426    6.959179   18.969787    ( 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 06:44:44  -143.663528  -1.32
iter:   2 06:45:52  -143.393099  -1.68  -1.86
iter:   3 06:46:57  -144.328549  -1.97  -1.90
iter:   4 06:48:01  -137.812941  -2.48  -1.86
iter:   5 06:49:06  -137.532416  -2.93  -2.33
iter:   6 06:50:11  -137.357220  -3.02  -2.40
iter:   7 06:51:15  -137.304386c -3.55  -2.53
iter:   8 06:52:20  -137.235113c -3.49  -2.60
iter:   9 06:53:19  -137.202686c -4.09  -2.76
iter:  10 06:54:13  -137.199061c -4.49  -2.93
iter:  11 06:55:07  -137.196931c -4.50  -3.02
iter:  12 06:56:00  -137.204514c -4.54  -3.12
iter:  13 06:56:53  -137.195044c -4.67  -3.09
iter:  14 06:57:47  -137.195340c -5.18  -3.31
iter:  15 06:58:40  -137.195023c -5.28  -3.41
iter:  16 06:59:35  -137.193835c -5.26  -3.44
iter:  17 07:00:28  -137.193604c -5.41  -3.68
iter:  18 07:01:37  -137.193703c -5.86  -3.81
iter:  19 07:02:53  -137.193243c -6.11  -3.76
iter:  20 07:04:09  -137.193242c -6.23  -3.91
iter:  21 07:05:25  -137.193034c -6.38  -4.01c
iter:  22 07:06:42  -137.193004c -6.53  -4.07c
iter:  23 07:07:58  -137.192978c -6.79  -4.16c
iter:  24 07:09:14  -137.192999c -7.02  -4.24c
iter:  25 07:10:31  -137.192953c -7.14  -4.25c
iter:  26 07:11:46  -137.193001c -7.21  -4.26c
iter:  27 07:13:07  -137.192963c -7.20  -4.44c
iter:  28 07:14:27  -137.192994c -7.51c -4.47c

Converged after 28 iterations.

Dipole moment: (-161.001901, -0.482055, -0.087086) |e|*Ang

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

Kinetic:       -227.925007
Potential:      +26.464372
External:        +0.000000
XC:             +68.993546
Entropy (-ST):   -2.598435
Local:           -3.426687
--------------------------
Free energy:   -138.492211
Extrapolated:  -137.192994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39853    1.51134
  0   358     -0.36925    1.39538
  0   359     -0.35469    1.33224
  0   360     -0.33047    1.22059

  1   357     -0.32406    1.18985
  1   358     -0.31442    1.14301
  1   359     -0.30104    1.07697
  1   360     -0.26888    0.91648


Fermi level: -0.28562

No gap

Forces in eV/Ang:
  0 Pd    0.01896   -0.07673    0.07139
  1 Pd    0.01718   -0.09576   -0.04652
  2 Pd    0.03382   -0.08905   -0.06602
  3 Pd    0.08052   -0.05226   -0.05424
  4 Pd   -0.07704    0.04974   -0.26173
  5 Pd   -0.09767    0.03042   -0.23825
  6 Au   -0.03979    0.12244    0.26337
  7 Au   -0.06450    0.08583    0.09756
  8 Pd   -0.02209    0.04467    0.00686
  9 Pd   -0.01373    0.04776    0.00834
 10 Pd    0.05138   -0.03088   -0.04528
 11 Pd    0.07030   -0.04261   -0.00545
 12 Pd    0.00273   -0.02545   -0.04991
 13 Pd   -0.01542   -0.01095    0.06114
 14 Pd    0.00020   -0.04846    0.02587
 15 Pd    0.01001    0.06431    0.02467
 16 Pd    0.03845   -0.12000    0.12116
 17 Pd    0.08348   -0.08762    0.05136
 18 Pd    0.03211   -0.00770    0.18741
 19 Pd   -0.01031   -0.06066    0.29103
 20 Pd   -0.01737    0.05611   -0.01471
 21 Pd   -0.02910   -0.01469   -0.04641
 22 Au   -0.13018    0.10669   -0.02254
 23 Au   -0.04961    0.00356   -0.04210
 24 Pd    0.08671   -0.07057   -0.07173
 25 Pd    0.12599    0.05669   -0.03728
 26 Pd    0.04609    0.03417   -0.02151
 27 Pd   -0.01121   -0.00160   -0.01714
 28 Pd   -0.07344    0.11972   -0.22208
 29 Pd   -0.06132    0.03819   -0.26316
 30 Pd   -0.04549    0.10197    0.05701
 31 Au   -0.17855   -0.04055    0.25229
 32 Au   -0.04304    0.05105   -0.01973
 33 Pd   -0.06650   -0.03535    0.00049
 34 Pd    0.05135   -0.12482   -0.01904
 35 Au    0.20886   -0.12034   -0.10038
 36 Au    0.02005    0.01258    0.06252
 37 Au   -0.02882    0.03723   -0.13079
 38 Pd   -0.04451    0.08067    0.04225
 39 Pd   -0.07484   -0.01255   -0.00959
 40 Pd    0.05852   -0.03958   -0.08343
 41 Pd    0.12582   -0.03237    0.03743
 42 Pd    0.04224    0.00957    0.24861
 43 Au   -0.02177    0.05398    0.33094
 44 Pd   -0.01317   -0.06301   -0.00532
 45 Pd    0.07092    0.02427    0.01527
 46 Pd   -0.00699    0.04506   -0.18890
 47 Pd   -0.04262    0.03171   -0.13957

