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

User:   lacmarco@node493.cluster
Date:   Thu Mar 23 06:40:17 2023
Arch:   x86_64
Pid:    20135
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: 224.64 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Au     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                PAu            AAu                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        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 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 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     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 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 06:44:11  -177.004735
iter:   2 06:45:36  -166.511647  -1.32  -1.21
iter:   3 06:47:01  -179.287699  -1.44  -1.26
iter:   4 06:48:27  -159.489208  -1.37  -1.22
iter:   5 06:49:52  -149.324139  -0.61  -1.33
iter:   6 06:51:17  -143.151733  -1.74  -1.72
iter:   7 06:52:43  -140.017385  -2.16  -1.80
iter:   8 06:54:08  -138.560167  -1.94  -1.84
iter:   9 06:55:37  -138.615727  -2.39  -1.96
iter:  10 06:57:04  -137.322711  -2.44  -2.00
iter:  11 06:58:31  -137.270388  -2.94  -2.16
iter:  12 07:00:03  -137.209562c -3.08  -2.25
iter:  13 07:01:33  -137.068461c -3.53  -2.29
iter:  14 07:03:02  -137.210400c -3.28  -2.40
iter:  15 07:04:30  -136.946842c -3.33  -2.39
iter:  16 07:06:00  -136.869159c -3.87  -2.56
iter:  17 07:07:30  -136.848264c -4.12  -2.72
iter:  18 07:08:59  -136.846268c -4.30  -2.86
iter:  19 07:10:29  -136.845432c -4.12  -2.86
iter:  20 07:11:58  -136.831266c -4.47  -2.95
iter:  21 07:13:27  -136.845333c -4.78  -3.07
iter:  22 07:14:57  -136.828493c -4.70  -3.03
iter:  23 07:16:26  -136.828200c -4.99  -3.23
iter:  24 07:18:00  -136.826620c -5.36  -3.42
iter:  25 07:19:32  -136.827234c -5.78  -3.54
iter:  26 07:21:02  -136.826172c -6.00  -3.60
iter:  27 07:22:32  -136.827159c -5.52  -3.69
iter:  28 07:24:02  -136.826031c -6.29  -3.69
iter:  29 07:25:33  -136.826053c -6.22  -3.86
iter:  30 07:27:03  -136.825735c -6.28  -3.94
iter:  31 07:28:32  -136.826293c -6.78  -4.05c
iter:  32 07:30:02  -136.825612c -6.59  -3.98
iter:  33 07:31:33  -136.825741c -7.07  -4.21c
iter:  34 07:33:04  -136.825566c -6.85  -4.32c
iter:  35 07:34:36  -136.825655c -7.64c -4.42c

Converged after 35 iterations.

Dipole moment: (-156.859882, 0.599132, -0.116048) |e|*Ang

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

Kinetic:       -222.696182
Potential:      +25.948054
External:        +0.000000
XC:             +64.436794
Entropy (-ST):   -2.547279
Local:           -3.240682
--------------------------
Free energy:   -138.099295
Extrapolated:  -136.825655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40205    1.54944
  0   355     -0.38811    1.49890
  0   356     -0.35228    1.35284
  0   357     -0.32643    1.23498

  1   354     -0.34402    1.31619
  1   355     -0.32547    1.23044
  1   356     -0.30618    1.13731
  1   357     -0.29784    1.09622


Fermi level: -0.27854

No gap

Forces in eV/Ang:
  0 Pd    0.13049   -0.03798    0.34560
  1 Pd    0.15732   -0.13631    0.38145
  2 Pd   -0.11527    0.08253   -0.06727
  3 Pd   -0.07596   -0.03451    0.00058
  4 Au   -0.00637    0.03699   -0.63621
  5 Pd   -0.08731   -0.04556   -0.39229
  6 Pd   -0.11465   -0.02755   -0.23063
  7 Pd    0.08999    0.03110   -0.05018
  8 Au    0.13772   -0.15148   -0.14891
  9 Pd   -0.05533   -0.00175   -0.20464
 10 Pd    0.09704   -0.07247   -0.01905
 11 Pd    0.02328    0.01599    0.03033
 12 Pd   -0.05410   -0.07911   -0.20528
 13 Pd   -0.00357   -0.01221   -0.09149
 14 Pd   -0.17208   -0.06051   -0.05616
 15 Pd   -0.00128    0.34727   -0.11274
 16 Au    0.21532   -0.25878   -0.25583
 17 Au    0.12112    0.01801   -0.12206
 18 Pd    0.21685   -0.15522    0.37038
 19 Pd    0.13062   -0.14297    0.33104
 20 Pd   -0.19983   -0.05430    0.01228
 21 Au   -0.35316    0.42543    0.48708
 22 Au   -0.05114   -0.27247    0.25615
 23 Pd    0.05935    0.03218   -0.06015
 24 Pd    0.09654   -0.03750    0.46194
 25 Pd    0.02391   -0.12414    0.34326
 26 Pd   -0.00117    0.04320    0.11163
 27 Pd   -0.00085    0.05748   -0.02588
 28 Pd   -0.15401    0.08662   -0.44713
 29 Pd    0.01063    0.12016   -0.40201
 30 Au   -0.03454    0.04399   -0.11261
 31 Pd   -0.05164    0.04913   -0.40274
 32 Pd   -0.00288   -0.08873   -0.11471
 33 Pd    0.10739    0.06044    0.14469
 34 Au    0.04573    0.08225   -0.15944
 35 Pd   -0.17951    0.01704    0.01427
 36 Pd    0.22334    0.05024    0.11708
 37 Au   -0.06763   -0.07245    0.13266
 38 Pd   -0.22519    0.03746   -0.08180
 39 Au   -0.18860    0.16344    0.13294
 40 Pd    0.12589    0.01607    0.22961
 41 Pd    0.11474   -0.22336    0.10928
 42 Pd    0.07863    0.10877    0.30302
 43 Pd    0.17842   -0.30803    0.22568
 44 Pd   -0.15386    0.21632   -0.03132
 45 Pd   -0.07137    0.11131   -0.04888
 46 Au    0.06785    0.11331    0.22832
 47 Pd   -0.02044    0.02175   -0.33816

