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

User:   lacmarco@node061.cluster
Date:   Thu Mar 23 06:45:50 2023
Arch:   x86_64
Pid:    71098
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.66 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Au        
                   Pd             Pd              
             Pd     Pd      Au     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            APd                
          Au             Au             Pd        
                   Pd     Pd      Pd              
             Pd     Au      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Au             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 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 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 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 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     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 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:50:42  -177.628749
iter:   2 06:52:01  -167.749467  -1.31  -1.21
iter:   3 06:53:19  -182.455445  -1.43  -1.26
iter:   4 06:54:36  -159.596275  -1.42  -1.22
iter:   5 06:55:54  -148.843041  -0.65  -1.33
iter:   6 06:57:11  -143.520165  -1.64  -1.70
iter:   7 06:58:28  -140.451342  -2.18  -1.80
iter:   8 06:59:46  -140.199407  -1.92  -1.84
iter:   9 07:01:04  -138.748517  -2.53  -1.90
iter:  10 07:02:21  -137.945792  -2.39  -1.96
iter:  11 07:03:39  -137.799386  -2.63  -2.06
iter:  12 07:04:56  -137.556768  -3.15  -2.18
iter:  13 07:06:08  -137.681742c -3.37  -2.25
iter:  14 07:07:29  -137.376499c -3.13  -2.27
iter:  15 07:08:48  -137.311164  -3.20  -2.48
iter:  16 07:10:06  -137.241655c -3.65  -2.58
iter:  17 07:11:27  -137.221402c -3.92  -2.84
iter:  18 07:12:47  -137.209492c -4.03  -2.91
iter:  19 07:14:07  -137.211921c -4.25  -3.13
iter:  20 07:15:28  -137.211793c -4.89  -3.19
iter:  21 07:16:48  -137.210337c -5.12  -3.17
iter:  22 07:18:09  -137.208083c -5.25  -3.32
iter:  23 07:19:31  -137.207989c -5.69  -3.52
iter:  24 07:20:51  -137.207557c -5.80  -3.59
iter:  25 07:22:12  -137.207513c -6.21  -3.69
iter:  26 07:23:33  -137.207182c -6.11  -3.74
iter:  27 07:24:53  -137.208312c -6.32  -3.69
iter:  28 07:26:14  -137.207464c -6.25  -3.70
iter:  29 07:27:35  -137.207551c -6.25  -3.87
iter:  30 07:28:56  -137.207390c -6.58  -3.96
iter:  31 07:30:16  -137.207438c -6.79  -4.02c
iter:  32 07:31:36  -137.207197c -6.76  -4.17c
iter:  33 07:32:58  -137.208037c -6.76  -4.10c
iter:  34 07:34:18  -137.207395c -7.02  -4.03c
iter:  35 07:35:37  -137.207377c -7.40c -4.41c

Converged after 35 iterations.

Dipole moment: (-156.680925, 0.781157, -0.051996) |e|*Ang

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

Kinetic:       -225.050467
Potential:      +23.974675
External:        +0.000000
XC:             +68.666320
Entropy (-ST):   -2.666507
Local:           -3.464651
--------------------------
Free energy:   -138.540630
Extrapolated:  -137.207377

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36730    1.49804
  0   358     -0.35137    1.43577
  0   359     -0.34287    1.40072
  0   360     -0.30504    1.23113

  1   357     -0.31048    1.25670
  1   358     -0.29627    1.18920
  1   359     -0.27446    1.08228
  1   360     -0.25959    1.00810


Fermi level: -0.25797

No gap

Forces in eV/Ang:
  0 Pd    0.03266    0.00820    0.44937
  1 Pd    0.15832   -0.11694    0.37312
  2 Pd   -0.23088   -0.04432    0.06105
  3 Pd   -0.00938    0.00568    0.18260
  4 Au   -0.02793   -0.23963   -0.78566
  5 Pd   -0.15626   -0.07340   -0.25043
  6 Pd    0.18655   -0.05946   -0.16318
  7 Pd    0.03582   -0.04090   -0.18921
  8 Pd    0.06852    0.00696   -0.10854
  9 Pd   -0.03767    0.06862   -0.18148
 10 Pd   -0.19328   -0.05444    0.17463
 11 Pd    0.03443    0.07274   -0.10535
 12 Pd    0.02551   -0.01235   -0.09597
 13 Au    0.07927    0.12246   -0.29179
 14 Au   -0.03844    0.02138    0.00087
 15 Pd    0.15770    0.05103   -0.13159
 16 Pd    0.05848    0.17148    0.19386
 17 Pd   -0.17291   -0.33465    0.06618
 18 Pd    0.14744    0.10994    0.34962
 19 Pd    0.00764   -0.31798    0.34449
 20 Pd   -0.03223   -0.08092   -0.03149
 21 Pd    0.13573   -0.08106    0.02266
 22 Pd   -0.11503    0.14855   -0.33240
 23 Pd   -0.10107   -0.00301   -0.41226
 24 Pd    0.10021   -0.04010    0.49254
 25 Pd   -0.06046   -0.04971    0.43426
 26 Pd    0.02510    0.11760    0.09813
 27 Au    0.01704    0.11920   -0.46104
 28 Pd    0.00654    0.08544   -0.35076
 29 Pd    0.21757    0.11444   -0.49251
 30 Pd   -0.19939    0.09156   -0.13134
 31 Pd    0.03269   -0.03783   -0.18863
 32 Pd   -0.00332    0.18746   -0.02198
 33 Pd   -0.30768   -0.05099    0.24633
 34 Au    0.22811    0.26421   -0.20576
 35 Au   -0.12301   -0.19425    0.09448
 36 Pd    0.04938   -0.14739   -0.39194
 37 Pd    0.21249   -0.21025   -0.30290
 38 Pd   -0.13716   -0.09381   -0.04660
 39 Pd   -0.12000    0.14982    0.09112
 40 Au   -0.04665    0.11778    0.25436
 41 Pd    0.03023    0.17701    0.18568
 42 Au    0.18554   -0.19837    0.70575
 43 Au    0.09280    0.05853    0.80558
 44 Pd    0.01565   -0.14108   -0.02589
 45 Pd    0.00717    0.20794    0.01472
 46 Au   -0.15833   -0.10248    0.21922
 47 Pd   -0.06089    0.23451   -0.16763