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282745   -0.021854   10.044156    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085624    2.180619   10.016087    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603742    4.015341   10.816418    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812695    1.817669   10.816881    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.235543    3.683640   11.546805    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449902    1.475272   11.576964    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971798    3.289767   12.427303    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.138096    1.114346   12.443988    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.735458    2.896600   13.280938    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.941188    0.726482   13.295168    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.358005    2.556103   14.113593    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585400    0.383843   14.100243    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069815    2.162441   14.947434    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279804    0.027223   14.924843    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791115    1.812524   15.739086    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606135    4.018002   15.748273    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490873    1.466582   16.533116    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299683    3.652794   16.570320    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218912    1.097992   17.413969    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979095    3.281395   17.451405    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875964    0.743750   18.168454    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.661950    2.950190   18.167728    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.549246    0.376634   19.034416    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.386896    2.582411   19.015847    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890771    4.380053   10.015144    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697807    6.604856   10.037923    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.199704    8.431231   10.804229    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372468    6.222868   10.812889    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.852051    8.099511   11.574567    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056744    5.890781   11.531951    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537787    7.720543   12.430415    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.765346    5.520368   12.416115    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.285050    7.332264   13.273929    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485110    5.093387   13.267125    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972071    6.998118   14.108694    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.160735    4.745396   14.110523    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.682658    6.619917   14.916435    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.876456    4.372714   14.961091    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387605    6.234161   15.761119    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174818    8.441951   15.752865    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080999    5.870879   16.592323    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.850008    8.054982   16.559505    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.764631    5.473399   17.462993    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.593751    7.687513   17.495162    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485042    5.121682   18.182336    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.310241    7.325153   18.181723    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.179381    4.782336   18.934967    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.953864    6.961912   18.944223    ( 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 07:16:23  -140.147471  -1.92
iter:   2 07:17:40  -158.879948  -1.61  -2.02
iter:   3 07:18:58  -139.125679  -2.09  -1.63
iter:   4 07:20:16  -137.630503  -2.68  -2.21
iter:   5 07:21:33  -137.366171  -3.28  -2.54
iter:   6 07:22:51  -137.362172c -3.98  -2.77
iter:   7 07:24:10  -137.307910c -3.96  -2.80
iter:   8 07:25:30  -137.303367c -4.52  -3.04
iter:   9 07:26:49  -137.298897c -4.40  -3.13
iter:  10 07:28:09  -137.298091c -4.89  -3.27
iter:  11 07:29:30  -137.297741c -5.15  -3.35
iter:  12 07:30:51  -137.296572c -5.05  -3.50
iter:  13 07:32:11  -137.297864c -5.66  -3.61
iter:  14 07:33:33  -137.296746c -5.62  -3.51
iter:  15 07:34:52  -137.296001c -5.97  -3.68
iter:  16 07:36:07  -137.295792c -5.88  -3.86
iter:  17 07:37:22  -137.295922c -6.21  -4.09c
iter:  18 07:38:38  -137.295778c -6.71  -4.18c
iter:  19 07:39:54  -137.295947c -6.61  -4.23c
iter:  20 07:41:05  -137.295893c -6.96  -4.09c
iter:  21 07:42:14  -137.295836c -7.08  -4.29c
iter:  22 07:43:25  -137.295840c -7.16  -4.47c
iter:  23 07:44:40  -137.295870c -7.44c -4.54c

Converged after 23 iterations.

