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

User:   lacmarco@node048.cluster
Date:   Thu Mar 23 06:24:57 2023
Arch:   x86_64
Pid:    91564
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.54 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  432 bands from LCAO basis set

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Au             Au        
                   Pd             Pd              
             Pd     Pd      Au     Pd             
              Pd      Au     Pd                   
        Au             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Au     Au      Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Au             Pd             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 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 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     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 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 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 Pd    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 Au     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 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     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 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 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 06:29:15  -176.246188
iter:   2 06:30:37  -167.227025  -1.32  -1.21
iter:   3 06:31:57  -180.531755  -1.46  -1.26
iter:   4 06:33:16  -158.163841  -1.41  -1.22
iter:   5 06:34:37  -147.828650  -0.67  -1.33
iter:   6 06:35:59  -142.902146  -1.65  -1.69
iter:   7 06:37:21  -140.567305  -2.22  -1.80
iter:   8 06:38:41  -140.334104  -1.87  -1.83
iter:   9 06:40:03  -138.013983  -2.45  -1.90
iter:  10 06:41:25  -137.063535  -2.40  -1.98
iter:  11 06:42:46  -137.141443  -2.63  -2.08
iter:  12 06:44:09  -136.944391c -2.98  -2.19
iter:  13 06:45:29  -136.905727c -3.34  -2.28
iter:  14 06:46:51  -136.826719c -3.28  -2.34
iter:  15 06:48:13  -136.691212c -3.29  -2.41
iter:  16 06:49:35  -136.562433c -3.57  -2.51
iter:  17 06:50:56  -136.549841c -4.04  -2.77
iter:  18 06:52:19  -136.531445c -4.15  -2.85
iter:  19 06:53:41  -136.543775c -4.10  -3.00
iter:  20 06:55:03  -136.525309c -4.54  -3.05
iter:  21 06:56:25  -136.525619c -5.01  -3.25
iter:  22 06:57:46  -136.523877c -5.28  -3.43
iter:  23 06:59:09  -136.525346c -5.43  -3.48
iter:  24 07:00:29  -136.524480c -5.70  -3.53
iter:  25 07:01:51  -136.525130c -5.91  -3.64
iter:  26 07:03:12  -136.523310c -5.73  -3.66
iter:  27 07:04:26  -136.525336c -6.26  -3.83
iter:  28 07:05:30  -136.523371c -6.12  -3.75
iter:  29 07:06:31  -136.523855c -6.69  -3.99
iter:  30 07:07:38  -136.523360c -6.61  -4.04c
iter:  31 07:09:00  -136.523608c -7.05  -4.20c
iter:  32 07:10:21  -136.523432c -7.06  -4.36c
iter:  33 07:11:41  -136.523890c -7.13  -4.43c
iter:  34 07:13:01  -136.523546c -7.58c -4.45c

Converged after 34 iterations.

Dipole moment: (-158.615288, -1.800530, -0.057365) |e|*Ang

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

Kinetic:       -218.943166
Potential:      +22.954185
External:        +0.000000
XC:             +63.963711
Entropy (-ST):   -2.509617
Local:           -3.243467
--------------------------
Free energy:   -137.778355
Extrapolated:  -136.523546

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.37753    1.54701
  0   355     -0.36040    1.48417
  0   356     -0.33138    1.36561
  0   357     -0.30212    1.23268

  1   354     -0.32014    1.31595
  1   355     -0.30121    1.22838
  1   356     -0.28207    1.13593
  1   357     -0.26845    1.06856


Fermi level: -0.25471

No gap

Forces in eV/Ang:
  0 Pd    0.04059   -0.04330    0.44528
  1 Pd    0.06903   -0.05984    0.47089
  2 Pd   -0.08281   -0.05412    0.00042
  3 Pd    0.02641    0.09875   -0.04051
  4 Pd    0.05171   -0.08127   -0.38671
  5 Pd    0.03082    0.07914   -0.40141
  6 Pd   -0.05281    0.26237   -0.27370
  7 Pd   -0.27893    0.16149   -0.38480
  8 Pd    0.00945    0.12809   -0.07473
  9 Au    0.11063    0.06304   -0.23629
 10 Pd    0.00436   -0.01147    0.06791
 11 Au    0.22852   -0.03013    0.09044
 12 Au   -0.17455    0.13665    0.07005
 13 Pd   -0.10199    0.19933   -0.13416
 14 Pd    0.14178    0.26485    0.13080
 15 Pd   -0.21522   -0.16942    0.12062
 16 Pd    0.04382    0.16077    0.15784
 17 Pd   -0.14881   -0.41702    0.05792
 18 Pd   -0.10324    0.17672    0.29989
 19 Pd    0.17282   -0.09423    0.32266
 20 Au    0.04579    0.23884    0.41182
 21 Pd    0.12043    0.06659   -0.13018
 22 Pd   -0.04938    0.12291   -0.35988
 23 Pd   -0.10193    0.03360   -0.39591
 24 Pd    0.08764   -0.05462    0.48762
 25 Pd    0.05108   -0.04230    0.45168
 26 Pd   -0.03734    0.03197   -0.14781
 27 Pd   -0.02270    0.01593   -0.13884
 28 Pd    0.04843   -0.12893   -0.47828
 29 Pd    0.11115   -0.07762   -0.37623
 30 Pd   -0.17105    0.14341   -0.30897
 31 Pd   -0.21372    0.02855   -0.16595
 32 Au    0.11052    0.05654   -0.25193
 33 Au   -0.19037   -0.32676   -0.22712
 34 Pd    0.17971   -0.25040   -0.00808
 35 Pd    0.21396   -0.17240   -0.14368
 36 Pd   -0.28589   -0.12677   -0.13541
 37 Pd    0.21797    0.06525   -0.16944
 38 Au   -0.21357   -0.18012   -0.05804
 39 Pd    0.06165    0.16704   -0.04342
 40 Au    0.59472   -0.11813   -0.19390
 41 Pd    0.16107   -0.04633    0.06671
 42 Pd    0.12844   -0.18191    0.24400
 43 Au   -0.31308    0.13187    0.72900
 44 Pd   -0.23683   -0.25727    0.09147
 45 Au   -0.15900    0.35607    0.76897
 46 Au   -0.03958   -0.28772    0.33225
 47 Pd    0.13518    0.01812   -0.15144

