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

User:   lacmarco@node025.cluster
Date:   Fri Mar 24 12:27:01 2023
Arch:   x86_64
Pid:    76711
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.79 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Pd             Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd            PAu                
          Pd             Pd             Au        
                   Au     Au      Pd              
             Pd     Pd      Pd     Au             
              Pd      Au     Pd                   
        Pd             Au             Pd          
                PPd    Pd       Au                
          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 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 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 Au     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 Au     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 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     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 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:30:17  -177.539499
iter:   2 12:31:25  -167.848068  -1.31  -1.21
iter:   3 12:32:32  -179.746694  -1.46  -1.26
iter:   4 12:33:39  -160.577550  -1.40  -1.22
iter:   5 12:34:40  -148.945272  -0.65  -1.32
iter:   6 12:35:37  -143.531272  -1.61  -1.69
iter:   7 12:36:38  -140.350337  -2.15  -1.80
iter:   8 12:37:38  -139.391677  -1.92  -1.84
iter:   9 12:38:38  -138.866477  -2.44  -1.94
iter:  10 12:39:38  -137.824092  -2.37  -1.98
iter:  11 12:40:38  -137.668496  -2.79  -2.12
iter:  12 12:41:39  -137.455327  -3.28  -2.24
iter:  13 12:42:39  -137.565049c -3.32  -2.31
iter:  14 12:43:40  -137.249741c -3.06  -2.34
iter:  15 12:44:40  -137.135830  -3.21  -2.50
iter:  16 12:45:38  -137.127200c -3.87  -2.77
iter:  17 12:46:31  -137.118007c -4.09  -2.85
iter:  18 12:47:24  -137.125216c -4.13  -2.97
iter:  19 12:48:16  -137.113612c -4.62  -2.94
iter:  20 12:49:09  -137.117869c -5.15  -3.08
iter:  21 12:50:01  -137.113995c -4.97  -3.07
iter:  22 12:50:53  -137.115286c -5.16  -3.16
iter:  23 12:51:46  -137.114729c -5.49  -3.25
iter:  24 12:52:45  -137.114130c -5.32  -3.36
iter:  25 12:53:53  -137.114536c -5.18  -3.66
iter:  26 12:55:01  -137.114162c -5.78  -3.49
iter:  27 12:56:08  -137.113029c -6.54  -3.84
iter:  28 12:57:17  -137.113006c -6.59  -4.12c
iter:  29 12:58:25  -137.112882c -6.90  -4.19c
iter:  30 12:59:33  -137.112903c -6.93  -4.25c
iter:  31 13:00:40  -137.112915c -7.11  -4.30c
iter:  32 13:01:49  -137.113422c -6.91  -4.40c
iter:  33 13:02:55  -137.112959c -7.40c -4.17c

Converged after 33 iterations.

Dipole moment: (-156.441396, 0.886875, 0.048790) |e|*Ang

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

Kinetic:       -224.993279
Potential:      +23.983105
External:        +0.000000
XC:             +68.660584
Entropy (-ST):   -2.608320
Local:           -3.459209
--------------------------
Free energy:   -138.417119
Extrapolated:  -137.112959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36866    1.46334
  0   358     -0.35836    1.42192
  0   359     -0.34060    1.34630
  0   360     -0.31342    1.22161

  1   357     -0.31924    1.24910
  1   358     -0.29713    1.14290
  1   359     -0.28526    1.08434
  1   360     -0.27497    1.03306


Fermi level: -0.26835

No gap

Forces in eV/Ang:
  0 Pd    0.08919    0.08397    0.27545
  1 Pd    0.07380   -0.20982    0.32115
  2 Pd   -0.01269   -0.25191   -0.18191
  3 Pd    0.04314   -0.17268    0.19712
  4 Au    0.13618   -0.28662   -0.71373
  5 Pd   -0.19440    0.03791   -0.27179
  6 Pd   -0.09252   -0.19323   -0.16699
  7 Pd    0.04361   -0.01741   -0.16327
  8 Pd    0.09600   -0.43525   -0.02970
  9 Pd    0.14287   -0.14386   -0.09709
 10 Pd   -0.14469   -0.20643    0.28032
 11 Pd   -0.04608    0.17907    0.03372
 12 Au   -0.16288   -0.18230   -0.04129
 13 Pd   -0.02762   -0.02628    0.08799
 14 Pd    0.17946    0.10322   -0.13443
 15 Pd    0.08843   -0.05634    0.21491
 16 Pd    0.17480    0.08783    0.08269
 17 Pd   -0.06262    0.02925    0.20678
 18 Pd   -0.16792   -0.05643    0.34913
 19 Pd   -0.01553    0.11031    0.49118
 20 Au   -0.23632    0.19772    0.52110
 21 Pd    0.11311    0.07749   -0.08547
 22 Pd    0.12820    0.12694   -0.29609
 23 Pd   -0.06521    0.04847   -0.50114
 24 Au   -0.01977   -0.09368   -0.24195
 25 Pd   -0.02303    0.04489    0.06108
 26 Pd    0.07587    0.16084    0.12953
 27 Au    0.27211    0.08696   -0.78367
 28 Pd   -0.27610    0.26040   -0.28191
 29 Pd   -0.04726    0.23697   -0.22944
 30 Au   -0.15147    0.60927   -0.02805
 31 Au   -0.30555    0.11159   -0.15961
 32 Pd    0.39294    0.16583    0.24995
 33 Au    0.10729   -0.27110    0.52447
 34 Pd   -0.25619    0.18022   -0.00067
 35 Pd   -0.00946    0.21546    0.24512
 36 Pd    0.10276    0.12489    0.26157
 37 Au    0.04557    0.05986    0.17294
 38 Pd    0.02902    0.09911    0.14540
 39 Pd   -0.24631   -0.17896   -0.19471
 40 Pd   -0.15329   -0.09666    0.18621
 41 Au    0.23746   -0.15887   -0.03767
 42 Pd    0.14121   -0.15320    0.44274
 43 Pd    0.23037   -0.03959    0.27652
 44 Pd    0.01525   -0.01903   -0.18521
 45 Pd   -0.07631   -0.11418   -0.10995
 46 Pd   -0.06234    0.06902   -0.49937
 47 Pd   -0.09754   -0.14973   -0.29758