Dipole moment: (-160.575879, 0.386999, -0.085530) |e|*Ang

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

Kinetic:       -231.526076
Potential:      +29.371197
External:        +0.000000
XC:             +69.632175
Entropy (-ST):   -2.584643
Local:           -3.480844
--------------------------
Free energy:   -138.588192
Extrapolated:  -137.295870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40386    1.50533
  0   358     -0.37407    1.38631
  0   359     -0.35833    1.31743
  0   360     -0.33454    1.20679

  1   357     -0.33231    1.19611
  1   358     -0.32110    1.14168
  1   359     -0.30728    1.07340
  1   360     -0.27575    0.91606


Fermi level: -0.29258

No gap

Forces in eV/Ang:
  0 Pd    0.04922   -0.02599    0.00415
  1 Pd    0.04348   -0.05151    0.02469
  2 Pd   -0.08303    0.01519   -0.05545
  3 Pd   -0.05671    0.06228   -0.04065
  4 Pd    0.05027   -0.00679   -0.12448
  5 Pd    0.00977    0.00566   -0.13998
  6 Au   -0.03794    0.02001    0.02249
  7 Au    0.00472    0.08995    0.04096
  8 Pd   -0.07032    0.05779   -0.00173
  9 Pd   -0.07070    0.02305   -0.03078
 10 Pd    0.05357    0.01822   -0.05905
 11 Pd    0.03891   -0.04861   -0.04301
 12 Pd    0.03445    0.01981    0.02199
 13 Pd   -0.01681   -0.06767    0.11286
 14 Pd    0.00822    0.02010    0.00689
 15 Pd   -0.01906    0.04058    0.00074
 16 Pd    0.03900   -0.07786    0.10860
 17 Pd    0.03943   -0.06254   -0.08719
 18 Pd   -0.04666   -0.01593    0.12347
 19 Pd    0.01894    0.00603    0.08930
 20 Pd    0.02335    0.01236    0.03951
 21 Pd    0.02423   -0.04019    0.00583
 22 Au   -0.10681    0.10475    0.01029
 23 Au   -0.05925   -0.02162   -0.00781
 24 Pd    0.08269   -0.06627    0.00255
 25 Pd    0.03705   -0.02598    0.01231
 26 Pd   -0.03670    0.05225    0.01101
 27 Pd   -0.00446    0.02189    0.00700
 28 Pd    0.00198   -0.03214   -0.10562
 29 Pd   -0.01626   -0.01095   -0.12597
 30 Pd   -0.05418    0.00448    0.11423
 31 Au   -0.07588    0.02808    0.06613
 32 Au   -0.01324   -0.03618   -0.01489
 33 Pd    0.00540    0.05342    0.01733
 34 Pd   -0.00379   -0.08274   -0.07631
 35 Au   -0.00629    0.03275   -0.11746
 36 Au    0.02563   -0.02592    0.14834
 37 Au    0.05143    0.00981    0.09577
 38 Pd   -0.00173    0.01548   -0.02624
 39 Pd   -0.01333   -0.05717   -0.04273
 40 Pd    0.06236   -0.07090   -0.23776
 41 Pd    0.13464   -0.02533   -0.02093
 42 Pd    0.03021    0.01821    0.06208
 43 Au   -0.02707    0.02926    0.17518
 44 Pd    0.00018   -0.02464    0.02140
 45 Pd   -0.00578    0.03101    0.03814
 46 Pd   -0.02695    0.02497   -0.00289
 47 Pd   -0.01070    0.05684    0.02209

