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

User:   lacmarco@node025.cluster
Date:   Thu Mar 23 18:25:14 2023
Arch:   x86_64
Pid:    73261
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: 224.55 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    Au                 
                         Pd             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 Pd     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 18:28:01  -178.308920
iter:   2 18:29:14  -166.485492  -1.29  -1.20
iter:   3 18:30:29  -159.911662  -1.58  -1.27
iter:   4 18:31:48  -183.852011  -0.67  -1.31
iter:   5 18:33:02  -145.748820  -1.11  -1.36
iter:   6 18:34:09  -142.829375  -1.87  -1.77
iter:   7 18:35:15  -141.828275  -2.23  -1.78
iter:   8 18:36:28  -138.526534  -2.09  -1.86
iter:   9 18:37:40  -138.004690  -2.43  -1.98
iter:  10 18:38:54  -138.325336  -2.62  -2.06
iter:  11 18:40:07  -137.826185  -2.96  -2.09
iter:  12 18:41:20  -137.755419  -3.28  -2.21
iter:  13 18:42:33  -137.732540c -2.99  -2.30
iter:  14 18:43:45  -137.520091c -3.24  -2.39
iter:  15 18:44:58  -137.506060c -3.96  -2.59
iter:  16 18:46:12  -137.469854c -3.52  -2.72
iter:  17 18:47:25  -137.455174c -3.92  -2.90
iter:  18 18:48:37  -137.460300c -4.52  -3.16
iter:  19 18:49:51  -137.454282c -4.73  -3.10
iter:  20 18:51:03  -137.454521c -5.08  -3.38
iter:  21 18:52:16  -137.454341c -5.42  -3.51
iter:  22 18:53:25  -137.453947c -5.68  -3.58
iter:  23 18:54:35  -137.454194c -5.88  -3.67
iter:  24 18:55:48  -137.453888c -6.27  -3.70
iter:  25 18:57:01  -137.453856c -5.92  -3.74
iter:  26 18:58:03  -137.453694c -6.33  -3.88
iter:  27 18:59:07  -137.453620c -6.42  -4.00
iter:  28 19:00:10  -137.453592c -6.46  -4.04c
iter:  29 19:01:12  -137.453523c -6.76  -4.12c
iter:  30 19:02:15  -137.453626c -7.41c -4.17c

Converged after 30 iterations.

Dipole moment: (-156.485138, 0.921224, -0.094460) |e|*Ang

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

Kinetic:       -223.990709
Potential:      +22.140871
External:        +0.000000
XC:             +69.162476
Entropy (-ST):   -2.646737
Local:           -3.442897
--------------------------
Free energy:   -138.776994
Extrapolated:  -137.453626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39527    1.50781
  0   358     -0.37717    1.43761
  0   359     -0.34388    1.29388
  0   360     -0.30589    1.11238

  1   357     -0.32530    1.20690
  1   358     -0.31535    1.15881
  1   359     -0.30861    1.12580
  1   360     -0.27665    0.96670


Fermi level: -0.28331

No gap

Forces in eV/Ang:
  0 Pd    0.13238   -0.02127    0.33134
  1 Pd    0.08869   -0.23055    0.24030
  2 Pd   -0.20374   -0.03749   -0.09983
  3 Pd    0.08461   -0.06301    0.06289
  4 Au   -0.11289   -0.07634   -0.82431
  5 Pd   -0.19329    0.03175   -0.29870
  6 Au    0.09796   -0.07473   -0.26443
  7 Pd   -0.00208   -0.11779   -0.05181
  8 Pd    0.17379   -0.28449   -0.03776
  9 Pd    0.10802   -0.22435    0.08333
 10 Pd   -0.00518   -0.23176    0.33130
 11 Pd   -0.12630    0.11016    0.14424
 12 Pd   -0.17215   -0.24115    0.09508
 13 Pd    0.10720    0.17608   -0.09499
 14 Pd   -0.00824   -0.12108   -0.00395
 15 Pd   -0.01347   -0.14949   -0.00877
 16 Pd    0.09445    0.15456   -0.14028
 17 Pd    0.07073   -0.31048   -0.04499
 18 Pd    0.19845    0.10335    0.19427
 19 Pd    0.05767   -0.30635    0.39344
 20 Pd   -0.20467    0.20086   -0.20245
 21 Pd   -0.11350   -0.00744   -0.13977
 22 Au   -0.05079    0.22024    0.17088
 23 Pd    0.01742    0.04759   -0.40056
 24 Pd    0.18896    0.03071    0.34579
 25 Pd    0.01280   -0.12093    0.31356
 26 Pd   -0.00975    0.00922    0.12771
 27 Pd    0.07308    0.15475   -0.16465
 28 Pd   -0.21949    0.05355   -0.29783
 29 Pd    0.01404    0.35440   -0.32993
 30 Au   -0.12689    0.26813   -0.17454
 31 Pd   -0.17676    0.10911   -0.28720
 32 Pd    0.33166    0.11621    0.06053
 33 Au   -0.03012   -0.10918    0.20629
 34 Pd   -0.03923    0.24507   -0.11726
 35 Pd   -0.09444    0.09039    0.18813
 36 Pd   -0.11750    0.09305   -0.03209
 37 Au    0.20660   -0.01741    0.03208
 38 Pd    0.03194    0.13194   -0.19250
 39 Pd   -0.09712    0.21888   -0.13668
 40 Au   -0.14530   -0.05037    0.02627
 41 Pd    0.03663    0.12198   -0.29763
 42 Pd    0.12035   -0.22001    0.30432
 43 Au    0.16528    0.02567    0.43341
 44 Au   -0.03879   -0.13010    0.41866
 45 Pd   -0.01267    0.17184   -0.01444
 46 Pd   -0.04877   -0.09137   -0.25298
 47 Au   -0.04753   -0.00494    0.27040