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293935   -0.003798   10.034560    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091804    2.185014   10.038145    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576580    4.039102   10.812660    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785324    1.828753   10.819444    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280249    3.668107   11.575153    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476969    1.461207   11.599544    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962200    3.295213   12.435097    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.187478    1.102432   12.453142    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.704286    2.916379   13.262655    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889795    0.732707   13.257083    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392997    2.557839   14.095029    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590434    0.368039   14.099966    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070662    2.190734   14.895792    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280529   -0.001221   14.907171    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775713    1.826154   15.730091    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587979    4.065576   15.724432    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.507232    1.439885   16.529510    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.292998    3.666209   16.542887    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200164    1.083801   17.411518    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986727    3.283671   17.407584    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875344    0.727451   18.195095    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.655198    2.974069   18.242574    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.582993    0.339194   19.038868    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.389228    2.568304   19.007238    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880912    4.393540   10.046194    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668835    6.583521   10.034326    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178362    8.432459   10.830550    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383208    6.235242   10.816799    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855857    8.070361   11.594061    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077135    5.875069   11.598572    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.560583    7.699656   12.446899    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763687    5.501526   12.417886    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280598    7.319943   13.266076    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496439    5.136216   13.292016    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.978238    6.970601   14.080990    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160528    4.765435   14.098360    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688778    6.600959   14.928028    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.864496    4.390045   14.929586    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.360774    6.233241   15.727526    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.159618    8.444483   15.749000    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088661    5.864660   16.578054    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882732    8.039363   16.566021    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776714    5.507490   17.404782    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581880    7.664455   17.397048    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470314    5.151804   18.190734    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273749    7.339947   18.188978    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.185263    4.775062   19.036085    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.971622    6.964551   18.979437    ( 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 07:36:50  -150.951019  -1.47
iter:   2 07:38:22  -215.759026  -0.89  -1.68
iter:   3 07:39:55  -145.020505  -1.54  -1.32
iter:   4 07:41:26  -138.512623  -2.06  -1.93
iter:   5 07:42:58  -137.539167  -2.70  -2.28
iter:   6 07:44:31  -137.441813  -3.48  -2.43
iter:   7 07:46:04  -137.227276c -2.96  -2.48
iter:   8 07:47:36  -137.164765c -4.08  -2.63
iter:   9 07:49:09  -137.130279c -3.76  -2.75
iter:  10 07:50:42  -137.124298c -3.92  -2.94
iter:  11 07:52:15  -137.123020c -4.70  -3.09
iter:  12 07:53:48  -137.128422c -4.83  -3.11
iter:  13 07:55:21  -137.120529c -4.76  -3.14
iter:  14 07:56:55  -137.119118c -4.89  -3.27
iter:  15 07:58:29  -137.118882c -5.43  -3.51
iter:  16 08:00:02  -137.118079c -5.54  -3.64
iter:  17 08:01:35  -137.118501c -5.44  -3.73
iter:  18 08:03:09  -137.117937c -6.00  -3.82
iter:  19 08:04:42  -137.118978c -6.17  -3.89
iter:  20 08:06:15  -137.118034c -6.47  -3.78
iter:  21 08:07:47  -137.118050c -6.48  -4.01c
iter:  22 08:09:18  -137.117811c -6.41  -4.10c
iter:  23 08:10:50  -137.117966c -7.09  -4.18c
iter:  24 08:12:22  -137.117810c -6.91  -4.23c
iter:  25 08:13:53  -137.118334c -6.94  -4.28c
iter:  26 08:15:25  -137.117869c -6.83  -4.14c
iter:  27 08:16:57  -137.117965c -7.32  -4.44c
iter:  28 08:18:30  -137.117945c -7.61c -4.68c

Converged after 28 iterations.

Dipole moment: (-151.570925, 0.263336, -0.118383) |e|*Ang

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

Kinetic:       -231.388246
Potential:      +33.341368
External:        +0.000000
XC:             +65.449047
Entropy (-ST):   -2.540078
Local:           -3.250076
--------------------------
Free energy:   -138.387984
Extrapolated:  -137.117945

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40703    1.53642
  0   355     -0.39347    1.48638
  0   356     -0.35875    1.34319
  0   357     -0.33671    1.24259

  1   354     -0.34817    1.29569
  1   355     -0.33241    1.22223
  1   356     -0.31436    1.13493
  1   357     -0.30180    1.07284