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290747   -0.031661   10.054630    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094119    2.167264   10.021254    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595424    4.012304   10.806009    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810232    1.822661   10.809028    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.232599    3.687472   11.505042    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442213    1.478637   11.538991    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.964853    3.294604   12.432361    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.129775    1.132467   12.450107    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732670    2.899985   13.281484    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.938741    0.730010   13.294081    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362687    2.556285   14.106744    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592514    0.378714   14.094442    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073773    2.158141   14.954799    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276742    0.021962   14.944443    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791992    1.810581   15.741408    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606869    4.023380   15.751312    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498525    1.452098   16.548314    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311081    3.639211   16.561812    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.220257    1.095230   17.444146    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982528    3.277625   17.486187    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875410    0.749043   18.169238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.659555    2.947285   18.162617    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.523188    0.396620   19.039066    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.377563    2.582468   19.014009    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.908666    4.365396   10.016230    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.712285    6.604252   10.045451    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.199450    8.440315   10.802522    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.369576    6.224817   10.812268    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.846868    8.104925   11.541602    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049229    5.895205   11.487277    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.523971    7.728541   12.443617    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.748752    5.527564   12.425202    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.282679    7.329045   13.270574    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483943    5.093586   13.267793    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972660    6.989032   14.099191    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.162447    4.743533   14.093118    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.689831    6.620790   14.939721    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.884049    4.370780   14.979361    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386890    6.239480   15.763025    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170152    8.435773   15.749464    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092553    5.860889   16.562152    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.869243    8.049207   16.558295    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769434    5.472158   17.494719    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.594528    7.691873   17.551335    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484585    5.114841   18.183234    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.316615    7.329673   18.185512    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.175436    4.790535   18.915317    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.947589    6.970958   18.931221    ( 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 07:46:22  -138.978637  -1.95
iter:   2 07:47:25  -138.840335  -2.15  -2.13
iter:   3 07:48:43  -139.329902  -2.65  -2.27
iter:   4 07:49:53  -137.452199  -3.13  -2.11
iter:   5 07:50:59  -137.388642  -4.02  -2.72
iter:   6 07:52:04  -137.374719c -3.98  -2.92
iter:   7 07:53:11  -137.367248c -4.47  -3.01
iter:   8 07:54:17  -137.362741c -4.48  -3.14
iter:   9 07:55:24  -137.362133c -4.86  -3.27
iter:  10 07:56:30  -137.370087c -4.95  -3.37
iter:  11 07:57:36  -137.360043c -4.87  -3.17
iter:  12 07:58:43  -137.359734c -5.47  -3.66
iter:  13 07:59:49  -137.359618c -5.71  -3.75
iter:  14 08:00:55  -137.359226c -5.95  -3.91
iter:  15 08:02:01  -137.359445c -5.96  -4.00c
iter:  16 08:03:07  -137.359392c -6.49  -4.13c
iter:  17 08:04:14  -137.359509c -6.55  -4.17c
iter:  18 08:05:20  -137.359376c -6.71  -4.01c
iter:  19 08:06:26  -137.359309c -6.84  -4.39c
iter:  20 08:07:32  -137.359289c -7.10  -4.49c
iter:  21 08:08:38  -137.359352c -7.44c -4.56c

Converged after 21 iterations.

Dipole moment: (-159.014605, 1.400459, -0.083140) |e|*Ang

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

Kinetic:       -235.029456
Potential:      +32.190382
External:        +0.000000
XC:             +70.239048
Entropy (-ST):   -2.568197
Local:           -3.475228
--------------------------
Free energy:   -138.643451
Extrapolated:  -137.359352

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41155    1.49998
  0   358     -0.38217    1.38202
  0   359     -0.36421    1.30279
  0   360     -0.34074    1.19279

  1   357     -0.34183    1.19804
  1   358     -0.32890    1.13520
  1   359     -0.31477    1.06530
  1   360     -0.28308    0.90722