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Au                 
                          Pd             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     6.294124   -0.002127   10.033134    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084941    2.175590   10.024030    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.567733    4.027100   10.809403    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801382    1.825903   10.825676    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.269597    3.656774   11.556342    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466371    1.468938   11.608903    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.983461    3.290495   12.431717    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178271    1.087543   12.452979    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707893    2.903077   13.273770    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906130    0.710447   13.285880    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382775    2.541910   14.130063    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575477    0.377457   14.111357    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058857    2.174530   14.925828    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291606    0.017608   14.906821    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792097    1.820096   15.735311    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586759    4.015900   15.734830    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495145    1.481219   16.541065    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287959    3.633360   16.550594    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198324    1.109657   17.393907    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979432    3.267332   17.413823    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874860    0.752968   18.173621    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679164    2.930783   18.179889    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.583027    0.388465   19.030341    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385035    2.569845   18.973197    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890154    4.400361   10.034579    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667724    6.583842   10.031356    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177504    8.429061   10.832158    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390601    6.244969   10.802922    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849309    8.067054   11.608990    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077476    5.898493   11.605780    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.551348    7.722070   12.440706    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751175    5.507524   12.429440    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.314052    7.340438   13.283600    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.482687    5.119254   13.298176    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969742    6.986883   14.085207    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169035    4.772770   14.115746    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654695    6.605240   14.913111    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.891918    4.395549   14.919527    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386486    6.242688   15.716456    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168767    8.450027   15.722038    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.061542    5.858017   16.557720    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.874921    8.073896   16.525330    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780886    5.474612   17.404911    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.580565    7.697825   17.417820    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.481821    5.117162   18.235732    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279619    7.346000   18.192422    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.173602    4.754594   18.987955    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.968912    6.961882   19.040293    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:04:15  -143.274551  -1.49
iter:   2 19:05:22  -165.468043  -1.44  -1.89
iter:   3 19:06:25  -140.044749  -1.93  -1.58
iter:   4 19:07:30  -138.101219  -2.42  -2.12
iter:   5 19:08:34  -137.894629  -3.21  -2.43
iter:   6 19:09:37  -137.952255c -3.24  -2.57
iter:   7 19:10:40  -137.848568c -3.72  -2.49
iter:   8 19:11:44  -137.767904c -3.72  -2.64
iter:   9 19:12:49  -137.758588c -3.95  -2.87
iter:  10 19:13:54  -137.759323c -4.41  -3.00
iter:  11 19:14:59  -137.753903c -4.89  -3.06
iter:  12 19:16:04  -137.752409c -4.86  -3.15
iter:  13 19:17:10  -137.752583c -4.58  -3.27
iter:  14 19:18:14  -137.752673c -5.15  -3.32
iter:  15 19:19:18  -137.751029c -5.51  -3.42
iter:  16 19:20:24  -137.750892c -5.35  -3.51
iter:  17 19:21:28  -137.750224c -5.56  -3.65
iter:  18 19:22:33  -137.749950c -5.73  -3.72
iter:  19 19:23:37  -137.749841c -6.26  -3.96
iter:  20 19:24:41  -137.749957c -6.44  -4.02c
iter:  21 19:25:46  -137.749762c -6.63  -4.05c
iter:  22 19:26:44  -137.749869c -6.56  -4.10c
iter:  23 19:27:39  -137.749763c -6.94  -4.20c
iter:  24 19:28:35  -137.749807c -7.17  -4.29c
iter:  25 19:29:30  -137.749786c -7.27  -4.34c
iter:  26 19:30:34  -137.749856c -7.28  -4.40c
iter:  27 19:32:12  -137.749789c -7.39  -4.45c
iter:  28 19:33:30  -137.749855c -7.66c -4.55c

Converged after 28 iterations.

Dipole moment: (-156.838514, 0.496259, -0.096018) |e|*Ang

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

Kinetic:       -236.075470
Potential:      +32.868254
External:        +0.000000
XC:             +70.201197
Entropy (-ST):   -2.640133
Local:           -3.423769
--------------------------
Free energy:   -139.069922
Extrapolated:  -137.749855

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39586    1.48687
  0   358     -0.37979    1.42319
  0   359     -0.34514    1.27135
  0   360     -0.30979    1.10124

  1   357     -0.32561    1.17874
  1   358     -0.31885    1.14582
  1   359     -0.31417    1.12288
  1   360     -0.28365    0.97088