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289805    0.008397   10.027545    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083452    2.177663   10.032115    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586838    4.005659   10.801195    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797234    1.814936   10.839099    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.294504    3.635746   11.567401    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466260    1.469555   11.611594    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964414    3.278644   12.441461    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.182840    1.097581   12.441833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700114    2.888002   13.274577    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909615    0.718495   13.267837    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368824    2.544443   14.124965    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583498    0.384348   14.100305    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.059784    2.180415   14.912191    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278124   -0.002628   14.925118    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.810867    1.842527   15.722264    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596950    4.025215   15.757197    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503180    1.474547   16.563362    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.274624    3.667333   16.575771    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.161687    1.093680   17.409392    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972113    3.308999   17.423598    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.871695    0.752653   18.245976    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701824    2.939276   18.185319    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600926    0.379135   18.983643    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376772    2.569933   18.963138    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869281    4.387922    9.975805    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664141    6.600424   10.006108    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186066    8.444223   10.832340    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.410504    6.238190   10.741020    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843648    8.087738   11.610582    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071346    5.886751   11.615829    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.548890    7.756184   12.455355    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.738296    5.507772   12.442199    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.320180    7.345400   13.302541    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.496428    5.103062   13.329993    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.948046    6.980398   14.096866    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177533    4.785277   14.121445    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676721    6.608424   14.942477    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.875815    4.403276   14.933613    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386195    6.239405   15.750246    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.153848    8.410243   15.716236    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.060743    5.853387   16.573714    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.895004    8.045811   16.551326    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782972    5.481293   17.418754    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587075    7.691299   17.402132    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487225    5.128268   18.175346    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273255    7.317399   18.182871    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.172245    4.770633   18.963316    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.963911    6.947403   18.983495    ( 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 13:04:53  -152.420320  -1.27
iter:   2 13:06:04  -218.865352  -0.86  -1.68
iter:   3 13:07:15  -145.849545  -1.52  -1.31
iter:   4 13:08:25  -139.129839  -1.96  -1.90
iter:   5 13:09:36  -138.140352  -2.71  -2.22
iter:   6 13:10:47  -137.943249  -2.62  -2.35
iter:   7 13:11:57  -137.819819c -3.04  -2.34
iter:   8 13:13:08  -137.556400  -3.74  -2.44
iter:   9 13:14:19  -137.527823c -3.74  -2.68
iter:  10 13:15:29  -137.509929c -3.73  -2.78
iter:  11 13:16:40  -137.505782c -4.36  -2.94
iter:  12 13:17:50  -137.507359c -4.72  -3.01
iter:  13 13:19:01  -137.508188c -4.91  -2.99
iter:  14 13:20:13  -137.498247c -4.37  -3.05
iter:  15 13:21:18  -137.499513c -4.85  -3.32
iter:  16 13:22:20  -137.498227c -5.33  -3.37
iter:  17 13:23:22  -137.497802c -5.24  -3.51
iter:  18 13:24:25  -137.497326c -5.33  -3.67
iter:  19 13:25:27  -137.498542c -5.58  -3.81
iter:  20 13:26:30  -137.497081c -6.18  -3.71
iter:  21 13:27:42  -137.497356c -6.33  -3.93
iter:  22 13:28:57  -137.497150c -6.25  -4.00
iter:  23 13:30:12  -137.496983c -6.59  -4.08c
iter:  24 13:31:27  -137.496880c -6.82  -4.25c
iter:  25 13:32:42  -137.497034c -7.16  -4.30c
iter:  26 13:33:55  -137.496858c -6.84  -4.34c
iter:  27 13:35:06  -137.497102c -7.17  -4.38c
iter:  28 13:36:18  -137.497031c -7.44c -4.62c

Converged after 28 iterations.

Dipole moment: (-159.096838, 1.344315, 0.053691) |e|*Ang

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

Kinetic:       -233.090131
Potential:      +30.750336
External:        +0.000000
XC:             +69.606439
Entropy (-ST):   -2.604741
Local:           -3.461305
--------------------------
Free energy:   -138.799401
Extrapolated:  -137.497031

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37768    1.46440
  0   358     -0.36416    1.40977
  0   359     -0.34761    1.33864
  0   360     -0.31853    1.20426

  1   357     -0.32492    1.23467
  1   358     -0.30053    1.11665
  1   359     -0.29163    1.07253
  1   360     -0.28203    1.02467