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284152    0.000820   10.044937    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091904    2.186951   10.037312    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565019    4.026417   10.825492    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791982    1.832772   10.837646    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278092    3.640446   11.560208    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470074    1.458423   11.613731    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.992321    3.292022   12.441842    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.182061    1.095232   12.439239    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697365    2.932223   13.266692    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891561    0.739744   13.259399    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363965    2.559642   14.114396    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591550    0.373715   14.086398    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078623    2.197410   14.906723    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.288812    0.012246   14.887141    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.789077    1.834342   15.735794    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603876    4.035952   15.722547    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491548    1.482911   16.574479    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.263595    3.630943   16.561711    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193223    1.110317   17.409441    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974429    3.266169   17.408928    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892105    0.724789   18.190717    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704087    2.923421   18.196132    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576604    0.381296   18.980013    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373186    2.564784   18.972027    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881279    4.393280   10.049254    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660398    6.590964   10.043426    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180989    8.439899   10.829199    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.384996    6.241414   10.773282    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871912    8.070242   11.603697    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.097829    5.874498   11.589523    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544098    7.704413   12.445026    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.772120    5.492830   12.439296    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280554    7.347563   13.275349    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.454931    5.125073   13.302179    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.996476    6.988797   14.076358    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.166178    4.744306   14.106382    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671382    6.581197   14.877126    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.892507    4.376265   14.886030    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369577    6.220113   15.731046    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166479    8.443122   15.744818    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.071407    5.874832   16.580529    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.874282    8.079400   16.573661    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.787405    5.476775   17.445054    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.573317    7.701111   17.455038    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487265    5.116063   18.191277    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281602    7.349611   18.195338    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.162646    4.753482   19.035175    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.967577    6.985827   18.996490    ( 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 07:38:17  -150.293031  -1.33
iter:   2 07:40:12  -206.712279  -0.97  -1.71
iter:   3 07:42:01  -144.262832  -1.57  -1.34
iter:   4 07:43:39  -138.919048  -2.07  -1.94
iter:   5 07:45:01  -138.047387  -2.70  -2.23
iter:   6 07:46:26  -138.018192  -3.20  -2.39
iter:   7 07:47:53  -137.760649c -3.00  -2.39
iter:   8 07:49:20  -137.638496  -3.97  -2.53
iter:   9 07:50:47  -137.615060c -3.77  -2.74
iter:  10 07:52:15  -137.603103c -3.88  -2.83
iter:  11 07:53:44  -137.599835c -4.47  -2.99
iter:  12 07:55:11  -137.600692c -4.75  -3.07
iter:  13 07:56:39  -137.601143c -5.04  -3.05
iter:  14 07:58:07  -137.593612c -4.62  -3.12
iter:  15 07:59:36  -137.593932c -4.81  -3.31
iter:  16 08:01:03  -137.593491c -5.37  -3.45
iter:  17 08:02:31  -137.592955c -5.52  -3.50
iter:  18 08:03:59  -137.592434c -5.44  -3.66
iter:  19 08:05:25  -137.598232c -5.42  -3.68
iter:  20 08:06:53  -137.592626c -5.88  -3.42
iter:  21 08:08:20  -137.592669c -6.40  -3.97
iter:  22 08:09:47  -137.592617c -6.50  -4.03c
iter:  23 08:11:13  -137.592655c -6.59  -4.09c
iter:  24 08:12:39  -137.592450c -6.72  -4.17c
iter:  25 08:14:05  -137.592689c -7.06  -4.30c
iter:  26 08:15:33  -137.592324c -7.14  -4.22c
iter:  27 08:17:01  -137.592428c -7.29  -4.28c
iter:  28 08:18:28  -137.592456c -7.18  -4.48c
iter:  29 08:19:55  -137.592515c -7.51c -4.58c

Converged after 29 iterations.

Dipole moment: (-154.710774, 0.699364, -0.053300) |e|*Ang

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

Kinetic:       -233.351641
Potential:      +31.081972
External:        +0.000000
XC:             +69.428917
Entropy (-ST):   -2.660788
Local:           -3.421368
--------------------------
Free energy:   -138.922909
Extrapolated:  -137.592515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37347    1.49166
  0   358     -0.36209    1.44731
  0   359     -0.34591    1.38031
  0   360     -0.30921    1.21360

  1   357     -0.31700    1.25042
  1   358     -0.30101    1.17415
  1   359     -0.28025    1.07201
  1   360     -0.26852    1.01346