Fermi level: -0.28721

No gap

Forces in eV/Ang:
  0 Pd    0.09910   -0.01276    0.13383
  1 Pd    0.11522   -0.12703    0.10261
  2 Pd    0.01928    0.00541   -0.03341
  3 Pd    0.01630   -0.03411   -0.06562
  4 Au   -0.10092    0.05567   -0.32696
  5 Pd   -0.03159    0.00506   -0.25695
  6 Pd   -0.06270    0.10449    0.09057
  7 Pd   -0.06649    0.03670    0.04976
  8 Au    0.02811    0.02536   -0.01817
  9 Pd   -0.00622   -0.02804   -0.03547
 10 Pd    0.04460    0.00869   -0.20504
 11 Pd   -0.03529   -0.05418   -0.09642
 12 Pd   -0.02514    0.00266   -0.07533
 13 Pd    0.05950   -0.03673   -0.07600
 14 Pd    0.06281    0.00073    0.07042
 15 Pd   -0.03749   -0.05442    0.05294
 16 Au   -0.08168    0.00218    0.18412
 17 Au    0.07863   -0.00549    0.08123
 18 Pd    0.00512    0.00860    0.25060
 19 Pd   -0.03984   -0.05617    0.20136
 20 Pd    0.04282    0.00644    0.07589
 21 Au    0.02762   -0.01035    0.20134
 22 Au   -0.01702    0.01658    0.00095
 23 Pd   -0.06279    0.02634   -0.17253
 24 Pd    0.02954   -0.05492    0.14823
 25 Pd    0.03008   -0.03617    0.07387
 26 Pd    0.00774   -0.02630    0.00060
 27 Pd    0.01540   -0.00444   -0.02747
 28 Pd   -0.06096    0.07263   -0.27530
 29 Pd   -0.04759    0.06208   -0.22104
 30 Au   -0.09733    0.05184    0.09881
 31 Pd   -0.04894    0.01013    0.09833
 32 Pd    0.03176   -0.03043   -0.00922
 33 Pd    0.02877   -0.03277   -0.07152
 34 Au    0.02873   -0.00688   -0.06308
 35 Pd   -0.00576    0.03862   -0.12099
 36 Pd   -0.04684    0.03730   -0.04233
 37 Au   -0.03091    0.02638   -0.03335
 38 Pd    0.06485    0.06199   -0.00862
 39 Au    0.00540   -0.06905   -0.08801
 40 Pd    0.00524   -0.01531    0.00345
 41 Pd    0.06730   -0.02521   -0.01559
 42 Pd    0.01859    0.04233    0.17574
 43 Pd    0.06667   -0.04304    0.20116
 44 Pd    0.03623    0.01383    0.02621
 45 Pd   -0.04001   -0.03076    0.03127
 46 Au   -0.04127    0.05135    0.10747
 47 Pd   -0.04739    0.02022   -0.10164

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310320   -0.006497   10.061401    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111011    2.164872   10.061964    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575854    4.042094   10.806487    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785309    1.823403   10.811014    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267082    3.676301   11.515368    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470474    1.460591   11.555558    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950941    3.307895   12.440337    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.181424    1.108021   12.458150    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.711736    2.915429   13.256174    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887456    0.729049   13.246824    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401437    2.556941   14.068108    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586540    0.361511   14.088399    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065921    2.188876   14.880384    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288089   -0.006287   14.894844    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779010    1.824565   15.737592    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583118    4.068233   15.728109    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.502710    1.432965   16.546090    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.306489    3.666003   16.549945    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206857    1.080589   17.454077    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985234    3.272463   17.442711    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875296    0.726769   18.205204    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.648927    2.984573   18.282041    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.579379    0.333747   19.046116    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382797    2.572589   18.983357    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887400    4.385429   10.078125    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673372    6.575412   10.053384    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179327    8.430277   10.833733    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385167    6.236270   10.812543    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843726    8.082119   11.546186    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071305    5.886403   11.558937    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.547095    7.707553   12.456484    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755952    5.504197   12.419336    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284605    7.313558   13.261697    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503130    5.133680   13.286836    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.983209    6.972003   14.068435    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.154793    4.770880   14.083184    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688963    6.607158   14.925836    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.858635    4.391425   14.928984    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.362855    6.242262   15.724141    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.155066    8.440143   15.741371    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092838    5.863137   16.584886    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894587    8.029903   16.567055    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781295    5.515964   17.435833    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.595425    7.650345   17.429218    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470696    5.159602   18.193236    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.266614    7.339086   18.191643    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.181839    4.784824   19.056270    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.964954    6.967759   18.956946    ( 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 08:20:46  -143.605633  -1.76
iter:   2 08:22:20  -178.437124  -1.27  -1.86
iter:   3 08:23:54  -141.058399  -1.85  -1.48
iter:   4 08:25:27  -137.735645  -2.39  -2.10
iter:   5 08:27:01  -137.371739  -3.11  -2.45
iter:   6 08:28:35  -137.380232  -3.75  -2.63
iter:   7 08:30:09  -137.249848c -3.57  -2.64
iter:   8 08:31:43  -137.244818c -4.35  -2.94
iter:   9 08:33:18  -137.237449c -4.29  -2.98
iter:  10 08:34:54  -137.233597c -4.63  -3.12
iter:  11 08:36:29  -137.231649c -4.91  -3.22
iter:  12 08:38:03  -137.230783c -5.28  -3.30
iter:  13 08:39:38  -137.233268c -4.87  -3.42
iter:  14 08:41:12  -137.231566c -5.32  -3.24
iter:  15 08:42:46  -137.229059c -5.53  -3.56
iter:  16 08:44:20  -137.229401c -5.90  -3.62
iter:  17 08:45:54  -137.228677c -6.08  -3.60
iter:  18 08:47:28  -137.228666c -5.88  -3.78
iter:  19 08:49:03  -137.228591c -6.42  -4.09c
iter:  20 08:50:37  -137.229281c -6.27  -4.14c
iter:  21 08:52:10  -137.228710c -6.90  -4.09c
iter:  22 08:53:43  -137.228931c -7.04  -4.30c
iter:  23 08:55:17  -137.228954c -7.27  -4.47c
iter:  24 08:56:50  -137.228989c -7.48c -4.48c

Converged after 24 iterations.