Fermi level: -0.27710

No gap

Forces in eV/Ang:
  0 Pd    0.05951    0.05886    0.07866
  1 Pd    0.16131   -0.18087    0.01404
  2 Pd    0.01572    0.02452    0.02766
  3 Pd    0.00902   -0.00385    0.00093
  4 Au   -0.12617    0.10102   -0.25868
  5 Pd   -0.08281    0.11301   -0.22128
  6 Pd   -0.01591    0.04687    0.06505
  7 Pd   -0.02259    0.01851    0.08595
  8 Pd   -0.02647    0.03147   -0.04477
  9 Pd    0.01940    0.02703    0.07640
 10 Pd    0.05698   -0.07284   -0.01373
 11 Pd   -0.02207   -0.03202    0.06558
 12 Au    0.02190    0.02457    0.09627
 13 Pd   -0.04332   -0.04658    0.07146
 14 Pd   -0.07314   -0.06782    0.10320
 15 Pd   -0.03269   -0.00866    0.10435
 16 Pd    0.04860   -0.08180   -0.02034
 17 Pd    0.07959   -0.04028   -0.07392
 18 Pd    0.02804   -0.04724    0.20705
 19 Pd    0.03191   -0.03739    0.21211
 20 Au   -0.07830    0.04259    0.13501
 21 Pd   -0.01723   -0.01531   -0.01954
 22 Pd    0.02909    0.07284   -0.21998
 23 Pd   -0.03890    0.05564   -0.19897
 24 Au    0.00201   -0.10022   -0.14888
 25 Pd    0.02909    0.00515    0.11949
 26 Pd    0.01173    0.04158    0.01945
 27 Au    0.00114   -0.05901   -0.13997
 28 Pd   -0.06820    0.05726   -0.19216
 29 Pd   -0.09864    0.03850   -0.15945
 30 Au    0.02638   -0.16255    0.05614
 31 Au    0.05439    0.05748    0.04844
 32 Pd   -0.12977   -0.05457   -0.12001
 33 Au    0.01734    0.07374   -0.22180
 34 Pd    0.06990    0.01780    0.04603
 35 Pd    0.03269   -0.06179   -0.02048
 36 Pd    0.03840   -0.00155    0.00283
 37 Au    0.01630    0.01864    0.04512
 38 Pd   -0.02533    0.05142    0.06236
 39 Pd    0.03798    0.08083    0.17273
 40 Pd    0.06144   -0.00883   -0.01831
 41 Au   -0.05562    0.02543    0.04111
 42 Pd    0.06117   -0.07063    0.29025
 43 Pd    0.10702   -0.01697    0.23552
 44 Pd   -0.02188    0.03640   -0.02109
 45 Pd   -0.00775    0.03799   -0.00723
 46 Pd   -0.07487    0.03814   -0.17677
 47 Pd   -0.06693   -0.02721   -0.20335

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298489    0.016900   10.042229    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103572    2.152516   10.040273    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588394    4.003361   10.800685    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799153    1.810977   10.843219    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.282713    3.641571   11.523018    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452746    1.483369   11.580523    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960694    3.280121   12.445570    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.181121    1.099363   12.448430    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699013    2.882774   13.268804    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914761    0.718687   13.274678    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372455    2.531834   14.129086    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580013    0.384297   14.108560    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.058996    2.179540   14.922462    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272562   -0.008539   14.935157    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806078    1.836800   15.731438    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594977    4.023069   15.773615    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512346    1.466894   16.562698    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282535    3.663279   16.571449    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.161506    1.087079   17.440395    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975480    3.306929   17.458077    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.857848    0.761594   18.272165    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702138    2.939086   18.181324    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.606894    0.390126   18.952228    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370955    2.577340   18.929974    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869110    4.374448    9.953697    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667029    6.601932   10.021142    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188964    8.452296   10.837222    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.416174    6.233149   10.708914    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.830158    8.099647   11.582666    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059000    5.896017   11.592757    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.548852    7.749825   12.461263    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.738354    5.516677   12.444542    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.313201    7.342477   13.293778    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.500614    5.106054   13.315070    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.950899    6.986120   14.102166    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181113    4.782531   14.124070    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.683244    6.610787   14.948128    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.878624    4.406646   14.942341    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383862    6.247358   15.760402    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.153218    8.415929   15.732208    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064713    5.850401   16.575390    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.893419    8.045512   16.555304    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.792906    5.470023   17.461264    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.604115    7.688535   17.434943    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485009    5.132082   18.169142    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270807    7.319460   18.179799    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.162335    4.776439   18.932750    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.954201    6.941215   18.953969    ( 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 13:38:08  -143.342002  -1.86
iter:   2 13:39:23  -181.697935  -1.26  -1.87
iter:   3 13:40:38  -141.988699  -1.88  -1.47
iter:   4 13:41:53  -138.078858  -2.35  -2.06
iter:   5 13:43:08  -137.721290  -3.10  -2.50
iter:   6 13:44:23  -137.720494c -3.64  -2.69
iter:   7 13:45:37  -137.626988c -3.76  -2.70
iter:   8 13:46:51  -137.619663c -4.58  -2.94
iter:   9 13:48:05  -137.611112c -4.24  -3.01
iter:  10 13:49:20  -137.609624c -4.66  -3.21
iter:  11 13:50:34  -137.608425c -5.10  -3.30
iter:  12 13:51:49  -137.614065c -5.11  -3.37
iter:  13 13:53:03  -137.607492c -5.12  -3.17
iter:  14 13:54:18  -137.606373c -5.24  -3.54
iter:  15 13:55:33  -137.606405c -5.74  -3.63
iter:  16 13:56:47  -137.606284c -5.81  -3.74
iter:  17 13:57:57  -137.606136c -6.11  -3.92
iter:  18 13:59:05  -137.606060c -6.23  -4.06c
iter:  19 14:00:13  -137.606590c -6.27  -4.11c
iter:  20 14:01:24  -137.605939c -6.73  -4.03c
iter:  21 14:02:34  -137.606144c -6.95  -4.25c
iter:  22 14:03:45  -137.606133c -6.97  -4.35c
iter:  23 14:04:55  -137.606084c -7.06  -4.45c
iter:  24 14:06:06  -137.606060c -7.56c -4.56c

Converged after 24 iterations.