Fermi level: -0.26582

No gap

Forces in eV/Ang:
  0 Pd   -0.00263    0.03781    0.21983
  1 Pd    0.18750   -0.11290    0.11033
  2 Pd   -0.01122   -0.01436    0.03487
  3 Pd    0.05099   -0.04478    0.03189
  4 Au   -0.11705    0.06907   -0.31101
  5 Pd   -0.09563    0.00836   -0.15765
  6 Pd   -0.06995    0.05885    0.04139
  7 Pd   -0.06748    0.09263    0.00462
  8 Pd    0.06253   -0.06290   -0.03428
  9 Pd    0.01740    0.05065   -0.01830
 10 Pd   -0.04901   -0.00512   -0.13366
 11 Pd    0.01793    0.08030   -0.01510
 12 Pd    0.01068    0.01742   -0.05337
 13 Au   -0.08951   -0.02144    0.13221
 14 Au    0.03753    0.02047   -0.04177
 15 Pd   -0.05096    0.02291    0.02690
 16 Pd    0.06011   -0.10754   -0.05694
 17 Pd    0.09141   -0.06671    0.01166
 18 Pd    0.04608   -0.00890    0.17846
 19 Pd   -0.00345   -0.05793    0.17976
 20 Pd   -0.02959   -0.00584    0.04070
 21 Pd    0.02293   -0.05736    0.00852
 22 Pd   -0.12248    0.14136   -0.07233
 23 Pd   -0.05477   -0.03000   -0.11406
 24 Pd    0.05587   -0.04606    0.18990
 25 Pd   -0.06080   -0.02525    0.19514
 26 Pd    0.06478   -0.00089    0.01138
 27 Au    0.07164   -0.08116   -0.11651
 28 Pd   -0.03226    0.07774   -0.27851
 29 Pd   -0.02102    0.04217   -0.19634
 30 Pd   -0.05526    0.01028   -0.02422
 31 Pd   -0.05002    0.02864   -0.00642
 32 Pd    0.03061   -0.10692   -0.07783
 33 Pd    0.06799   -0.02490   -0.16074
 34 Au   -0.03591   -0.02634   -0.02377
 35 Au    0.00627    0.01409   -0.16755
 36 Pd   -0.02001    0.03725    0.10564
 37 Pd    0.01564    0.05754    0.01144
 38 Pd   -0.07936    0.06712    0.04268
 39 Pd   -0.04643    0.02321   -0.01060
 40 Au    0.10745   -0.10643   -0.05565
 41 Pd    0.16118   -0.06071   -0.07563
 42 Au    0.00611   -0.07062    0.24382
 43 Au    0.07730    0.02425    0.27509
 44 Pd    0.08142   -0.04254   -0.00514
 45 Pd   -0.01832    0.06274    0.05305
 46 Au   -0.09531   -0.02449    0.09638
 47 Pd   -0.06814    0.16201   -0.01933

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284539    0.005880   10.083294    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119615    2.169784   10.059846    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.558435    4.023579   10.831348    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798352    1.827121   10.845822    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.262370    3.644025   11.502608    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454261    1.457869   11.587822    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.987447    3.298291   12.443551    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174153    1.106272   12.435626    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706956    2.924264   13.259855    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892967    0.747805   13.253001    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.353342    2.557770   14.101038    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594629    0.385692   14.082106    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080568    2.199382   14.897703    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279029    0.012204   14.897707    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.793063    1.837459   15.730425    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600810    4.040043   15.723091    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500604    1.472853   16.571446    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.271541    3.614893   16.564688    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202449    1.111614   17.440242    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974153    3.251622   17.439782    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887571    0.722236   18.195267    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710064    2.914218   18.197735    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558244    0.402836   18.963288    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363871    2.560847   18.948141    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890716    4.386446   10.084710    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.651209    6.586601   10.078262    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.189904    8.442401   10.832850    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.394618    6.233596   10.747996    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867896    8.082172   11.559964    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.099957    5.882484   11.553237    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532534    7.707776   12.438979    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766394    5.495683   12.434272    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284428    7.337940   13.264819    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.456857    5.120727   13.286922    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.996918    6.991276   14.068714    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.164251    4.741802   14.086868    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669900    6.582723   14.882036    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.899251    4.379010   14.880767    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.356287    6.226685   15.735515    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157820    8.449449   15.745478    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.084232    5.863722   16.579008    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.895748    8.075506   16.568034    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.792321    5.463252   17.492209    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.585354    7.705541   17.508446    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498117    5.107437   18.190037    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279398    7.362331   18.202509    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.146828    4.748043   19.052486    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.957431    7.011945   18.990267    ( 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 08:22:01  -143.324373  -1.78
iter:   2 08:23:28  -179.202406  -1.30  -1.88
iter:   3 08:24:56  -141.511722  -1.88  -1.48
iter:   4 08:26:24  -138.179756  -2.38  -2.09
iter:   5 08:27:49  -137.849122  -3.13  -2.48
iter:   6 08:29:10  -137.862411c -3.56  -2.65
iter:   7 08:30:18  -137.739048c -3.70  -2.63
iter:   8 08:31:25  -137.727535c -4.51  -2.90
iter:   9 08:32:51  -137.720070c -4.20  -2.98
iter:  10 08:34:20  -137.717633c -4.58  -3.15
iter:  11 08:35:47  -137.716127c -4.93  -3.25
iter:  12 08:37:15  -137.714573c -5.22  -3.33
iter:  13 08:38:43  -137.722058c -5.07  -3.44
iter:  14 08:40:10  -137.716086c -5.15  -3.32
iter:  15 08:41:38  -137.713671c -5.51  -3.33
iter:  16 08:43:05  -137.713758c -5.98  -3.65
iter:  17 08:44:34  -137.713498c -6.11  -3.70
iter:  18 08:46:02  -137.713428c -5.88  -3.81
iter:  19 08:47:30  -137.714109c -6.05  -4.01c
iter:  20 08:48:58  -137.713303c -6.61  -4.01c
iter:  21 08:50:26  -137.713614c -6.68  -4.02c
iter:  22 08:51:53  -137.713629c -6.71  -4.24c
iter:  23 08:53:20  -137.713612c -7.06  -4.36c
iter:  24 08:54:48  -137.713600c -7.26  -4.37c
iter:  25 08:56:18  -137.713616c -7.51c -4.49c

Converged after 25 iterations.