Dipole moment: (-150.828521, 0.735347, -0.116733) |e|*Ang

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

Kinetic:       -236.018941
Potential:      +37.077099
External:        +0.000000
XC:             +66.236318
Entropy (-ST):   -2.525754
Local:           -3.260588
--------------------------
Free energy:   -138.491866
Extrapolated:  -137.228989

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41404    1.52504
  0   355     -0.40116    1.47684
  0   356     -0.36874    1.34237
  0   357     -0.34563    1.23662

  1   354     -0.35535    1.28198
  1   355     -0.34196    1.21923
  1   356     -0.32228    1.12380
  1   357     -0.30842    1.05508


Fermi level: -0.29739

No gap

Forces in eV/Ang:
  0 Pd    0.05986   -0.03054    0.02946
  1 Pd    0.07387   -0.07415    0.00755
  2 Pd   -0.00479   -0.01329   -0.02678
  3 Pd    0.03107    0.01866   -0.02589
  4 Au    0.00150   -0.00580   -0.17256
  5 Pd   -0.02790    0.02037   -0.14492
  6 Pd   -0.04732    0.05290    0.10141
  7 Pd   -0.04962    0.02834    0.02310
  8 Au   -0.03187    0.00597    0.00202
  9 Pd    0.02348    0.02898    0.00279
 10 Pd   -0.03711    0.00504   -0.04234
 11 Pd   -0.01974    0.05937   -0.04628
 12 Pd    0.01624    0.01670    0.09287
 13 Pd   -0.03527    0.06049    0.10718
 14 Pd    0.02530    0.02715    0.06430
 15 Pd    0.01194   -0.08438    0.07276
 16 Au    0.02024    0.01186   -0.04276
 17 Au    0.01462   -0.02020   -0.06396
 18 Pd   -0.02260   -0.01305    0.05083
 19 Pd   -0.01555    0.01721    0.06532
 20 Pd    0.06018   -0.01508    0.01811
 21 Au    0.02798   -0.03515    0.09029
 22 Au   -0.01426    0.02786   -0.00412
 23 Pd   -0.05142    0.04364   -0.03815
 24 Pd    0.00910   -0.05733    0.00337
 25 Pd    0.03578    0.00342    0.00208
 26 Pd   -0.00877   -0.03804   -0.03178
 27 Pd   -0.03221    0.04021   -0.01675
 28 Pd    0.00414   -0.00555   -0.13078
 29 Pd   -0.02184    0.02389   -0.09996
 30 Au   -0.04763   -0.00733    0.03618
 31 Pd   -0.01793    0.02865    0.15759
 32 Pd   -0.00013    0.00556   -0.04814
 33 Pd   -0.02593   -0.01144   -0.06816
 34 Au   -0.01722   -0.01435   -0.07756
 35 Pd    0.01737    0.00648   -0.08991
 36 Pd   -0.03000   -0.03397    0.04260
 37 Au   -0.00263   -0.00257    0.08783
 38 Pd    0.03933   -0.04160    0.01246
 39 Au    0.07423    0.00651    0.01100
 40 Pd   -0.01001   -0.05671   -0.07962
 41 Pd    0.02469    0.03377   -0.07337
 42 Pd    0.00591   -0.05068    0.04354
 43 Pd   -0.00723    0.08276    0.06530
 44 Pd    0.06261   -0.06787    0.01962
 45 Pd    0.02905   -0.02411    0.02990
 46 Au   -0.04907    0.02559    0.05266
 47 Pd   -0.04910    0.02758    0.03654

