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

User:   lacmarco@node050.cluster
Date:   Thu Mar 23 06:11:56 2023
Arch:   x86_64
Pid:    95909
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: 222.55 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Au             Pd        
                   Au             Pd              
             Pd     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                APd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                AAu    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 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 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 Au     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 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 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 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 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:15:44  -178.274902
iter:   2 06:17:02  -167.402109  -1.27  -1.20
iter:   3 06:18:19  -168.323455  -1.57  -1.26
iter:   4 06:19:36  -175.448354  -1.16  -1.26
iter:   5 06:20:53  -155.784926  -0.72  -1.28
iter:   6 06:22:10  -147.935195  -1.44  -1.61
iter:   7 06:23:27  -140.864886  -1.80  -1.77
iter:   8 06:24:44  -138.981094  -2.15  -1.82
iter:   9 06:26:00  -138.889992  -2.24  -1.92
iter:  10 06:27:20  -138.137419  -2.55  -1.99
iter:  11 06:28:42  -137.763006  -2.76  -2.09
iter:  12 06:30:03  -137.620340  -2.96  -2.18
iter:  13 06:31:24  -137.518119c -2.99  -2.26
iter:  14 06:32:42  -137.436852c -3.19  -2.31
iter:  15 06:34:02  -137.430147c -3.65  -2.40
iter:  16 06:35:22  -137.402182c -3.48  -2.46
iter:  17 06:36:43  -137.360438c -3.62  -2.52
iter:  18 06:38:08  -137.368035c -4.09  -2.71
iter:  19 06:39:33  -137.342237c -4.20  -2.72
iter:  20 06:40:54  -137.342956c -4.18  -2.93
iter:  21 06:42:16  -137.343051c -4.47  -3.05
iter:  22 06:43:46  -137.336346c -5.09  -3.13
iter:  23 06:45:08  -137.335899c -5.06  -3.29
iter:  24 06:46:30  -137.334048c -5.08  -3.40
iter:  25 06:47:51  -137.333994c -5.50  -3.57
iter:  26 06:49:14  -137.333326c -5.89  -3.65
iter:  27 06:50:35  -137.333277c -5.84  -3.78
iter:  28 06:51:57  -137.332856c -5.98  -3.84
iter:  29 06:53:19  -137.332947c -6.64  -3.93
iter:  30 06:54:42  -137.332777c -6.52  -4.03c
iter:  31 06:56:02  -137.332851c -6.67  -4.13c
iter:  32 06:57:25  -137.332797c -6.73  -4.27c
iter:  33 06:58:45  -137.332842c -7.35  -4.30c
iter:  34 07:00:06  -137.332860c -7.43c -4.48c

Converged after 34 iterations.

Dipole moment: (-158.863516, -1.787773, -0.062392) |e|*Ang

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

Kinetic:       -229.241640
Potential:      +30.354539
External:        +0.000000
XC:             +66.021581
Entropy (-ST):   -2.511159
Local:           -3.211761
--------------------------
Free energy:   -138.588440
Extrapolated:  -137.332860

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.37868    1.54143
  0   355     -0.36169    1.47864
  0   356     -0.34326    1.40454
  0   357     -0.28343    1.12919

  1   354     -0.31095    1.26132
  1   355     -0.28744    1.14884
  1   356     -0.26361    1.03080
  1   357     -0.25385    0.98202


Fermi level: -0.25745

No gap

Forces in eV/Ang:
  0 Pd    0.03289   -0.12692    0.33525
  1 Pd    0.06828    0.07939    0.40375
  2 Au    0.01330    0.09376   -0.42179
  3 Pd   -0.11528    0.09926   -0.11929
  4 Pd    0.22652    0.13569   -0.18054
  5 Au    0.05161   -0.15661   -0.58376
  6 Pd   -0.13415    0.23209   -0.07550
  7 Pd   -0.19798    0.13152    0.04385
  8 Pd   -0.08214    0.02362    0.13641
  9 Au    0.10857    0.08754    0.24341
 10 Pd    0.12007   -0.08548    0.00259
 11 Pd    0.12211   -0.13167    0.28134
 12 Pd   -0.00149    0.00365   -0.12493
 13 Pd   -0.02698   -0.02546   -0.08839
 14 Pd   -0.04912    0.04753   -0.03870
 15 Au   -0.34651   -0.03850   -0.32028
 16 Pd    0.02685   -0.35578    0.08731
 17 Au    0.23180   -0.59894   -0.21853
 18 Pd   -0.10503   -0.08940    0.15286
 19 Pd    0.27458   -0.15270    0.28560
 20 Au    0.03367    0.23691    0.37932
 21 Pd   -0.02298   -0.09919    0.04842
 22 Pd    0.04361    0.06583   -0.44740
 23 Pd   -0.11163   -0.18368   -0.18067
 24 Pd   -0.06609   -0.06033    0.44946
 25 Pd    0.05085    0.01910    0.43643
 26 Au    0.00916   -0.16165   -0.55807
 27 Pd   -0.02182    0.04970    0.09161
 28 Pd    0.11614   -0.20504   -0.28836
 29 Pd    0.01575   -0.12735   -0.20457
 30 Pd   -0.04183   -0.06583    0.01889
 31 Pd   -0.19989    0.16539    0.03508
 32 Pd   -0.13604   -0.26018    0.16365
 33 Pd    0.16655    0.13195    0.02797
 34 Pd    0.12385   -0.08457   -0.01196
 35 Pd   -0.00125    0.02317   -0.23570
 36 Pd   -0.05058    0.17072   -0.17412
 37 Pd   -0.03910   -0.04878   -0.24845
 38 Pd   -0.18551    0.38358   -0.49397
 39 Pd   -0.17736    0.11707   -0.27976
 40 Au    0.55961    0.07420   -0.30853
 41 Pd    0.33523   -0.02206   -0.03782
 42 Pd    0.00908    0.07698    0.29304
 43 Pd   -0.16259    0.15302    0.15753
 44 Au   -0.54378    0.18717    0.69800
 45 Au   -0.32990    0.44904    0.51341
 46 Au    0.23239   -0.19953    0.55005
 47 Pd    0.18052    0.03827   -0.16295

