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

User:   lacmarco@node054.cluster
Date:   Wed Mar 22 22:02:28 2023
Arch:   x86_64
Pid:    68075
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: 226.77 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Au        
                   Au             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Au     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PAu    Pd       Pd                
          Au                                      
                          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 Au     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 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     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 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 22:05:49  -176.857356
iter:   2 22:06:59  -165.821336  -1.29  -1.21
iter:   3 22:08:09  -168.886885  -1.52  -1.27
iter:   4 22:09:20  -174.262230  -1.13  -1.26
iter:   5 22:10:31  -157.294958  -0.66  -1.29
iter:   6 22:11:41  -146.208012  -1.58  -1.65
iter:   7 22:12:51  -139.677195  -1.75  -1.78
iter:   8 22:14:02  -138.759757  -2.34  -1.82
iter:   9 22:15:12  -138.824663  -2.28  -1.91
iter:  10 22:16:23  -137.374514  -2.42  -1.97
iter:  11 22:17:34  -137.116164  -2.73  -2.11
iter:  12 22:18:44  -136.991140  -2.95  -2.18
iter:  13 22:19:53  -136.850971c -3.14  -2.25
iter:  14 22:21:04  -136.839929c -3.01  -2.32
iter:  15 22:22:14  -136.767173c -3.47  -2.32
iter:  16 22:23:24  -136.828120c -3.79  -2.40
iter:  17 22:24:34  -136.728004c -3.75  -2.40
iter:  18 22:25:44  -136.727597c -3.72  -2.51
iter:  19 22:26:54  -136.724545c -3.91  -2.57
iter:  20 22:28:05  -136.713683c -3.92  -2.66
iter:  21 22:29:15  -136.715343c -4.13  -2.81
iter:  22 22:30:25  -136.703948c -4.51  -2.91
iter:  23 22:31:35  -136.735367c -4.35  -3.10
iter:  24 22:32:51  -136.700596c -4.55  -2.93
iter:  25 22:34:28  -136.698454c -5.03  -3.25
iter:  26 22:35:41  -136.697100c -5.46  -3.45
iter:  27 22:36:51  -136.697272c -5.79  -3.61
iter:  28 22:38:01  -136.696220c -5.50  -3.69
iter:  29 22:39:11  -136.696804c -6.03  -3.89
iter:  30 22:40:35  -136.696224c -6.56  -3.95
iter:  31 22:41:39  -136.696242c -6.63  -4.04c
iter:  32 22:43:02  -136.696249c -6.55  -4.20c
iter:  33 22:44:27  -136.696412c -7.11  -4.33c
iter:  34 22:45:36  -136.696313c -7.50c -4.36c

Converged after 34 iterations.

Dipole moment: (-156.551147, 0.638603, -0.053896) |e|*Ang

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

Kinetic:       -221.990586
Potential:      +24.878665
External:        +0.000000
XC:             +64.920931
Entropy (-ST):   -2.551301
Local:           -3.229672
--------------------------
Free energy:   -137.971963
Extrapolated:  -136.696313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.36008    1.50785
  0   355     -0.34785    1.46105
  0   356     -0.32847    1.38146
  0   357     -0.30703    1.28634

  1   354     -0.30145    1.26052
  1   355     -0.29190    1.21547
  1   356     -0.27521    1.13466
  1   357     -0.25597    1.03926


Fermi level: -0.24812

No gap

Forces in eV/Ang:
  0 Pd    0.23070   -0.05380    0.22834
  1 Pd   -0.00092   -0.02331    0.41428
  2 Pd    0.04259    0.27224   -0.11300
  3 Au   -0.18247   -0.13915   -0.66560
  4 Pd    0.09493    0.16779   -0.23571
  5 Au    0.23460    0.09555   -0.79823
  6 Pd   -0.36456    0.15091    0.00599
  7 Pd    0.23747    0.20094   -0.17475
  8 Au   -0.02857    0.21714    0.38577
  9 Pd   -0.16145   -0.26434    0.20633
 10 Pd    0.10681    0.12672    0.06439
 11 Pd   -0.28468   -0.14416    0.35495
 12 Pd    0.28726    0.12269   -0.35554
 13 Au   -0.00837    0.29376   -0.37222
 14 Pd   -0.07421   -0.01425    0.09784
 15 Pd   -0.33958   -0.10798   -0.11032
 16 Pd   -0.35893    0.00998    0.07412
 17 Au    0.13743   -0.31710   -0.25524
 18 Au    0.32412   -0.01690    0.88597
 19 Pd    0.45197   -0.02310    0.21062
 20 Pd    0.15969   -0.07519   -0.11473
 21 Pd   -0.07986   -0.12050   -0.14416
 22 Pd   -0.19194    0.13192   -0.39383
 23 Pd   -0.20068   -0.07656   -0.10981
 24 Pd    0.01293    0.08134    0.40317
 25 Pd   -0.00457   -0.18561    0.32994
 26 Pd   -0.08224   -0.04676    0.10743
 27 Pd    0.07449   -0.05941    0.06033
 28 Pd   -0.26438   -0.24777   -0.27853
 29 Pd   -0.02718    0.03854   -0.21533
 30 Au   -0.05993   -0.23615   -0.27324
 31 Pd   -0.20662    0.10579   -0.11917
 32 Pd    0.39141   -0.08955   -0.19554
 33 Pd    0.13968   -0.08141   -0.08980
 34 Pd    0.01972   -0.00310    0.09182
 35 Pd    0.16209   -0.01168   -0.18276
 36 Pd   -0.43428   -0.22838   -0.15420
 37 Pd   -0.10020    0.10247   -0.01940
 38 Au    0.21854   -0.02980   -0.40177
 39 Pd    0.39639    0.07790   -0.10238
 40 Pd    0.46904    0.16201   -0.06985
 41 Pd   -0.12726   -0.01906    0.03264
 42 Pd   -0.17924   -0.12293    0.20191
 43 Au   -0.43504    0.01821    0.92673
 44 Au   -0.49976   -0.05356    0.74373
 45 Pd    0.27996    0.16799    0.18556
 46 Au    0.25709    0.14891    0.32958
 47 Pd   -0.03360    0.09900   -0.42947