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.325432   -0.012060   10.078137    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129292    2.146498   10.075098    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573609    4.042164   10.799994    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788746    1.823885   10.804713    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.262999    3.678549   11.464750    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463487    1.462700   11.516697    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939402    3.319007   12.453453    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173621    1.114123   12.462387    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.711290    2.914187   13.252641    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889332    0.731895   13.241539    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400104    2.556510   14.053363    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582813    0.367879   14.078601    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066034    2.189684   14.885992    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285554    0.000375   14.904761    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781581    1.827132   15.748298    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583210    4.061382   15.738108    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.506594    1.429380   16.542457    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.314261    3.663333   16.541870    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208383    1.075930   17.479115    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984114    3.269602   17.466928    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881333    0.723816   18.211108    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.646694    2.988007   18.312948    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.575638    0.332702   19.050854    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374265    2.580418   18.969691    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891873    4.374404   10.094215    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680090    6.571842   10.063785    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178400    8.424781   10.831629    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381296    6.242872   10.808544    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.838618    8.086123   11.507411    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066519    5.894765   11.527622    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.535735    7.709575   12.463282    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750372    5.509618   12.437057    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285837    7.311252   13.252248    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502914    5.131980   13.277369    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.982936    6.971414   14.051747    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153280    4.773726   14.065963    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.687449    6.604997   14.932437    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.855602    4.390662   14.942576    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366373    6.239793   15.723837    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.161749    8.441568   15.742013    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.094251    5.854936   16.578662    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903164    8.028971   16.558439    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784503    5.512887   17.455383    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.600839    7.653761   17.451255    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477745    5.155170   18.196406    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267542    7.336750   18.196091    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.174698    4.792838   19.072738    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.955739    6.972883   18.950885    ( 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 08:59:07  -139.230054  -2.10
iter:   2 09:00:38  -149.528908  -1.84  -2.10
iter:   3 09:02:10  -138.344556  -2.26  -1.77
iter:   4 09:03:43  -137.362867  -2.96  -2.30
iter:   5 09:05:17  -137.311600  -3.56  -2.79
iter:   6 09:06:48  -137.292028c -4.16  -2.88
iter:   7 09:08:21  -137.282318c -4.54  -3.07
iter:   8 09:09:54  -137.279434c -4.50  -3.19
iter:   9 09:11:26  -137.277718c -4.86  -3.32
iter:  10 09:13:02  -137.277207c -5.26  -3.44
iter:  11 09:14:38  -137.279583c -5.42  -3.50
iter:  12 09:16:10  -137.276377c -5.25  -3.46
iter:  13 09:17:45  -137.276362c -5.79  -3.80
iter:  14 09:19:19  -137.276201c -6.06  -3.89
iter:  15 09:20:52  -137.275899c -6.07  -4.01c
iter:  16 09:22:27  -137.276354c -6.34  -4.10c
iter:  17 09:24:02  -137.275951c -6.79  -4.06c
iter:  18 09:25:37  -137.276088c -6.79  -4.22c
iter:  19 09:27:11  -137.276037c -7.03  -4.23c
iter:  20 09:28:45  -137.275937c -7.01  -4.35c
iter:  21 09:30:20  -137.275887c -7.12  -4.45c
iter:  22 09:31:52  -137.276034c -7.53c -4.59c

Converged after 22 iterations.

Dipole moment: (-151.520237, 0.762263, -0.113428) |e|*Ang

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

Kinetic:       -239.716138
Potential:      +40.093657
External:        +0.000000
XC:             +66.857656
Entropy (-ST):   -2.515884
Local:           -3.253268
--------------------------
Free energy:   -138.533976
Extrapolated:  -137.276034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42009    1.51232
  0   355     -0.40897    1.47017
  0   356     -0.38067    1.35294
  0   357     -0.35234    1.22331

  1   354     -0.36369    1.27648
  1   355     -0.35075    1.21573
  1   356     -0.33013    1.11558
  1   357     -0.31762    1.05348


Fermi level: -0.30691

No gap

Forces in eV/Ang:
  0 Pd    0.00397   -0.01650   -0.04317
  1 Pd    0.03673   -0.01627   -0.03672
  2 Pd   -0.01419    0.00392   -0.00729
  3 Pd    0.02020    0.02093   -0.00238
  4 Au    0.03283   -0.02079   -0.04669
  5 Pd    0.00648    0.01019   -0.03874
  6 Pd   -0.02066    0.01084    0.05655
  7 Pd   -0.02842    0.01440    0.05259
  8 Au   -0.04946    0.04289    0.02052
  9 Pd   -0.00102    0.03220    0.01798
 10 Pd   -0.03320    0.04351   -0.04357
 11 Pd   -0.01795    0.02756   -0.04415
 12 Pd    0.01935   -0.00313    0.09029
 13 Pd    0.00896   -0.01042    0.06267
 14 Pd    0.02343    0.03493    0.04684
 15 Pd    0.01566   -0.06040    0.02905
 16 Au   -0.00788    0.04032   -0.02226
 17 Au    0.00373   -0.01359   -0.04386
 18 Pd   -0.00212    0.00308   -0.01680
 19 Pd   -0.01742    0.02508    0.03380
 20 Pd    0.03456    0.00555    0.00027
 21 Au    0.01262   -0.05484    0.01760
 22 Au    0.00016    0.03534   -0.02925
 23 Pd   -0.01360    0.01952    0.01108
 24 Pd    0.00254   -0.01714   -0.02336
 25 Pd    0.00747   -0.00491   -0.02696
 26 Pd    0.01661   -0.01515   -0.03559
 27 Pd   -0.03478   -0.00439   -0.01479
 28 Pd    0.03578   -0.03095   -0.02018
 29 Pd    0.00990   -0.03558   -0.02921
 30 Au   -0.01057    0.02445    0.06016
 31 Pd    0.00216   -0.01436    0.06567
 32 Pd   -0.04635    0.05078    0.02012
 33 Pd   -0.02479   -0.02117   -0.02473
 34 Au   -0.03202    0.02349   -0.03812
 35 Pd   -0.00942   -0.01517   -0.07163
 36 Pd    0.00451   -0.02637    0.06378
 37 Au    0.02964   -0.01294    0.07890
 38 Pd    0.00853   -0.01656   -0.00735
 39 Au    0.03889   -0.01475    0.00256
 40 Pd   -0.01413   -0.00541   -0.03699
 41 Pd   -0.00479    0.00575   -0.04324
 42 Pd    0.00177   -0.02418   -0.00081
 43 Pd   -0.02566    0.03767    0.00640
 44 Pd    0.03329   -0.03391   -0.00428
 45 Pd    0.03697   -0.01884    0.00048
 46 Au   -0.02694   -0.00546   -0.01825
 47 Pd   -0.01581    0.00321    0.03255