Dipole moment: (-155.243357, 0.761268, -0.053077) |e|*Ang

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

Kinetic:       -235.653320
Potential:      +32.849594
External:        +0.000000
XC:             +69.860663
Entropy (-ST):   -2.649987
Local:           -3.445559
--------------------------
Free energy:   -139.038609
Extrapolated:  -137.713616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38302    1.49400
  0   358     -0.37070    1.44601
  0   359     -0.35084    1.36305
  0   360     -0.31761    1.21106

  1   357     -0.32527    1.24734
  1   358     -0.30810    1.16521
  1   359     -0.28796    1.06593
  1   360     -0.27519    1.00216


Fermi level: -0.27476

No gap

Forces in eV/Ang:
  0 Pd    0.01607   -0.00020    0.04810
  1 Pd    0.13613   -0.06032   -0.00581
  2 Pd    0.01467    0.00017   -0.03501
  3 Pd    0.03424   -0.00670   -0.04173
  4 Au   -0.00284    0.00923   -0.14865
  5 Pd   -0.02000    0.02160   -0.08742
  6 Pd   -0.09297    0.05527    0.09908
  7 Pd   -0.07451    0.05784    0.14984
  8 Pd   -0.02144    0.02168    0.00984
  9 Pd    0.00308   -0.02329    0.03249
 10 Pd    0.05739    0.04653   -0.12812
 11 Pd   -0.02799   -0.03560   -0.07175
 12 Pd   -0.02501    0.01417    0.02163
 13 Au   -0.00074   -0.03225    0.07612
 14 Au   -0.00422   -0.00555    0.02622
 15 Pd   -0.01289    0.00738    0.02150
 16 Pd    0.03398   -0.06811   -0.12971
 17 Pd    0.11522    0.05337   -0.11594
 18 Pd    0.01389   -0.02736    0.06266
 19 Pd    0.01580    0.02412    0.07554
 20 Pd    0.00069    0.02164   -0.01786
 21 Pd   -0.03089   -0.00595   -0.02581
 22 Pd   -0.08790    0.06747    0.03249
 23 Pd   -0.02870   -0.03903    0.02708
 24 Pd    0.02300   -0.06457   -0.01168
 25 Pd    0.00218   -0.02358    0.00111
 26 Pd    0.01360   -0.05059   -0.00948
 27 Au    0.01101    0.00290   -0.07654
 28 Pd   -0.04830    0.01758   -0.08255
 29 Pd   -0.03660    0.02209   -0.07487
 30 Pd    0.01502   -0.00430    0.13163
 31 Pd   -0.04710    0.05045    0.17918
 32 Pd   -0.04095   -0.02677   -0.03804
 33 Pd    0.05762    0.02995   -0.09791
 34 Au   -0.04063    0.01359   -0.06572
 35 Au   -0.03007    0.02713   -0.09968
 36 Pd   -0.01271    0.02798    0.12036
 37 Pd   -0.02304    0.05782    0.08387
 38 Pd    0.04332    0.00951    0.01401
 39 Pd    0.02620   -0.04447   -0.02579
 40 Au    0.01775   -0.07780   -0.03197
 41 Pd    0.06277   -0.10115   -0.09894
 42 Au   -0.02395    0.00913    0.11214
 43 Au   -0.00563   -0.02642    0.14925
 44 Pd    0.04251    0.00555   -0.00380
 45 Pd    0.05994   -0.06415    0.02687
 46 Au   -0.01059    0.05043   -0.00145
 47 Pd   -0.06494    0.06422   -0.02393