Fermi level: -0.28947

No gap

Forces in eV/Ang:
  0 Pd    0.08364    0.01433    0.10878
  1 Pd    0.10439   -0.19670    0.05133
  2 Pd   -0.03905    0.00660   -0.00311
  3 Pd    0.05081   -0.09072   -0.00371
  4 Au   -0.09067    0.04510   -0.32521
  5 Pd   -0.08089    0.05010   -0.16585
  6 Au   -0.11825    0.02819    0.16005
  7 Pd   -0.01977    0.08642    0.05536
  8 Pd    0.04887   -0.08673   -0.03160
  9 Pd    0.03286    0.04218    0.00807
 10 Pd    0.07202   -0.02795   -0.13478
 11 Pd    0.02498    0.00767   -0.04657
 12 Pd    0.05336    0.05349   -0.06954
 13 Pd   -0.04208   -0.05862    0.02603
 14 Pd   -0.05827    0.00524   -0.03647
 15 Pd    0.03662    0.01457    0.08285
 16 Pd    0.03829   -0.10936    0.04294
 17 Pd    0.03522   -0.02252   -0.04009
 18 Pd    0.03967   -0.01487    0.16350
 19 Pd    0.02903   -0.04381    0.16856
 20 Pd   -0.00543   -0.02960   -0.05089
 21 Pd   -0.05401   -0.04344   -0.05608
 22 Au   -0.12459    0.10984   -0.00734
 23 Pd    0.00631   -0.02551   -0.21517
 24 Pd    0.07824    0.01064    0.08226
 25 Pd    0.02829   -0.04993    0.11580
 26 Pd    0.01611    0.03198    0.03661
 27 Pd    0.01251    0.02728    0.03160
 28 Pd   -0.08171    0.07455   -0.20544
 29 Pd   -0.06468    0.06440   -0.17010
 30 Au   -0.06960    0.01285    0.12873
 31 Pd   -0.05133    0.06716    0.05819
 32 Pd    0.00164   -0.02870   -0.03567
 33 Au    0.01538   -0.02387   -0.12863
 34 Pd    0.03210   -0.02923   -0.03561
 35 Pd    0.05233   -0.11100   -0.15413
 36 Pd   -0.00771    0.09493    0.01962
 37 Au   -0.03760   -0.04238   -0.01961
 38 Pd   -0.10110    0.07626    0.06532
 39 Pd   -0.02430    0.02376    0.00477
 40 Au    0.09378    0.00797    0.03647
 41 Pd    0.04432   -0.03903    0.07725
 42 Pd   -0.01404   -0.01940    0.17844
 43 Au    0.01756    0.02905    0.20708
 44 Au    0.01304    0.00777    0.14576
 45 Pd    0.03464    0.06406   -0.01211
 46 Pd   -0.01158   -0.04584   -0.15245
 47 Au   -0.00610    0.08652    0.02740

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Au                 
                         PPd             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     6.307489   -0.000830   10.054113    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099893    2.145984   10.035827    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.558287    4.027072   10.806762    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809596    1.813227   10.826637    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.255800    3.660643   11.497382    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451971    1.475869   11.581584    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971007    3.292303   12.445595    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175773    1.095601   12.458675    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717881    2.885893   13.268998    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912646    0.710610   13.288764    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391591    2.533207   14.120831    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575721    0.380897   14.108840    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061587    2.175716   14.919351    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288809    0.014315   14.907903    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784684    1.818010   15.730699    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590997    4.014330   15.744908    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502028    1.471147   16.543221    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293926    3.623553   16.544605    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207728    1.110147   17.418575    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984335    3.254978   17.443619    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.869562    0.753834   18.162736    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669900    2.925226   18.169775    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.566426    0.407065   19.033291    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386212    2.567756   18.937458    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904128    4.402375   10.052594    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671523    6.574917   10.052804    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179282    8.433236   10.839584    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393804    6.251848   10.803122    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.834216    8.077510   11.576780    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.069771    5.914488   11.577229    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.539849    7.729721   12.452729    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740814    5.518319   12.430169    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.321749    7.339503   13.280543    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.483915    5.113826   13.286882    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972837    6.988794   14.078141    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173392    4.761043   14.100880    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.651084    6.619117   14.914820    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.891922    4.389900   14.917820    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374668    6.255128   15.720209    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163559    8.457918   15.719542    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.069891    5.857867   16.562836    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881246    8.071811   16.528187    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781864    5.467235   17.433919    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.586478    7.702008   17.453297    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.482561    5.115187   18.263270    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.283630    7.357828   18.190593    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.171065    4.746845   18.963330    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.967082    6.972502   19.049801    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:35:19  -139.355748  -1.96
iter:   2 19:36:34  -140.835134  -2.18  -2.17
iter:   3 19:37:40  -139.826594  -2.46  -2.08
iter:   4 19:38:44  -137.907976  -3.17  -2.12
iter:   5 19:39:49  -137.875799  -3.71  -2.81
iter:   6 19:40:54  -137.857405c -4.26  -2.87
iter:   7 19:41:58  -137.850070c -4.38  -3.02
iter:   8 19:43:03  -137.848390c -4.39  -3.13
iter:   9 19:44:08  -137.846655c -4.82  -3.26
iter:  10 19:45:12  -137.846483c -5.11  -3.35
iter:  11 19:46:17  -137.845494c -5.24  -3.46
iter:  12 19:47:22  -137.845401c -5.42  -3.62
iter:  13 19:48:26  -137.845471c -5.71  -3.65
iter:  14 19:49:31  -137.845217c -5.92  -3.79
iter:  15 19:50:37  -137.844981c -6.06  -3.92
iter:  16 19:51:43  -137.845094c -6.17  -3.90
iter:  17 19:52:49  -137.844784c -6.41  -4.01c
iter:  18 19:53:54  -137.844708c -6.72  -4.22c
iter:  19 19:55:00  -137.844744c -6.90  -4.27c
iter:  20 19:56:06  -137.844700c -6.92  -4.32c
iter:  21 19:57:11  -137.844648c -7.22  -4.46c
iter:  22 19:58:18  -137.844717c -7.48c -4.46c

Converged after 22 iterations.