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331024   -0.015872   10.079286    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.140378    2.138200   10.076253    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.570684    4.043272   10.796853    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791955    1.826293   10.802365    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.265540    3.676982   11.440292    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462022    1.464322   11.498045    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932761    3.323780   12.463539    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167919    1.117967   12.470704    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.705546    2.919136   13.253604    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889194    0.736613   13.241262    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396321    2.562025   14.042011    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579335    0.372555   14.069649    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068120    2.188977   14.897534    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286830   -0.000077   14.914127    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784944    1.832105   15.757388    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584980    4.053190   15.744088    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.506811    1.432586   16.538978    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.317981    3.660954   16.534232    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209788    1.074502   17.487004    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981871    3.270977   17.480823    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886587    0.723682   18.213267    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.646087    2.983706   18.327005    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.574374    0.335836   19.049426    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370289    2.585233   18.966139    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894069    4.368904   10.098791    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683006    6.569280   10.065163    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180549    8.421521   10.826989    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375859    6.243988   10.805223    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.840861    8.084017   11.490796    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066424    5.893053   11.512202    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.530643    7.714157   12.473310    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748656    5.509215   12.448414    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280064    7.316859   13.252189    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500422    5.128746   13.272096    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.979067    6.974932   14.041337    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.150519    4.772760   14.051307    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688614    6.601612   14.942857    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.858282    4.388561   14.956750    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367598    6.237863   15.722181    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.167416    8.440134   15.742399    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093436    5.852378   16.573693    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.905733    8.027945   16.551175    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786100    5.510013   17.463107    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.600255    7.657339   17.460292    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483253    5.151032   18.196579    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271957    7.334028   18.197135    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.169466    4.795023   19.076256    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.950990    6.974760   18.950946    ( 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 09:34:07  -137.790259  -2.62
iter:   2 09:35:41  -142.799180  -2.35  -2.39
iter:   3 09:37:16  -137.555499  -2.76  -1.93
iter:   4 09:38:51  -137.322706  -3.48  -2.60
iter:   5 09:40:25  -137.299453c -4.17  -3.03
iter:   6 09:41:59  -137.301181c -4.72  -3.25
iter:   7 09:43:32  -137.294230c -4.92  -3.26
iter:   8 09:45:07  -137.292881c -5.07  -3.49
iter:   9 09:46:43  -137.292533c -5.56  -3.62
iter:  10 09:48:18  -137.292652c -5.69  -3.72
iter:  11 09:49:52  -137.292166c -5.76  -3.90
iter:  12 09:51:25  -137.292505c -6.29  -4.01c
iter:  13 09:53:00  -137.292224c -6.51  -4.14c
iter:  14 09:54:35  -137.292443c -6.50  -4.19c
iter:  15 09:56:09  -137.292119c -6.81  -4.26c
iter:  16 09:57:42  -137.292329c -6.95  -4.22c
iter:  17 09:59:17  -137.292263c -7.34  -4.46c
iter:  18 10:00:54  -137.292300c -7.29  -4.53c
iter:  19 10:02:31  -137.292212c -7.54c -4.63c

Converged after 19 iterations.

Dipole moment: (-151.627867, 1.088370, -0.110357) |e|*Ang

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

Kinetic:       -241.761493
Potential:      +41.781410
External:        +0.000000
XC:             +67.192528
Entropy (-ST):   -2.511963
Local:           -3.248675
--------------------------
Free energy:   -138.548193
Extrapolated:  -137.292212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42322    1.50427
  0   355     -0.41341    1.46682
  0   356     -0.38718    1.35822
  0   357     -0.35641    1.21744

  1   354     -0.36866    1.27497
  1   355     -0.35441    1.20789
  1   356     -0.33390    1.10800
  1   357     -0.32345    1.05610


Fermi level: -0.31221

No gap

Forces in eV/Ang:
  0 Pd   -0.01187   -0.00456   -0.01955
  1 Pd    0.01138   -0.00270   -0.02230
  2 Pd    0.00395   -0.00405   -0.00092
  3 Pd    0.01404   -0.00133    0.01593
  4 Au    0.01695   -0.01794   -0.01984
  5 Pd    0.01174    0.00760   -0.00181
  6 Pd    0.00161   -0.01924    0.01477
  7 Pd    0.00386    0.00687    0.00545
  8 Au   -0.03250    0.01399    0.00746
  9 Pd   -0.01193    0.02314   -0.00004
 10 Pd   -0.01519    0.00776   -0.01650
 11 Pd   -0.00911    0.02440   -0.00726
 12 Pd    0.01017   -0.00806    0.05118
 13 Pd   -0.00809    0.00943    0.04736
 14 Pd    0.00409   -0.00100    0.02681
 15 Pd    0.02004   -0.01403    0.01553
 16 Au    0.00367    0.01197   -0.02164
 17 Au   -0.00073    0.00209   -0.01758
 18 Pd    0.00140    0.00266   -0.02081
 19 Pd   -0.00949    0.01779    0.02990
 20 Pd   -0.00373    0.00023   -0.00509
 21 Au   -0.00231   -0.01245   -0.00365
 22 Au    0.00729    0.01184   -0.02795
 23 Pd    0.01668   -0.00032    0.01892
 24 Pd   -0.00364    0.00064   -0.02034
 25 Pd   -0.00365    0.00119   -0.00413
 26 Pd    0.01359   -0.01029    0.00065
 27 Pd   -0.01167   -0.00778    0.01039
 28 Pd    0.02088   -0.02022    0.01157
 29 Pd    0.00081   -0.01673    0.00085
 30 Au    0.00375    0.00019    0.00175
 31 Pd    0.00295    0.00106    0.01589
 32 Pd   -0.02299    0.02349   -0.00364
 33 Pd   -0.01359    0.00857   -0.01175
 34 Au   -0.01485   -0.00984   -0.01770
 35 Pd    0.00367    0.00637   -0.02311
 36 Pd   -0.00565   -0.01173    0.02919
 37 Au   -0.01147    0.02390    0.03405
 38 Pd    0.00395   -0.01964   -0.00002
 39 Au    0.02111   -0.00213    0.01202
 40 Pd   -0.00708    0.00583   -0.01883
 41 Pd   -0.00947    0.00142   -0.01041
 42 Pd    0.00098   -0.01062    0.00867
 43 Pd   -0.00631    0.00804   -0.00083
 44 Pd   -0.00143   -0.00254   -0.01934
 45 Pd    0.00976    0.00342   -0.01333
 46 Au   -0.00642   -0.01556   -0.03197
 47 Pd    0.01121   -0.00574    0.01133