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284175   -0.012692   10.033525    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082900    2.206584   10.040375    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.589437    4.040225   10.777208    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781393    1.842130   10.807458    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.303538    3.677977   11.620719    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.490861    1.450102   11.580397    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960251    3.321177   12.450610    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158681    1.112474   12.462545    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682300    2.933889   13.291188    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906185    0.741636   13.301887    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395299    2.556538   14.097193    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600318    0.353274   14.125067    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075923    2.199010   14.903827    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278188   -0.002546   14.907480    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788009    1.836958   15.731836    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.553456    4.027000   15.703678    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488384    1.430185   16.563824    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.304066    3.604514   16.533240    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167976    1.090383   17.389766    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001123    3.282698   17.403039    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.898695    0.756573   18.231798    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688216    2.921608   18.198708    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592468    0.373024   18.968512    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372130    2.546718   18.995186    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864649    4.391257   10.044946    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671529    6.597845   10.043643    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.179395    8.411974   10.763579    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381111    6.234465   10.828548    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.882872    8.041195   11.609938    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077647    5.850318   11.618316    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559855    7.688675   12.460049    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748862    5.513152   12.461668    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.267282    7.302799   13.293912    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502354    5.143366   13.280343    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.986050    6.953919   14.095738    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178354    4.766048   14.073363    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661387    6.613007   14.898908    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867348    4.392412   14.891474    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.364742    6.267852   15.686309    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160743    8.439846   15.707731    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.132033    5.870474   16.524240    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904781    8.059493   16.551311    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769760    5.504311   17.403784    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.547778    7.710560   17.390232    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.431321    5.148889   18.263666    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.247896    7.373721   18.245207    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.201718    4.743778   19.068258    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.991717    6.966203   18.996958    ( 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 07:02:03  -150.523592  -1.30
iter:   2 07:03:24  -203.781060  -0.98  -1.70
iter:   3 07:04:44  -145.214119  -1.65  -1.35
iter:   4 07:06:06  -138.807307  -2.08  -1.88
iter:   5 07:07:27  -138.037340  -2.59  -2.24
iter:   6 07:08:48  -137.994111  -2.90  -2.41
iter:   7 07:10:08  -137.797754c -3.38  -2.43
iter:   8 07:11:30  -137.739878c -3.74  -2.63
iter:   9 07:12:56  -137.720607c -3.74  -2.77
iter:  10 07:14:22  -137.714985c -4.32  -2.92
iter:  11 07:15:46  -137.711999c -4.68  -3.00
iter:  12 07:17:14  -137.711406c -4.51  -3.08
iter:  13 07:18:37  -137.716650c -4.78  -3.15
iter:  14 07:19:57  -137.714602c -4.82  -3.17
iter:  15 07:21:20  -137.709458c -5.27  -3.22
iter:  16 07:22:44  -137.708821c -5.39  -3.49
iter:  17 07:24:08  -137.708882c -5.41  -3.61
iter:  18 07:25:33  -137.708477c -5.87  -3.67
iter:  19 07:26:56  -137.708756c -6.02  -3.77
iter:  20 07:28:20  -137.708478c -6.17  -3.75
iter:  21 07:29:42  -137.708239c -6.08  -3.75
iter:  22 07:31:06  -137.708063c -6.32  -3.96
iter:  23 07:32:29  -137.708044c -6.67  -4.08c
iter:  24 07:33:51  -137.707972c -6.75  -4.14c
iter:  25 07:35:14  -137.708084c -7.10  -4.18c
iter:  26 07:36:38  -137.707962c -6.96  -4.18c
iter:  27 07:38:00  -137.708015c -7.22  -4.14c
iter:  28 07:39:24  -137.708030c -7.45c -4.35c

Converged after 28 iterations.

Dipole moment: (-151.099568, -0.706249, -0.067367) |e|*Ang

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

Kinetic:       -244.785748
Potential:      +43.739427
External:        +0.000000
XC:             +67.781068
Entropy (-ST):   -2.508000
Local:           -3.188777
--------------------------
Free energy:   -138.962030
Extrapolated:  -137.708030

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39073    1.53221
  0   355     -0.37401    1.46965
  0   356     -0.35619    1.39737
  0   357     -0.29373    1.10780

  1   354     -0.32453    1.25637
  1   355     -0.29979    1.13763
  1   356     -0.27744    1.02677
  1   357     -0.26601    0.96964