Dipole moment: (-158.318900, 1.381458, 0.054090) |e|*Ang

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

Kinetic:       -235.763177
Potential:      +32.891298
External:        +0.000000
XC:             +70.020338
Entropy (-ST):   -2.589834
Local:           -3.459601
--------------------------
Free energy:   -138.900977
Extrapolated:  -137.606060

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38590    1.46464
  0   358     -0.36999    1.40000
  0   359     -0.35329    1.32759
  0   360     -0.32339    1.18839

  1   357     -0.32895    1.21504
  1   358     -0.30503    1.09851
  1   359     -0.29790    1.06310
  1   360     -0.28983    1.02283


Fermi level: -0.28526

No gap

Forces in eV/Ang:
  0 Pd    0.02398    0.02074    0.05005
  1 Pd    0.10653   -0.08182   -0.01046
  2 Pd   -0.07312    0.08023   -0.01719
  3 Pd   -0.01480    0.06489   -0.04200
  4 Au    0.01171    0.00993   -0.12350
  5 Pd    0.01897   -0.03028   -0.08258
  6 Pd   -0.03126    0.10424    0.02363
  7 Pd   -0.06711    0.05942    0.10960
  8 Pd   -0.00163    0.09840    0.04066
  9 Pd   -0.04330    0.01620    0.08498
 10 Pd    0.00920    0.03450   -0.10546
 11 Pd    0.01312   -0.03680   -0.03848
 12 Au    0.04862    0.01063    0.11695
 13 Pd    0.02597   -0.02384    0.07024
 14 Pd   -0.06233   -0.02037    0.09715
 15 Pd    0.00761    0.00797   -0.07128
 16 Pd    0.01261   -0.06664   -0.11015
 17 Pd    0.05150   -0.02511   -0.15208
 18 Pd    0.03939   -0.00645    0.10745
 19 Pd    0.02470   -0.02282    0.08664
 20 Au    0.00087   -0.00298    0.10996
 21 Pd   -0.03643   -0.04614    0.03072
 22 Pd   -0.01064    0.04121   -0.07981
 23 Pd   -0.02372    0.06471   -0.04567
 24 Au    0.02291   -0.05274   -0.00279
 25 Pd    0.01207   -0.00554    0.06086
 26 Pd   -0.02291   -0.02873    0.00995
 27 Au   -0.03909    0.01071   -0.10558
 28 Pd    0.04269   -0.02662   -0.06464
 29 Pd    0.02347   -0.02767   -0.07572
 30 Au   -0.02243   -0.01969    0.01793
 31 Au   -0.06325   -0.01015    0.00223
 32 Pd   -0.06532   -0.03872   -0.04200
 33 Au    0.03176   -0.02115   -0.07702
 34 Pd    0.02431   -0.01615   -0.02363
 35 Pd   -0.00929   -0.03950   -0.08464
 36 Pd    0.00572   -0.05577    0.07776
 37 Au    0.04331   -0.00661    0.08005
 38 Pd    0.00249   -0.02825   -0.05619
 39 Pd    0.02405    0.04882    0.08772
 40 Pd    0.07061   -0.01204   -0.13600
 41 Au    0.00388   -0.02178    0.00363
 42 Pd    0.00823    0.01313    0.12647
 43 Pd   -0.02184   -0.01508    0.13202
 44 Pd    0.00538    0.02020    0.04029
 45 Pd    0.02528    0.04026    0.05898
 46 Pd   -0.07969    0.02412   -0.02283
 47 Pd   -0.04930    0.01788   -0.05761