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303956   -0.005380   10.022834    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075980    2.196314   10.041428    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592365    4.058073   10.808087    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.774674    1.818289   10.752826    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290379    3.681188   11.615202    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.509160    1.475318   11.558950    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937209    3.313058   12.458759    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.202226    1.119417   12.440685    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.687657    2.953240   13.316123    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.879183    0.706448   13.298180    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393974    2.577758   14.103372    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.559639    0.352025   14.132428    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.104798    2.210914   14.880765    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280049    0.029376   14.879098    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785500    1.830780   15.745490    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.554149    4.020051   15.724674    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.449807    1.466762   16.562505    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.294629    3.632698   16.529569    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.210891    1.097633   17.463076    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.018862    3.295658   17.395541    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911296    0.725363   18.182393    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682528    2.919477   18.179451    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568913    0.379632   18.973870    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363225    2.557430   19.002272    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872551    4.405425   10.040317    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665987    6.577374   10.032994    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170255    8.423463   10.830129    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390742    6.223554   10.825420    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.844820    8.036922   11.610920    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.073354    5.866907   11.617240    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.558045    7.671643   12.430835    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748189    5.507191   12.446243    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.320027    7.319862   13.257992    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499668    5.122031   13.268567    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975637    6.962066   14.106115    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.194688    4.762563   14.078657    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.623016    6.573097   14.900900    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861238    4.407537   14.914380    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.405147    6.226514   15.695529    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.218118    8.435929   15.725469    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.122976    5.879254   16.548108    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.858532    8.059792   16.558356    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.750927    5.484320   17.394671    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.520533    7.697079   17.467153    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.435723    5.124816   18.268239    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.308882    7.345616   18.212422    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.204188    4.778622   19.046211    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970305    6.972276   18.970306    ( 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 22:47:37  -148.732263  -1.14
iter:   2 22:48:51  -181.989378  -1.20  -1.74
iter:   3 22:50:05  -142.120377  -1.78  -1.44
iter:   4 22:51:19  -138.176397  -2.06  -1.94
iter:   5 22:52:33  -137.565324  -2.79  -2.21
iter:   6 22:53:47  -137.540600  -2.74  -2.38
iter:   7 22:55:01  -137.460205c -3.27  -2.39
iter:   8 22:56:15  -137.240339c -3.33  -2.43
iter:   9 22:57:30  -137.223071c -3.87  -2.74
iter:  10 22:58:44  -137.213590c -4.26  -2.81
iter:  11 22:59:56  -137.204645c -4.58  -2.91
iter:  12 23:01:10  -137.204439c -4.45  -2.98
iter:  13 23:02:24  -137.206185c -4.42  -3.08
iter:  14 23:03:37  -137.202766c -4.95  -3.07
iter:  15 23:04:51  -137.200725c -4.98  -3.19
iter:  16 23:06:04  -137.200077c -5.19  -3.26
iter:  17 23:07:17  -137.198607c -5.30  -3.38
iter:  18 23:08:30  -137.198946c -5.52  -3.52
iter:  19 23:09:42  -137.198298c -5.82  -3.58
iter:  20 23:10:55  -137.198990c -5.83  -3.63
iter:  21 23:12:07  -137.197909c -5.86  -3.64
iter:  22 23:13:19  -137.198332c -5.87  -3.77
iter:  23 23:14:31  -137.197828c -6.13  -3.87
iter:  24 23:16:02  -137.197958c -6.67  -4.04c
iter:  25 23:17:16  -137.197754c -6.74  -4.04c
iter:  26 23:18:29  -137.197903c -7.01  -4.07c
iter:  27 23:19:41  -137.197682c -6.94  -4.13c
iter:  28 23:20:53  -137.197851c -7.02  -4.15c
iter:  29 23:22:06  -137.197744c -7.21  -4.27c
iter:  30 23:23:18  -137.197821c -7.26  -4.42c
iter:  31 23:24:30  -137.197725c -7.48c -4.54c

Converged after 31 iterations.