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284945   -0.004330   10.044528    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082975    2.192661   10.047089    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579825    4.025437   10.819429    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795562    1.842079   10.815335    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286057    3.656282   11.600102    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488781    1.473678   11.598633    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968384    3.324205   12.430790    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150586    1.115472   12.419680    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691459    2.944336   13.270073    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906390    0.739186   13.253918    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383729    2.563938   14.103724    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.610959    0.363428   14.105978    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.058617    2.212310   14.923325    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270687    0.019933   14.902904    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807098    1.858689   15.748786    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566585    4.013907   15.747768    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490082    1.481840   16.570877    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.266005    3.622707   16.560885    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168155    1.116995   17.404468    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990947    3.288545   17.406746    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.899906    0.756766   18.235048    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702557    2.938186   18.180848    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583168    0.378732   18.977265    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373100    2.568446   18.973662    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880022    4.391828   10.048762    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671552    6.591705   10.045168    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174745    8.431337   10.804605    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381023    6.231087   10.805503    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.876101    8.048806   11.590946    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.087187    5.855291   11.601150    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546932    7.709599   12.427263    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747479    5.499467   12.441565    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.291938    7.334471   13.252354    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.466663    5.097496   13.254834    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.991636    6.937336   14.096125    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.199875    4.746491   14.082565    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.637855    6.583258   14.902779    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.893055    4.403815   14.899376    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.361936    6.211482   15.729902    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.184644    8.444843   15.731365    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.135544    5.851240   16.535703    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887365    8.057065   16.561764    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781696    5.478421   17.398879    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.532730    7.708444   17.447380    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.462016    5.104445   18.203013    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.264986    7.364424   18.270763    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.174521    4.734959   19.046478    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.987183    6.964188   18.998109    ( 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 07:15:21  -156.732700  -1.20
iter:   2 07:16:48  -235.553096  -0.74  -1.61
iter:   3 07:18:19  -146.342920  -1.42  -1.26
iter:   4 07:19:51  -138.685326  -1.90  -1.88
iter:   5 07:21:21  -137.679999  -2.69  -2.19
iter:   6 07:22:53  -137.223476  -2.62  -2.31
iter:   7 07:24:24  -137.260703  -3.26  -2.42
iter:   8 07:25:56  -137.021031c -3.50  -2.42
iter:   9 07:27:27  -136.958258c -3.86  -2.64
iter:  10 07:28:58  -136.949699c -3.80  -2.80
iter:  11 07:30:29  -136.940796c -4.42  -2.94
iter:  12 07:31:59  -136.940881c -4.75  -3.02
iter:  13 07:33:30  -136.936008c -4.37  -3.08
iter:  14 07:35:00  -136.946294c -4.71  -3.22
iter:  15 07:36:31  -136.935610c -5.07  -3.23
iter:  16 07:38:01  -136.934898c -5.14  -3.40
iter:  17 07:39:30  -136.936140c -5.21  -3.58
iter:  18 07:41:00  -136.934903c -5.63  -3.66
iter:  19 07:42:29  -136.935443c -5.76  -3.74
iter:  20 07:43:58  -136.934266c -5.90  -3.84
iter:  21 07:45:28  -136.935219c -6.53  -3.96
iter:  22 07:46:58  -136.934471c -6.22  -3.97
iter:  23 07:48:28  -136.934360c -6.57  -4.13c
iter:  24 07:49:59  -136.934626c -6.80  -4.21c
iter:  25 07:51:29  -136.934477c -6.76  -4.34c
iter:  26 07:53:01  -136.934746c -7.06  -4.45c
iter:  27 07:54:31  -136.934572c -7.51c -4.62c

Converged after 27 iterations.

Dipole moment: (-156.430208, -1.797608, -0.063102) |e|*Ang

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

Kinetic:       -228.961009
Potential:      +31.372201
External:        +0.000000
XC:             +65.187385
Entropy (-ST):   -2.509127
Local:           -3.278586
--------------------------
Free energy:   -138.189136
Extrapolated:  -136.934572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38764    1.54404
  0   355     -0.37068    1.48160
  0   356     -0.34248    1.36621
  0   357     -0.31054    1.22065

  1   354     -0.33020    1.31193
  1   355     -0.30812    1.20913
  1   356     -0.29149    1.12839
  1   357     -0.27485    1.04585