Fermi level: -0.27208

No gap

Forces in eV/Ang:
  0 Pd    0.06572   -0.11395    0.16615
  1 Pd    0.02129    0.02080    0.24765
  2 Au    0.07140   -0.02894   -0.09162
  3 Pd   -0.03443   -0.01699    0.04445
  4 Pd   -0.03477    0.08013   -0.15174
  5 Au   -0.14452    0.06762   -0.25287
  6 Pd   -0.02751    0.01948    0.06204
  7 Pd    0.03228   -0.03303    0.03081
  8 Pd    0.08448   -0.01989   -0.24096
  9 Au    0.01307   -0.09209   -0.24565
 10 Pd   -0.07983   -0.06355   -0.15713
 11 Pd    0.06271    0.03712   -0.07065
 12 Pd    0.06825    0.00657   -0.08545
 13 Pd   -0.02029    0.06744   -0.04505
 14 Pd   -0.04545   -0.05651    0.13068
 15 Au    0.10291    0.09398    0.14992
 16 Pd   -0.01001   -0.01842   -0.07761
 17 Au   -0.03904    0.21847    0.13334
 18 Pd    0.03873   -0.10777    0.10525
 19 Pd    0.08482    0.01584    0.15780
 20 Au   -0.02989   -0.02598    0.13709
 21 Pd    0.06647    0.01253   -0.02626
 22 Pd    0.02198    0.02027   -0.18073
 23 Pd   -0.07325   -0.02206   -0.15383
 24 Pd   -0.04407    0.00086    0.23945
 25 Pd    0.03100    0.01119    0.23418
 26 Au    0.09440   -0.07272   -0.11152
 27 Pd    0.03179   -0.00433    0.06354
 28 Pd   -0.08507    0.01772   -0.12830
 29 Pd   -0.05796    0.07276   -0.16791
 30 Pd   -0.02891    0.02234    0.08784
 31 Pd    0.00867    0.00203    0.05486
 32 Pd    0.09494    0.06190   -0.18372
 33 Pd   -0.03145   -0.09492   -0.14667
 34 Pd    0.01550    0.06923   -0.15361
 35 Pd   -0.01217    0.00386   -0.04457
 36 Pd   -0.02933   -0.00899   -0.03108
 37 Pd   -0.06020   -0.05040   -0.10339
 38 Pd   -0.02029   -0.04907    0.21728
 39 Pd   -0.02788    0.01024    0.12418
 40 Au   -0.17353   -0.03636    0.11216
 41 Pd   -0.01409    0.04390   -0.03404
 42 Pd    0.09216   -0.02555    0.15031
 43 Pd    0.01685   -0.04958    0.10737
 44 Au    0.02871    0.04900    0.16856
 45 Au   -0.04582   -0.07406    0.16769
 46 Au    0.00135   -0.00350   -0.04871
 47 Pd    0.01457    0.04702   -0.16587

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291875   -0.027456   10.058088    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086559    2.210415   10.075047    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.597349    4.039022   10.758875    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775377    1.842317   10.809805    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.304394    3.689299   11.600827    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.476432    1.454176   11.541528    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954594    3.327953   12.455725    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158135    1.111597   12.466730    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689684    2.932237   13.268149    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.909778    0.733546   13.280509    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389179    2.548007   14.080424    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609500    0.354587   14.123190    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083199    2.199788   14.892154    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275471    0.004159   14.900871    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782150    1.831868   15.745043    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.557469    4.036283   15.713255    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487855    1.421022   16.557280    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.304572    3.615797   16.543097    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169999    1.077039   17.404123    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015753    3.281307   17.425704    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.896175    0.758580   18.254141    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694868    2.920944   18.196876    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595702    0.376524   18.940121    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362032    2.540644   18.975066    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858595    4.390131   10.079664    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675876    6.599429   10.077533    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.189685    8.400922   10.740362    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384072    6.235006   10.837202    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.876112    8.038947   11.590374    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071760    5.855534   11.596206    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.555914    7.689735   12.469834    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745751    5.516712   12.468250    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274697    7.304167   13.277551    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502353    5.135871   13.265207    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.990213    6.959621   14.079051    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177025    4.766930   14.063828    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657224    6.615495   14.892061    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860113    4.386031   14.875384    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.358820    6.270352   15.699587    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.154173    8.443308   15.715370    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.124765    5.868081   16.530011    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.910047    8.063746   16.546903    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779810    5.503131   17.425797    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.546296    7.708345   17.404910    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.423405    5.157918   18.295819    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.236323    7.374868   18.273536    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.206559    4.739370   19.074160    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.996925    6.972010   18.975907    ( 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 07:41:27  -142.037641  -1.93
iter:   2 07:42:52  -167.527960  -1.40  -1.93
iter:   3 07:44:17  -140.991920  -2.00  -1.56
iter:   4 07:45:42  -138.239853  -2.53  -2.12
iter:   5 07:47:12  -137.907941  -3.19  -2.51
iter:   6 07:48:42  -137.900465c -3.59  -2.72
iter:   7 07:50:07  -137.832317c -4.04  -2.76
iter:   8 07:51:37  -137.824449c -4.37  -3.02
iter:   9 07:53:06  -137.821521c -4.39  -3.12
iter:  10 07:54:37  -137.820731c -4.95  -3.25
iter:  11 07:56:06  -137.820308c -5.45  -3.34
iter:  12 07:57:37  -137.822454c -5.15  -3.40
iter:  13 07:59:09  -137.819119c -5.36  -3.33
iter:  14 08:00:41  -137.818947c -5.56  -3.67
iter:  15 08:02:12  -137.818848c -6.00  -3.70
iter:  16 08:03:45  -137.818577c -5.84  -3.80
iter:  17 08:05:15  -137.818455c -6.28  -4.02c
iter:  18 08:06:44  -137.818416c -6.39  -4.14c
iter:  19 08:08:11  -137.818483c -6.43  -4.18c
iter:  20 08:09:37  -137.818321c -6.88  -4.18c
iter:  21 08:11:02  -137.818364c -7.02  -4.25c
iter:  22 08:12:44  -137.818359c -7.20  -4.44c
iter:  23 08:14:16  -137.818351c -7.23  -4.56c
iter:  24 08:15:51  -137.818360c -7.57c -4.76c

Converged after 24 iterations.

