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

User:   lacmarco@node060.cluster
Date:   Thu Mar 23 07:42:29 2023
Arch:   x86_64
Pid:    49781
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: 224.14 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             Pd        
                   Au             Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Au          
                PPd            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PAu    Pd       Pd                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 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 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 Au    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 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 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 07:45:19  -178.366883
iter:   2 07:46:17  -166.198421  -1.31  -1.20
iter:   3 07:47:39  -158.563088  -1.52  -1.27
iter:   4 07:49:02  -146.702733  -0.63  -1.32
iter:   5 07:50:25  -156.676304  -1.40  -1.67
iter:   6 07:51:42  -141.295182  -1.93  -1.62
iter:   7 07:53:01  -139.198160  -2.22  -1.84
iter:   8 07:54:24  -138.284126  -2.17  -1.91
iter:   9 07:55:41  -138.197903  -2.56  -2.03
iter:  10 07:56:56  -137.973410c -2.81  -2.09
iter:  11 07:58:15  -137.760041  -3.13  -2.17
iter:  12 07:59:36  -137.610036  -2.82  -2.25
iter:  13 08:00:56  -137.593694c -3.38  -2.39
iter:  14 08:02:16  -137.593264c -3.78  -2.50
iter:  15 08:03:37  -137.547827c -3.63  -2.52
iter:  16 08:04:59  -137.548243c -3.73  -2.66
iter:  17 08:06:20  -137.531233c -4.20  -2.73
iter:  18 08:07:41  -137.523514c -4.25  -2.78
iter:  19 08:09:02  -137.522148c -4.58  -2.86
iter:  20 08:10:21  -137.531826c -4.69  -2.91
iter:  21 08:11:40  -137.519392c -4.41  -2.92
iter:  22 08:13:00  -137.519362c -4.87  -3.05
iter:  23 08:14:11  -137.521812c -4.59  -3.12
iter:  24 08:15:28  -137.517906c -5.30  -3.23
iter:  25 08:16:44  -137.517519c -5.48  -3.39
iter:  26 08:18:00  -137.517216c -5.42  -3.54
iter:  27 08:19:16  -137.517505c -5.78  -3.63
iter:  28 08:20:32  -137.516606c -5.68  -3.61
iter:  29 08:21:49  -137.516681c -6.13  -3.99
iter:  30 08:23:05  -137.516785c -6.23  -4.12c
iter:  31 08:24:07  -137.516683c -6.78  -4.02c
iter:  32 08:25:05  -137.516678c -7.16  -4.35c
iter:  33 08:26:04  -137.516684c -7.20  -4.50c
iter:  34 08:27:03  -137.516670c -8.01c -4.55c

Converged after 34 iterations.

Dipole moment: (-157.303983, -0.097618, 0.003098) |e|*Ang

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

Kinetic:       -228.863382
Potential:      +26.748295
External:        +0.000000
XC:             +69.368735
Entropy (-ST):   -2.651350
Local:           -3.444644
--------------------------
Free energy:   -138.842345
Extrapolated:  -137.516670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39335    1.48088
  0   358     -0.38071    1.43084
  0   359     -0.36967    1.38483
  0   360     -0.34208    1.26155

  1   357     -0.33430    1.22496
  1   358     -0.32322    1.17175
  1   359     -0.30990    1.10647
  1   360     -0.28551    0.98493