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306905    0.024685   10.059305    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129357    2.126802   10.045803    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577772    4.011783   10.795806    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798210    1.817228   10.840803    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280920    3.642399   11.476976    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447614    1.485156   11.551434    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953280    3.294496   12.449084    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170628    1.109003   12.466175    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699364    2.890647   13.272175    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911985    0.719630   13.289515    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373811    2.529327   14.117923    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579989    0.380666   14.106641    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.064248    2.178743   14.944284    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273807   -0.015028   14.951202    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796507    1.832370   15.748724    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596273    4.022725   15.772255    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520194    1.454399   16.546535    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293114    3.658022   16.548696    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.165555    1.082605   17.474115    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980531    3.303786   17.491716    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.849340    0.767222   18.306109    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697983    2.932833   18.183324    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.609289    0.402591   18.923139    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364089    2.590961   18.903041    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.872310    4.359522    9.940993    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669864    6.602241   10.037616    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187573    8.453209   10.842304    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.415712    6.233574   10.670139    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.827738    8.103657   11.557567    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056707    5.898460   11.568651    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.543718    7.750890   12.466241    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.725311    5.520232   12.444109    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.304615    7.337162   13.286376    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.508471    5.101089   13.302733    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.952973    6.988151   14.100847    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181140    4.777729   14.115041    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.688090    6.604701   14.965362    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.886956    4.407766   14.960266    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383557    6.247600   15.757856    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.153855    8.423834   15.750323    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.075486    5.846189   16.557456    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.895982    8.040283   16.557158    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.800044    5.465431   17.503914    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.610740    7.684595   17.472380    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485042    5.136600   18.170527    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272750    7.325214   18.186235    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.145192    4.783405   18.910445    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.941386    6.939586   18.929069    ( 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 14:07:50  -140.186124  -1.94
iter:   2 14:09:01  -159.566674  -1.63  -2.05
iter:   3 14:10:10  -139.481492  -2.17  -1.64
iter:   4 14:11:16  -137.821089  -2.70  -2.22
iter:   5 14:12:19  -137.710154  -3.46  -2.67
iter:   6 14:13:19  -137.728952c -3.88  -2.86
iter:   7 14:14:21  -137.679438c -4.32  -2.82
iter:   8 14:15:22  -137.675126c -4.39  -3.07
iter:   9 14:16:24  -137.672161c -4.54  -3.19
iter:  10 14:17:27  -137.671639c -5.08  -3.33
iter:  11 14:18:28  -137.670668c -5.27  -3.41
iter:  12 14:19:30  -137.669302c -5.17  -3.51
iter:  13 14:20:32  -137.670171c -5.48  -3.69
iter:  14 14:21:33  -137.669180c -5.94  -3.82
iter:  15 14:22:35  -137.669301c -6.13  -3.71
iter:  16 14:23:36  -137.669445c -6.05  -3.94
iter:  17 14:24:38  -137.669464c -6.46  -4.08c
iter:  18 14:25:39  -137.669438c -6.49  -4.13c
iter:  19 14:26:41  -137.669432c -6.68  -4.23c
iter:  20 14:27:43  -137.669094c -6.83  -4.25c
iter:  21 14:28:45  -137.669304c -7.36  -4.33c
iter:  22 14:29:47  -137.669168c -7.31  -4.46c
iter:  23 14:30:49  -137.669251c -7.28  -4.58c
iter:  24 14:31:50  -137.669263c -7.65c -4.89c

Converged after 24 iterations.

Dipole moment: (-157.017964, 1.380186, 0.052407) |e|*Ang

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

Kinetic:       -238.384247
Potential:      +34.970215
External:        +0.000000
XC:             +70.482929
Entropy (-ST):   -2.572895
Local:           -3.451712
--------------------------
Free energy:   -138.955711
Extrapolated:  -137.669263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39650    1.46019
  0   358     -0.38115    1.39762
  0   359     -0.36142    1.31143
  0   360     -0.33317    1.17896

  1   357     -0.33662    1.19559
  1   358     -0.31355    1.08264
  1   359     -0.30594    1.04474
  1   360     -0.30177    1.02391


Fermi level: -0.29699

No gap

Forces in eV/Ang:
  0 Pd    0.00333   -0.00350    0.00313
  1 Pd    0.01761    0.01084   -0.01527
  2 Pd   -0.02951    0.05538   -0.00638
  3 Pd    0.00694    0.03192    0.02545
  4 Au    0.03020   -0.00918   -0.05282
  5 Pd    0.01506   -0.01472    0.01548
  6 Pd   -0.02946    0.03214    0.03936
  7 Pd   -0.01115    0.05396    0.08230
  8 Pd   -0.02365    0.03411    0.03373
  9 Pd   -0.04144    0.03606    0.00999
 10 Pd    0.01299    0.02722   -0.11596
 11 Pd   -0.00983   -0.00365   -0.06205
 12 Au    0.02764    0.01573    0.03167
 13 Pd    0.04706   -0.00968    0.02833
 14 Pd    0.02626   -0.01930    0.05590
 15 Pd    0.03906   -0.02377   -0.04388
 16 Pd   -0.00843    0.01182   -0.10827
 17 Pd   -0.01766    0.00791   -0.08752
 18 Pd    0.00745    0.02551    0.03127
 19 Pd   -0.01025    0.01744    0.01928
 20 Au    0.04696   -0.03299    0.07653
 21 Pd   -0.00790   -0.01278    0.01872
 22 Pd   -0.03231    0.01684    0.05500
 23 Pd   -0.01383    0.04683    0.01332
 24 Au    0.00129    0.00925    0.02414
 25 Pd   -0.01208    0.00122   -0.02351
 26 Pd   -0.01405   -0.06774    0.04946
 27 Au   -0.01815    0.00545   -0.01215
 28 Pd    0.03194   -0.01638    0.03299
 29 Pd    0.00955   -0.02971   -0.02858
 30 Au   -0.00404   -0.02859    0.05388
 31 Au   -0.02294   -0.01599    0.05474
 32 Pd   -0.01354   -0.00832   -0.00593
 33 Au   -0.01812    0.01763   -0.07566
 34 Pd   -0.01729   -0.01989   -0.05915
 35 Pd    0.02817   -0.02274   -0.12096
 36 Pd    0.01006   -0.04871    0.02640
 37 Au    0.01847   -0.02805    0.03190
 38 Pd    0.04399   -0.04200   -0.03761
 39 Pd    0.02757   -0.03375    0.02900
 40 Pd   -0.00538   -0.00399   -0.09728
 41 Au    0.00245   -0.00887   -0.05489
 42 Pd   -0.01250    0.02140    0.00713
 43 Pd   -0.04351   -0.01174    0.02191
 44 Pd    0.00918   -0.00952    0.00827
 45 Pd    0.02322    0.00726    0.03519
 46 Pd   -0.03725    0.01358    0.01863
 47 Pd   -0.03540    0.02937    0.05809