Fermi level: -0.30169

No gap

Forces in eV/Ang:
  0 Pd    0.04243    0.00586   -0.00491
  1 Pd    0.02902    0.00019   -0.01036
  2 Pd   -0.05474    0.07273    0.01539
  3 Pd   -0.07051    0.04362   -0.00176
  4 Pd    0.04360   -0.00819   -0.02937
  5 Pd    0.04718   -0.00546   -0.02124
  6 Au    0.00717    0.03427   -0.01280
  7 Au   -0.00996   -0.04332    0.05091
  8 Pd   -0.03654    0.03186   -0.01642
  9 Pd   -0.03874   -0.01894   -0.03102
 10 Pd   -0.02747    0.01020   -0.02673
 11 Pd   -0.02597    0.01361   -0.04187
 12 Pd    0.03175    0.02931    0.05110
 13 Pd    0.02101   -0.02270    0.06976
 14 Pd    0.04186   -0.02239   -0.01771
 15 Pd    0.04337   -0.04029   -0.00756
 16 Pd    0.01235    0.00365   -0.01245
 17 Pd   -0.01801   -0.01073   -0.08695
 18 Pd   -0.03212   -0.00768    0.03941
 19 Pd    0.00224    0.03359   -0.02136
 20 Pd   -0.00045   -0.03038    0.01049
 21 Pd    0.03770    0.00490    0.02693
 22 Au   -0.05286    0.04116    0.06629
 23 Au   -0.02097    0.00729    0.01908
 24 Pd    0.02292   -0.01409    0.00521
 25 Pd   -0.02040   -0.04956    0.02096
 26 Pd   -0.05573    0.01746    0.04135
 27 Pd   -0.00878    0.01532    0.02328
 28 Pd    0.01738   -0.05795   -0.01157
 29 Pd    0.02589   -0.03444   -0.03658
 30 Pd    0.00666   -0.01778    0.09403
 31 Au    0.00729    0.01728    0.01990
 32 Au   -0.02006    0.02354   -0.03926
 33 Pd   -0.02407    0.04685   -0.02259
 34 Pd    0.00473    0.00893   -0.09216
 35 Au   -0.03906    0.02819   -0.10918
 36 Au   -0.00571   -0.05060    0.09462
 37 Au    0.03210   -0.02280    0.04973
 38 Pd    0.02743   -0.03875    0.02001
 39 Pd    0.06111   -0.03527   -0.00864
 40 Pd    0.00180   -0.00424   -0.08385
 41 Pd    0.02416    0.00152   -0.03919
 42 Pd    0.00682    0.02391   -0.00490
 43 Au   -0.01402   -0.01466    0.07827
 44 Pd    0.02860    0.00525    0.00738
 45 Pd   -0.01233   -0.01427   -0.00624
 46 Pd   -0.02876    0.02310    0.02491
 47 Pd   -0.01108    0.02376    0.02918

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298459   -0.035070   10.059104    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100417    2.162197   10.020789    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587596    4.019265   10.804683    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802461    1.828050   10.806157    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.234700    3.688778   11.484408    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.443847    1.479496   11.521827    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.963631    3.301925   12.434925    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.124025    1.132467   12.459255    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728636    2.904301   13.279654    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.934661    0.728760   13.290559    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.359842    2.556802   14.101661    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591594    0.379449   14.087694    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078626    2.159293   14.963539    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278614    0.018747   14.959174    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797695    1.805583   15.740094    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613703    4.019682   15.751847    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502609    1.447601   16.550956    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313188    3.633031   16.549923    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218402    1.093452   17.460378    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983576    3.279646   17.498502    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874168    0.747461   18.169536    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662463    2.947837   18.163330    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.507002    0.408450   19.049342    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.372143    2.584206   19.015569    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.917661    4.358611   10.016538    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.715929    6.598825   10.050685    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.193582    8.445221   10.806723    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.367185    6.226973   10.814699    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.846111    8.101838   11.526939    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049328    5.893271   11.464464    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.520196    7.730552   12.458755    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.743142    5.531616   12.432328    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.278949    7.332530   13.264161    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479338    5.097816   13.264504    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974220    6.987665   14.085069    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.160414    4.744143   14.073791    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.691534    6.615381   14.958220    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.889620    4.366985   14.989338    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389825    6.236953   15.767821    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175939    8.430128   15.748132    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096362    5.857906   16.544811    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.877716    8.047404   16.553621    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771880    5.474332   17.508346    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.593633    7.691418   17.583788    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488062    5.112727   18.183854    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.318655    7.328963   18.185233    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.170700    4.796815   18.908269    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.943304    6.976513   18.927318    ( 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 08:10:16  -137.908165  -2.52
iter:   2 08:11:23  -143.146258  -2.34  -2.38
iter:   3 08:12:29  -137.650685  -2.70  -1.93
iter:   4 08:13:36  -137.397635  -3.46  -2.59
iter:   5 08:14:43  -137.391789c -4.09  -3.10
iter:   6 08:15:46  -137.384185c -4.73  -3.12
iter:   7 08:16:48  -137.382098c -4.98  -3.33
iter:   8 08:17:50  -137.381033c -4.97  -3.45
iter:   9 08:18:53  -137.380537c -5.41  -3.62
iter:  10 08:19:56  -137.380191c -5.52  -3.72
iter:  11 08:20:59  -137.380597c -5.88  -3.89
iter:  12 08:22:03  -137.380239c -6.14  -3.78
iter:  13 08:22:53  -137.379992c -6.40  -4.05c
iter:  14 08:23:47  -137.380139c -6.35  -4.08c
iter:  15 08:24:43  -137.379982c -6.73  -4.31c
iter:  16 08:25:40  -137.380010c -7.02  -4.39c
iter:  17 08:26:36  -137.380035c -7.22  -4.46c
iter:  18 08:27:33  -137.380025c -7.28  -4.46c
iter:  19 08:28:28  -137.379959c -7.52c -4.48c

Converged after 19 iterations.