Dipole moment: (-159.032581, -1.637674, -0.059353) |e|*Ang

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

Kinetic:       -237.331507
Potential:      +38.033805
External:        +0.000000
XC:             +66.568225
Entropy (-ST):   -2.560367
Local:           -3.188065
--------------------------
Free energy:   -138.477908
Extrapolated:  -137.197725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.36978    1.50093
  0   355     -0.35737    1.45303
  0   356     -0.33874    1.37597
  0   357     -0.31018    1.24729

  1   354     -0.30784    1.23629
  1   355     -0.30343    1.21538
  1   356     -0.28713    1.13646
  1   357     -0.27076    1.05536


Fermi level: -0.25967

No gap

Forces in eV/Ang:
  0 Pd    0.21176   -0.10053    0.06027
  1 Pd   -0.03677    0.01494    0.16339
  2 Pd   -0.02169    0.00555    0.02920
  3 Au    0.08410   -0.03893   -0.09911
  4 Pd   -0.02382    0.10931   -0.18400
  5 Au   -0.13116    0.10263   -0.27591
  6 Pd    0.06691    0.03720   -0.02879
  7 Pd   -0.02285    0.03540   -0.03400
  8 Au   -0.07075   -0.17812   -0.28587
  9 Pd    0.10746    0.04877   -0.10821
 10 Pd   -0.04142   -0.01780   -0.18638
 11 Pd   -0.05388   -0.00203   -0.11479
 12 Pd    0.12958   -0.01204    0.03954
 13 Au    0.01197   -0.01555    0.16507
 14 Pd   -0.10297    0.01003    0.01384
 15 Pd    0.00788    0.14076    0.19120
 16 Pd    0.06136   -0.06911   -0.04257
 17 Au    0.09395    0.03722    0.15984
 18 Au    0.05954   -0.07975    0.29928
 19 Pd    0.08982    0.01113    0.13318
 20 Pd    0.09833   -0.00379   -0.00530
 21 Pd   -0.04231   -0.01451    0.00025
 22 Pd   -0.21777    0.15366   -0.06505
 23 Pd   -0.11735    0.04345   -0.11196
 24 Pd   -0.01183    0.03116    0.24776
 25 Pd   -0.00856   -0.10255    0.07745
 26 Pd   -0.01041   -0.05078    0.00108
 27 Pd    0.09941   -0.04814   -0.03500
 28 Pd   -0.13232    0.03899   -0.12837
 29 Pd   -0.03559    0.03144   -0.19770
 30 Au   -0.05638    0.09193    0.08941
 31 Pd   -0.13939   -0.03861    0.03734
 32 Pd    0.08654   -0.01961   -0.09379
 33 Pd    0.05258   -0.02682   -0.06319
 34 Pd   -0.00047   -0.04380   -0.07609
 35 Pd    0.09875    0.03484   -0.07607
 36 Pd    0.01420   -0.00253    0.08150
 37 Pd   -0.11972    0.01807   -0.00505
 38 Au   -0.12114    0.08603    0.19791
 39 Pd   -0.07194    0.05563    0.03205
 40 Pd    0.00864   -0.10157   -0.01141
 41 Pd    0.05967   -0.04477   -0.04077
 42 Pd   -0.00353   -0.07270    0.15892
 43 Au    0.12367   -0.09202    0.23468
 44 Au   -0.01209    0.02690    0.20827
 45 Pd   -0.00790   -0.09375   -0.04126
 46 Au    0.00845    0.02134   -0.05724
 47 Pd    0.04386    0.08117   -0.17622

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.332105   -0.017752   10.033743    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071790    2.197594   10.067356    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590661    4.063552   10.809390    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.780971    1.811391   10.729720    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.289366    3.696586   11.590115    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.498448    1.488672   11.513410    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938313    3.319969   12.455597    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.203861    1.127014   12.433713    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.679116    2.936886   13.290540    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888507    0.707277   13.289570    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391175    2.577994   14.083360    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.548452    0.349227   14.125717    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.124625    2.211732   14.878923    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281259    0.032843   14.891209    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772488    1.831665   15.748804    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.548995    4.034108   15.744415    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.450380    1.459094   16.558993    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.307742    3.631276   16.543170    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.223423    1.088278   17.512831    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.037109    3.296509   17.414412    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925303    0.723593   18.179748    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676302    2.915684   18.176912    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.540771    0.399427   18.959471    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.346328    2.560999   18.987606    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871438    4.410411   10.075625    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664935    6.562427   10.047663    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167608    8.416865   10.832165    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.403354    6.217030   10.822521    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.825089    8.036936   11.591386    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068829    5.871163   11.590961    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.550577    7.677873   12.436120    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.728685    5.504692   12.448360    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.336822    7.316041   13.243862    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508124    5.117536   13.259794    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975935    6.957037   14.099112    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.208785    4.766310   14.066766    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.616894    6.568742   14.907406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.845862    4.411414   14.913461    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.395287    6.235750   15.710843    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.217011    8.443632   15.727284    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.132311    5.870609   16.545569    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.863040    8.054370   16.554309    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.747334    5.473878   17.416308    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.526825    7.686956   17.510300    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.425450    5.126915   18.305129    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.312971    7.337965   18.211043    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.209726    4.783696   19.045583    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974685    6.983255   18.942651    ( 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 23:26:16  -141.804473  -1.79
iter:   2 23:27:27  -162.179046  -1.48  -1.94
iter:   3 23:28:39  -139.685851  -2.00  -1.60
iter:   4 23:29:51  -137.609453  -2.54  -2.15
iter:   5 23:31:02  -137.437402  -3.19  -2.52
iter:   6 23:32:13  -137.418865c -3.67  -2.63
iter:   7 23:33:25  -137.333275c -3.92  -2.69
iter:   8 23:34:35  -137.326436c -4.38  -2.98
iter:   9 23:35:47  -137.321441c -4.30  -3.07
iter:  10 23:36:58  -137.321028c -4.83  -3.24
iter:  11 23:38:11  -137.319801c -5.16  -3.32
iter:  12 23:39:23  -137.319942c -5.12  -3.40
iter:  13 23:40:37  -137.319012c -5.37  -3.55
iter:  14 23:41:48  -137.319274c -5.86  -3.69
iter:  15 23:43:00  -137.319155c -5.82  -3.77
iter:  16 23:44:12  -137.318910c -5.85  -3.66
iter:  17 23:45:24  -137.318613c -6.13  -3.99
iter:  18 23:46:35  -137.318828c -6.42  -4.09c
iter:  19 23:47:47  -137.318530c -6.79  -4.10c
iter:  20 23:48:59  -137.318534c -6.77  -4.27c
iter:  21 23:50:10  -137.318388c -6.89  -4.36c
iter:  22 23:51:22  -137.318516c -7.31  -4.30c
iter:  23 23:52:34  -137.318459c -7.60c -4.47c

Converged after 23 iterations.