Dipole moment: (-156.216574, 0.821359, -0.094499) |e|*Ang

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

Kinetic:       -237.552539
Potential:      +33.970263
External:        +0.000000
XC:             +70.502696
Entropy (-ST):   -2.627671
Local:           -3.451301
--------------------------
Free energy:   -139.158552
Extrapolated:  -137.844717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40008    1.47378
  0   358     -0.38463    1.41174
  0   359     -0.34894    1.25357
  0   360     -0.31566    1.09257

  1   357     -0.33191    1.17237
  1   358     -0.32435    1.13545
  1   359     -0.31973    1.11272
  1   360     -0.29197    0.97439


Fermi level: -0.29709

No gap

Forces in eV/Ang:
  0 Pd    0.02162   -0.00716    0.04410
  1 Pd    0.11421   -0.07760    0.01277
  2 Pd   -0.00779    0.00980   -0.00698
  3 Pd   -0.04274    0.02031   -0.02469
  4 Au    0.00602    0.01480   -0.19252
  5 Pd    0.02834   -0.00949   -0.10802
  6 Au   -0.05068    0.04312   -0.00338
  7 Pd   -0.04959    0.05927    0.06379
  8 Pd   -0.01410    0.06111    0.00469
  9 Pd   -0.00966    0.04806   -0.01588
 10 Pd    0.02188    0.04274   -0.15738
 11 Pd    0.01313   -0.00862   -0.05294
 12 Pd    0.03482    0.02630    0.03993
 13 Pd   -0.00928   -0.02971    0.08815
 14 Pd    0.00338    0.02075   -0.02567
 15 Pd    0.03216    0.05052    0.01155
 16 Pd    0.00041   -0.10428   -0.04146
 17 Pd    0.03349    0.07262   -0.12787
 18 Pd   -0.00082   -0.02361    0.04579
 19 Pd   -0.00195    0.04942    0.02948
 20 Pd    0.04297   -0.07616    0.01664
 21 Pd   -0.00219   -0.00625   -0.01949
 22 Au   -0.09446    0.05105    0.00942
 23 Pd   -0.01150   -0.03316   -0.05037
 24 Pd   -0.01218   -0.05384    0.03592
 25 Pd    0.04886    0.01281    0.03171
 26 Pd    0.00538    0.01113   -0.00061
 27 Pd   -0.03596    0.02295    0.02998
 28 Pd    0.02144    0.00910   -0.10889
 29 Pd   -0.02702   -0.05259   -0.09611
 30 Au   -0.02787    0.00705    0.07710
 31 Pd   -0.02876    0.01047    0.15342
 32 Pd   -0.06934   -0.04550   -0.00055
 33 Au    0.00882   -0.01027   -0.04101
 34 Pd    0.00638   -0.05426   -0.01092
 35 Pd   -0.02330   -0.00246   -0.10028
 36 Pd    0.00557   -0.03739    0.08796
 37 Au    0.02919    0.02138    0.07866
 38 Pd   -0.02272   -0.03676    0.05606
 39 Pd    0.00752   -0.05623    0.00214
 40 Au    0.05585    0.00200   -0.08224
 41 Pd    0.02409   -0.04868    0.08804
 42 Pd   -0.02233    0.02557    0.06349
 43 Au   -0.03929   -0.00198    0.13400
 44 Au   -0.00494    0.05007    0.04333
 45 Pd    0.04854   -0.02649    0.00686
 46 Pd    0.01197    0.00011   -0.04695
 47 Au   -0.02075    0.06091    0.00197