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310533    0.027251   10.065889    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.140156    2.118781   10.046669    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571922    4.020056   10.793607    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799281    1.821844   10.844566    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.282932    3.641810   11.452722    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446186    1.485744   11.542331    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947179    3.301613   12.455341    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166804    1.118316   12.481388    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696314    2.895293   13.276376    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906973    0.724364   13.294780    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376125    2.530155   14.101457    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578098    0.379702   14.099408    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.068592    2.180230   14.954441    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279353   -0.018574   14.959889    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797520    1.828212   15.760813    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601501    4.019125   15.769033    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522365    1.452341   16.529019    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294087    3.657403   16.532174    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167086    1.083940   17.490414    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980717    3.305280   17.507169    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.851284    0.765715   18.327923    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696308    2.929954   18.185458    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.606645    0.409235   18.919131    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359874    2.601114   18.893433    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.873085    4.355467    9.937816    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669268    6.602762   10.040308    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185997    8.445981   10.850778    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.414510    6.233747   10.654473    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.828963    8.104539   11.552049    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055544    5.896834   11.556075    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.541890    7.747326   12.475188    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.719149    5.520388   12.451311    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.300607    7.334783   13.283123    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.508516    5.102416   13.288799    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.951175    6.987104   14.093618    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185368    4.773667   14.098080    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.691557    6.597602   14.973642    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.891595    4.404921   14.969740    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388955    6.243497   15.754156    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157132    8.421629   15.759993    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.077375    5.844196   16.541528    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.896955    8.037751   16.550886    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.801599    5.465348   17.520778    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.609335    7.681762   17.488384    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485941    5.136833   18.170676    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275709    7.327493   18.191547    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.135167    4.787611   18.902887    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.932474    6.941937   18.926615    ( 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 14:33:21  -137.787194  -2.53
iter:   2 14:34:24  -137.869138  -3.22  -2.75
iter:   3 14:35:26  -137.886997c -3.54  -2.66
iter:   4 14:36:27  -137.700877c -3.99  -2.57
iter:   5 14:37:28  -137.694226c -4.62  -3.19
iter:   6 14:38:29  -137.692732c -4.72  -3.32
iter:   7 14:39:32  -137.691535c -4.92  -3.45
iter:   8 14:40:28  -137.691255c -5.32  -3.57
iter:   9 14:41:22  -137.690904c -5.45  -3.68
iter:  10 14:42:16  -137.692561c -5.51  -3.84
iter:  11 14:43:10  -137.690431c -5.95  -3.70
iter:  12 14:44:04  -137.690881c -6.26  -3.92
iter:  13 14:44:58  -137.690712c -6.57  -4.12c
iter:  14 14:45:54  -137.690752c -6.64  -4.17c
iter:  15 14:46:59  -137.690691c -6.61  -4.30c
iter:  16 14:48:03  -137.690804c -6.98  -4.47c
iter:  17 14:49:06  -137.690577c -7.24  -4.43c
iter:  18 14:50:09  -137.690737c -7.43c -4.49c

Converged after 18 iterations.

Dipole moment: (-156.982209, 1.540624, 0.048357) |e|*Ang

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

Kinetic:       -240.077212
Potential:      +36.357071
External:        +0.000000
XC:             +70.761555
Entropy (-ST):   -2.565446
Local:           -3.449428
--------------------------
Free energy:   -138.973460
Extrapolated:  -137.690737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40234    1.45774
  0   358     -0.38760    1.39753
  0   359     -0.36615    1.30358
  0   360     -0.33931    1.17738

  1   357     -0.34180    1.18941
  1   358     -0.31927    1.07891
  1   359     -0.31029    1.03414
  1   360     -0.30776    1.02153


Fermi level: -0.30346

No gap

Forces in eV/Ang:
  0 Pd   -0.00239   -0.00504    0.02265
  1 Pd   -0.00372    0.00844   -0.00085
  2 Pd   -0.00974    0.02022   -0.00295
  3 Pd   -0.00105    0.00603    0.04552
  4 Au    0.00976   -0.01259   -0.03843
  5 Pd    0.01971   -0.00695    0.03141
  6 Pd   -0.00097   -0.00572    0.00072
  7 Pd    0.00791    0.00207    0.00302
  8 Pd   -0.01843    0.00504    0.02298
  9 Pd   -0.02273    0.01968    0.00214
 10 Pd    0.00201    0.02961   -0.08696
 11 Pd   -0.01194    0.00179   -0.05060
 12 Au    0.02083   -0.00885    0.03821
 13 Pd    0.03443   -0.00411    0.03009
 14 Pd    0.02073   -0.01220    0.03782
 15 Pd    0.03248   -0.00930   -0.03227
 16 Pd    0.00610    0.01394   -0.02768
 17 Pd   -0.01661    0.01249   -0.03193
 18 Pd   -0.00611    0.02950    0.00325
 19 Pd   -0.02189    0.01670    0.00555
 20 Au    0.02452   -0.00830    0.02796
 21 Pd    0.00302    0.01216    0.00773
 22 Pd   -0.01073    0.00712    0.04318
 23 Pd   -0.00932    0.01382    0.01220
 24 Au   -0.00652    0.02848    0.04210
 25 Pd   -0.02174    0.00943   -0.01156
 26 Pd   -0.00950   -0.02092    0.04658
 27 Au   -0.01634    0.00507    0.00737
 28 Pd    0.01692   -0.01014    0.05018
 29 Pd    0.01714   -0.02848   -0.02501
 30 Au    0.01398    0.00881    0.00353
 31 Au   -0.01181   -0.01312    0.01157
 32 Pd    0.00847    0.00621    0.00956
 33 Au    0.00169   -0.00155   -0.02981
 34 Pd   -0.02218   -0.00401   -0.05130
 35 Pd    0.00483   -0.00567   -0.09491
 36 Pd    0.01855   -0.02822    0.02541
 37 Au    0.01263   -0.02757    0.03302
 38 Pd    0.02572   -0.03588   -0.02664
 39 Pd    0.01366   -0.01799    0.01327
 40 Pd   -0.01688   -0.01183   -0.01785
 41 Au    0.01068   -0.01175   -0.00494
 42 Pd   -0.02832    0.01957   -0.02024
 43 Pd   -0.03109    0.00915   -0.01839
 44 Pd   -0.00386   -0.00398   -0.01362
 45 Pd   -0.00767   -0.00210    0.00901
 46 Pd   -0.00520    0.00640    0.01277
 47 Pd   -0.01135    0.00636    0.04351