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287426    0.007731   10.109525    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.151098    2.153515   10.071733    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.555264    4.022035   10.829119    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805424    1.824243   10.845007    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.256087    3.643514   11.450712    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.443797    1.459853   11.562833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.974686    3.307726   12.456391    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161052    1.117991   12.453617    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708099    2.924704   13.257479    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893419    0.748146   13.253114    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.355429    2.563150   14.080057    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592100    0.385674   14.068843    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077957    2.201966   14.896432    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.276518    0.009104   14.908659    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.793352    1.838025   15.732354    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599910    4.043207   15.724693    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509458    1.461681   16.554103    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288779    3.612666   16.549792    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209604    1.109529   17.464642    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976444    3.245900   17.466000    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885665    0.723429   18.193867    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709442    2.909082   18.194852    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.537587    0.422083   18.957829    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355140    2.553774   18.938354    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.898652    4.374178   10.101822    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.647521    6.581012   10.096256    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.195325    8.437472   10.834027    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.399805    6.232819   10.722075    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.859575    8.090006   11.528136    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.098217    5.889965   11.523295    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.528076    7.709518   12.454228    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757986    5.503501   12.456026    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279811    7.333117   13.255333    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.461896    5.122882   13.270580    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.994140    6.997535   14.053850    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.157626    4.742340   14.066811    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668178    6.585404   14.896118    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.901028    4.385627   14.887151    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.356129    6.229152   15.738507    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157027    8.447165   15.743154    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.090695    5.850082   16.577137    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912756    8.061780   16.554134    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.792976    5.457266   17.534120    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.589959    7.704024   17.559218    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.508282    5.103390   18.188716    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.287402    7.360188   18.209106    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.137700    4.752116   19.061183    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.943680    7.033439   18.982448    ( 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 08:58:10  -138.731262  -2.05
iter:   2 08:59:14  -144.396732  -2.16  -2.27
iter:   3 09:00:37  -138.397706  -2.53  -1.90
iter:   4 09:02:03  -137.810883  -3.22  -2.39
iter:   5 09:03:30  -137.806381  -3.69  -2.89
iter:   6 09:04:57  -137.783251c -4.30  -2.91
iter:   7 09:06:24  -137.778320c -4.55  -3.09
iter:   8 09:07:50  -137.777011c -4.47  -3.22
iter:   9 09:09:15  -137.776255c -4.96  -3.39
iter:  10 09:10:41  -137.777768c -5.23  -3.41
iter:  11 09:12:07  -137.775793c -5.39  -3.43
iter:  12 09:13:33  -137.774605c -5.17  -3.64
iter:  13 09:14:57  -137.774703c -5.91  -3.70
iter:  14 09:16:23  -137.774429c -6.20  -3.88
iter:  15 09:17:50  -137.774335c -6.15  -3.93
iter:  16 09:19:16  -137.774810c -6.17  -4.05c
iter:  17 09:20:43  -137.774513c -6.62  -4.10c
iter:  18 09:22:10  -137.774371c -6.99  -4.31c
iter:  19 09:23:38  -137.774605c -7.05  -4.30c
iter:  20 09:25:04  -137.774543c -7.15  -4.40c
iter:  21 09:26:31  -137.774579c -7.35  -4.52c
iter:  22 09:27:57  -137.774683c -7.59c -4.61c

Converged after 22 iterations.

Dipole moment: (-156.035304, 0.876232, -0.051009) |e|*Ang

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

Kinetic:       -238.511930
Potential:      +35.135959
External:        +0.000000
XC:             +70.353767
Entropy (-ST):   -2.638290
Local:           -3.433335
--------------------------
Free energy:   -139.093828
Extrapolated:  -137.774683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39394    1.49523
  0   358     -0.38035    1.44225
  0   359     -0.35666    1.34215
  0   360     -0.32898    1.21475

  1   357     -0.33149    1.22670
  1   358     -0.31739    1.15886
  1   359     -0.29672    1.05679
  1   360     -0.28406    0.99354


Fermi level: -0.28535

No gap

Forces in eV/Ang:
  0 Pd    0.03158   -0.00657   -0.01376
  1 Pd    0.05034   -0.03440   -0.01735
  2 Pd    0.01425    0.03701   -0.03943
  3 Pd    0.00332    0.01502   -0.03216
  4 Au    0.06353   -0.01651   -0.07014
  5 Pd    0.02852    0.00953   -0.02613
  6 Pd   -0.03446    0.00986    0.04580
  7 Pd   -0.01288    0.02430    0.07017
  8 Pd   -0.05111    0.04712    0.03012
  9 Pd   -0.03825    0.00912    0.01655
 10 Pd    0.01510    0.02919   -0.08248
 11 Pd   -0.01524   -0.00853   -0.06623
 12 Pd    0.00787   -0.00286    0.08314
 13 Au    0.02472   -0.02925    0.09122
 14 Au   -0.00957   -0.02422    0.00841
 15 Pd    0.02713   -0.00148   -0.00048
 16 Pd    0.01392   -0.00489   -0.07584
 17 Pd    0.03369    0.03217   -0.04865
 18 Pd   -0.01643   -0.03314   -0.01134
 19 Pd    0.00315    0.05260    0.02286
 20 Pd    0.00208    0.02249   -0.04141
 21 Pd   -0.01505    0.03788   -0.03537
 22 Pd   -0.04361   -0.00611    0.03209
 23 Pd    0.00384   -0.00738    0.00931
 24 Pd    0.00690   -0.03259   -0.04071
 25 Pd    0.02485   -0.02461   -0.02304
 26 Pd   -0.03960   -0.02949   -0.00854
 27 Au   -0.03118    0.01727   -0.03851
 28 Pd    0.00569   -0.03151    0.00311
 29 Pd   -0.02284   -0.02267   -0.01668
 30 Pd    0.01597   -0.01659    0.07402
 31 Pd   -0.00808    0.01733    0.08678
 32 Pd   -0.05176    0.01925   -0.02265
 33 Pd    0.00730    0.03978   -0.04307
 34 Au   -0.07812   -0.01593   -0.02466
 35 Au   -0.00495    0.07237   -0.06356
 36 Pd    0.02470   -0.00471    0.12010
 37 Pd   -0.04757    0.02525    0.12399
 38 Pd    0.04740   -0.00720   -0.00135
 39 Pd    0.04872   -0.05780   -0.01101
 40 Au    0.01654   -0.02013   -0.04808
 41 Pd   -0.00378   -0.05841   -0.03767
 42 Au   -0.02580    0.04197    0.03293
 43 Au   -0.02607   -0.01138    0.05516
 44 Pd    0.01044   -0.00653   -0.00816
 45 Pd    0.03337   -0.06875   -0.00069
 46 Au    0.02470    0.02355   -0.03198
 47 Pd   -0.01589    0.00477   -0.00182