Dipole moment: (-158.550095, 1.559816, -0.081885) |e|*Ang

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

Kinetic:       -236.792722
Potential:      +33.622796
External:        +0.000000
XC:             +70.544436
Entropy (-ST):   -2.561808
Local:           -3.473565
--------------------------
Free energy:   -138.660862
Extrapolated:  -137.379959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41671    1.49732
  0   358     -0.38773    1.38063
  0   359     -0.36967    1.30090
  0   360     -0.34554    1.18764

  1   357     -0.34883    1.20343
  1   358     -0.33414    1.13208
  1   359     -0.32000    1.06210
  1   360     -0.28762    0.90059


Fermi level: -0.30757

No gap

Forces in eV/Ang:
  0 Pd    0.00730    0.00840   -0.00453
  1 Pd    0.00001    0.02123    0.00264
  2 Pd    0.00058    0.02971    0.02621
  3 Pd   -0.01305   -0.00508    0.01804
  4 Pd    0.02109   -0.02392    0.00129
  5 Pd    0.01507    0.00113    0.01143
  6 Au   -0.00643   -0.02731   -0.02498
  7 Au    0.01020    0.01047    0.02479
  8 Pd   -0.01564   -0.00134   -0.02460
  9 Pd   -0.01444    0.00943   -0.01854
 10 Pd   -0.02326   -0.00131   -0.02961
 11 Pd   -0.01570    0.00679   -0.02643
 12 Pd    0.01915    0.00799    0.02518
 13 Pd    0.01761   -0.01327    0.05553
 14 Pd    0.02886   -0.01319   -0.00903
 15 Pd    0.02020   -0.04118   -0.00760
 16 Pd   -0.00394   -0.00145   -0.01176
 17 Pd   -0.00671    0.01357   -0.03185
 18 Pd   -0.00999   -0.00085   -0.00292
 19 Pd    0.00304    0.02131   -0.04770
 20 Pd   -0.01384   -0.01142   -0.01363
 21 Pd    0.00903    0.02218    0.00926
 22 Au   -0.01048   -0.00099    0.04546
 23 Au    0.00690    0.01510    0.00744
 24 Pd   -0.01662    0.01902   -0.01404
 25 Pd   -0.02915   -0.01495    0.01448
 26 Pd   -0.01590   -0.01274    0.01286
 27 Pd    0.00350    0.00256    0.00008
 28 Pd    0.01514   -0.01805    0.00136
 29 Pd    0.02090   -0.01537   -0.01385
 30 Pd   -0.00443   -0.02177    0.03705
 31 Au    0.02869    0.01295    0.00254
 32 Au    0.00264   -0.01092    0.01971
 33 Pd   -0.00923    0.02538   -0.00253
 34 Pd   -0.00222    0.01937   -0.05063
 35 Au   -0.03884    0.03363   -0.05354
 36 Au    0.00110   -0.01958    0.04596
 37 Au    0.00864   -0.02043    0.02067
 38 Pd    0.02457   -0.02804   -0.00942
 39 Pd    0.04398   -0.00664   -0.00722
 40 Pd   -0.00610    0.00717   -0.01067
 41 Pd   -0.01087    0.01276   -0.00248
 42 Pd   -0.00578    0.00590   -0.02315
 43 Au   -0.02622    0.00113    0.02915
 44 Pd    0.01601    0.01003    0.00363
 45 Pd   -0.01404   -0.00975   -0.01502
 46 Pd   -0.01174    0.00591    0.00676
 47 Pd   -0.00389    0.00127    0.00816