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Au                 
                         PPd             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     6.317591   -0.001687   10.073131    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.123865    2.119995   10.045439    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.550803    4.028028   10.803383    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807474    1.810577   10.824149    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.249923    3.663323   11.435099    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448132    1.477525   11.551017    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.959967    3.298449   12.446890    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167377    1.105981   12.469703    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721903    2.884676   13.267372    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915129    0.714879   13.288600    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398167    2.533189   14.098170    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576102    0.382387   14.101878    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065551    2.176900   14.924103    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287775    0.010952   14.920235    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782243    1.818706   15.725044    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597247    4.019296   15.750374    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505978    1.453755   16.535987    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302154    3.626535   16.522601    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213838    1.108178   17.437437    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986686    3.253572   17.464649    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871241    0.745447   18.158371    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664521    2.922067   18.161136    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.545278    0.424736   19.038096    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385174    2.562631   18.910936    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.910164    4.395505   10.069448    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680449    6.571812   10.069914    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180637    8.436620   10.844030    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390625    6.259965   10.805494    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.828731    8.083583   11.544224    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062970    5.917451   11.547557    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.529598    7.737261   12.466538    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.730204    5.525463   12.449569    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.318732    7.333887   13.280094    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485304    5.108765   13.279169    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974454    6.984667   14.072249    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170322    4.757388   14.082698    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.648976    6.620073   14.928197    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.899030    4.390703   14.929351    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367172    6.256145   15.727471    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161401    8.455438   15.717091    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.079506    5.857441   16.552848    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887754    8.065355   16.538491    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780499    5.465315   17.458549    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.585061    7.703654   17.492656    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.481591    5.120189   18.285841    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.292253    7.360674   18.190728    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.171236    4.742683   18.943531    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.962649    6.985605   19.057323    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:59:53  -138.645944  -2.12
iter:   2 20:01:00  -139.170169  -2.43  -2.29
iter:   3 20:02:05  -139.047434  -2.78  -2.27
iter:   4 20:03:11  -137.918361  -3.39  -2.23
iter:   5 20:04:18  -137.910227  -4.14  -2.99
iter:   6 20:05:24  -137.903524c -4.30  -3.03
iter:   7 20:06:30  -137.899675c -4.51  -3.13
iter:   8 20:07:37  -137.897519c -4.79  -3.27
iter:   9 20:08:43  -137.896573c -5.03  -3.38
iter:  10 20:09:50  -137.903919c -5.05  -3.50
iter:  11 20:10:56  -137.896176c -5.29  -3.31
iter:  12 20:12:02  -137.896161c -5.83  -3.70
iter:  13 20:13:09  -137.896083c -5.94  -3.80
iter:  14 20:14:16  -137.896057c -5.79  -3.93
iter:  15 20:15:21  -137.895982c -6.41  -4.11c
iter:  16 20:16:28  -137.895828c -6.52  -4.16c
iter:  17 20:17:34  -137.895985c -6.82  -4.13c
iter:  18 20:18:39  -137.895813c -6.79  -4.18c
iter:  19 20:19:36  -137.895787c -6.94  -4.35c
iter:  20 20:20:32  -137.895811c -7.30  -4.43c
iter:  21 20:21:28  -137.895847c -7.26  -4.53c
iter:  22 20:22:17  -137.895867c -7.54c -4.74c

Converged after 22 iterations.

Dipole moment: (-155.705340, 1.060579, -0.093190) |e|*Ang

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

Kinetic:       -239.162884
Potential:      +35.212730
External:        +0.000000
XC:             +70.798308
Entropy (-ST):   -2.615584
Local:           -3.436229
--------------------------
Free energy:   -139.203659
Extrapolated:  -137.895867

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40780    1.46892
  0   358     -0.39177    1.40408
  0   359     -0.35484    1.23916
  0   360     -0.32435    1.09117

  1   357     -0.33975    1.16683
  1   358     -0.33102    1.12414
  1   359     -0.32598    1.09926
  1   360     -0.30058    0.97256


Fermi level: -0.30606

No gap

Forces in eV/Ang:
  0 Pd   -0.01010   -0.00675   -0.01161
  1 Pd    0.04372    0.01604   -0.04293
  2 Pd    0.00517    0.01360    0.00778
  3 Pd   -0.01539    0.05981   -0.01023
  4 Au    0.05163   -0.00886   -0.07859
  5 Pd    0.03978   -0.00754   -0.03193
  6 Au   -0.01972    0.03518    0.03600
  7 Pd   -0.01348    0.01291    0.04478
  8 Pd   -0.03922    0.08364    0.00058
  9 Pd   -0.03583    0.01160   -0.01294
 10 Pd   -0.02457    0.04156   -0.07966
 11 Pd   -0.01793   -0.01630   -0.02339
 12 Pd    0.01944    0.01437    0.03970
 13 Pd    0.00190   -0.01498    0.08354
 14 Pd    0.04849   -0.01268    0.00084
 15 Pd    0.05390    0.00919    0.00473
 16 Pd   -0.01013   -0.00313   -0.07351
 17 Pd   -0.03219    0.04252   -0.06937
 18 Pd   -0.01637   -0.00997   -0.03290
 19 Pd   -0.01357    0.03661   -0.03790
 20 Pd    0.01746   -0.01784    0.02230
 21 Pd    0.04155    0.03501   -0.00879
 22 Au   -0.02069    0.00745    0.04116
 23 Pd   -0.02216    0.00686   -0.00011
 24 Pd   -0.03158   -0.02477   -0.02011
 25 Pd    0.01729    0.01684    0.00392
 26 Pd   -0.00408   -0.04410    0.01412
 27 Pd   -0.04073    0.00170    0.02409
 28 Pd    0.05773   -0.04657    0.00138
 29 Pd    0.00544   -0.06600   -0.01138
 30 Au    0.00245   -0.02017    0.06425
 31 Pd    0.00731   -0.01048    0.07958
 32 Pd   -0.06306   -0.00532    0.01781
 33 Au   -0.00655    0.01758   -0.00222
 34 Pd   -0.02571    0.00665   -0.02305
 35 Pd   -0.00792    0.03306   -0.07334
 36 Pd    0.03977   -0.03070    0.10840
 37 Au   -0.00281   -0.01232    0.05337
 38 Pd    0.00659   -0.05554    0.04649
 39 Pd    0.03521   -0.06547   -0.01148
 40 Au    0.00635    0.02208   -0.05691
 41 Pd    0.00304   -0.02181    0.01738
 42 Pd   -0.00787    0.04029    0.02884
 43 Au   -0.03167   -0.01048    0.06587
 44 Au   -0.00044    0.01173   -0.02738
 45 Pd    0.01316   -0.07451    0.00429
 46 Pd    0.01330    0.02870    0.00435
 47 Au   -0.01982   -0.01655    0.00351