Fermi level: -0.28853

No gap

Forces in eV/Ang:
  0 Pd    0.14773   -0.10386    0.19491
  1 Au    0.01976    0.01112   -0.08409
  2 Pd   -0.11698    0.13660    0.05280
  3 Pd    0.06680    0.08563   -0.02876
  4 Pd    0.01583    0.30312   -0.30428
  5 Au   -0.20295    0.15832   -0.88561
  6 Pd   -0.01325    0.31253    0.02155
  7 Pd    0.05797    0.01441   -0.06142
  8 Pd   -0.13455    0.18577    0.06362
  9 Au    0.10013    0.03738   -0.17435
 10 Au    0.09651    0.13139    0.30961
 11 Pd   -0.17023    0.01615    0.32859
 12 Pd    0.01150    0.23550    0.03540
 13 Pd    0.05357    0.07582    0.14083
 14 Pd    0.10216    0.21782    0.13129
 15 Pd   -0.07699   -0.22317   -0.15162
 16 Pd   -0.00232   -0.12054    0.21964
 17 Pd    0.15632   -0.20186   -0.06513
 18 Pd   -0.06015   -0.01049    0.33835
 19 Pd    0.06459   -0.21627    0.19631
 20 Pd    0.06780    0.03409   -0.03977
 21 Pd    0.01596   -0.26470   -0.06589
 22 Pd   -0.07008    0.09222   -0.49098
 23 Pd   -0.09171   -0.14013   -0.40789
 24 Pd    0.11834    0.04088    0.44993
 25 Pd    0.02484   -0.19581    0.35218
 26 Pd    0.02373   -0.22236    0.03897
 27 Pd    0.06689   -0.05442    0.05273
 28 Pd   -0.22386   -0.15439   -0.40780
 29 Pd   -0.04475    0.04393   -0.21533
 30 Au    0.09507   -0.11227   -0.27788
 31 Pd   -0.19453   -0.16992   -0.22305
 32 Pd    0.07614   -0.28105   -0.10163
 33 Pd    0.15385   -0.08243   -0.07449
 34 Pd   -0.02634   -0.23384   -0.04219
 35 Pd    0.12302    0.13615    0.07623
 36 Au   -0.01510    0.03883   -0.10087
 37 Pd   -0.19188   -0.20401   -0.25032
 38 Pd    0.11569   -0.01043   -0.14741
 39 Au   -0.12723   -0.06075    0.20610
 40 Pd    0.04897   -0.09982   -0.08230
 41 Pd    0.08982    0.18918    0.21079
 42 Au   -0.18298   -0.06991    0.74464
 43 Pd    0.10289    0.30724    0.35592
 44 Au   -0.13475    0.07718    0.42062
 45 Pd   -0.01007    0.18162   -0.01165
 46 Au    0.13593    0.00444    0.07275
 47 Pd   -0.05668    0.16266   -0.29001

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295659   -0.010386   10.019491    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.078048    2.199757    9.991591    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576408    4.044509   10.824666    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799600    1.840767   10.816511    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282469    3.694721   11.608346    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.465405    1.481595   11.550212    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972340    3.329221   12.460315    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.184276    1.100763   12.452017    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677059    2.950104   13.283909    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905341    0.736619   13.260111    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.392943    2.578225   14.127894    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.571083    0.368056   14.129793    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077222    2.222195   14.919860    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286242    0.007582   14.930403    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803136    1.853986   15.748836    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580408    4.008532   15.720545    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485468    1.453709   16.577057    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296518    3.644222   16.548580    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172464    1.098274   17.408314    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980124    3.276340   17.394110    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902108    0.736291   18.189889    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692110    2.905057   18.187277    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581099    0.375663   18.964154    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374122    2.551073   18.972464    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883092    4.401378   10.044993    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668928    6.576354   10.035218    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180852    8.405904   10.823283    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389982    6.224052   10.824660    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848872    8.046259   11.597994    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071597    5.867446   11.617240    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.573544    7.684031   12.430372    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749398    5.479620   12.435855    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288500    7.300712   13.267384    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501085    5.121929   13.270097    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971032    6.938992   14.092714    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190781    4.777346   14.104556    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.664934    6.599818   14.906233    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852071    4.376889   14.891288    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.394862    6.228452   15.720965    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.165756    8.422065   15.756316    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080969    5.853072   16.546863    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880240    8.080617   16.576172    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.750553    5.489621   17.448944    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574326    7.725982   17.410072    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.472225    5.137890   18.235928    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279879    7.346979   18.192702    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.192072    4.764175   19.020528    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.967997    6.978642   18.984252    ( 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 08:28:33  -143.363385  -1.45
iter:   2 08:29:34  -142.960761  -1.72  -1.90
iter:   3 08:30:35  -143.996410  -2.03  -1.96
iter:   4 08:31:36  -138.294160  -2.58  -1.87
iter:   5 08:32:40  -138.002201  -3.15  -2.40
iter:   6 08:34:03  -137.928689  -3.32  -2.52
iter:   7 08:35:27  -137.890376c -3.91  -2.62
iter:   8 08:36:51  -137.846835c -3.62  -2.72
iter:   9 08:38:14  -137.839079c -3.99  -2.92
iter:  10 08:39:38  -137.836756c -4.62  -3.05
iter:  11 08:41:02  -137.836390c -4.70  -3.12
iter:  12 08:42:28  -137.850825c -4.78  -3.18
iter:  13 08:43:53  -137.833686c -4.51  -3.03
iter:  14 08:45:19  -137.833979c -5.19  -3.42
iter:  15 08:46:45  -137.833174c -5.52  -3.52
iter:  16 08:48:10  -137.832713c -5.33  -3.62
iter:  17 08:49:36  -137.832429c -5.56  -3.78
iter:  18 08:51:01  -137.833061c -5.88  -3.91
iter:  19 08:52:26  -137.832375c -6.29  -3.69
iter:  20 08:53:51  -137.832285c -6.55  -3.96
iter:  21 08:55:17  -137.832133c -6.48  -4.07c
iter:  22 08:56:43  -137.832127c -6.62  -4.16c
iter:  23 08:58:08  -137.832090c -6.97  -4.31c
iter:  24 08:59:34  -137.832099c -7.15  -4.37c
iter:  25 09:00:59  -137.832131c -7.27  -4.34c
iter:  26 09:02:24  -137.832105c -7.30  -4.29c
iter:  27 09:03:39  -137.832094c -7.39  -4.57c
iter:  28 09:04:59  -137.832123c -7.68c -4.62c