Fermi level: -0.26567

No gap

Forces in eV/Ang:
  0 Pd    0.02578   -0.04849    0.11907
  1 Pd    0.07986   -0.03742    0.16282
  2 Pd    0.00324   -0.05751   -0.09578
  3 Pd    0.06990   -0.00817   -0.05915
  4 Pd   -0.05467    0.06537   -0.25730
  5 Pd   -0.11893    0.09216   -0.21787
  6 Pd   -0.05010    0.01645    0.06475
  7 Pd   -0.05489    0.10331    0.04923
  8 Pd   -0.03747   -0.08694   -0.04199
  9 Au    0.07177    0.06658   -0.03186
 10 Pd   -0.04985    0.04118   -0.07997
 11 Au   -0.06218    0.03998   -0.08236
 12 Au    0.12855   -0.01609   -0.04781
 13 Pd    0.03235   -0.09228    0.05464
 14 Pd   -0.03512   -0.00238   -0.01712
 15 Pd   -0.03258    0.00229   -0.03486
 16 Pd    0.01101   -0.05935   -0.06114
 17 Pd    0.04470    0.09658    0.02160
 18 Pd    0.04279   -0.04310    0.18981
 19 Pd    0.04364   -0.01170    0.19674
 20 Au   -0.03173    0.06403    0.21039
 21 Pd    0.01181    0.02752    0.05354
 22 Pd   -0.11053    0.16399   -0.06720
 23 Pd   -0.08802    0.00172   -0.08200
 24 Pd    0.07694   -0.02852    0.13940
 25 Pd    0.04720   -0.06957    0.16231
 26 Pd    0.04978   -0.01882   -0.13361
 27 Pd    0.03102   -0.05457   -0.07152
 28 Pd   -0.06717    0.03399   -0.24851
 29 Pd   -0.06689    0.05923   -0.27842
 30 Pd   -0.04660   -0.01240    0.04929
 31 Pd   -0.06501    0.06652   -0.00264
 32 Au   -0.02523   -0.06429   -0.03428
 33 Au    0.04187    0.02428   -0.06655
 34 Pd    0.00000    0.06127   -0.17120
 35 Pd   -0.04253    0.02361   -0.10415
 36 Pd    0.06328   -0.03265    0.00507
 37 Pd    0.11021   -0.14001   -0.10733
 38 Au    0.01597    0.05389    0.13596
 39 Pd   -0.00589   -0.00418    0.10469
 40 Au   -0.15513   -0.06220    0.11401
 41 Pd    0.00764    0.06892   -0.03305
 42 Pd    0.13543   -0.10012    0.19520
 43 Au    0.10709   -0.09469    0.29543
 44 Pd    0.01009    0.01994    0.04196
 45 Au   -0.04034   -0.01609    0.23949
 46 Au   -0.03288   -0.01637   -0.00455
 47 Pd    0.01193   -0.01504   -0.13710

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288934   -0.011126   10.068463    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094119    2.186851   10.076868    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578447    4.017316   10.807840    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804590    1.843200   10.807308    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280543    3.662460   11.560682    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475040    1.486528   11.563673    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961190    3.331804   12.432779    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137977    1.131433   12.417415    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687124    2.936548   13.263392    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.917445    0.748595   13.245009    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377786    2.568679   14.095493    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.608316    0.367624   14.097939    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.070450    2.213284   14.919034    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272425    0.013021   14.906652    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805877    1.864063   15.749509    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558040    4.010563   15.746126    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492351    1.478091   16.566847    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.268236    3.625487   16.564738    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171130    1.115554   17.433860    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999926    3.285114   17.437464    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.897043    0.769624   18.269326    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706561    2.942941   18.184548    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568730    0.401215   18.961435    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.360263    2.569372   18.955271    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891211    4.387207   10.076064    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678359    6.582378   10.074476    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179974    8.429741   10.785268    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384294    6.224820   10.793875    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869004    8.050165   11.550633    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.081464    5.860804   11.559397    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537633    7.711162   12.426626    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.735039    5.508132   12.437698    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.291246    7.327895   13.242817    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.467664    5.093452   13.241921    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.995478    6.939402   14.075224    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.199299    4.745664   14.066884    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.639406    6.576594   14.900499    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.911058    4.388258   14.882758    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.359304    6.214157   15.745123    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185250    8.447908   15.743112    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.129474    5.841184   16.545363    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891733    8.064419   16.559189    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.800839    5.462410   17.427730    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.539004    7.699799   17.498733    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.458176    5.101360   18.210049    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.256703    7.370087   18.316197    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.169694    4.726827   19.053029    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.991517    6.962755   18.978272    ( 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 07:56:42  -143.336596  -1.73
iter:   2 07:58:10  -175.703057  -1.30  -1.86
iter:   3 07:59:39  -140.260605  -1.88  -1.50
iter:   4 08:01:09  -137.383745  -2.39  -2.12
iter:   5 08:02:38  -137.198948  -3.30  -2.51
iter:   6 08:04:08  -137.083475c -3.19  -2.63
iter:   7 08:05:37  -137.102838c -4.18  -2.90
iter:   8 08:07:05  -137.070816c -4.52  -2.82
iter:   9 08:08:34  -137.066826c -4.26  -2.97
iter:  10 08:10:02  -137.062260c -4.64  -3.11
iter:  11 08:11:32  -137.059203c -5.03  -3.22
iter:  12 08:13:03  -137.058507c -5.13  -3.30
iter:  13 08:14:32  -137.058155c -5.06  -3.44
iter:  14 08:15:59  -137.056748c -5.46  -3.62
iter:  15 08:17:29  -137.058081c -5.87  -3.50
iter:  16 08:18:58  -137.057001c -5.52  -3.73
iter:  17 08:20:26  -137.056762c -6.15  -3.81
iter:  18 08:21:54  -137.057215c -5.96  -3.94
iter:  19 08:23:23  -137.057125c -6.46  -4.11c
iter:  20 08:24:51  -137.056842c -6.70  -4.24c
iter:  21 08:26:21  -137.057432c -6.82  -4.33c
iter:  22 08:27:50  -137.056928c -7.11  -4.25c
iter:  23 08:29:18  -137.056975c -7.26  -4.50c
iter:  24 08:30:44  -137.057048c -7.61c -4.59c

Converged after 24 iterations.