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Au                 
                         PPd             Au        
                    Au             Pd              
              Pd    Pd      Pd     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     6.320604   -0.002618   10.079350    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.137043    2.111878   10.043969    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.548093    4.029954   10.803113    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806407    1.815990   10.822560    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.253304    3.663093   11.401188    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450072    1.477966   11.535742    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.953429    3.304511   12.453457    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163483    1.110768   12.478678    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719368    2.892392   13.266317    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912065    0.716821   13.287457    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397535    2.536916   14.082256    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573534    0.381275   14.097277    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068981    2.178699   14.929622    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287639    0.008165   14.933869    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787099    1.816567   15.723302    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606335    4.020966   15.753614    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506674    1.448625   16.524691    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300583    3.630659   16.507839    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214753    1.106748   17.441023    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986217    3.255638   17.469226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872663    0.741932   18.158374    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667334    2.925254   18.156367    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.535593    0.432623   19.045407    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382216    2.562297   18.899249    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.909693    4.391163   10.073677    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685181    6.571819   10.077851    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180612    8.432060   10.848226    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385174    6.263229   10.808859    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832574    8.080284   11.532266    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061186    5.912426   11.534958    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.525825    7.737853   12.479356    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.727066    5.527383   12.463630    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.311586    7.332150   13.282061    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.484828    5.109024   13.276068    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971722    6.985553   14.066640    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169079    4.759506   14.067375    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.653057    6.618455   14.945603    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.900569    4.388333   14.938656    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.364823    6.251090   15.735299    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164670    8.447854   15.714374    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.083242    5.860170   16.544028    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890519    8.061083   16.542675    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779585    5.468708   17.472466    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.581797    7.703275   17.515789    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.481359    5.122189   18.291857    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296345    7.353453   18.191022    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.172559    4.744305   18.935811    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.958713    6.987646   19.061362    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:23:30  -138.030825  -2.63
iter:   2 20:24:21  -138.484995  -3.12  -2.70
iter:   3 20:25:27  -138.091962  -3.37  -2.38
iter:   4 20:26:41  -137.919843  -4.12  -2.64
iter:   5 20:28:02  -137.918336c -4.72  -3.26
iter:   6 20:29:23  -137.916080c -4.80  -3.32
iter:   7 20:30:44  -137.915138c -5.03  -3.48
iter:   8 20:32:05  -137.915528c -5.45  -3.62
iter:   9 20:33:21  -137.915045c -5.56  -3.69
iter:  10 20:34:37  -137.915144c -5.69  -3.68
iter:  11 20:35:52  -137.914816c -6.08  -3.88
iter:  12 20:37:05  -137.914870c -6.26  -3.96
iter:  13 20:38:20  -137.914781c -6.37  -4.10c
iter:  14 20:39:34  -137.914759c -6.50  -4.27c
iter:  15 20:40:48  -137.914603c -6.89  -4.39c
iter:  16 20:42:02  -137.914704c -7.09  -4.40c
iter:  17 20:43:15  -137.914619c -7.30  -4.41c
iter:  18 20:44:28  -137.914652c -7.55c -4.55c

Converged after 18 iterations.

Dipole moment: (-155.822009, 1.169239, -0.089498) |e|*Ang

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

Kinetic:       -240.055234
Potential:      +35.899203
External:        +0.000000
XC:             +70.970153
Entropy (-ST):   -2.611816
Local:           -3.422866
--------------------------
Free energy:   -139.220560
Extrapolated:  -137.914652

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41244    1.46903
  0   358     -0.39554    1.40060
  0   359     -0.35877    1.23594
  0   360     -0.32941    1.09341

  1   357     -0.34373    1.16379
  1   358     -0.33437    1.11794
  1   359     -0.32932    1.09296
  1   360     -0.30524    0.97283


Fermi level: -0.31067

No gap

Forces in eV/Ang:
  0 Pd   -0.01448    0.00031   -0.00896
  1 Pd    0.01067    0.02559   -0.03131
  2 Pd    0.01727    0.01041    0.00278
  3 Pd    0.00122    0.02081    0.02162
  4 Au    0.03274   -0.01272   -0.03820
  5 Pd    0.02114   -0.00666    0.00457
  6 Au    0.00869   -0.01043   -0.01006
  7 Pd    0.00710   -0.01421   -0.00610
  8 Pd   -0.03231    0.03223   -0.00290
  9 Pd   -0.01926    0.00930   -0.02839
 10 Pd   -0.02287    0.01099   -0.04283
 11 Pd   -0.02290   -0.00144   -0.02665
 12 Pd   -0.00216   -0.01172    0.03197
 13 Pd    0.01093    0.00387    0.04089
 14 Pd    0.02897   -0.01471    0.01074
 15 Pd   -0.00324   -0.00283   -0.01424
 16 Pd   -0.01193    0.01413   -0.02419
 17 Pd   -0.00632    0.01453   -0.01776
 18 Pd   -0.00670   -0.00939   -0.04640
 19 Pd   -0.00583    0.01361   -0.05224
 20 Pd   -0.00529    0.01020   -0.00823
 21 Pd    0.02159    0.02408   -0.01617
 22 Au    0.00628   -0.00301    0.01411
 23 Pd   -0.00940    0.01215   -0.00072
 24 Pd   -0.02515    0.00208   -0.01952
 25 Pd   -0.00635    0.01005   -0.00515
 26 Pd    0.00328   -0.03030    0.01607
 27 Pd   -0.01818   -0.01363    0.01207
 28 Pd    0.02780   -0.02034    0.02579
 29 Pd    0.01146   -0.03418    0.00417
 30 Au    0.01631   -0.00322    0.03013
 31 Pd    0.01515   -0.01305    0.02223
 32 Pd   -0.03864    0.01174    0.01495
 33 Au   -0.00058    0.01486    0.00729
 34 Pd   -0.00274    0.00704   -0.02246
 35 Pd   -0.01343    0.03941   -0.02268
 36 Pd    0.01315   -0.02814    0.06193
 37 Au    0.01141    0.00533    0.04525
 38 Pd    0.01795   -0.02459    0.01679
 39 Pd    0.02044   -0.01475    0.00047
 40 Au   -0.00690   -0.00606   -0.02922
 41 Pd   -0.00164    0.00637    0.01037
 42 Pd   -0.01290    0.01765    0.00375
 43 Au   -0.01614    0.01666    0.03784
 44 Au    0.00353   -0.00378   -0.02438
 45 Pd   -0.00725   -0.03616   -0.00793
 46 Pd    0.00563    0.01562   -0.00078
 47 Au   -0.00757   -0.02772   -0.00386