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331299   -0.017438   10.077920    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.145029    2.135225   10.074309    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.570632    4.042978   10.795801    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794613    1.826447   10.803684    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267860    3.674508   11.430085    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463002    1.465732   11.492082    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931124    3.322734   12.468084    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166940    1.119954   12.473301    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.700153    2.921982   13.254583    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887550    0.740653   13.240849    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393682    2.564119   14.036448    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577206    0.376778   14.066348    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069800    2.187745   14.906538    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286097    0.001191   14.922364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786373    1.832963   15.763314    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587925    4.049458   15.747782    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.507260    1.434635   16.535809    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.319134    3.660699   16.530388    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210387    1.074433   17.487402    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980025    3.273336   17.489080    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887324    0.723604   18.213423    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.645559    2.981411   18.330958    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.574944    0.337975   19.045570    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371369    2.586433   18.967024    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894256    4.367421   10.098038    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683370    6.568681   10.065551    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182813    8.419260   10.826182    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373176    6.243335   10.805793    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843720    8.081258   11.486967    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066212    5.890951   11.507558    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.529505    7.715306   12.475950    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748379    5.509498   12.453453    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.275977    7.320924   13.251326    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498226    5.129165   13.269016    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.976415    6.974239   14.036178    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.150369    4.773675   14.044451    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.687934    6.599455   14.948904    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.856996    4.391477   14.964416    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.368619    6.234971   15.721797    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.171522    8.439431   15.743874    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092420    5.852403   16.570092    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.905455    8.027747   16.548111    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786724    5.508116   17.467056    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.599740    7.658950   17.463324    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484377    5.149901   18.194140    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273986    7.333846   18.195732    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.167268    4.793765   19.073495    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.951181    6.974559   18.951847    ( 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 10:04:48  -137.402275  -3.24
iter:   2 10:06:23  -138.776949  -3.05  -2.72
iter:   3 10:07:57  -137.328746  -3.39  -2.19
iter:   4 10:09:30  -137.299268  -4.26  -2.99
iter:   5 10:11:03  -137.297491c -4.95  -3.51
iter:   6 10:12:35  -137.296618c -5.42  -3.59
iter:   7 10:14:08  -137.296101c -5.52  -3.76
iter:   8 10:15:43  -137.296004c -6.02  -3.90
iter:   9 10:17:17  -137.296642c -6.18  -3.98
iter:  10 10:18:52  -137.295855c -6.41  -4.03c
iter:  11 10:20:26  -137.296248c -6.63  -4.11c
iter:  12 10:21:58  -137.296302c -6.77  -4.32c
iter:  13 10:23:32  -137.296188c -7.19  -4.28c
iter:  14 10:25:06  -137.296197c -7.31  -4.48c
iter:  15 10:26:40  -137.296251c -7.32  -4.56c
iter:  16 10:28:14  -137.296089c -7.61c -4.61c

Converged after 16 iterations.

Dipole moment: (-151.693428, 1.150662, -0.109058) |e|*Ang

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

Kinetic:       -242.547626
Potential:      +42.455258
External:        +0.000000
XC:             +67.302026
Entropy (-ST):   -2.511220
Local:           -3.250138
--------------------------
Free energy:   -138.551699
Extrapolated:  -137.296089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42419    1.50243
  0   355     -0.41458    1.46565
  0   356     -0.38934    1.36122
  0   357     -0.35800    1.21805

  1   354     -0.36998    1.27430
  1   355     -0.35525    1.20492
  1   356     -0.33444    1.10344
  1   357     -0.32565    1.05978