Dipole moment: (-155.140757, -0.569557, -0.063083) |e|*Ang

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

Kinetic:       -234.340517
Potential:      +35.786509
External:        +0.000000
XC:             +66.006600
Entropy (-ST):   -2.497133
Local:           -3.261074
--------------------------
Free energy:   -138.305615
Extrapolated:  -137.057048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39406    1.53135
  0   355     -0.37875    1.47419
  0   356     -0.34978    1.35453
  0   357     -0.32209    1.22810

  1   354     -0.33828    1.30327
  1   355     -0.31835    1.21026
  1   356     -0.29903    1.11635
  1   357     -0.28387    1.04103


Fermi level: -0.27566

No gap

Forces in eV/Ang:
  0 Pd    0.02436   -0.04128    0.02836
  1 Pd    0.07951   -0.02577    0.02088
  2 Pd    0.01942   -0.00763   -0.06973
  3 Pd    0.01752   -0.03093   -0.07305
  4 Pd   -0.04851    0.05981   -0.16000
  5 Pd   -0.05307    0.01057   -0.10244
  6 Pd   -0.04670    0.00461    0.08188
  7 Pd   -0.01820    0.00212    0.15136
  8 Pd    0.02428   -0.00049   -0.07814
  9 Au   -0.07695   -0.07048   -0.04366
 10 Pd    0.01482    0.00707   -0.05989
 11 Au    0.00054   -0.00887   -0.10308
 12 Au   -0.00888   -0.02371    0.07034
 13 Pd    0.01931   -0.03922    0.08011
 14 Pd   -0.03810   -0.07605    0.05933
 15 Pd    0.07965    0.02498   -0.04339
 16 Pd    0.05684   -0.07662   -0.11861
 17 Pd    0.07022    0.03832   -0.07053
 18 Pd    0.04038   -0.02155    0.06832
 19 Pd   -0.00336    0.02658    0.06437
 20 Au   -0.06480   -0.01756    0.09756
 21 Pd   -0.01644    0.00056    0.04256
 22 Pd   -0.06634    0.10146    0.01381
 23 Pd   -0.04904   -0.00359    0.01214
 24 Pd    0.04789   -0.03272   -0.00991
 25 Pd    0.05171   -0.06562    0.00936
 26 Pd    0.02033   -0.00724   -0.03535
 27 Pd    0.02099   -0.02593   -0.05843
 28 Pd   -0.05305    0.06650   -0.14197
 29 Pd   -0.07238    0.04821   -0.17709
 30 Pd   -0.01324    0.02633    0.13000
 31 Pd    0.00352    0.02446    0.07474
 32 Au    0.00324    0.04350   -0.00317
 33 Au    0.01001    0.04929   -0.00899
 34 Pd   -0.05991    0.02550   -0.04458
 35 Pd   -0.03249    0.05352   -0.03973
 36 Pd    0.04465    0.02121    0.08458
 37 Pd   -0.06006    0.03447    0.05234
 38 Au    0.03390    0.04798    0.06520
 39 Pd    0.00733   -0.04548    0.09125
 40 Au   -0.00443   -0.03137   -0.05786
 41 Pd    0.00042   -0.03563   -0.06215
 42 Pd   -0.02258    0.00299    0.03758
 43 Au    0.02826   -0.03352    0.13172
 44 Pd    0.07891    0.02658    0.05405
 45 Au    0.03537   -0.03890    0.14637
 46 Au   -0.03193    0.01621   -0.00326
 47 Pd    0.00228    0.00234   -0.08383