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Au                 
                         PPd             Au        
                    Au             Pd              
              Pd    Pd      Pd     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     6.320221   -0.002698   10.081085    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.143346    2.111213   10.039851    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.549412    4.032004   10.803287    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806683    1.819409   10.825293    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.257908    3.661620   11.382823    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452798    1.477548   11.530448    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951898    3.304758   12.454695    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163177    1.110814   12.480626    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714606    2.898071   13.265331    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908923    0.719112   13.283066    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394857    2.539104   14.070453    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569779    0.380957   14.091676    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069979    2.177800   14.935219    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288865    0.007544   14.943614    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791881    1.813977   15.723986    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.608385    4.021217   15.753098    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505541    1.448019   16.518667    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299940    3.633618   16.500742    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214556    1.104855   17.437046    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985588    3.257659   17.464754    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872190    0.742116   18.156538    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670476    2.929038   18.152103    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.532526    0.435541   19.049255    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380188    2.563611   18.893714    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906764    4.390327   10.073111    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685871    6.572766   10.080497    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181278    8.426973   10.852018    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381268    6.262495   10.811713    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.836621    8.077407   11.530441    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061696    5.906948   11.530187    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.526420    7.737957   12.488202    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.727750    5.526715   12.471231    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.304228    7.333062   13.284409    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.484816    5.110867   13.275146    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971040    6.986413   14.061542    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167094    4.764782   14.058705    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655730    6.614740   14.959290    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.902620    4.388300   14.947723    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365855    6.247012   15.740295    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168115    8.444130   15.713772    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.084168    5.859905   16.537650    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891510    8.060529   16.546137    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777318    5.471800   17.478550    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.578794    7.705968   17.529797    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.481890    5.122320   18.291715    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.296797    7.347172   18.189818    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.173590    4.746421   18.931933    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.956493    6.985222   19.062236    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:46:17  -138.016264  -3.01
iter:   2 20:47:31  -139.517320  -3.02  -2.74
iter:   3 20:48:46  -137.939305  -3.39  -2.16
iter:   4 20:50:01  -137.922828  -4.24  -3.11
iter:   5 20:51:15  -137.921375c -5.07  -3.44
iter:   6 20:52:30  -137.920682c -5.21  -3.50
iter:   7 20:53:45  -137.920254c -5.36  -3.62
iter:   8 20:54:58  -137.920271c -5.69  -3.78
iter:   9 20:56:10  -137.921454c -5.96  -3.87
iter:  10 20:57:18  -137.920298c -6.11  -3.72
iter:  11 20:58:31  -137.920360c -6.10  -4.06c
iter:  12 20:59:45  -137.920320c -6.48  -4.23c
iter:  13 21:00:50  -137.920263c -6.84  -4.33c
iter:  14 21:01:53  -137.920216c -6.94  -4.45c
iter:  15 21:02:57  -137.920118c -7.09  -4.51c
iter:  16 21:03:59  -137.920195c -7.62c -4.50c

Converged after 16 iterations.

Dipole moment: (-155.872845, 1.232510, -0.089535) |e|*Ang

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

Kinetic:       -240.382705
Potential:      +36.168522
External:        +0.000000
XC:             +71.021029
Entropy (-ST):   -2.611861
Local:           -3.421111
--------------------------
Free energy:   -139.226125
Extrapolated:  -137.920195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41522    1.47331
  0   358     -0.39728    1.40084
  0   359     -0.36085    1.23785
  0   360     -0.33142    1.09508

  1   357     -0.34488    1.16124
  1   358     -0.33515    1.11353
  1   359     -0.33046    1.09032
  1   360     -0.30703    0.97340