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293145    0.008080   10.122517    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.172169    2.140758   10.077505    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.554513    4.026542   10.823797    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808785    1.824855   10.842050    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.261329    3.640435   11.413739    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442094    1.461408   11.547023    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966131    3.312468   12.466267    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154515    1.126355   12.467566    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702549    2.930663   13.259812    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887852    0.751193   13.253827    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.355724    2.568436   14.060685    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589776    0.386616   14.054212    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078866    2.202487   14.906736    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278342    0.004401   14.925723    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792461    1.835126   15.733277    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603938    4.044702   15.724567    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515611    1.457101   16.538432    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298961    3.612898   16.539271    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211151    1.104673   17.475872    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977517    3.248585   17.482843    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884605    0.726370   18.187861    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.708555    2.911586   18.189120    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.522095    0.430378   18.957090    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.351464    2.550137   18.931547    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.903746    4.364745   10.108057    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.648543    6.574911   10.105030    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192350    8.432632   10.834063    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.398112    6.234473   10.703346    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857600    8.089633   11.511615    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.095598    5.890320   11.504882    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526579    7.708421   12.467885    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753756    5.508481   12.473250    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.271405    7.333995   13.247621    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.463317    5.128521   13.258374    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.982711    6.998344   14.044073    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.154279    4.752124   14.049199    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671408    6.585018   14.917020    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.896345    4.390717   14.905344    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.360496    6.229373   15.739615    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.162237    8.439525   15.741378    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.096753    5.842153   16.570264    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.920283    8.049482   16.544667    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.790859    5.458963   17.560823    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.589592    7.702869   17.593055    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.514363    5.099342   18.186828    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.294230    7.352212   18.211970    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.135768    4.755429   19.062407    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.935742    7.045071   18.978373    ( 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 09:30:02  -138.152334  -2.35
iter:   2 09:31:27  -140.825108  -2.56  -2.48
iter:   3 09:32:52  -138.042889  -2.86  -2.06
iter:   4 09:34:19  -137.817093  -3.64  -2.59
iter:   5 09:35:44  -137.806164c -4.15  -3.06
iter:   6 09:37:11  -137.802360c -4.68  -3.11
iter:   7 09:38:36  -137.799541c -4.84  -3.25
iter:   8 09:40:02  -137.797388c -4.85  -3.39
iter:   9 09:41:28  -137.798289c -5.29  -3.53
iter:  10 09:42:54  -137.796648c -5.47  -3.61
iter:  11 09:44:20  -137.796854c -5.67  -3.59
iter:  12 09:45:47  -137.797294c -5.63  -3.81
iter:  13 09:47:14  -137.796739c -6.18  -3.84
iter:  14 09:48:41  -137.796600c -6.49  -4.03c
iter:  15 09:50:09  -137.796936c -6.60  -4.12c
iter:  16 09:51:36  -137.796468c -6.58  -4.13c
iter:  17 09:53:02  -137.796681c -6.75  -4.30c
iter:  18 09:54:30  -137.796692c -7.19  -4.43c
iter:  19 09:55:57  -137.796605c -7.40c -4.40c

Converged after 19 iterations.

Dipole moment: (-155.916766, 1.054718, -0.048587) |e|*Ang

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

Kinetic:       -240.322382
Potential:      +36.593802
External:        +0.000000
XC:             +70.677483
Entropy (-ST):   -2.632077
Local:           -3.429469
--------------------------
Free energy:   -139.112644
Extrapolated:  -137.796605

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40101    1.49289
  0   358     -0.38720    1.43886
  0   359     -0.36211    1.33226
  0   360     -0.33648    1.21385

  1   357     -0.33620    1.21251
  1   358     -0.32336    1.15047
  1   359     -0.30254    1.04748
  1   360     -0.29057    0.98767


Fermi level: -0.29304

No gap

Forces in eV/Ang:
  0 Pd    0.01680   -0.00147   -0.03815
  1 Pd   -0.00677   -0.01465   -0.03814
  2 Pd    0.02250    0.02121   -0.00445
  3 Pd    0.01168    0.00731    0.00975
  4 Au    0.04435   -0.00163   -0.01056
  5 Pd    0.03552    0.01020    0.01167
  6 Pd    0.02028   -0.00158    0.01938
  7 Pd    0.00906   -0.00778    0.02826
  8 Pd   -0.04760    0.04759    0.02132
  9 Pd   -0.02918    0.01317   -0.00393
 10 Pd    0.00822    0.02304   -0.02714
 11 Pd   -0.01432   -0.00951   -0.02391
 12 Pd   -0.00707    0.00992    0.07347
 13 Au    0.01863   -0.00101    0.03860
 14 Au    0.01815   -0.01571   -0.00582
 15 Pd    0.01860   -0.00872   -0.01060
 16 Pd   -0.02948    0.02130   -0.00444
 17 Pd   -0.01467    0.01206   -0.02014
 18 Pd   -0.02097   -0.02180   -0.03392
 19 Pd   -0.00870    0.03363    0.00172
 20 Pd   -0.00529    0.01307   -0.03800
 21 Pd    0.01585    0.03133   -0.03394
 22 Pd   -0.00393   -0.01801    0.00950
 23 Pd    0.00931    0.00003   -0.00771
 24 Pd   -0.00451    0.00167   -0.03144
 25 Pd    0.01484   -0.00839   -0.02936
 26 Pd   -0.02507   -0.01779    0.00532
 27 Au   -0.02180   -0.00647    0.00179
 28 Pd    0.01579   -0.03801    0.05249
 29 Pd   -0.00066   -0.03719    0.00272
 30 Pd    0.01170   -0.00332    0.02511
 31 Pd   -0.00528   -0.01275    0.03034
 32 Pd   -0.05658    0.05001   -0.01469
 33 Pd   -0.01009    0.01298   -0.01367
 34 Au   -0.00096    0.00995   -0.01488
 35 Au   -0.02024    0.00137   -0.01954
 36 Pd   -0.00017   -0.01685    0.07004
 37 Pd   -0.01243   -0.00632    0.08362
 38 Pd    0.03470   -0.02121    0.00580
 39 Pd    0.03096   -0.03927    0.00402
 40 Au   -0.01266    0.01601   -0.00592
 41 Pd   -0.01567    0.00924    0.00002
 42 Au    0.00201    0.04139   -0.00569
 43 Au   -0.02398    0.00485    0.00362
 44 Pd   -0.01164   -0.01254   -0.01277
 45 Pd   -0.00112   -0.04012   -0.03039
 46 Au    0.03423   -0.00279   -0.03660
 47 Pd    0.01066   -0.02207    0.01572