Converged after 28 iterations.

Dipole moment: (-157.365736, 0.450953, 0.002673) |e|*Ang

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

Kinetic:       -235.509050
Potential:      +32.342831
External:        +0.000000
XC:             +70.076765
Entropy (-ST):   -2.647022
Local:           -3.419158
--------------------------
Free energy:   -139.155634
Extrapolated:  -137.832123

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39485    1.46570
  0   358     -0.38389    1.42172
  0   359     -0.37401    1.38028
  0   360     -0.34693    1.25892

  1   357     -0.33744    1.21414
  1   358     -0.32805    1.16896
  1   359     -0.31134    1.08679
  1   360     -0.29145    0.98758


Fermi level: -0.29394

No gap

Forces in eV/Ang:
  0 Pd    0.15741   -0.07173    0.04611
  1 Au    0.05085   -0.01081    0.00368
  2 Pd   -0.00028    0.07335    0.01538
  3 Pd   -0.06269    0.03660   -0.04941
  4 Pd    0.00034    0.05266   -0.14311
  5 Au   -0.01541    0.05614   -0.26893
  6 Pd   -0.14782    0.02356   -0.03789
  7 Pd   -0.07726    0.10318    0.02960
  8 Pd    0.06905   -0.01471   -0.03972
  9 Au   -0.00362   -0.01426    0.05560
 10 Au   -0.02742   -0.11443   -0.22148
 11 Pd    0.02233    0.06171   -0.08204
 12 Pd    0.09137   -0.03424   -0.00131
 13 Pd    0.01463    0.03140   -0.00709
 14 Pd   -0.06366    0.02030   -0.01521
 15 Pd   -0.08321    0.11306    0.11309
 16 Pd    0.06739   -0.02059   -0.05008
 17 Pd    0.04036    0.03424    0.13079
 18 Pd    0.04016    0.00473    0.22752
 19 Pd    0.03071   -0.10456    0.15696
 20 Pd   -0.03674    0.03751    0.01670
 21 Pd    0.01102   -0.02940   -0.00289
 22 Pd   -0.04670    0.03312   -0.13387
 23 Pd   -0.03001   -0.02155   -0.21166
 24 Pd    0.01558   -0.00814    0.16332
 25 Pd    0.01961   -0.12009    0.10366
 26 Pd    0.00143   -0.07393   -0.02615
 27 Pd    0.07382   -0.06421   -0.07595
 28 Pd   -0.04829   -0.04372   -0.19716
 29 Pd   -0.05068    0.02563   -0.19600
 30 Au   -0.12363    0.14421    0.10081
 31 Pd   -0.03626    0.06095    0.07263
 32 Pd    0.06453   -0.02298    0.00851
 33 Pd    0.02274   -0.06104   -0.00798
 34 Pd    0.01767   -0.00182   -0.01000
 35 Pd    0.01034    0.02704   -0.02849
 36 Au   -0.03063   -0.10065    0.12206
 37 Pd    0.02498    0.02812    0.09692
 38 Pd   -0.08138   -0.10388    0.05587
 39 Au    0.05321    0.09703   -0.08117
 40 Pd    0.08119   -0.09535   -0.01237
 41 Pd    0.02854   -0.06786   -0.05228
 42 Au    0.04160   -0.07083    0.25174
 43 Pd    0.07528   -0.01459    0.16782
 44 Au   -0.02940    0.05505    0.11386
 45 Pd   -0.03522   -0.00038    0.04687
 46 Au    0.02941    0.01240   -0.04453
 47 Pd   -0.12247    0.15057   -0.12180