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294837   -0.020840   10.088261    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111835    2.179731   10.098293    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579846    4.012070   10.792271    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811401    1.840122   10.792240    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271404    3.673254   11.514884    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461481    1.494522   11.528399    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950363    3.338871   12.442875    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.126515    1.140435   12.435026    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689129    2.934726   13.247701    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.911649    0.742524   13.231720    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377602    2.571625   14.083658    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.610029    0.367674   14.079839    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.071985    2.211704   14.928843    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274890    0.006491   14.918895    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801228    1.857860   15.760477    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564052    4.010944   15.740234    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502546    1.466701   16.548871    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278148    3.627519   16.556254    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177331    1.113768   17.460337    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005276    3.286607   17.464168    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.886456    0.775230   18.303689    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707180    2.945834   18.191064    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551879    0.427726   18.952546    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.346107    2.569618   18.944611    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904324    4.379587   10.091928    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689768    6.567879   10.093706    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184847    8.428342   10.769915    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388618    6.218393   10.778346    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858462    8.059378   11.506120    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.069296    5.869584   11.510122    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.529624    7.717580   12.442563    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.727760    5.515879   12.445524    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.292778    7.332464   13.235280    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.467331    5.095371   13.232364    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.990079    6.941171   14.059477    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.196648    4.751443   14.052451    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.643466    6.575509   14.910869    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.912072    4.387758   14.881729    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.360822    6.220472   15.760839    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.187369    8.444240   15.761530    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.133381    5.830715   16.538243    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.895578    8.061506   16.549381    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.807001    5.453925   17.448595    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.542218    7.692599   17.549348    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.465799    5.101039   18.222399    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.256716    7.370796   18.367040    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.162289    4.722421   19.059288    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.995320    6.962727   18.955236    ( 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 08:32:54  -139.994902  -1.86
iter:   2 08:34:21  -153.112480  -1.70  -2.02
iter:   3 08:35:48  -138.333865  -2.12  -1.72
iter:   4 08:37:15  -137.217630  -2.86  -2.28
iter:   5 08:38:43  -137.204212  -3.42  -2.74
iter:   6 08:40:11  -137.153857c -3.86  -2.72
iter:   7 08:41:40  -137.136862c -4.30  -2.93
iter:   8 08:43:08  -137.132669c -4.26  -3.06
iter:   9 08:44:38  -137.130697c -4.66  -3.18
iter:  10 08:46:07  -137.128855c -4.93  -3.28
iter:  11 08:47:36  -137.132635c -5.21  -3.29
iter:  12 08:49:04  -137.128392c -4.99  -3.34
iter:  13 08:50:30  -137.125891c -5.33  -3.63
iter:  14 08:51:56  -137.126416c -5.91  -3.56
iter:  15 08:53:27  -137.125732c -6.06  -3.72
iter:  16 08:54:54  -137.125293c -5.59  -3.73
iter:  17 08:56:24  -137.127645c -6.07  -3.83
iter:  18 08:57:53  -137.125676c -6.29  -3.85
iter:  19 08:59:21  -137.125894c -6.77  -4.09c
iter:  20 09:00:50  -137.126544c -6.59  -4.23c
iter:  21 09:02:17  -137.126268c -7.16  -4.40c
iter:  22 09:03:45  -137.126335c -7.40c -4.49c

Converged after 22 iterations.

Dipole moment: (-154.677543, 0.468895, -0.061078) |e|*Ang

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

Kinetic:       -239.875822
Potential:      +40.303278
External:        +0.000000
XC:             +66.951217
Entropy (-ST):   -2.481794
Local:           -3.264111
--------------------------
Free energy:   -138.367232
Extrapolated:  -137.126335

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40512    1.51865
  0   355     -0.39029    1.46240
  0   356     -0.36031    1.33680
  0   357     -0.33987    1.24329

  1   354     -0.35141    1.29676
  1   355     -0.33506    1.22054
  1   356     -0.31289    1.11290
  1   357     -0.29957    1.04672