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301248   -0.035394   10.060087    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101938    2.163052   10.020802    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586232    4.023838   10.807197    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799774    1.828113   10.807435    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.237351    3.686235   11.477719    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445286    1.480122   11.517393    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.962034    3.300695   12.434285    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.123680    1.135026   12.465285    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.725429    2.905432   13.276037    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.931681    0.730291   13.287390    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.356734    2.556498   14.096123    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590043    0.380001   14.082644    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082269    2.160343   14.968330    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281150    0.016069   14.970450    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802703    1.802463   15.738884    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.617784    4.014081   15.751169    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503336    1.445227   16.551259    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313601    3.632686   16.543534    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216916    1.092873   17.465224    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984185    3.282364   17.497413    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871942    0.746181   18.167694    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663990    2.950722   18.164264    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.500907    0.411881   19.057334    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.371420    2.586577   19.016482    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.918211    4.359009   10.014124    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.713978    6.596199   10.053462    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190648    8.444914   10.809063    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.367069    6.227774   10.815022    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.847342    8.099833   11.521871    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051532    5.891195   11.455253    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.518208    7.728944   12.467461    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.744141    5.533958   12.436315    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.278200    7.332007   13.265402    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.476672    5.101843   13.263590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974633    6.988743   14.075140    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.156492    4.747855   14.061639    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.692321    6.611795   14.969025    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.891799    4.363792   14.993378    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393328    6.233448   15.767774    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182276    8.427885   15.746704    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097007    5.857727   16.538593    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879370    8.048401   16.552669    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772022    5.475623   17.510395    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.589701    7.692044   17.597690    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490767    5.113028   18.184466    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.317806    7.327827   18.183387    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.168061    4.799329   18.906000    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.941508    6.978215   18.926376    ( 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 08:29:49  -137.557528  -3.13
iter:   2 08:30:44  -140.834689  -2.72  -2.62
iter:   3 08:31:39  -137.439200  -3.12  -2.02
iter:   4 08:32:34  -137.387813  -4.00  -2.90
iter:   5 08:33:28  -137.387580c -4.74  -3.47
iter:   6 08:34:23  -137.386009c -5.40  -3.51
iter:   7 08:35:16  -137.385846c -5.42  -3.68
iter:   8 08:36:11  -137.385500c -5.79  -3.87
iter:   9 08:37:05  -137.385769c -6.14  -3.99
iter:  10 08:37:59  -137.385531c -6.36  -3.90
iter:  11 08:38:53  -137.385561c -6.38  -4.15c
iter:  12 08:39:47  -137.385452c -6.69  -4.31c
iter:  13 08:40:52  -137.385521c -6.97  -4.39c
iter:  14 08:42:10  -137.385423c -7.23  -4.53c
iter:  15 08:43:29  -137.385458c -7.35  -4.65c
iter:  16 08:44:48  -137.385451c -7.60c -4.73c

Converged after 16 iterations.

Dipole moment: (-158.534447, 1.701845, -0.082522) |e|*Ang

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

Kinetic:       -237.459926
Potential:      +34.178011
External:        +0.000000
XC:             +70.651924
Entropy (-ST):   -2.560497
Local:           -3.475213
--------------------------
Free energy:   -138.665700
Extrapolated:  -137.385451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41818    1.49565
  0   358     -0.38961    1.38053
  0   359     -0.37181    1.30196
  0   360     -0.34746    1.18768

  1   357     -0.35164    1.20772
  1   358     -0.33612    1.13245
  1   359     -0.32192    1.06215
  1   360     -0.28895    0.89775


Fermi level: -0.30948

No gap

Forces in eV/Ang:
  0 Pd   -0.01076    0.00857    0.01893
  1 Pd   -0.00883    0.01010   -0.00171
  2 Pd    0.00918    0.00315    0.01639
  3 Pd    0.00775   -0.00656    0.00429
  4 Pd   -0.00606   -0.00610    0.00584
  5 Pd    0.00647   -0.00429    0.01578
  6 Au    0.01135    0.00425   -0.01568
  7 Au   -0.00543   -0.02498    0.00451
  8 Pd   -0.00072   -0.00280   -0.01200
  9 Pd    0.00132   -0.00070   -0.00219
 10 Pd   -0.00844   -0.00342   -0.00662
 11 Pd    0.00162   -0.00663   -0.00436
 12 Pd   -0.00397    0.00350    0.00707
 13 Pd    0.00706   -0.00356    0.01740
 14 Pd    0.01387   -0.00021   -0.00727
 15 Pd    0.00525   -0.01912   -0.00948
 16 Pd   -0.00345    0.00122    0.00195
 17 Pd    0.00109    0.00799   -0.01057
 18 Pd   -0.00222    0.00548   -0.01258
 19 Pd   -0.00063    0.00408   -0.03172
 20 Pd   -0.00310    0.00771   -0.01001
 21 Pd   -0.00142    0.00620    0.00518
 22 Au   -0.00155    0.00135    0.02332
 23 Au    0.01035    0.00673   -0.00350
 24 Pd   -0.01384    0.01771    0.00185
 25 Pd   -0.01461    0.00606    0.01075
 26 Pd   -0.00295   -0.01030    0.00571
 27 Pd    0.00258   -0.00291    0.00156
 28 Pd    0.00717    0.00089    0.00401
 29 Pd    0.01380   -0.00679   -0.00202
 30 Pd    0.01484    0.00589    0.00160
 31 Au    0.00523   -0.01657   -0.00758
 32 Au   -0.00349    0.01453    0.00874
 33 Pd   -0.00623   -0.00253    0.00410
 34 Pd    0.00928    0.01215   -0.00773
 35 Au    0.00089   -0.00954   -0.00891
 36 Au   -0.00018    0.00407    0.01727
 37 Au   -0.00964   -0.00368   -0.01572
 38 Pd    0.00168   -0.01041   -0.00003
 39 Pd    0.01565    0.00453   -0.00762
 40 Pd   -0.00098    0.00590    0.00142
 41 Pd   -0.01307    0.00590    0.00653
 42 Pd   -0.00470   -0.00138   -0.01572
 43 Au   -0.01377    0.00045    0.00877
 44 Pd   -0.00269    0.01257   -0.00592
 45 Pd   -0.01408   -0.00091   -0.01734
 46 Pd    0.00456   -0.00430   -0.00365
 47 Pd   -0.00171   -0.00650   -0.00107