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.318190   -0.021487   10.029549    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.084689    2.198695    9.990121    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573707    4.056553   10.827743    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793492    1.847174   10.809841    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282872    3.708044   11.583986    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.458901    1.492040   11.497278    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954044    3.339216   12.456194    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176193    1.113651   12.454220    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682396    2.952550   13.280525    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.907185    0.735736   13.262902    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.391807    2.567293   14.107995    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569920    0.375936   14.127300    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088607    2.223398   14.920508    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289245    0.013133   14.932753    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797717    1.861425   15.749979    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568523    4.017205   15.730852    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493618    1.448454   16.575970    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304997    3.643787   16.563015    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175981    1.098610   17.443726    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985335    3.258680   17.417693    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899182    0.741634   18.191014    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693816    2.895441   18.185423    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573816    0.381798   18.936661    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368377    2.545254   18.937396    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887688    4.401320   10.075135    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671882    6.557270   10.055868    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181566    8.391833   10.820989    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400494    6.214995   10.816617    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837889    8.037416   11.564694    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064407    5.871568   11.588471    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.560663    7.699024   12.436304    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740547    5.483164   12.439608    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298091    7.291505   13.266102    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.507362    5.112620   13.267427    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972582    6.933437   14.090534    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.194845    4.783743   14.102827    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.660860    6.588452   14.918790    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.850735    4.375660   14.897377    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387595    6.215568   15.724404    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.169331    8.432490   15.751137    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091969    5.839188   16.543480    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885763    8.076671   16.574616    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.751444    5.479406   17.496570    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.585836    7.731213   17.438618    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.465572    5.146351   18.259381    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275363    7.351075   18.198142    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.198753    4.765786   19.016767    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.951798    7.000680   18.962812    ( 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 09:06:57  -139.875944  -1.93
iter:   2 09:08:18  -141.425069  -2.05  -2.10
iter:   3 09:09:40  -140.742058  -2.35  -2.06
iter:   4 09:11:01  -138.052828  -3.01  -2.07
iter:   5 09:12:21  -137.958744  -3.65  -2.72
iter:   6 09:13:42  -137.946218c -4.02  -2.90
iter:   7 09:15:03  -137.940878c -4.23  -2.98
iter:   8 09:16:24  -137.935763c -4.52  -3.11
iter:   9 09:17:45  -137.933848c -4.74  -3.22
iter:  10 09:18:58  -137.932961c -5.14  -3.35
iter:  11 09:20:21  -137.932377c -4.99  -3.47
iter:  12 09:21:44  -137.932383c -5.51  -3.67
iter:  13 09:23:06  -137.934644c -5.58  -3.73
iter:  14 09:24:30  -137.932163c -5.91  -3.51
iter:  15 09:25:53  -137.931961c -6.10  -3.91
iter:  16 09:27:17  -137.932054c -6.01  -4.04c
iter:  17 09:28:41  -137.931916c -6.52  -4.10c
iter:  18 09:30:04  -137.931924c -6.90  -4.22c
iter:  19 09:31:29  -137.931914c -6.84  -4.28c
iter:  20 09:32:53  -137.931899c -6.99  -4.30c
iter:  21 09:34:18  -137.931833c -7.15  -4.28c
iter:  22 09:35:42  -137.931866c -7.61c -4.60c