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296307    0.008118   10.121008    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.176301    2.135986   10.074075    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.557285    4.029961   10.822303    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811194    1.825664   10.842684    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267324    3.640094   11.404227    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445821    1.463102   11.544772    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966472    3.313579   12.471036    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153929    1.127481   12.474199    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695755    2.937502   13.262827    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883293    0.753508   13.253552    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.356858    2.572429   14.052746    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587533    0.385791   14.048326    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078091    2.203955   14.917676    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280590    0.003193   14.934542    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.794745    1.832698   15.732619    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606673    4.043981   15.723447    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513359    1.458204   16.534327    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299781    3.614459   16.534497    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208992    1.100901   17.474486    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976651    3.253224   17.486985    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883636    0.728611   18.182143    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710338    2.915726   18.183775    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.518047    0.430389   18.958058    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.351676    2.549229   18.929101    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904375    4.362867   10.105839    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650353    6.572597   10.103611    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188991    8.429318   10.834723    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.395415    6.233571   10.699619    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858923    8.085160   11.513892    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.094760    5.885932   11.500997    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527660    7.707808   12.473862    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751949    5.508076   12.480780    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.262792    7.339817   13.243941    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.462897    5.131167   13.253366    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.980186    6.999584   14.040201    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.151103    4.754255   14.042506    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671813    6.583138   14.930545    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.893869    4.391348   14.919528    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365483    6.227102   15.740789    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166983    8.433129   15.741403    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.096785    5.841984   16.567862    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.920561    8.047784   16.542254    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.790618    5.464255   17.566075    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.586799    7.703269   17.600977    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.514478    5.096926   18.184861    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.295429    7.345735   18.208979    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.139327    4.755769   19.058368    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.935169    7.045217   18.979511    ( 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 09:58:02  -138.014841  -2.96
iter:   2 09:59:29  -142.184374  -2.59  -2.54
iter:   3 10:00:56  -137.879276  -3.02  -1.97
iter:   4 10:02:23  -137.806553  -3.87  -2.87
iter:   5 10:03:49  -137.804631c -4.75  -3.38
iter:   6 10:05:16  -137.803271c -5.03  -3.41
iter:   7 10:06:42  -137.802766c -5.16  -3.56
iter:   8 10:08:09  -137.802750c -5.63  -3.73
iter:   9 10:09:36  -137.803894c -5.81  -3.86
iter:  10 10:11:02  -137.802408c -6.02  -3.77
iter:  11 10:12:29  -137.803027c -6.08  -3.86
iter:  12 10:13:55  -137.802805c -6.52  -4.08c
iter:  13 10:15:21  -137.802746c -6.86  -4.19c
iter:  14 10:16:48  -137.802589c -6.79  -4.31c
iter:  15 10:18:15  -137.802463c -6.87  -4.52c
iter:  16 10:19:30  -137.802699c -7.42c -4.56c

Converged after 16 iterations.

Dipole moment: (-155.714970, 1.110696, -0.045139) |e|*Ang

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

Kinetic:       -240.531259
Potential:      +36.735584
External:        +0.000000
XC:             +70.722264
Entropy (-ST):   -2.631113
Local:           -3.413731
--------------------------
Free energy:   -139.118255
Extrapolated:  -137.802699

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40155    1.49113
  0   358     -0.38758    1.43636
  0   359     -0.36374    1.33508
  0   360     -0.33738    1.21337

  1   357     -0.33699    1.21154
  1   358     -0.32418    1.14957
  1   359     -0.30300    1.04480
  1   360     -0.29097    0.98468