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312561    0.028445   10.073855    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.146519    2.113827   10.047511    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.567863    4.026746   10.792262    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799519    1.824621   10.853206    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.283840    3.640497   11.432327    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447623    1.486116   11.540093    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944302    3.304342   12.458331    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165936    1.122539   12.488860    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692104    2.898238   13.281251    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901711    0.729397   13.298575    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377812    2.534220   14.081117    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575266    0.379210   14.089337    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.073903    2.179374   14.966436    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286418   -0.021339   14.969512    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799957    1.823914   15.773101    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.608325    4.016274   15.763822    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525199    1.452321   16.517501    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293180    3.658492   16.519372    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167053    1.088379   17.500885    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977857    3.307968   17.517866    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.854420    0.764788   18.343614    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695864    2.930466   18.187302    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.604555    0.414237   18.920495    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356070    2.608218   18.888133    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.872495    4.356705    9.941120    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665996    6.604573   10.041665    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184002    8.440767   10.861789    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.411587    6.234096   10.646057    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.831102    8.104184   11.554616    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056757    5.892345   11.544474    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.543419    7.746325   12.479610    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.714721    5.519193   12.455957    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298986    7.334194   13.282024    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.509565    5.102883   13.276529    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.947675    6.986527   14.083251    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187887    4.770570   14.076329    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.696506    6.590311   14.981833    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.895930    4.399783   14.980001    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.394668    6.236894   15.749152    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160736    8.419219   15.768217    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076497    5.841184   16.532103    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.898748    8.034827   16.548538    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.798674    5.467393   17.529104    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.605475    7.681864   17.495720    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485391    5.136923   18.168264    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275435    7.328606   18.195054    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.129074    4.790936   18.898889    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.926090    6.943275   18.928992    ( 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 14:51:42  -138.068848  -2.64
iter:   2 14:52:45  -143.948004  -2.38  -2.43
iter:   3 14:53:48  -137.929586  -2.82  -1.90
iter:   4 14:54:51  -137.712923  -3.56  -2.65
iter:   5 14:56:06  -137.704128c -4.24  -3.17
iter:   6 14:57:22  -137.701786c -4.88  -3.26
iter:   7 14:58:38  -137.699528c -4.88  -3.39
iter:   8 14:59:54  -137.699129c -5.27  -3.58
iter:   9 15:01:11  -137.699944c -5.60  -3.66
iter:  10 15:02:26  -137.698658c -5.76  -3.78
iter:  11 15:03:41  -137.698975c -6.01  -3.86
iter:  12 15:04:57  -137.699295c -6.06  -4.03c
iter:  13 15:06:13  -137.698996c -6.58  -3.99
iter:  14 15:07:30  -137.698913c -6.64  -4.19c
iter:  15 15:08:45  -137.698957c -6.76  -4.34c
iter:  16 15:09:52  -137.698737c -7.00  -4.43c
iter:  17 15:11:03  -137.698844c -7.39  -4.59c
iter:  18 15:12:15  -137.698832c -7.67c -4.65c

Converged after 18 iterations.

Dipole moment: (-156.934401, 1.741413, 0.044916) |e|*Ang

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

Kinetic:       -240.569099
Potential:      +36.724916
External:        +0.000000
XC:             +70.873914
Entropy (-ST):   -2.561527
Local:           -3.447799
--------------------------
Free energy:   -138.979596
Extrapolated:  -137.698832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40550    1.45736
  0   358     -0.39041    1.39566
  0   359     -0.36882    1.30093
  0   360     -0.34292    1.17912

  1   357     -0.34437    1.18613
  1   358     -0.32218    1.07719
  1   359     -0.31273    1.03011
  1   360     -0.30983    1.01559