Dipole moment: (-159.008278, -1.420361, -0.060849) |e|*Ang

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

Kinetic:       -239.378563
Potential:      +39.584988
External:        +0.000000
XC:             +66.990918
Entropy (-ST):   -2.555418
Local:           -3.238094
--------------------------
Free energy:   -138.596168
Extrapolated:  -137.318459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.37460    1.49103
  0   355     -0.36303    1.44592
  0   356     -0.34670    1.37819
  0   357     -0.31421    1.23123

  1   354     -0.31594    1.23937
  1   355     -0.30809    1.20207
  1   356     -0.29031    1.11545
  1   357     -0.27808    1.05478


Fermi level: -0.26711

No gap

Forces in eV/Ang:
  0 Pd    0.10537   -0.09882    0.02859
  1 Pd    0.00499    0.01932    0.01802
  2 Pd   -0.01977    0.00415    0.00178
  3 Au    0.00552   -0.02158   -0.10565
  4 Pd   -0.01593    0.02998   -0.11046
  5 Au    0.00357   -0.02319   -0.17366
  6 Pd    0.04035   -0.03045    0.02201
  7 Pd   -0.10323   -0.01017    0.10941
  8 Au    0.00145   -0.02236   -0.03990
  9 Pd    0.03534    0.03914   -0.10194
 10 Pd   -0.01766   -0.00084   -0.06741
 11 Pd    0.04316    0.01281   -0.12954
 12 Pd   -0.06635   -0.02533    0.08832
 13 Au    0.01924   -0.00008    0.12686
 14 Pd    0.04931    0.05020   -0.06596
 15 Pd    0.03980    0.01335    0.00050
 16 Pd    0.10948   -0.02779   -0.11007
 17 Au    0.03817   -0.00196   -0.01530
 18 Au   -0.00627    0.00815    0.13339
 19 Pd   -0.05417   -0.01768    0.09638
 20 Pd   -0.01455   -0.00057    0.01081
 21 Pd    0.00636    0.03711    0.02785
 22 Pd   -0.09024    0.08671    0.01438
 23 Pd   -0.08274    0.03474   -0.04869
 24 Pd   -0.01648   -0.01446    0.05553
 25 Pd    0.01907   -0.02613    0.04909
 26 Pd    0.02881    0.00612   -0.06013
 27 Pd   -0.00569   -0.00048   -0.04922
 28 Pd   -0.00416    0.02777   -0.08468
 29 Pd   -0.02528    0.01170   -0.15060
 30 Au   -0.04055    0.09059    0.09363
 31 Pd    0.00775    0.02496    0.14047
 32 Pd   -0.06619    0.00763    0.05383
 33 Pd   -0.01704    0.01459    0.04661
 34 Pd   -0.01682    0.01668   -0.06091
 35 Pd   -0.07781    0.01359    0.01793
 36 Pd    0.06396    0.02614    0.06844
 37 Pd    0.06664   -0.04500    0.00303
 38 Au   -0.03577   -0.00826    0.07953
 39 Pd   -0.08454   -0.02024    0.00206
 40 Pd   -0.09271   -0.06436   -0.05376
 41 Pd    0.09613   -0.03828   -0.11545
 42 Pd    0.04160   -0.01204    0.10675
 43 Au    0.04062   -0.00216    0.13655
 44 Au    0.04688   -0.00023    0.14170
 45 Pd    0.00581   -0.10087   -0.01934
 46 Au   -0.00246    0.00016   -0.04725
 47 Pd    0.03172    0.03989   -0.04495