Dipole moment: (-150.706118, -0.507077, -0.068261) |e|*Ang

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

Kinetic:       -245.734679
Potential:      +44.359178
External:        +0.000000
XC:             +68.018500
Entropy (-ST):   -2.491795
Local:           -3.215462
--------------------------
Free energy:   -139.064257
Extrapolated:  -137.818360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39709    1.52769
  0   355     -0.38202    1.47117
  0   356     -0.36232    1.39107
  0   357     -0.30300    1.11594

  1   354     -0.33053    1.24878
  1   355     -0.30807    1.14088
  1   356     -0.28358    1.01938
  1   357     -0.27423    0.97264


Fermi level: -0.27971

No gap

Forces in eV/Ang:
  0 Pd    0.06536   -0.06879    0.07648
  1 Pd   -0.00080   -0.03229    0.10179
  2 Au    0.02813   -0.01733   -0.09284
  3 Pd   -0.01401   -0.02043   -0.02465
  4 Pd   -0.06694    0.00243   -0.08899
  5 Au   -0.03733    0.01490   -0.13832
  6 Pd   -0.00821   -0.02936    0.11140
  7 Pd    0.00078   -0.03514    0.00568
  8 Pd    0.04811   -0.01598   -0.05798
  9 Au    0.01571   -0.03333   -0.07156
 10 Pd   -0.05335    0.03965   -0.06452
 11 Pd   -0.04257    0.07718   -0.14853
 12 Pd   -0.00576    0.01637    0.04781
 13 Pd    0.04755    0.00767    0.02001
 14 Pd   -0.01405   -0.01777   -0.01833
 15 Au    0.05903    0.02117    0.02853
 16 Pd    0.05681    0.11210   -0.15585
 17 Au   -0.00391    0.09230    0.00515
 18 Pd    0.03252    0.01595    0.01821
 19 Pd   -0.01352    0.04573    0.05553
 20 Au   -0.05316   -0.05367    0.08784
 21 Pd    0.04525    0.03367   -0.00436
 22 Pd    0.00138   -0.00044   -0.02022
 23 Pd   -0.02068    0.01914   -0.07030
 24 Pd    0.00711    0.01470    0.08243
 25 Pd    0.02900   -0.01205    0.08975
 26 Au    0.06411   -0.00889   -0.10611
 27 Pd    0.01896   -0.01677   -0.01574
 28 Pd   -0.04817    0.05333   -0.07782
 29 Pd   -0.02757    0.05492   -0.09712
 30 Pd   -0.02240    0.07033    0.09756
 31 Pd    0.04282   -0.03761    0.05690
 32 Pd    0.05200    0.06071   -0.03600
 33 Pd   -0.03629   -0.06421   -0.00705
 34 Pd   -0.05522    0.04299   -0.01615
 35 Pd   -0.06569    0.02909    0.03538
 36 Pd   -0.00118   -0.06675    0.05635
 37 Pd    0.01488   -0.00936    0.06551
 38 Pd    0.01280   -0.04395    0.13591
 39 Pd    0.01541   -0.03342    0.07630
 40 Au   -0.08833   -0.01172    0.00909
 41 Pd   -0.11145   -0.04291   -0.09617
 42 Pd    0.00658   -0.02339    0.02672
 43 Pd    0.04449   -0.07166    0.03749
 44 Au    0.09838    0.00651    0.12772
 45 Au    0.03184   -0.10938    0.12334
 46 Au   -0.02291    0.01815   -0.05461
 47 Pd   -0.02629    0.02629   -0.08308