Converged after 22 iterations.

Dipole moment: (-156.570205, 0.755255, 0.002324) |e|*Ang

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

Kinetic:       -237.577249
Potential:      +33.937291
External:        +0.000000
XC:             +70.474636
Entropy (-ST):   -2.634542
Local:           -3.449273
--------------------------
Free energy:   -139.249137
Extrapolated:  -137.931866

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40181    1.46219
  0   358     -0.38972    1.41336
  0   359     -0.38155    1.37893
  0   360     -0.35683    1.26843

  1   357     -0.34490    1.21229
  1   358     -0.33605    1.16964
  1   359     -0.31627    1.07227
  1   360     -0.29801    0.98108


Fermi level: -0.30179

No gap

Forces in eV/Ang:
  0 Pd    0.10251   -0.07421    0.02016
  1 Au    0.02668   -0.03685    0.00050
  2 Pd    0.03086    0.00970    0.00214
  3 Pd   -0.06733   -0.01877    0.00393
  4 Pd   -0.01157   -0.03326   -0.08356
  5 Au    0.01495   -0.00811   -0.14510
  6 Pd   -0.05970   -0.04722    0.04787
  7 Pd   -0.02052    0.02760   -0.00199
  8 Pd    0.00738   -0.02870   -0.04251
  9 Au    0.00016    0.00494   -0.05590
 10 Au   -0.00994    0.02173   -0.07230
 11 Pd    0.02268   -0.01040   -0.12093
 12 Pd   -0.03656   -0.00320    0.03787
 13 Pd    0.01675   -0.04594    0.03845
 14 Pd    0.01377   -0.03034   -0.02949
 15 Pd    0.04101    0.01456    0.07969
 16 Pd    0.04871    0.01864   -0.21614
 17 Pd   -0.01428    0.00708   -0.07465
 18 Pd    0.07068   -0.03015    0.07313
 19 Pd    0.00700   -0.01754    0.09528
 20 Pd   -0.04735    0.00288    0.00899
 21 Pd    0.01079    0.03324    0.01798
 22 Pd   -0.03287   -0.00226    0.01809
 23 Pd   -0.02531    0.03499   -0.01388
 24 Pd   -0.01519   -0.01251    0.00130
 25 Pd    0.04934   -0.02279    0.01554
 26 Pd   -0.00448    0.03714   -0.00458
 27 Pd   -0.02680    0.01672   -0.02421
 28 Pd   -0.00759    0.04098   -0.08248
 29 Pd   -0.01218    0.00720   -0.10443
 30 Au   -0.04457    0.06096    0.12185
 31 Pd    0.00795    0.07579    0.18936
 32 Pd   -0.04670    0.04557    0.00636
 33 Pd   -0.02941    0.04159    0.01370
 34 Pd    0.03358    0.05875   -0.03672
 35 Pd   -0.04358   -0.06199   -0.02308
 36 Au    0.00538    0.00485    0.10932
 37 Pd    0.04619    0.02620    0.10799
 38 Pd   -0.01511   -0.00932    0.07461
 39 Au    0.00185   -0.04177    0.01185
 40 Pd    0.03068   -0.00980   -0.00933
 41 Pd    0.01943   -0.08520   -0.14100
 42 Au    0.01492   -0.01126    0.12978
 43 Pd    0.02280   -0.06038    0.04370
 44 Au    0.03025    0.01549    0.08090
 45 Pd    0.00078   -0.03246   -0.01676
 46 Au    0.00006    0.02773   -0.01838
 47 Pd   -0.10536    0.09914   -0.02903