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.360758   -0.037620   10.044296    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070855    2.200725   10.083962    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587468    4.068766   10.809154    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.782637    1.804253   10.699126    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287478    3.708576   11.561882    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.496836    1.491407   11.462781    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941402    3.319586   12.457628    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.191494    1.130327   12.445437    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.675694    2.929083   13.278025    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895932    0.710978   13.273061    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388433    2.579098   14.066136    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.547809    0.348708   14.107243    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.125307    2.209440   14.887964    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.284484    0.036833   14.911271    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773910    1.839250   15.741316    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.549753    4.040658   15.751308    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.463450    1.452075   16.542124    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.319758    3.627587   16.544018    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.230362    1.085623   17.560005    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.040427    3.294045   17.437897    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.930138    0.722137   18.179260    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674057    2.918547   18.178702    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.514689    0.421154   18.952359    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.325713    2.566820   18.973680    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868696    4.410990   10.101344    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667274    6.551021   10.063619    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170050    8.414734   10.825114    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.408175    6.213847   10.814696    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.814309    8.038795   11.568747    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.063089    5.874907   11.556551    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.541141    7.691508   12.449496    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.720259    5.508313   12.468732    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.337261    7.314847   13.244418    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.510220    5.117170   13.262357    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973763    6.957467   14.088232    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.204400    4.769681   14.063057    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.619964    6.568809   14.918636    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.848658    4.407264   14.913369    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.388098    6.237925   15.724965    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.207724    8.444408   15.727388    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.126605    5.859202   16.536055    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.877782    8.046440   16.536068    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.750409    5.466881   17.442330    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.531375    7.682799   17.555690    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.423787    5.127233   18.347161    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.317948    7.321648   18.209323    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.213857    4.787060   19.041355    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.980769    6.994333   18.921276    ( 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 23:54:28  -138.654935  -2.03
iter:   2 23:55:42  -143.297452  -2.06  -2.18
iter:   3 23:56:57  -138.456706  -2.43  -1.93
iter:   4 23:58:11  -137.446506  -3.19  -2.30
iter:   5 23:59:25  -137.415212  -3.64  -2.86
iter:   6 00:00:39  -137.396483c -4.19  -2.89
iter:   7 00:01:52  -137.390283c -4.38  -3.10
iter:   8 00:03:06  -137.388920c -4.56  -3.23
iter:   9 00:04:18  -137.390185c -4.99  -3.34
iter:  10 00:05:32  -137.388996c -5.22  -3.32
iter:  11 00:06:45  -137.386745c -5.27  -3.45
iter:  12 00:07:59  -137.386783c -5.45  -3.71
iter:  13 00:09:12  -137.386759c -5.94  -3.82
iter:  14 00:10:27  -137.386594c -6.00  -3.91
iter:  15 00:12:28  -137.386967c -6.15  -4.00
iter:  16 00:13:58  -137.386510c -6.55  -3.97
iter:  17 00:15:10  -137.386640c -6.65  -4.06c
iter:  18 00:16:21  -137.386563c -6.75  -4.13c
iter:  19 00:17:33  -137.386509c -6.93  -4.22c
iter:  20 00:18:45  -137.386496c -6.95  -4.30c
iter:  21 00:19:56  -137.386538c -7.33  -4.43c
iter:  22 00:21:07  -137.386413c -7.32  -4.51c
iter:  23 00:22:19  -137.386535c -7.39  -4.36c
iter:  24 00:23:30  -137.386484c -7.44c -4.61c

Converged after 24 iterations.

Dipole moment: (-158.377283, -0.612620, -0.061729) |e|*Ang

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

Kinetic:       -243.006268
Potential:      +42.510285
External:        +0.000000
XC:             +67.603702
Entropy (-ST):   -2.542388
Local:           -3.223009
--------------------------
Free energy:   -138.657677
Extrapolated:  -137.386484

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38382    1.48146
  0   355     -0.37227    1.43587
  0   356     -0.36055    1.38722
  0   357     -0.32546    1.22892

  1   354     -0.32727    1.23747
  1   355     -0.31579    1.18262
  1   356     -0.29681    1.08959
  1   357     -0.28694    1.04044


Fermi level: -0.27885

No gap

Forces in eV/Ang:
  0 Pd    0.00479   -0.05652   -0.00637
  1 Pd    0.00889   -0.01520   -0.04496
  2 Pd   -0.02216   -0.02662    0.00897
  3 Au    0.00749    0.01427   -0.07626
  4 Pd   -0.01154   -0.03513   -0.00248
  5 Au    0.04340   -0.03417   -0.08034
  6 Pd   -0.03375   -0.04341    0.07571
  7 Pd   -0.05602   -0.01151    0.08043
  8 Au    0.07166    0.02606   -0.02015
  9 Pd   -0.05436    0.01831   -0.02964
 10 Pd   -0.01981    0.00269   -0.02742
 11 Pd    0.05897    0.03324   -0.08482
 12 Pd   -0.05851   -0.01937    0.05619
 13 Au   -0.00087   -0.01979    0.09364
 14 Pd    0.06339   -0.02374   -0.02852
 15 Pd    0.08025   -0.03222   -0.01323
 16 Pd    0.03798    0.00420   -0.04413
 17 Au   -0.05775   -0.02477   -0.04709
 18 Au   -0.04592    0.00558    0.03472
 19 Pd   -0.06171   -0.02375    0.01763
 20 Pd   -0.06010   -0.00733   -0.04761
 21 Pd    0.01682    0.05035   -0.00846
 22 Pd    0.03227    0.01113    0.00934
 23 Pd   -0.02476    0.00083    0.00502
 24 Pd    0.02384   -0.03022   -0.06157
 25 Pd    0.01981    0.03154    0.03368
 26 Pd    0.02517    0.04115   -0.03777
 27 Pd   -0.07572    0.02805   -0.00161
 28 Pd    0.07397   -0.00045   -0.04878
 29 Pd   -0.01008   -0.00389   -0.01090
 30 Au    0.00600    0.01689    0.03128
 31 Pd    0.06488    0.04777    0.08330
 32 Pd   -0.09452    0.02603    0.04130
 33 Pd   -0.04728    0.04376    0.04014
 34 Pd   -0.03090    0.02056   -0.02652
 35 Pd   -0.05811   -0.01427   -0.02107
 36 Pd    0.05845    0.02958    0.07412
 37 Pd    0.04764   -0.01622    0.06597
 38 Au   -0.03830   -0.05449    0.03768
 39 Pd    0.02129   -0.00553   -0.00370
 40 Pd   -0.00010    0.00140   -0.05813
 41 Pd    0.02596    0.01102   -0.07663
 42 Pd    0.03886    0.02015    0.01312
 43 Au   -0.01682    0.04605    0.06741
 44 Au    0.03896    0.01503    0.04671
 45 Pd   -0.00354   -0.02340    0.01494
 46 Au   -0.00160   -0.02625    0.00202
 47 Pd    0.01572    0.00316    0.01056