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305122   -0.044923   10.082818    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088588    2.207787   10.108150    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.604691    4.037069   10.732797    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769642    1.840453   10.805383    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.297161    3.695404   11.577744    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.466127    1.456014   11.499075    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949651    3.328710   12.473813    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155629    1.107478   12.469647    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698745    2.929471   13.252610    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.914825    0.726576   13.264786    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380229    2.550008   14.064485    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607731    0.365343   14.103067    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084906    2.202636   14.893800    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281497    0.007438   14.900497    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777275    1.827885   15.746485    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.563759    4.042408   15.717160    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496754    1.430649   16.531971    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.306997    3.626728   16.544748    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.174451    1.073609   17.413963    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.022293    3.285984   17.445913    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.887486    0.753935   18.280366    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703952    2.924679   18.196140    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.597612    0.378523   18.921315    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.353846    2.539158   18.954783    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856706    4.391253   10.110360    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682533    6.598374   10.108901    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.203379    8.393597   10.708811    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387791    6.233224   10.839007    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867682    8.043847   11.567809    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065587    5.864311   11.570778    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550531    7.700152   12.488624    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748783    5.514223   12.479817    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283708    7.310825   13.268135    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498802    5.124899   13.259027    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.984713    6.967260   14.070422    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166404    4.772017   14.062966    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654926    6.608193   14.896153    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859330    4.381696   14.876658    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.356390    6.269183   15.719247    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.152013    8.440835   15.726443    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.115405    5.866325   16.529697    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898870    8.058386   16.530027    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784545    5.500046   17.441421    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.550627    7.698379   17.417895    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.429055    5.164462   18.335629    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.233027    7.363928   18.309031    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.207617    4.738136   19.074612    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.996958    6.978619   18.953535    ( 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 08:17:54  -139.647454  -2.04
iter:   2 08:19:19  -152.628523  -1.78  -2.11
iter:   3 08:20:44  -139.138428  -2.27  -1.72
iter:   4 08:22:08  -137.999762  -2.92  -2.28
iter:   5 08:23:29  -137.915959  -3.51  -2.75
iter:   6 08:24:49  -137.904059c -3.95  -2.90
iter:   7 08:26:11  -137.890031c -4.44  -3.00
iter:   8 08:27:32  -137.885409c -4.33  -3.10
iter:   9 08:28:56  -137.885317c -4.97  -3.26
iter:  10 08:30:20  -137.884014c -5.14  -3.33
iter:  11 08:31:44  -137.883744c -5.16  -3.47
iter:  12 08:33:04  -137.882783c -5.45  -3.60
iter:  13 08:34:25  -137.882819c -5.83  -3.70
iter:  14 08:35:45  -137.882515c -6.05  -3.84
iter:  15 08:37:08  -137.882408c -5.99  -3.83
iter:  16 08:38:35  -137.882339c -6.27  -4.06c
iter:  17 08:40:01  -137.882254c -6.51  -4.12c
iter:  18 08:41:27  -137.882299c -6.80  -4.16c
iter:  19 08:42:53  -137.882241c -6.90  -4.18c
iter:  20 08:44:20  -137.882294c -7.32  -4.27c
iter:  21 08:45:43  -137.882250c -6.99  -4.32c
iter:  22 08:47:06  -137.882287c -7.16  -4.36c
iter:  23 08:48:30  -137.882273c -7.34  -4.58c
iter:  24 08:49:55  -137.882276c -7.57c -4.65c

Converged after 24 iterations.

Dipole moment: (-151.624728, -0.092823, -0.064713) |e|*Ang

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

Kinetic:       -248.062263
Potential:      +46.226290
External:        +0.000000
XC:             +68.398959
Entropy (-ST):   -2.473277
Local:           -3.208623
--------------------------
Free energy:   -139.118914
Extrapolated:  -137.882276

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40640    1.52440
  0   355     -0.39150    1.46833
  0   356     -0.37112    1.38510
  0   357     -0.31772    1.13811

  1   354     -0.33881    1.23969
  1   355     -0.31991    1.14886
  1   356     -0.29109    1.00586
  1   357     -0.28539    0.97735


Fermi level: -0.28992

No gap

Forces in eV/Ang:
  0 Pd    0.03931   -0.02912   -0.00805
  1 Pd   -0.00723   -0.03545   -0.01616
  2 Au   -0.01327   -0.01553   -0.05560
  3 Pd    0.00664    0.01533   -0.05268
  4 Pd   -0.02355   -0.02709    0.00140
  5 Au    0.04209   -0.00862   -0.05051
  6 Pd   -0.02262   -0.00466    0.09273
  7 Pd   -0.00525   -0.00224    0.03522
  8 Pd   -0.01977    0.00816   -0.00173
  9 Au   -0.06102    0.03337    0.02874
 10 Pd    0.03289    0.03588   -0.04878
 11 Pd   -0.02456    0.00564   -0.07325
 12 Pd   -0.03092   -0.01483    0.06863
 13 Pd    0.01673   -0.02777    0.05157
 14 Pd    0.00344    0.00104   -0.01243
 15 Au    0.00752   -0.01330    0.01924
 16 Pd    0.00528   -0.00287   -0.08587
 17 Au    0.00825    0.00443   -0.04068
 18 Pd    0.01342    0.00932   -0.01435
 19 Pd   -0.01700    0.00236   -0.00082
 20 Au   -0.01434    0.02141   -0.00777
 21 Pd   -0.01172   -0.00372   -0.02523
 22 Pd   -0.00622   -0.00308   -0.04936
 23 Pd    0.01875    0.00680   -0.01025
 24 Pd    0.02739    0.00233   -0.00929
 25 Pd    0.01923   -0.01323    0.00110
 26 Au    0.02045    0.01365   -0.07013
 27 Pd    0.00410   -0.01444   -0.00852
 28 Pd    0.01277    0.00523   -0.02379
 29 Pd    0.00839   -0.01155    0.02092
 30 Pd   -0.00663    0.01568    0.07028
 31 Pd    0.01281   -0.01404    0.05378
 32 Pd   -0.02717    0.01550    0.02458
 33 Pd   -0.01562    0.04671    0.01430
 34 Pd   -0.02432   -0.03609   -0.00002
 35 Pd   -0.03274    0.03061   -0.01002
 36 Pd    0.00317    0.01394    0.06147
 37 Pd    0.01660    0.02363    0.10586
 38 Pd    0.00415    0.00338    0.03271
 39 Pd    0.00851   -0.01158    0.03359
 40 Au   -0.00806   -0.01850   -0.03780
 41 Pd   -0.00062    0.03195   -0.06612
 42 Pd    0.01005   -0.01037   -0.02616
 43 Pd   -0.00151    0.00858   -0.02425
 44 Au    0.02118   -0.03181    0.05441
 45 Au    0.02581   -0.00688    0.05314
 46 Au   -0.00334   -0.00043   -0.00996
 47 Pd   -0.00492   -0.00300    0.00233