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.343134   -0.037492   10.038528    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.091268    2.193187    9.988662    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575699    4.064153   10.829841    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782345    1.847973   10.807487    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281569    3.711952   11.559230    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.456183    1.496744   11.446092    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938346    3.339964   12.461631    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170817    1.122719   12.454088    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683971    2.951552   13.273916    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.909065    0.736522   13.254067    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.391061    2.567642   14.093578    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570739    0.377697   14.112947    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087964    2.226102   14.926533    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293395    0.009636   14.940723    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798737    1.862493   15.747741    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568856    4.020076   15.744407    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503652    1.447684   16.547419    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308042    3.642315   16.557278    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186674    1.094346   17.471670    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989084    3.246883   17.442574    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892112    0.744502   18.192270    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696188    2.893404   18.186500    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565536    0.384906   18.922970    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361517    2.546360   18.917189    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888666    4.399991   10.092132    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680304    6.544412   10.070091    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181479    8.389109   10.819896    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401530    6.213237   10.810673    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.830002    8.038037   11.535447    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059385    5.874686   11.560067    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.550443    7.712188   12.452700    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736024    5.493338   12.465357    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296055    7.291188   13.265345    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.507381    5.113969   13.267483    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977641    6.936943   14.084002    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191647    4.778988   14.099756    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.659873    6.585183   14.937996    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.854572    4.376566   14.912182    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383961    6.209140   15.734627    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.169524    8.429911   15.753167    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101136    5.831282   16.539906    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891682    8.065228   16.556434    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.751813    5.473055   17.541918    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594701    7.728190   17.459933    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.465745    5.152705   18.284737    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273610    7.350135   18.197738    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.202901    4.770390   19.013536    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.929942    7.025125   18.947081    ( 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 09:37:47  -138.620504  -2.12
iter:   2 09:39:11  -138.395996  -2.52  -2.33
iter:   3 09:40:37  -138.030004  -3.28  -2.50
iter:   4 09:42:00  -138.140789  -3.72  -2.86
iter:   5 09:43:25  -137.997814c -4.08  -2.62
iter:   6 09:44:48  -137.992867c -4.36  -3.08
iter:   7 09:46:12  -137.990576c -4.55  -3.19
iter:   8 09:47:35  -137.989605c -4.72  -3.31
iter:   9 09:49:00  -137.989296c -5.16  -3.44
iter:  10 09:50:24  -137.991348c -5.12  -3.55
iter:  11 09:51:48  -137.989847c -5.31  -3.41
iter:  12 09:53:12  -137.988197c -5.61  -3.49
iter:  13 09:54:37  -137.987956c -6.10  -3.84
iter:  14 09:55:55  -137.987922c -6.18  -3.89
iter:  15 09:56:57  -137.987984c -6.00  -4.00c
iter:  16 09:57:58  -137.987868c -6.53  -4.19c
iter:  17 09:59:00  -137.987895c -6.72  -4.19c
iter:  18 10:00:02  -137.987906c -6.89  -4.18c
iter:  19 10:01:04  -137.987849c -7.05  -4.36c
iter:  20 10:02:06  -137.987884c -7.17  -4.47c
iter:  21 10:03:20  -137.987912c -7.35  -4.56c
iter:  22 10:04:51  -137.987895c -7.60c -4.65c

Converged after 22 iterations.