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.372713   -0.051607   10.047729    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071048    2.199607   10.086391    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583543    4.067375   10.810534    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.785160    1.803342   10.678225    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285366    3.709344   11.550899    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.500239    1.489975   11.432905    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937768    3.315064   12.467492    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.181799    1.130938   12.457229    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.682862    2.927827   13.267923    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892035    0.714324   13.264061    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384710    2.579735   14.055123    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.553366    0.352470   14.090883    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.121449    2.206553   14.896941    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.285272    0.035712   14.930151    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780150    1.837858   15.736597    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559560    4.040407   15.754718    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.471313    1.449716   16.532084    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.317100    3.623250   16.540509    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.228108    1.084040   17.583910    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.036406    3.290542   17.448720    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925835    0.720523   18.172344    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674638    2.925099   18.177470    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.508186    0.430919   18.949374    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.314918    2.568820   18.968657    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871072    4.408051   10.105250    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670190    6.549984   10.074205    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173394    8.418494   10.819021    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401532    6.215665   10.812300    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.818120    8.039117   11.553844    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059695    5.875980   11.542934    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.538548    7.697768   12.457427    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.723403    5.514935   12.484432    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.328012    7.317323   13.247334    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505994    5.122041   13.266554    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969270    6.959332   14.081121    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.198447    4.769203   14.057236    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.627180    6.571912   14.932031    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852651    4.404981   14.921918    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.379666    6.232900   15.735789    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.208409    8.445294   15.727257    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.127179    5.855376   16.525876    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885155    8.045216   16.521331    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.755517    5.466111   17.453609    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.531266    7.686123   17.582310    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.426642    5.129685   18.369145    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.319304    7.313694   18.210690    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.215566    4.785250   19.040634    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.984950    6.999148   18.912963    ( 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 00:25:39  -137.674783  -2.48
iter:   2 00:26:55  -138.083302  -2.86  -2.53
iter:   3 00:28:09  -137.949690  -3.12  -2.36
iter:   4 00:29:24  -137.422705  -3.75  -2.40
iter:   5 00:30:38  -137.419501  -4.47  -3.16
iter:   6 00:32:05  -137.416252c -4.70  -3.22
iter:   7 00:33:50  -137.415027c -4.76  -3.35
iter:   8 00:35:02  -137.414503c -5.21  -3.51
iter:   9 00:36:15  -137.414626c -5.49  -3.61
iter:  10 00:37:28  -137.415580c -5.56  -3.59
iter:  11 00:38:40  -137.414094c -5.73  -3.65
iter:  12 00:39:52  -137.414148c -6.10  -3.92
iter:  13 00:41:03  -137.413971c -6.36  -4.01c
iter:  14 00:42:15  -137.413863c -6.22  -4.11c
iter:  15 00:43:26  -137.413891c -6.60  -4.28c
iter:  16 00:44:38  -137.413730c -6.96  -4.31c
iter:  17 00:45:50  -137.413834c -7.19  -4.28c
iter:  18 00:47:01  -137.413802c -7.20  -4.40c
iter:  19 00:48:13  -137.413775c -7.21  -4.52c
iter:  20 00:49:25  -137.413794c -7.85c -4.62c

Converged after 20 iterations.

Dipole moment: (-157.638425, 0.205789, -0.060161) |e|*Ang

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

Kinetic:       -244.829320
Potential:      +43.938197
External:        +0.000000
XC:             +67.950875
Entropy (-ST):   -2.534105
Local:           -3.206492
--------------------------
Free energy:   -138.680846
Extrapolated:  -137.413794

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38883    1.47825
  0   355     -0.37747    1.43325
  0   356     -0.36806    1.39428
  0   357     -0.33201    1.23226

  1   354     -0.33200    1.23221
  1   355     -0.32001    1.17477
  1   356     -0.30061    1.07944
  1   357     -0.29066    1.02982