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313460   -0.053740   10.089669    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088567    2.203445   10.116900    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605442    4.034622   10.718621    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768600    1.842084   10.798337    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.293095    3.694709   11.571029    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.467543    1.455821   11.479728    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945134    3.329249   12.489303    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154435    1.106368   12.475168    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698897    2.929776   13.246407    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.908592    0.728392   13.262614    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381922    2.553623   14.053201    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605671    0.368101   14.090143    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082371    2.201389   14.901001    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284253    0.005488   14.905936    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776013    1.826598   15.747061    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.566335    4.043134   15.721583    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498897    1.430626   16.515876    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.308550    3.630738   16.541327    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177186    1.072263   17.415950    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.023423    3.286881   17.452604    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.883817    0.756116   18.287203    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705018    2.924760   18.192598    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.597632    0.378992   18.907753    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.353310    2.538864   18.947067    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858933    4.391573   10.119560    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686729    6.596763   10.119399    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.209800    8.392432   10.691148    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389374    6.231188   10.839501    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866857    8.045015   11.558067    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064722    5.865129   11.565778    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548194    7.704079   12.502102    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750451    5.512556   12.489513    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282924    7.314097   13.267251    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496244    5.127774   13.257582    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.981315    6.964882   14.066530    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160261    4.776867   14.060175    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654322    6.609036   14.903569    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860234    4.382982   14.887811    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.355621    6.269799   15.728618    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.151745    8.439459   15.733643    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.111785    5.863369   16.525700    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.897628    8.062054   16.518168    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788066    5.498049   17.444047    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.550966    7.697412   17.419238    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.431506    5.162931   18.354056    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.233997    7.361367   18.325980    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.208100    4.737217   19.074345    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.997110    6.980230   18.946899    ( 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 08:52:03  -137.970725  -2.76
iter:   2 08:53:32  -138.710758  -3.17  -2.81
iter:   3 08:54:59  -137.910298  -3.54  -2.31
iter:   4 08:56:26  -137.902488  -4.34  -3.14
iter:   5 08:58:15  -137.900492c -4.81  -3.31
iter:   6 08:59:44  -137.899379c -4.92  -3.39
iter:   7 09:01:12  -137.898846c -5.17  -3.52
iter:   8 09:02:40  -137.898686c -5.40  -3.63
iter:   9 09:04:08  -137.899747c -5.57  -3.80
iter:  10 09:05:35  -137.898590c -5.78  -3.57
iter:  11 09:07:02  -137.898481c -6.10  -3.96
iter:  12 09:08:31  -137.898520c -6.39  -4.09c
iter:  13 09:09:57  -137.898429c -6.49  -4.15c
iter:  14 09:11:23  -137.898376c -6.66  -4.29c
iter:  15 09:12:52  -137.898333c -6.85  -4.44c
iter:  16 09:14:20  -137.898271c -7.24  -4.50c
iter:  17 09:15:48  -137.898309c -7.48c -4.49c

Converged after 17 iterations.

Dipole moment: (-151.014468, 0.594188, -0.061281) |e|*Ang

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

Kinetic:       -248.586700
Potential:      +46.587181
External:        +0.000000
XC:             +68.531806
Entropy (-ST):   -2.468004
Local:           -3.196595
--------------------------
Free energy:   -139.132311
Extrapolated:  -137.898309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41192    1.52722
  0   355     -0.39557    1.46567
  0   356     -0.37471    1.38013
  0   357     -0.32464    1.14878

  1   354     -0.34340    1.23895
  1   355     -0.32545    1.15270
  1   356     -0.29460    0.99967
  1   357     -0.29095    0.98143


Fermi level: -0.29467

No gap

Forces in eV/Ang:
  0 Pd    0.01019   -0.01365   -0.01964
  1 Pd   -0.00680   -0.00702   -0.02104
  2 Au   -0.00553   -0.00794   -0.01506
  3 Pd    0.00701    0.00558   -0.01714
  4 Pd    0.00379   -0.01963    0.01174
  5 Au    0.03512   -0.01809   -0.01962
  6 Pd   -0.01135    0.00823    0.01711
  7 Pd   -0.00349   -0.00674    0.00580
  8 Pd   -0.01572    0.00827    0.01530
  9 Au   -0.02977    0.00962    0.01878
 10 Pd    0.01328    0.02508   -0.01325
 11 Pd   -0.02935    0.00466   -0.04773
 12 Pd   -0.02226   -0.00333    0.05801
 13 Pd    0.00073   -0.01262    0.03078
 14 Pd    0.00441    0.01478   -0.02545
 15 Au    0.01184   -0.01856   -0.02148
 16 Pd    0.01100    0.00735   -0.03404
 17 Au   -0.01093   -0.03139   -0.02749
 18 Pd   -0.01308    0.01481   -0.00802
 19 Pd   -0.02375    0.00174   -0.01258
 20 Au    0.00417    0.01307   -0.02185
 21 Pd   -0.01043   -0.01423   -0.01840
 22 Pd   -0.00763   -0.00024   -0.03201
 23 Pd    0.02353   -0.01277   -0.00968
 24 Pd    0.00325   -0.00372   -0.00900
 25 Pd    0.01202   -0.00010   -0.00938
 26 Au    0.02063   -0.00080   -0.01439
 27 Pd    0.00550   -0.01136    0.00721
 28 Pd    0.01349    0.00177    0.00601
 29 Pd    0.01192   -0.01718    0.03706
 30 Pd    0.00223   -0.00338   -0.00199
 31 Pd    0.00192   -0.00454    0.01988
 32 Pd   -0.02356    0.00798    0.01886
 33 Pd   -0.01513    0.03767    0.02151
 34 Pd   -0.01295   -0.00860   -0.00287
 35 Pd   -0.01647    0.01451   -0.00729
 36 Pd    0.00236    0.01291    0.03724
 37 Pd    0.01511    0.00386    0.06647
 38 Pd    0.00103    0.00158    0.00831
 39 Pd    0.01343   -0.01480    0.01013
 40 Au    0.02560    0.01749   -0.00052
 41 Pd   -0.00720    0.00262   -0.02077
 42 Pd   -0.00891    0.01593   -0.02131
 43 Pd    0.00900    0.00491   -0.01071
 44 Au   -0.00517   -0.01360    0.01010
 45 Au    0.00782    0.01543    0.01473
 46 Au    0.00643   -0.00333   -0.00476
 47 Pd    0.00730   -0.00631   -0.00486