Fermi level: -0.30671

No gap

Forces in eV/Ang:
  0 Pd   -0.00581   -0.00322    0.00822
  1 Pd   -0.00883    0.00823    0.01089
  2 Pd    0.00305   -0.02394    0.00074
  3 Pd   -0.00095   -0.00613    0.03355
  4 Au    0.00262   -0.01299   -0.02928
  5 Pd    0.00097    0.00928    0.02968
  6 Pd    0.00846   -0.03636   -0.00754
  7 Pd    0.02529   -0.01606   -0.02211
  8 Pd   -0.00130   -0.00987    0.01212
  9 Pd   -0.00330   -0.00060    0.01969
 10 Pd    0.01281   -0.00430    0.00042
 11 Pd    0.00758    0.00248    0.01562
 12 Au   -0.01305   -0.00454   -0.00388
 13 Pd   -0.00334    0.01071   -0.01534
 14 Pd    0.02091   -0.00780   -0.00245
 15 Pd    0.00605   -0.01087   -0.01163
 16 Pd    0.00237    0.01250    0.01789
 17 Pd   -0.00520    0.00565    0.00866
 18 Pd   -0.00010    0.00964   -0.01401
 19 Pd   -0.00948   -0.00499   -0.00561
 20 Au   -0.01084    0.01318   -0.00500
 21 Pd    0.00068    0.02824   -0.00756
 22 Pd    0.00545   -0.00326    0.01135
 23 Pd   -0.00140   -0.00887   -0.00042
 24 Au   -0.01097    0.01869    0.02546
 25 Pd   -0.02313    0.01801   -0.00124
 26 Pd    0.00556    0.01160    0.01834
 27 Au   -0.00080   -0.00080    0.01805
 28 Pd   -0.00304   -0.00148    0.03807
 29 Pd   -0.00237   -0.00504   -0.01372
 30 Au    0.01124    0.01049    0.00917
 31 Au    0.01638   -0.00223    0.01294
 32 Pd    0.01696    0.01053    0.02688
 33 Au   -0.00498    0.00202    0.00818
 34 Pd   -0.00716   -0.00369    0.00954
 35 Pd    0.00674   -0.00624   -0.01261
 36 Pd    0.00229    0.01302   -0.01676
 37 Au   -0.01237   -0.00396    0.00117
 38 Pd    0.01332   -0.00749   -0.01354
 39 Pd    0.01051   -0.01191   -0.00966
 40 Pd   -0.01548    0.00052    0.01963
 41 Au    0.00636   -0.00935    0.00111
 42 Pd   -0.01823    0.00443   -0.03860
 43 Pd    0.00000    0.01536   -0.04257
 44 Pd   -0.01695    0.01006   -0.03239
 45 Pd   -0.02859    0.00294   -0.01993
 46 Pd    0.00903   -0.00197    0.00056
 47 Pd    0.00769   -0.00491    0.01248

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.239    35.239   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    129.114   129.114   1.3% ||
Hamiltonian:                                20.975     0.114   0.0% |
 Atomic:                                     4.354     3.338   0.0% |
  XC Correction:                             1.015     1.015   0.0% |
 Calculate atomic Hamiltonians:             11.416    11.416   0.1% |
 Communicate:                                0.106     0.106   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.063     0.063   0.0% |
 XC 3D grid:                                 4.920     4.920   0.0% |
LCAO initialization:                       114.179     0.324   0.0% |
 LCAO eigensolver:                           6.522     0.003   0.0% |
  Calculate projections:                     0.072     0.072   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.413     0.413   0.0% |
  Orbital Layouts:                           0.469     0.469   0.0% |
  Potential matrix:                          5.456     5.456   0.1% |
  Sum over cells:                            0.058     0.058   0.0% |
 LCAO to grid:                             106.002   106.002   1.1% |
 Set positions (LCAO WFS):                   1.331     0.280   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.746     0.746   0.0% |
  ST tci:                                    0.241     0.241   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.764     0.764   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                9593.532   214.409   2.2% ||
 Davidson:                                8134.260  1399.907  14.1% |-----|
  Apply H:                                 846.067   830.745   8.4% |--|
   HMM T:                                   15.323    15.323   0.2% |
  Subspace diag:                          1383.019     0.039   0.0% |
   calc_h_matrix:                         1052.511   217.297   2.2% ||
    Apply H:                               835.214   819.709   8.2% |--|
     HMM T:                                 15.505    15.505   0.2% |
   diagonalize:                             33.646    33.646   0.3% |
   rotate_psi:                             296.824   296.824   3.0% ||
  calc. matrices:                         3028.705  1348.613  13.6% |----|
   Apply H:                               1680.092  1649.701  16.6% |------|
    HMM T:                                  30.391    30.391   0.3% |
  diagonalize:                             853.234   853.234   8.6% |--|
  rotate_psi:                              623.326   623.326   6.3% |--|
 Density:                                  804.245     0.009   0.0% |
  Atomic density matrices:                   1.578     1.578   0.0% |
  Mix:                                     330.640   330.640   3.3% ||
  Multipole moments:                         0.147     0.147   0.0% |
  Pseudo density:                          471.870   471.862   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              415.859     2.185   0.0% |
  Atomic:                                   37.956    14.882   0.1% |
   XC Correction:                           23.074    23.074   0.2% |
  Calculate atomic Hamiltonians:           263.703   263.703   2.7% ||
  Communicate:                               0.059     0.059   0.0% |
  Poisson:                                   1.212     1.212   0.0% |
  XC 3D grid:                              110.743   110.743   1.1% |
 Orthonormalize:                            24.759     0.003   0.0% |
  calc_s_matrix:                             4.241     4.241   0.0% |
  inverse-cholesky:                          0.561     0.561   0.0% |
  projections:                              14.015    14.015   0.1% |
  rotate_psi_s:                              5.938     5.938   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      42.541    42.541   0.4% |
-------------------------------------------------------------------
Total:                                              9936.381 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 15:12:37 2023