Fermi level: -0.28469

No gap

Forces in eV/Ang:
  0 Pd   -0.02344   -0.00629   -0.01426
  1 Pd    0.00083   -0.02114   -0.01227
  2 Pd   -0.00599   -0.01371    0.00670
  3 Au    0.00498    0.01113   -0.02251
  4 Pd   -0.00951   -0.01961    0.02165
  5 Au    0.04092   -0.03259   -0.04895
  6 Pd    0.00233   -0.00372    0.02047
  7 Pd   -0.01441   -0.01813    0.01071
  8 Au    0.00763    0.03242    0.00799
  9 Pd   -0.02666    0.00633   -0.01258
 10 Pd    0.00437   -0.00581   -0.00046
 11 Pd    0.01761    0.01429   -0.04320
 12 Pd   -0.02809   -0.00330    0.04448
 13 Au    0.00521   -0.02453    0.03852
 14 Pd    0.04692   -0.00583   -0.03166
 15 Pd    0.01698   -0.05148   -0.02923
 16 Pd   -0.02957    0.01064    0.00959
 17 Au   -0.02779   -0.00752   -0.02257
 18 Au   -0.04337    0.00452   -0.00013
 19 Pd   -0.03635   -0.00807   -0.02215
 20 Pd   -0.01543   -0.00574   -0.04794
 21 Pd   -0.00629    0.01499   -0.03525
 22 Pd    0.02460   -0.00147   -0.01503
 23 Pd    0.00628   -0.00894    0.02308
 24 Pd    0.01450   -0.00860   -0.01256
 25 Pd    0.00064    0.02360    0.01440
 26 Pd    0.02050    0.01691    0.01333
 27 Pd   -0.03267   -0.00117    0.03935
 28 Pd    0.03703   -0.00163   -0.01534
 29 Pd    0.00525   -0.00401    0.04140
 30 Au    0.02518    0.00636    0.02297
 31 Pd    0.01448   -0.00315    0.01545
 32 Pd   -0.05135    0.01728    0.01801
 33 Pd   -0.02862    0.03158    0.01469
 34 Pd   -0.00523    0.02168   -0.03345
 35 Pd   -0.03327   -0.00413   -0.00658
 36 Pd    0.00677    0.02074    0.03404
 37 Pd    0.04788   -0.01984    0.03177
 38 Au    0.03053   -0.02089    0.02213
 39 Pd    0.01365   -0.02852   -0.00515
 40 Pd   -0.00151    0.01477   -0.00342
 41 Pd   -0.00385    0.02933   -0.01136
 42 Pd    0.01316    0.02057   -0.01845
 43 Au   -0.02124    0.02739    0.04315
 44 Au    0.01903    0.03139    0.01096
 45 Pd    0.00600    0.00670    0.00752
 46 Au    0.01074   -0.02597   -0.01387
 47 Pd    0.00157   -0.01261   -0.00825

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.374769   -0.057083   10.047334    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070895    2.196670   10.087033    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581556    4.065372   10.811993    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.787125    1.804133   10.668673    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283311    3.708060   11.549029    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.505588    1.485983   11.415606    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938000    3.313794   12.472350    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176953    1.128908   12.461555    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.684818    2.930381   13.264133    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888619    0.716499   13.258825    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384068    2.578956   14.050558    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.556654    0.355266   14.079629    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.117630    2.205258   14.905820    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.286394    0.032051   14.941742    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787347    1.837142   15.730936    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564207    4.034525   15.753113    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.469979    1.449877   16.530200    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.313829    3.621446   16.537873    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.222252    1.083630   17.593094    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.031189    3.288642   17.449915    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923652    0.719300   18.164137    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673499    2.928644   18.172406    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.507530    0.434855   18.945935    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.311756    2.568592   18.969389    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873399    4.406454   10.107180    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670948    6.551843   10.079683    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177014    8.421206   10.819242    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396467    6.215419   10.816655    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.822722    8.039375   11.546632    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059192    5.876036   11.542876    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.540687    7.701310   12.463620    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.724758    5.515779   12.491144    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.319441    7.320087   13.249844    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501544    5.127293   13.269169    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967469    6.962449   14.073887    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.193037    4.768926   14.054378    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.630008    6.575501   14.940776    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859435    4.401663   14.928155    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.380846    6.229636   15.743350    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.209455    8.441945   15.726773    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.126822    5.855339   16.522721    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887306    8.048371   16.515478    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.758595    5.467999   17.455717    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.529478    7.689798   17.597544    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.429849    5.134807   18.378596    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.320529    7.311488   18.211619    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.217616    4.781514   19.037882    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.986662    6.999483   18.907897    ( 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 00:51:07  -137.485510  -2.95
iter:   2 00:52:16  -137.726322  -3.45  -2.84
iter:   3 00:53:28  -137.499147c -3.69  -2.52
iter:   4 00:54:39  -137.426539c -4.49  -2.78
iter:   5 00:55:51  -137.425011c -5.05  -3.40
iter:   6 00:57:01  -137.424421c -5.08  -3.48
iter:   7 00:58:12  -137.423902c -5.33  -3.59
iter:   8 00:59:24  -137.423838c -5.74  -3.73
iter:   9 01:00:35  -137.423712c -5.91  -3.86
iter:  10 01:01:45  -137.424255c -6.00  -3.82
iter:  11 01:02:56  -137.423675c -6.32  -3.92
iter:  12 01:04:07  -137.423704c -6.61  -4.15c
iter:  13 01:05:18  -137.423647c -6.77  -4.25c
iter:  14 01:06:29  -137.423597c -6.89  -4.33c
iter:  15 01:07:39  -137.423508c -7.01  -4.53c
iter:  16 01:08:51  -137.423693c -7.33  -4.57c
iter:  17 01:10:02  -137.423547c -7.58c -4.45c

Converged after 17 iterations.

Dipole moment: (-157.161310, 0.790637, -0.058822) |e|*Ang

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

Kinetic:       -245.269444
Potential:      +44.286630
External:        +0.000000
XC:             +68.037563
Entropy (-ST):   -2.530500
Local:           -3.213046
--------------------------
Free energy:   -138.688797
Extrapolated:  -137.423547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39126    1.47757
  0   355     -0.38018    1.43366
  0   356     -0.37104    1.39586
  0   357     -0.33572    1.23751

  1   354     -0.33385    1.22864
  1   355     -0.32216    1.17258
  1   356     -0.30222    1.07447
  1   357     -0.29207    1.02387