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317256   -0.058490   10.089752    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087769    2.201649   10.117854    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605427    4.032736   10.712704    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769080    1.843029   10.794773    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.292364    3.692430   11.569946    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.471563    1.453814   11.470775    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942384    3.330592   12.495631    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153965    1.104863   12.477382    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697477    2.930813   13.245266    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903242    0.729338   13.262736    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383412    2.557475   14.047652    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601533    0.369767   14.079923    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079245    2.200742   14.910058    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284864    0.003851   14.911076    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775993    1.827922   15.744604    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.569462    4.041458   15.720746    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500907    1.431736   16.506854    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.307019    3.629096   16.537824    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176298    1.073255   17.416078    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.020948    3.287530   17.453543    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.883302    0.758084   18.286767    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704380    2.922953   18.189067    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596738    0.379207   18.899037    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355894    2.536897   18.942796    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859533    4.391157   10.122190    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689576    6.596474   10.122222    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.214875    8.391513   10.684427    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390756    6.229104   10.841068    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867816    8.045757   11.555758    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065708    5.863569   11.568458    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547756    7.704734   12.505502    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751230    5.511506   12.494850    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280303    7.316507   13.268203    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493269    5.132784   13.259138    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.978802    6.963798   14.064097    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.156459    4.779992   14.058309    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654301    6.610816   14.910207    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.862101    4.383389   14.898784    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.355485    6.269659   15.733711    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.153394    8.437111   15.737691    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.113057    5.864885   16.525699    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896024    8.063454   16.512345    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788281    5.499611   17.442801    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.552519    7.697373   17.418905    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.431742    5.161082   18.360805    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.235025    7.362180   18.333067    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.209050    4.736580   19.073102    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.998213    6.980093   18.943411    ( 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 09:17:55  -138.080676  -3.16
iter:   2 09:19:22  -140.651681  -2.72  -2.60
iter:   3 09:20:50  -137.927831  -3.17  -2.05
iter:   4 09:22:15  -137.905471  -4.11  -3.09
iter:   5 09:23:22  -137.904802c -4.97  -3.50
iter:   6 09:24:41  -137.904276c -5.35  -3.55
iter:   7 09:25:58  -137.903772c -5.43  -3.66
iter:   8 09:27:15  -137.903681c -5.74  -3.86
iter:   9 09:28:32  -137.904219c -6.06  -3.98
iter:  10 09:29:47  -137.903607c -6.23  -3.86
iter:  11 09:31:04  -137.903671c -6.28  -4.12c
iter:  12 09:32:22  -137.903662c -6.73  -4.21c
iter:  13 09:33:40  -137.903606c -6.89  -4.30c
iter:  14 09:34:57  -137.903565c -7.11  -4.40c
iter:  15 09:36:13  -137.903576c -7.29  -4.61c
iter:  16 09:37:31  -137.903495c -7.29  -4.60c
iter:  17 09:38:50  -137.903539c -7.75c -4.59c

Converged after 17 iterations.

Dipole moment: (-150.635321, 1.015880, -0.060109) |e|*Ang

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

Kinetic:       -248.866813
Potential:      +46.820843
External:        +0.000000
XC:             +68.584430
Entropy (-ST):   -2.467356
Local:           -3.208321
--------------------------
Free energy:   -139.137217
Extrapolated:  -137.903539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41535    1.53127
  0   355     -0.39774    1.46513
  0   356     -0.37656    1.37820
  0   357     -0.32787    1.15331

  1   354     -0.34580    1.23939
  1   355     -0.32802    1.15400
  1   356     -0.29630    0.99665
  1   357     -0.29338    0.98205