Fermi level: -0.29022

No gap

Forces in eV/Ang:
  0 Pd    0.02201   -0.01807   -0.00446
  1 Pd    0.03038   -0.02257   -0.04019
  2 Pd    0.02868    0.02475   -0.04627
  3 Pd   -0.02873   -0.02140   -0.05023
  4 Pd   -0.00279   -0.00771   -0.04375
  5 Pd    0.04514   -0.04521   -0.02159
  6 Pd   -0.01601   -0.00484    0.05783
  7 Pd   -0.01597   -0.00688    0.07991
  8 Pd   -0.02907    0.00000   -0.01469
  9 Au   -0.04279    0.00228    0.02399
 10 Pd    0.02273    0.01142   -0.06667
 11 Au   -0.06499    0.00868   -0.06901
 12 Au   -0.00072   -0.02854    0.08274
 13 Pd    0.01781   -0.01739    0.09478
 14 Pd    0.00281   -0.05695    0.01082
 15 Pd    0.05874   -0.00721   -0.00533
 16 Pd    0.03226   -0.03251   -0.05738
 17 Pd    0.02119    0.00711   -0.02974
 18 Pd    0.00447   -0.02209    0.01551
 19 Pd   -0.02640    0.02136   -0.00218
 20 Au   -0.05507   -0.03843    0.01977
 21 Pd   -0.02023    0.00872   -0.01999
 22 Pd   -0.01475    0.00931    0.02145
 23 Pd    0.00411   -0.00777    0.01727
 24 Pd    0.01205   -0.02151   -0.06896
 25 Pd    0.03758   -0.02486   -0.05170
 26 Pd   -0.02654   -0.00245   -0.01863
 27 Pd   -0.00956    0.02408   -0.01945
 28 Pd    0.01214    0.00756   -0.03754
 29 Pd   -0.00301    0.00514   -0.05337
 30 Pd    0.02140   -0.00541    0.06250
 31 Pd    0.00174    0.01661    0.06579
 32 Au   -0.04442    0.00913    0.01653
 33 Au    0.01892    0.07432    0.00766
 34 Pd   -0.03302    0.02991   -0.02380
 35 Pd   -0.05374    0.04344   -0.04077
 36 Pd    0.01676    0.03033    0.09655
 37 Pd   -0.03288    0.01573    0.08366
 38 Au    0.04573    0.03717    0.02465
 39 Pd    0.00283   -0.04742    0.06355
 40 Au   -0.01218    0.01078   -0.04756
 41 Pd    0.01967   -0.02148   -0.03763
 42 Pd   -0.01843    0.03255   -0.04368
 43 Au   -0.01327    0.01818    0.03505
 44 Pd    0.05410    0.01843    0.02163
 45 Au    0.03286   -0.04089    0.05017
 46 Au   -0.00045    0.02358   -0.01893
 47 Pd    0.00046    0.01005   -0.01418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299755   -0.026389   10.096403    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.121396    2.174175   10.102729    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583632    4.013119   10.781116    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810159    1.837011   10.781003    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268559    3.674988   11.492838    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463139    1.491944   11.512125    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944787    3.341528   12.452314    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.119348    1.144039   12.448104    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684962    2.933687   13.241314    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906443    0.743098   13.230337    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379891    2.574419   14.071131    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.601779    0.369364   14.065808    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.073279    2.208014   14.941884    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277764    0.002439   14.934554    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800947    1.850324   15.764722    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571516    4.009028   15.738452    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509526    1.459887   16.537236    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282929    3.627973   16.551137    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179295    1.110719   17.472887    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004516    3.289083   17.474582    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.876452    0.773609   18.319465    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705453    2.948494   18.189735    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544257    0.437913   18.950363    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.341690    2.568831   18.941021    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.910483    4.374256   10.090973    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698379    6.560070   10.095981    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182786    8.427600   10.761075    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388562    6.219588   10.770450    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857159    8.062079   11.484778    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065960    5.872599   11.485750    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.529114    7.718814   12.453364    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.724119    5.521038   12.455132    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.287221    7.333927   13.233905    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.469406    5.104414   13.228968    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.985525    6.945147   14.050072    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189298    4.757950   14.041264    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.645911    6.578146   14.925553    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.910921    4.387884   14.890222    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.366396    6.226684   15.769362    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.188471    8.437907   15.775535    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.133550    5.828301   16.530950    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900189    8.058817   16.542048    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.808768    5.453894   17.451587    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.540918    7.692862   17.573911    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473532    5.102273   18.229164    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.259601    7.367214   18.393044    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.159924    4.722737   19.059914    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.997188    6.963967   18.945361    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:05:55  -137.628018  -2.41
iter:   2 09:07:24  -137.546025  -2.69  -2.40
iter:   3 09:08:52  -137.608088c -3.24  -2.55
iter:   4 09:10:20  -137.184797  -3.66  -2.38
iter:   5 09:11:47  -137.157002  -4.41  -2.94
iter:   6 09:13:14  -137.149995c -4.56  -3.18
iter:   7 09:14:40  -137.148451c -4.76  -3.33
iter:   8 09:16:03  -137.147522c -5.15  -3.46
iter:   9 09:17:29  -137.147943c -5.24  -3.53
iter:  10 09:18:55  -137.145958c -5.52  -3.73
iter:  11 09:20:22  -137.147858c -5.80  -3.71
iter:  12 09:21:49  -137.146720c -6.11  -3.88
iter:  13 09:23:14  -137.146879c -6.22  -4.01c
iter:  14 09:24:40  -137.146745c -6.25  -4.13c
iter:  15 09:26:04  -137.146770c -6.67  -4.25c
iter:  16 09:27:30  -137.146484c -6.90  -4.35c
iter:  17 09:28:56  -137.146961c -7.08  -4.38c
iter:  18 09:30:21  -137.146575c -7.23  -4.35c
iter:  19 09:31:48  -137.146692c -7.43c -4.53c

Converged after 19 iterations.

Dipole moment: (-154.237885, 0.981993, -0.057625) |e|*Ang

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

Kinetic:       -242.905216
Potential:      +42.795464
External:        +0.000000
XC:             +67.460869
Entropy (-ST):   -2.473622
Local:           -3.260996
--------------------------
Free energy:   -138.383502
Extrapolated:  -137.146692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41202    1.51677
  0   355     -0.39637    1.45710
  0   356     -0.36623    1.33011
  0   357     -0.34880    1.25034

  1   354     -0.35766    1.29141
  1   355     -0.34406    1.22801
  1   356     -0.32112    1.11686
  1   357     -0.30734    1.04847