Fermi level: -0.28730

No gap

Forces in eV/Ang:
  0 Pd   -0.00941   -0.00983   -0.02195
  1 Pd    0.00089   -0.01596    0.00246
  2 Pd    0.00567   -0.00875   -0.00702
  3 Au    0.01160    0.00070   -0.00454
  4 Pd   -0.00248   -0.01574    0.01868
  5 Au    0.00757   -0.00728   -0.02438
  6 Pd   -0.01184   -0.00561    0.01033
  7 Pd    0.00585   -0.00096    0.00437
  8 Au    0.00537   -0.00174   -0.01074
  9 Pd   -0.01219    0.00829    0.00319
 10 Pd    0.00391   -0.02129   -0.00616
 11 Pd    0.00796    0.00975   -0.02155
 12 Pd    0.00226   -0.01072    0.01180
 13 Au   -0.00837   -0.00150    0.02055
 14 Pd   -0.00354   -0.01737   -0.03083
 15 Pd    0.01256   -0.00504   -0.01208
 16 Pd   -0.01773    0.00068    0.00532
 17 Au   -0.02411   -0.00382    0.00288
 18 Au   -0.01624   -0.00412   -0.00974
 19 Pd   -0.00338   -0.01008   -0.03139
 20 Pd   -0.00467    0.00090   -0.03528
 21 Pd   -0.00439    0.01574   -0.02345
 22 Pd   -0.00680    0.00560    0.00357
 23 Pd   -0.00642    0.00694    0.02331
 24 Pd    0.00411    0.00235   -0.00475
 25 Pd    0.00110    0.01373    0.00794
 26 Pd    0.00491   -0.00245    0.01385
 27 Pd   -0.00637   -0.00340    0.03120
 28 Pd    0.02440    0.00464   -0.01292
 29 Pd   -0.00004   -0.00118    0.03966
 30 Au    0.00243   -0.00566    0.00423
 31 Pd    0.00556    0.01235    0.00332
 32 Pd   -0.00859    0.00814    0.01527
 33 Pd   -0.01624    0.01199    0.02367
 34 Pd    0.00408    0.00442   -0.00745
 35 Pd    0.00469    0.00175    0.00188
 36 Pd   -0.00504    0.00880    0.01886
 37 Pd   -0.00032    0.00909    0.01346
 38 Au    0.00985   -0.01255    0.00814
 39 Pd    0.01429   -0.00509   -0.01519
 40 Pd    0.02474    0.00824   -0.01554
 41 Pd   -0.00699    0.01438   -0.01371
 42 Pd    0.01141    0.01188   -0.01996
 43 Au   -0.00985    0.00351    0.02073
 44 Au   -0.00215    0.00440   -0.00244
 45 Pd    0.00727    0.01925    0.02148
 46 Au    0.00814   -0.01438   -0.00784
 47 Pd    0.00222   -0.00448   -0.00422

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    37.144    37.143   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    128.548   128.548   1.1% |
Hamiltonian:                                21.487     0.115   0.0% |
 Atomic:                                     4.933     3.660   0.0% |
  XC Correction:                             1.272     1.272   0.0% |
 Calculate atomic Hamiltonians:             11.404    11.404   0.1% |
 Communicate:                                0.016     0.016   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 4.957     4.957   0.0% |
LCAO initialization:                       116.119     0.377   0.0% |
 LCAO eigensolver:                           6.834     0.003   0.0% |
  Calculate projections:                     0.051     0.051   0.0% |
  DenseAtomicCorrection:                     0.049     0.049   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.683     0.683   0.0% |
  Potential matrix:                          5.997     5.997   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                             107.535   107.535   1.0% |
 Set positions (LCAO WFS):                   1.372     0.291   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.760     0.760   0.0% |
  ST tci:                                    0.258     0.258   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.531     0.531   0.0% |
Redistribute:                                0.045     0.045   0.0% |
SCF-cycle:                               10926.536   446.390   4.0% |-|
 Davidson:                                9091.864  1684.007  14.9% |-----|
  Apply H:                                 957.908   939.195   8.3% |--|
   HMM T:                                   18.713    18.713   0.2% |
  Subspace diag:                          1570.558     0.048   0.0% |
   calc_h_matrix:                         1181.002   236.071   2.1% ||
    Apply H:                               944.931   925.785   8.2% |--|
     HMM T:                                 19.145    19.145   0.2% |
   diagonalize:                             29.029    29.029   0.3% |
   rotate_psi:                             360.479   360.479   3.2% ||
  calc. matrices:                         3359.753  1469.232  13.0% |----|
   Apply H:                               1890.521  1853.515  16.4% |------|
    HMM T:                                  37.006    37.006   0.3% |
  diagonalize:                             859.146   859.146   7.6% |--|
  rotate_psi:                              660.492   660.492   5.9% |-|
 Density:                                  907.414     0.009   0.0% |
  Atomic density matrices:                   2.210     2.210   0.0% |
  Mix:                                     339.843   339.843   3.0% ||
  Multipole moments:                         0.136     0.136   0.0% |
  Pseudo density:                          565.216   565.208   5.0% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              452.265     2.733   0.0% |
  Atomic:                                   59.909    29.221   0.3% |
   XC Correction:                           30.688    30.688   0.3% |
  Calculate atomic Hamiltonians:           269.234   269.234   2.4% ||
  Communicate:                               0.230     0.230   0.0% |
  Poisson:                                   1.307     1.307   0.0% |
  XC 3D grid:                              118.853   118.853   1.1% |
 Orthonormalize:                            28.602     0.003   0.0% |
  calc_s_matrix:                             4.617     4.617   0.0% |
  inverse-cholesky:                          0.376     0.376   0.0% |
  projections:                              16.140    16.140   0.1% |
  rotate_psi_s:                              7.466     7.466   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      45.290    45.290   0.4% |
-------------------------------------------------------------------
Total:                                             11275.701 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 01:10:24 2023