Fermi level: -0.29697

No gap

Forces in eV/Ang:
  0 Pd    0.01847   -0.01401   -0.01707
  1 Pd    0.00164   -0.00553   -0.00831
  2 Au    0.00229   -0.00460    0.00919
  3 Pd    0.00635    0.00084    0.00276
  4 Pd   -0.00123   -0.00798    0.00830
  5 Au    0.01117   -0.00394   -0.00373
  6 Pd   -0.00060   -0.00104    0.01403
  7 Pd   -0.00024   -0.00343    0.00222
  8 Pd   -0.00858    0.00248   -0.00249
  9 Au   -0.01562    0.01059    0.00925
 10 Pd   -0.00318   -0.00009   -0.01853
 11 Pd   -0.00786    0.00720   -0.01856
 12 Pd   -0.00043   -0.00774    0.00962
 13 Pd   -0.00795   -0.00088   -0.00160
 14 Pd    0.00394    0.00097   -0.02032
 15 Au    0.00250   -0.00156   -0.01680
 16 Pd   -0.00980   -0.00991   -0.02204
 17 Au   -0.00526    0.00678   -0.00447
 18 Pd   -0.00250   -0.00749    0.00845
 19 Pd   -0.01441    0.00211    0.00144
 20 Au    0.00002    0.00104   -0.01988
 21 Pd    0.00076    0.00025   -0.01468
 22 Pd   -0.00191    0.00162   -0.02504
 23 Pd    0.00893   -0.01356   -0.00528
 24 Pd    0.00037   -0.00269    0.00193
 25 Pd    0.00602   -0.00712   -0.00385
 26 Au    0.00753   -0.00951    0.00522
 27 Pd    0.01169   -0.00921    0.00555
 28 Pd    0.00962   -0.00158    0.00603
 29 Pd    0.00623   -0.00385    0.02299
 30 Pd   -0.00020   -0.00121   -0.00494
 31 Pd   -0.00079   -0.00294    0.01031
 32 Pd   -0.01383    0.00701    0.01528
 33 Pd   -0.01305    0.01416    0.00785
 34 Pd   -0.00431   -0.00184    0.00416
 35 Pd   -0.00144    0.00916    0.01469
 36 Pd   -0.00219    0.01124    0.00626
 37 Pd   -0.00016    0.00276    0.01327
 38 Pd    0.01039   -0.00272    0.01038
 39 Pd    0.00330   -0.00415    0.00144
 40 Au   -0.00291    0.00516   -0.00040
 41 Pd    0.00226    0.01590   -0.01545
 42 Pd    0.01155    0.00578   -0.00379
 43 Pd    0.00660    0.00291    0.00776
 44 Au   -0.01160   -0.00474   -0.00845
 45 Au   -0.00194    0.01553    0.00332
 46 Au    0.00335   -0.00288   -0.00349
 47 Pd    0.00867    0.00423    0.00316

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.660    35.659   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    154.358   154.358   1.2% |
Hamiltonian:                                20.396     0.135   0.0% |
 Atomic:                                     2.023     0.505   0.0% |
  XC Correction:                             1.518     1.518   0.0% |
 Calculate atomic Hamiltonians:             12.508    12.508   0.1% |
 Communicate:                                0.090     0.090   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.075     0.075   0.0% |
 XC 3D grid:                                 5.561     5.561   0.0% |
LCAO initialization:                       137.473     0.403   0.0% |
 LCAO eigensolver:                           7.389     0.002   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.633     0.633   0.0% |
  Potential matrix:                          6.598     6.598   0.1% |
  Sum over cells:                            0.054     0.054   0.0% |
 LCAO to grid:                             128.129   128.129   1.0% |
 Set positions (LCAO WFS):                   1.551     0.326   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.866     0.866   0.0% |
  ST tci:                                    0.289     0.289   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.785     0.785   0.0% |
Redistribute:                                0.055     0.055   0.0% |
SCF-cycle:                               12040.197   292.852   2.4% ||
 Davidson:                               10259.162  1842.533  14.8% |-----|
  Apply H:                                1085.405  1062.557   8.5% |--|
   HMM T:                                   22.847    22.847   0.2% |
  Subspace diag:                          1742.979     0.064   0.0% |
   calc_h_matrix:                         1314.486   265.589   2.1% ||
    Apply H:                              1048.897  1024.996   8.2% |--|
     HMM T:                                 23.901    23.901   0.2% |
   diagonalize:                             34.614    34.614   0.3% |
   rotate_psi:                             393.816   393.816   3.2% ||
  calc. matrices:                         3747.732  1616.952  13.0% |----|
   Apply H:                               2130.780  2085.539  16.8% |------|
    HMM T:                                  45.241    45.241   0.4% |
  diagonalize:                            1129.770  1129.770   9.1% |---|
  rotate_psi:                              710.745   710.745   5.7% |-|
 Density:                                  958.693     0.012   0.0% |
  Atomic density matrices:                   5.407     5.407   0.0% |
  Mix:                                     376.942   376.942   3.0% ||
  Multipole moments:                         0.168     0.168   0.0% |
  Pseudo density:                          576.164   576.155   4.6% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              495.735     2.892   0.0% |
  Atomic:                                   70.266    36.317   0.3% |
   XC Correction:                           33.949    33.949   0.3% |
  Calculate atomic Hamiltonians:           293.863   293.863   2.4% ||
  Communicate:                               1.974     1.974   0.0% |
  Poisson:                                   1.423     1.423   0.0% |
  XC 3D grid:                              125.316   125.316   1.0% |
 Orthonormalize:                            33.755     0.004   0.0% |
  calc_s_matrix:                             5.229     5.229   0.0% |
  inverse-cholesky:                          0.535     0.535   0.0% |
  projections:                              19.541    19.541   0.2% |
  rotate_psi_s:                              8.446     8.446   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      49.141    49.141   0.4% |
-------------------------------------------------------------------
Total:                                             12438.066 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 09:39:15 2023