Fermi level: -0.31235

No gap

Forces in eV/Ang:
  0 Pd   -0.00601   -0.00423    0.00247
  1 Pd    0.00580   -0.00224   -0.01457
  2 Pd    0.00424    0.00111    0.00288
  3 Pd    0.01003   -0.00463    0.01061
  4 Au    0.00922   -0.01203   -0.00331
  5 Pd    0.00351    0.00241    0.01776
  6 Au    0.00369   -0.00677    0.00666
  7 Pd    0.00994   -0.00768   -0.01656
  8 Pd   -0.00644    0.00246    0.00443
  9 Pd   -0.00677   -0.00656    0.00481
 10 Pd   -0.00286   -0.00450   -0.00193
 11 Pd   -0.00792   -0.00096    0.00257
 12 Pd   -0.00726   -0.00115   -0.01752
 13 Pd   -0.00763    0.00592    0.00464
 14 Pd    0.00145   -0.01131   -0.01082
 15 Pd   -0.00452   -0.00954   -0.01832
 16 Pd   -0.00108    0.01478   -0.00452
 17 Pd   -0.00380   -0.01278   -0.00016
 18 Pd   -0.00442   -0.00010   -0.01859
 19 Pd   -0.00287   -0.00631   -0.02196
 20 Pd   -0.00675    0.00983   -0.00056
 21 Pd   -0.00150    0.00086   -0.00016
 22 Au    0.00085    0.00528    0.00496
 23 Pd    0.00556    0.00318   -0.00445
 24 Pd    0.00106    0.00963   -0.00549
 25 Pd   -0.01158    0.00714    0.00735
 26 Pd   -0.00032   -0.00669    0.00238
 27 Pd    0.00013   -0.00429    0.00300
 28 Pd    0.00422   -0.00355    0.02445
 29 Pd    0.00480   -0.00199    0.01671
 30 Au    0.00240    0.00130    0.00304
 31 Pd    0.00984   -0.01038   -0.00982
 32 Pd    0.00681    0.01579    0.01332
 33 Au   -0.00163   -0.00492    0.01468
 34 Pd    0.00275    0.01080   -0.00360
 35 Pd    0.00592    0.00025   -0.00067
 36 Pd    0.00194    0.01255    0.01773
 37 Au   -0.00731   -0.00624   -0.00944
 38 Pd    0.00349    0.00641   -0.00110
 39 Pd    0.01504    0.00322   -0.00734
 40 Au   -0.00770    0.00284   -0.00439
 41 Pd   -0.00287    0.00851   -0.00785
 42 Pd    0.00038    0.00554    0.00800
 43 Au    0.00239    0.01239    0.01536
 44 Au   -0.00531    0.00071   -0.01728
 45 Pd   -0.00670    0.00331   -0.00683
 46 Pd    0.00407   -0.00431   -0.00200
 47 Au   -0.00402   -0.01215   -0.00398

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    29.382    29.382   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    120.604   120.604   1.3% ||
Hamiltonian:                                17.986     0.097   0.0% |
 Atomic:                                     4.207     3.225   0.0% |
  XC Correction:                             0.982     0.982   0.0% |
 Calculate atomic Hamiltonians:              9.142     9.142   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 4.487     4.487   0.0% |
LCAO initialization:                        97.723     0.281   0.0% |
 LCAO eigensolver:                           5.525     0.001   0.0% |
  Calculate projections:                     0.032     0.032   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.433     0.433   0.0% |
  Potential matrix:                          4.996     4.996   0.1% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              90.832    90.832   1.0% |
 Set positions (LCAO WFS):                   1.085     0.235   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.583     0.583   0.0% |
  ST tci:                                    0.211     0.211   0.0% |
  mktci:                                     0.054     0.054   0.0% |
PWDescriptor:                                0.550     0.550   0.0% |
Redistribute:                                0.058     0.058   0.0% |
SCF-cycle:                                9239.266   691.261   7.2% |--|
 Davidson:                                7377.723  1306.451  13.7% |----|
  Apply H:                                 782.894   767.631   8.0% |--|
   HMM T:                                   15.264    15.264   0.2% |
  Subspace diag:                          1302.303     0.035   0.0% |
   calc_h_matrix:                          991.967   212.447   2.2% ||
    Apply H:                               779.520   763.563   8.0% |--|
     HMM T:                                 15.957    15.957   0.2% |
   diagonalize:                             21.278    21.278   0.2% |
   rotate_psi:                             289.023   289.023   3.0% ||
  calc. matrices:                         2812.840  1229.383  12.9% |----|
   Apply H:                               1583.457  1552.604  16.3% |------|
    HMM T:                                  30.853    30.853   0.3% |
  diagonalize:                             706.198   706.198   7.4% |--|
  rotate_psi:                              467.037   467.037   4.9% |-|
 Density:                                  759.928     0.007   0.0% |
  Atomic density matrices:                   1.554     1.554   0.0% |
  Mix:                                     286.621   286.621   3.0% ||
  Multipole moments:                         0.100     0.100   0.0% |
  Pseudo density:                          471.645   471.639   4.9% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              385.262     2.196   0.0% |
  Atomic:                                   50.021    28.366   0.3% |
   XC Correction:                           21.656    21.656   0.2% |
  Calculate atomic Hamiltonians:           227.172   227.172   2.4% ||
  Communicate:                               0.383     0.383   0.0% |
  Poisson:                                   1.201     1.201   0.0% |
  XC 3D grid:                              104.288   104.288   1.1% |
 Orthonormalize:                            25.092     0.003   0.0% |
  calc_s_matrix:                             4.343     4.343   0.0% |
  inverse-cholesky:                          0.449     0.449   0.0% |
  projections:                              13.922    13.922   0.1% |
  rotate_psi_s:                              6.376     6.376   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      39.826    39.826   0.4% |
-------------------------------------------------------------------
Total:                                              9545.397 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 21:04:19 2023