Fermi level: -0.29404

No gap

Forces in eV/Ang:
  0 Pd    0.00117   -0.00191   -0.00925
  1 Pd   -0.01430   -0.00197   -0.00237
  2 Pd    0.00812   -0.01085    0.01273
  3 Pd    0.00861   -0.00680    0.02383
  4 Au    0.02507   -0.00673   -0.00143
  5 Pd    0.01263    0.00803    0.02565
  6 Pd    0.01809   -0.01567   -0.00962
  7 Pd    0.01366    0.00002   -0.02163
  8 Pd   -0.00188    0.00901   -0.00022
  9 Pd   -0.01398    0.00649   -0.00492
 10 Pd   -0.01147   -0.01322    0.01274
 11 Pd    0.01380    0.00820    0.00840
 12 Pd    0.00274    0.00096    0.01351
 13 Au   -0.01272    0.01089    0.00185
 14 Au   -0.00221   -0.00672   -0.01640
 15 Pd    0.00871   -0.00060   -0.02537
 16 Pd   -0.01572    0.01647    0.01197
 17 Pd   -0.03115   -0.00533    0.00995
 18 Pd   -0.00392   -0.00279   -0.02790
 19 Pd    0.00395   -0.00226   -0.01290
 20 Pd   -0.00427   -0.00441   -0.01734
 21 Pd    0.00396    0.00586   -0.01525
 22 Pd    0.00221   -0.00277   -0.01399
 23 Pd    0.01561    0.00138   -0.01791
 24 Pd   -0.00064    0.00746    0.00067
 25 Pd    0.00016    0.00468    0.00221
 26 Pd    0.01041   -0.00434    0.00569
 27 Au    0.00047   -0.00875    0.00337
 28 Pd    0.00794   -0.00875    0.03759
 29 Pd   -0.00270   -0.01062    0.01805
 30 Pd   -0.00904    0.00392   -0.01975
 31 Pd    0.00795   -0.01145   -0.01976
 32 Pd    0.00045    0.01008    0.01212
 33 Pd   -0.01940    0.00632    0.02613
 34 Au   -0.00225   -0.00661   -0.00138
 35 Au    0.00446    0.00412   -0.00264
 36 Pd    0.00414   -0.00520   -0.01081
 37 Pd   -0.00763   -0.00701    0.01728
 38 Pd   -0.00154   -0.01200   -0.02159
 39 Pd    0.00448    0.00330   -0.01192
 40 Au   -0.00289    0.01963   -0.00103
 41 Pd   -0.02267    0.03076    0.01702
 42 Au    0.00423    0.01745   -0.00864
 43 Au    0.00027    0.00486   -0.01027
 44 Pd   -0.00289    0.00240   -0.00923
 45 Pd   -0.01748   -0.00129   -0.02092
 46 Au    0.01635   -0.01513   -0.02079
 47 Pd    0.00726   -0.01293    0.00194

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    42.605    42.604   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    150.559   150.559   1.2% |
Hamiltonian:                                26.576     0.113   0.0% |
 Atomic:                                     7.694     6.188   0.0% |
  XC Correction:                             1.507     1.507   0.0% |
 Calculate atomic Hamiltonians:             13.106    13.106   0.1% |
 Communicate:                                0.026     0.026   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 5.581     5.581   0.0% |
LCAO initialization:                       184.246     0.674   0.0% |
 LCAO eigensolver:                          10.945     0.004   0.0% |
  Calculate projections:                     0.160     0.160   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           1.317     1.317   0.0% |
  Potential matrix:                          9.288     9.288   0.1% |
  Sum over cells:                            0.123     0.123   0.0% |
 LCAO to grid:                             170.565   170.565   1.3% ||
 Set positions (LCAO WFS):                   2.063     0.381   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.208     1.208   0.0% |
  ST tci:                                    0.369     0.369   0.0% |
  mktci:                                     0.102     0.102   0.0% |
PWDescriptor:                                0.986     0.986   0.0% |
Redistribute:                                0.061     0.061   0.0% |
SCF-cycle:                               12381.736  1066.445   8.3% |--|
 Davidson:                                9722.715  1778.234  13.8% |-----|
  Apply H:                                1028.331  1008.350   7.9% |--|
   HMM T:                                   19.981    19.981   0.2% |
  Subspace diag:                          1697.682     0.048   0.0% |
   calc_h_matrix:                         1293.017   264.949   2.1% ||
    Apply H:                              1028.068  1005.969   7.8% |--|
     HMM T:                                 22.099    22.099   0.2% |
   diagonalize:                             27.248    27.248   0.2% |
   rotate_psi:                             377.369   377.369   2.9% ||
  calc. matrices:                         3671.299  1606.865  12.5% |----|
   Apply H:                               2064.434  2022.727  15.8% |-----|
    HMM T:                                  41.707    41.707   0.3% |
  diagonalize:                             879.785   879.785   6.9% |--|
  rotate_psi:                              667.384   667.384   5.2% |-|
 Density:                                 1000.604     0.010   0.0% |
  Atomic density matrices:                   2.765     2.765   0.0% |
  Mix:                                     358.484   358.484   2.8% ||
  Multipole moments:                         0.132     0.132   0.0% |
  Pseudo density:                          639.214   639.205   5.0% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              562.105     2.479   0.0% |
  Atomic:                                  158.307   128.963   1.0% |
   XC Correction:                           29.343    29.343   0.2% |
  Calculate atomic Hamiltonians:           281.928   281.928   2.2% ||
  Communicate:                               0.072     0.072   0.0% |
  Poisson:                                   1.298     1.298   0.0% |
  XC 3D grid:                              118.021   118.021   0.9% |
 Orthonormalize:                            29.867     0.003   0.0% |
  calc_s_matrix:                             4.919     4.919   0.0% |
  inverse-cholesky:                          0.420     0.420   0.0% |
  projections:                              17.179    17.179   0.1% |
  rotate_psi_s:                              7.347     7.347   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      54.849    54.849   0.4% |
-------------------------------------------------------------------
Total:                                             12841.619 100.0%

Memory usage: 1.33 GiB
Date: Thu Mar 23 10:19:52 2023