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.620    36.620   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    127.192   127.192   1.3% ||
Hamiltonian:                                20.194     0.153   0.0% |
 Atomic:                                     1.841     0.813   0.0% |
  XC Correction:                             1.029     1.029   0.0% |
 Calculate atomic Hamiltonians:             12.369    12.369   0.1% |
 Communicate:                                0.073     0.073   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.067     0.067   0.0% |
 XC 3D grid:                                 5.689     5.689   0.1% |
LCAO initialization:                       163.378     0.517   0.0% |
 LCAO eigensolver:                           8.200     0.003   0.0% |
  Calculate projections:                     0.098     0.098   0.0% |
  DenseAtomicCorrection:                     0.066     0.066   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.602     0.602   0.0% |
  Potential matrix:                          7.351     7.351   0.1% |
  Sum over cells:                            0.068     0.068   0.0% |
 LCAO to grid:                             152.735   152.735   1.6% ||
 Set positions (LCAO WFS):                   1.927     0.245   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.242     1.242   0.0% |
  ST tci:                                    0.315     0.315   0.0% |
  mktci:                                     0.124     0.124   0.0% |
PWDescriptor:                                0.808     0.808   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                9231.526   578.493   6.0% |-|
 Davidson:                                7431.892  1335.746  13.9% |-----|
  Apply H:                                 771.120   756.436   7.9% |--|
   HMM T:                                   14.684    14.684   0.2% |
  Subspace diag:                          1302.457     0.037   0.0% |
   calc_h_matrix:                          984.234   202.730   2.1% ||
    Apply H:                               781.504   764.799   7.9% |--|
     HMM T:                                 16.705    16.705   0.2% |
   diagonalize:                             28.975    28.975   0.3% |
   rotate_psi:                             289.212   289.212   3.0% ||
  calc. matrices:                         2779.141  1249.945  13.0% |----|
   Apply H:                               1529.195  1499.402  15.6% |-----|
    HMM T:                                  29.793    29.793   0.3% |
  diagonalize:                             709.807   709.807   7.4% |--|
  rotate_psi:                              533.622   533.622   5.5% |-|
 Density:                                  798.703     0.007   0.0% |
  Atomic density matrices:                   1.493     1.493   0.0% |
  Mix:                                     305.451   305.451   3.2% ||
  Multipole moments:                         0.110     0.110   0.0% |
  Pseudo density:                          491.643   491.636   5.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              396.167     1.956   0.0% |
  Atomic:                                   39.684    17.784   0.2% |
   XC Correction:                           21.901    21.901   0.2% |
  Calculate atomic Hamiltonians:           247.488   247.488   2.6% ||
  Communicate:                               0.925     0.925   0.0% |
  Poisson:                                   1.052     1.052   0.0% |
  XC 3D grid:                              105.062   105.062   1.1% |
 Orthonormalize:                            26.270     0.003   0.0% |
  calc_s_matrix:                             4.275     4.275   0.0% |
  inverse-cholesky:                          1.157     1.157   0.0% |
  projections:                              14.512    14.512   0.2% |
  rotate_psi_s:                              6.322     6.322   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      49.498    49.498   0.5% |
-------------------------------------------------------------------
Total:                                              9629.252 100.0%

Memory usage: 1.32 GiB
Date: Fri Mar 24 08:45:12 2023