Fermi level: -0.29764

No gap

Forces in eV/Ang:
  0 Pd    0.01082    0.00155   -0.01734
  1 Pd   -0.01306   -0.00835   -0.02751
  2 Pd    0.01535    0.00218    0.00866
  3 Pd   -0.00592   -0.01066   -0.00207
  4 Pd    0.01977   -0.01967    0.00233
  5 Pd    0.02695   -0.02796    0.00635
  6 Pd   -0.00320   -0.00122    0.01032
  7 Pd    0.02204   -0.01626    0.01916
  8 Pd   -0.00265    0.04027   -0.01058
  9 Au   -0.06048    0.00094    0.00649
 10 Pd   -0.00501    0.00514   -0.02893
 11 Au    0.00180    0.00686   -0.02497
 12 Au   -0.00552   -0.00487    0.04248
 13 Pd   -0.02097    0.00847    0.04105
 14 Pd    0.01253   -0.02564    0.00958
 15 Pd    0.03845   -0.00742   -0.01430
 16 Pd    0.00176    0.00421   -0.01590
 17 Pd   -0.01253   -0.00571   -0.01043
 18 Pd   -0.01638   -0.01749    0.00515
 19 Pd   -0.01697    0.00135   -0.02321
 20 Au   -0.00935   -0.00793   -0.01807
 21 Pd   -0.00980   -0.00320   -0.04205
 22 Pd   -0.00895   -0.01235    0.00332
 23 Pd    0.01453   -0.00873   -0.00249
 24 Pd   -0.00184   -0.00710   -0.02870
 25 Pd    0.00824    0.00403   -0.03401
 26 Pd   -0.01614   -0.00375    0.02455
 27 Pd    0.00213    0.01573   -0.00191
 28 Pd    0.02294   -0.01214    0.00688
 29 Pd    0.01781   -0.01352    0.00620
 30 Pd    0.00327   -0.00660    0.02220
 31 Pd    0.01357   -0.00790    0.01221
 32 Au   -0.00600    0.04026    0.00662
 33 Au   -0.03364    0.00783    0.00819
 34 Pd   -0.02511    0.01304   -0.00438
 35 Pd   -0.01082   -0.00086   -0.01272
 36 Pd    0.01154    0.02176    0.04272
 37 Pd   -0.01063    0.00066    0.04922
 38 Au    0.00782    0.00064    0.02190
 39 Pd    0.01122   -0.01775    0.01814
 40 Au   -0.00250    0.01813   -0.02149
 41 Pd    0.00322    0.00610   -0.00532
 42 Pd   -0.00188    0.02703   -0.04835
 43 Au    0.00708    0.01417    0.00540
 44 Pd    0.00512    0.01077   -0.00952
 45 Au   -0.00806   -0.02201    0.00508
 46 Au    0.02078    0.00948   -0.01976
 47 Pd    0.01314    0.00477    0.00419

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301649   -0.026930   10.095365    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.121083    2.172476   10.100122    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585946    4.013421   10.780606    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809421    1.835337   10.779340    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270449    3.672989   11.490211    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466321    1.488476   11.510703    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943696    3.341593   12.454908    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.121096    1.142735   12.452100    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683970    2.938002   13.239347    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898914    0.743541   13.231077    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379445    2.575475   14.065999    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.600637    0.370521   14.061014    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.073231    2.206890   14.948262    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275771    0.002645   14.941454    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802287    1.846319   15.766156    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576898    4.007970   15.736468    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510519    1.459413   16.533856    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282132    3.627777   16.549406    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177709    1.108098   17.475244    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002427    3.289539   17.473339    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.874088    0.772509   18.319428    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704064    2.948484   18.184744    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.542118    0.437889   18.950507    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.342779    2.567693   18.940290    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.911096    4.372764   10.087527    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700436    6.559527   10.092366    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180726    8.427013   10.762665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388852    6.221502   10.769238    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.859603    8.061030   11.482819    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067538    5.871493   11.483255    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.529453    7.718027   12.457421    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.725216    5.520866   12.457754    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.285665    7.338576   13.234587    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.465915    5.106663   13.229493    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.981993    6.947445   14.048027    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186908    4.758745   14.038246    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.647825    6.581004   14.932398    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.909770    4.387533   14.896849    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.368137    6.227706   15.773270    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189865    8.434979   15.779569    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.132543    5.830108   16.527993    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901078    8.059454   16.540479    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.809064    5.456936   17.446530    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.541980    7.694319   17.577706    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475146    5.103854   18.228852    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.258957    7.363981   18.396800    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.162071    4.724000   19.057459    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.998914    6.964635   18.944512    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:33:54  -137.338730  -3.32
iter:   2 09:35:19  -141.264627  -2.62  -2.55
iter:   3 09:36:43  -137.238916  -3.06  -1.97
iter:   4 09:38:10  -137.157393  -3.92  -2.86
iter:   5 09:39:36  -137.151808c -4.71  -3.43
iter:   6 09:41:05  -137.151511c -5.33  -3.58
iter:   7 09:42:30  -137.150782c -5.39  -3.73
iter:   8 09:43:57  -137.150736c -6.07  -3.91
iter:   9 09:45:22  -137.151015c -6.15  -4.02c
iter:  10 09:46:48  -137.150957c -6.49  -4.19c
iter:  11 09:48:15  -137.151153c -6.73  -4.28c
iter:  12 09:49:39  -137.150487c -6.87  -4.31c
iter:  13 09:51:03  -137.151015c -7.11  -4.27c
iter:  14 09:52:23  -137.150821c -7.28  -4.53c
iter:  15 09:53:32  -137.150817c -7.55c -4.71c

Converged after 15 iterations.

Dipole moment: (-154.049353, 0.956961, -0.057007) |e|*Ang

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

Kinetic:       -243.386082
Potential:      +43.195331
External:        +0.000000
XC:             +67.529379
Entropy (-ST):   -2.472787
Local:           -3.253052
--------------------------
Free energy:   -138.387211
Extrapolated:  -137.150817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41320    1.51803
  0   355     -0.39718    1.45701
  0   356     -0.36706    1.33011
  0   357     -0.35011    1.25262

  1   354     -0.35824    1.29024
  1   355     -0.34527    1.22984
  1   356     -0.32274    1.12077
  1   357     -0.30801    1.04767