Fermi level: -0.31368

No gap

Forces in eV/Ang:
  0 Pd   -0.00261   -0.00290   -0.00662
  1 Pd    0.01415   -0.00901   -0.01274
  2 Pd   -0.00106   -0.00289   -0.00109
  3 Pd    0.00621   -0.00639    0.00649
  4 Au    0.00990   -0.00703    0.00104
  5 Pd    0.00890    0.00231    0.01012
  6 Pd   -0.00155   -0.00748    0.00149
  7 Pd    0.00463    0.00051   -0.00052
  8 Au   -0.00822    0.01140    0.01553
  9 Pd   -0.00916   -0.00162    0.00705
 10 Pd    0.00005    0.00917   -0.01987
 11 Pd   -0.00822    0.00343   -0.00350
 12 Pd    0.00350    0.00101    0.01569
 13 Pd    0.00073   -0.00657    0.00983
 14 Pd   -0.00406    0.01074    0.00871
 15 Pd   -0.00347    0.00195   -0.00472
 16 Au    0.00319    0.00363   -0.00110
 17 Au   -0.00040    0.00122   -0.00914
 18 Pd   -0.00176    0.00383   -0.01003
 19 Pd    0.00106    0.00943    0.02708
 20 Pd   -0.00697   -0.00325    0.01050
 21 Au    0.00258    0.00571   -0.00187
 22 Au    0.00735   -0.00081   -0.01621
 23 Pd    0.01390   -0.00293    0.00706
 24 Pd   -0.00024    0.00068   -0.00610
 25 Pd   -0.00482   -0.00441   -0.00449
 26 Pd    0.00375   -0.00371    0.00355
 27 Pd   -0.00085   -0.00461    0.00587
 28 Pd    0.00658   -0.00554    0.01440
 29 Pd   -0.00140   -0.01565   -0.00050
 30 Au    0.00483    0.01037    0.00832
 31 Pd   -0.00006   -0.00771   -0.00676
 32 Pd   -0.01297    0.01596    0.00725
 33 Pd   -0.00072    0.00016    0.00170
 34 Au   -0.00557    0.01472   -0.00828
 35 Pd   -0.01227   -0.00596   -0.01756
 36 Pd    0.00009    0.00550    0.01109
 37 Au   -0.00313   -0.00305    0.00899
 38 Pd   -0.00003    0.00198   -0.01391
 39 Au   -0.00258   -0.00615   -0.01260
 40 Pd   -0.00741    0.01367    0.00330
 41 Pd    0.00147   -0.00633   -0.00495
 42 Pd   -0.00059   -0.00015    0.01575
 43 Pd   -0.00119   -0.00307   -0.00167
 44 Pd   -0.00608    0.00023   -0.00665
 45 Pd    0.00345   -0.00110   -0.00441
 46 Au    0.00184   -0.00191   -0.01702
 47 Pd    0.00971   -0.00875    0.00039

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.914    32.914   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    159.390   159.390   1.2% |
Hamiltonian:                                21.223     0.104   0.0% |
 Atomic:                                     2.836     1.316   0.0% |
  XC Correction:                             1.520     1.520   0.0% |
 Calculate atomic Hamiltonians:             12.462    12.462   0.1% |
 Communicate:                                0.172     0.172   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 5.583     5.583   0.0% |
LCAO initialization:                       131.567     0.400   0.0% |
 LCAO eigensolver:                           7.937     0.001   0.0% |
  Calculate projections:                     0.088     0.088   0.0% |
  DenseAtomicCorrection:                     0.068     0.068   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.475     0.475   0.0% |
  Potential matrix:                          7.265     7.265   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                             121.344   121.344   0.9% |
 Set positions (LCAO WFS):                   1.886     0.457   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.948     0.948   0.0% |
  ST tci:                                    0.387     0.387   0.0% |
  mktci:                                     0.092     0.092   0.0% |
PWDescriptor:                                0.684     0.684   0.0% |
Redistribute:                                0.039     0.039   0.0% |
SCF-cycle:                               13299.204   623.097   4.5% |-|
 Davidson:                               11256.022  2353.787  17.2% |------|
  Apply H:                                 966.109   950.326   6.9% |--|
   HMM T:                                   15.783    15.783   0.1% |
  Subspace diag:                          1890.013     0.042   0.0% |
   calc_h_matrix:                         1316.523   341.086   2.5% ||
    Apply H:                               975.437   958.869   7.0% |--|
     HMM T:                                 16.568    16.568   0.1% |
   diagonalize:                             28.942    28.942   0.2% |
   rotate_psi:                             544.506   544.506   4.0% |-|
  calc. matrices:                         4076.375  2157.203  15.7% |-----|
   Apply H:                               1919.172  1887.673  13.8% |-----|
    HMM T:                                  31.500    31.500   0.2% |
  diagonalize:                             884.067   884.067   6.5% |--|
  rotate_psi:                             1085.671  1085.671   7.9% |--|
 Density:                                  865.848     0.008   0.0% |
  Atomic density matrices:                   1.909     1.909   0.0% |
  Mix:                                     326.132   326.132   2.4% ||
  Multipole moments:                         0.147     0.147   0.0% |
  Pseudo density:                          537.652   537.645   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              511.743     2.478   0.0% |
  Atomic:                                   78.393    44.527   0.3% |
   XC Correction:                           33.866    33.866   0.2% |
  Calculate atomic Hamiltonians:           299.118   299.118   2.2% ||
  Communicate:                               2.646     2.646   0.0% |
  Poisson:                                   1.423     1.423   0.0% |
  XC 3D grid:                              127.686   127.686   0.9% |
 Orthonormalize:                            42.493     0.003   0.0% |
  calc_s_matrix:                             7.110     7.110   0.1% |
  inverse-cholesky:                          0.487     0.487   0.0% |
  projections:                              23.227    23.227   0.2% |
  rotate_psi_s:                             11.666    11.666   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      57.710    57.710   0.4% |
-------------------------------------------------------------------
Total:                                             13702.734 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 10:28:40 2023