Fermi level: -0.29847

No gap

Forces in eV/Ang:
  0 Pd    0.00286    0.00261   -0.00417
  1 Pd   -0.00856   -0.00375   -0.00724
  2 Pd    0.00218   -0.00664    0.00391
  3 Pd    0.00026   -0.00183    0.01146
  4 Pd    0.00971   -0.00912    0.00846
  5 Pd    0.01074   -0.00651    0.00049
  6 Pd    0.00677    0.00522   -0.00534
  7 Pd   -0.00219    0.00284   -0.00336
  8 Pd   -0.01825    0.00087    0.00100
  9 Au    0.00655    0.02463    0.00716
 10 Pd    0.00388   -0.00198   -0.01260
 11 Au   -0.01232    0.01067   -0.00784
 12 Au   -0.01281    0.00218    0.01369
 13 Pd   -0.00973    0.00891    0.01676
 14 Pd    0.01268   -0.00385   -0.01024
 15 Pd    0.00360   -0.00535   -0.01031
 16 Pd   -0.00902    0.00557    0.00532
 17 Pd   -0.01161   -0.00492    0.00088
 18 Pd   -0.00885   -0.01328    0.01021
 19 Pd   -0.00200   -0.00062   -0.00849
 20 Au   -0.00182   -0.00395   -0.01416
 21 Pd    0.00425   -0.00138   -0.02770
 22 Pd   -0.00703    0.00073   -0.00904
 23 Pd    0.00030    0.00082   -0.00739
 24 Pd    0.00447   -0.00604    0.00292
 25 Pd    0.00025    0.00306   -0.00646
 26 Pd    0.00624   -0.00352    0.00835
 27 Pd    0.00500   -0.00120    0.00747
 28 Pd    0.00555   -0.01243    0.01062
 29 Pd    0.01591   -0.00767    0.01430
 30 Pd    0.00181   -0.00256   -0.00864
 31 Pd   -0.01103   -0.00345   -0.00379
 32 Au   -0.01571   -0.00904    0.01842
 33 Au   -0.00094    0.00988    0.00736
 34 Pd    0.00720   -0.00582   -0.00459
 35 Pd   -0.00240   -0.00304   -0.00458
 36 Pd   -0.00675    0.00611    0.01081
 37 Pd    0.00866    0.00173    0.00613
 38 Au   -0.00043   -0.00053   -0.00122
 39 Pd   -0.00248    0.00057    0.01255
 40 Au    0.00265    0.00978    0.00084
 41 Pd    0.00451    0.01119    0.00501
 42 Pd    0.00412    0.00921   -0.02466
 43 Au   -0.00420    0.01265    0.00698
 44 Pd   -0.00833   -0.01079   -0.00225
 45 Au    0.00176   -0.00422    0.00609
 46 Au    0.01566    0.00021   -0.01356
 47 Pd    0.00674    0.00254   -0.00237

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.044    42.043   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    155.987   155.987   1.2% |
Hamiltonian:                                29.206     0.136   0.0% |
 Atomic:                                     8.766     7.444   0.1% |
  XC Correction:                             1.322     1.322   0.0% |
 Calculate atomic Hamiltonians:             14.428    14.428   0.1% |
 Communicate:                                0.050     0.050   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 5.751     5.751   0.0% |
LCAO initialization:                       143.140     0.367   0.0% |
 LCAO eigensolver:                           6.699     0.002   0.0% |
  Calculate projections:                     0.046     0.046   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.559     0.559   0.0% |
  Potential matrix:                          6.005     6.005   0.0% |
  Sum over cells:                            0.042     0.042   0.0% |
 LCAO to grid:                             134.589   134.589   1.1% |
 Set positions (LCAO WFS):                   1.484     0.360   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.791     0.791   0.0% |
  ST tci:                                    0.265     0.265   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.975     0.975   0.0% |
Redistribute:                                0.053     0.053   0.0% |
SCF-cycle:                               12113.329   607.457   4.8% |-|
 Davidson:                                9996.214  1817.646  14.5% |-----|
  Apply H:                                1047.443  1024.612   8.2% |--|
   HMM T:                                   22.831    22.831   0.2% |
  Subspace diag:                          1722.384     0.056   0.0% |
   calc_h_matrix:                         1295.715   278.917   2.2% ||
    Apply H:                              1016.798   993.129   7.9% |--|
     HMM T:                                 23.669    23.669   0.2% |
   diagonalize:                             33.777    33.777   0.3% |
   rotate_psi:                             392.837   392.837   3.1% ||
  calc. matrices:                         3675.194  1629.980  13.0% |----|
   Apply H:                               2045.214  2000.645  16.0% |-----|
    HMM T:                                  44.570    44.570   0.4% |
  diagonalize:                            1099.032  1099.032   8.8% |---|
  rotate_psi:                              634.514   634.514   5.1% |-|
 Density:                                  969.936     0.011   0.0% |
  Atomic density matrices:                   2.454     2.454   0.0% |
  Mix:                                     411.485   411.485   3.3% ||
  Multipole moments:                         0.120     0.120   0.0% |
  Pseudo density:                          555.866   555.855   4.4% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              506.277     2.839   0.0% |
  Atomic:                                   61.788    31.314   0.2% |
   XC Correction:                           30.474    30.474   0.2% |
  Calculate atomic Hamiltonians:           310.897   310.897   2.5% ||
  Communicate:                               1.587     1.587   0.0% |
  Poisson:                                   1.507     1.507   0.0% |
  XC 3D grid:                              127.661   127.661   1.0% |
 Orthonormalize:                            33.445     0.004   0.0% |
  calc_s_matrix:                             5.730     5.730   0.0% |
  inverse-cholesky:                          0.728     0.728   0.0% |
  projections:                              18.246    18.246   0.1% |
  rotate_psi_s:                              8.737     8.737   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      52.990    52.990   0.4% |
-------------------------------------------------------------------
Total:                                             12537.724 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 09:53:55 2023