Dipole moment: (-155.207312, 1.778548, 0.002929) |e|*Ang

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

Kinetic:       -240.034413
Potential:      +35.902375
External:        +0.000000
XC:             +70.888035
Entropy (-ST):   -2.620524
Local:           -3.433630
--------------------------
Free energy:   -139.298157
Extrapolated:  -137.987895

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41068    1.46130
  0   358     -0.39902    1.41417
  0   359     -0.38966    1.37468
  0   360     -0.36797    1.27788

  1   357     -0.35373    1.21101
  1   358     -0.34604    1.17397
  1   359     -0.32294    1.06018
  1   360     -0.30474    0.96928


Fermi level: -0.31089

No gap

Forces in eV/Ang:
  0 Pd    0.02183   -0.05545   -0.00278
  1 Au   -0.00497   -0.02502   -0.01820
  2 Pd   -0.00402   -0.02845    0.00883
  3 Pd   -0.01197   -0.00922   -0.00605
  4 Pd   -0.01526   -0.04749   -0.03959
  5 Au    0.03495   -0.04405   -0.05153
  6 Pd    0.01481   -0.01109    0.06003
  7 Pd   -0.01434   -0.01429    0.00124
  8 Pd   -0.00560   -0.00447   -0.02176
  9 Au   -0.03653   -0.00189    0.00594
 10 Au   -0.02534    0.03019   -0.08873
 11 Pd    0.01226   -0.00586   -0.12691
 12 Pd   -0.02243   -0.03888    0.05074
 13 Pd    0.02223   -0.02665    0.03643
 14 Pd    0.01547   -0.05741   -0.02919
 15 Pd    0.05084   -0.00720    0.03606
 16 Pd    0.01014   -0.02809   -0.08942
 17 Pd   -0.00698    0.00717   -0.04888
 18 Pd    0.00542   -0.01244   -0.00788
 19 Pd   -0.01129    0.03952    0.03561
 20 Pd    0.00354    0.00063   -0.01032
 21 Pd    0.01859    0.01878    0.01035
 22 Pd   -0.01021   -0.00482   -0.01992
 23 Pd   -0.01593    0.02439    0.02176
 24 Pd    0.00142    0.00216   -0.00998
 25 Pd    0.03085    0.03698    0.01683
 26 Pd    0.00700    0.04444   -0.01430
 27 Pd   -0.04523    0.03172    0.01907
 28 Pd    0.03963    0.03501   -0.03686
 29 Pd    0.01002   -0.00692   -0.00460
 30 Au   -0.00492    0.01935    0.02932
 31 Pd    0.00461    0.01704    0.08656
 32 Pd   -0.03580    0.03299    0.01091
 33 Pd   -0.03851    0.06049    0.02758
 34 Pd   -0.04096    0.03430   -0.05636
 35 Pd   -0.01650    0.00846   -0.04064
 36 Au    0.04744    0.01118    0.09665
 37 Pd    0.02624   -0.00047    0.08923
 38 Pd    0.02477    0.00389    0.04324
 39 Au    0.01971   -0.03933   -0.02151
 40 Pd    0.00796   -0.00143   -0.01581
 41 Pd    0.00710   -0.00654   -0.06085
 42 Au   -0.01095    0.03032    0.05448
 43 Pd   -0.03470   -0.01609    0.00338
 44 Au    0.04345   -0.01591    0.04945
 45 Pd   -0.00613   -0.04036   -0.00035
 46 Au   -0.01728    0.01257   -0.01704
 47 Pd   -0.04312    0.04487    0.01679

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.358844   -0.053382   10.043450    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.093811    2.187484    9.984818    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574758    4.064825   10.832608    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776212    1.848285   10.804518    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278951    3.709431   11.539907    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.458757    1.493917   11.409339    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932424    3.341503   12.471898    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165722    1.125699   12.454393    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684028    2.951719   13.268161    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.904751    0.736463   13.252057    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.387105    2.570949   14.073101    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572005    0.378817   14.089809    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086398    2.222096   14.936463    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298849    0.005742   14.949771    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800861    1.856178   15.743274    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574349    4.020541   15.755414    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509776    1.441712   16.525470    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310044    3.642094   16.550310    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191221    1.091129   17.486794    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989697    3.245295   17.460764    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890204    0.746579   18.191118    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700152    2.892903   18.187836    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559818    0.386588   18.908813    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355551    2.548864   18.906389    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890475    4.400062   10.103029    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688289    6.541927   10.082169    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182751    8.391710   10.817098    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397038    6.215737   10.810528    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.830809    8.041427   11.513143    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057906    5.875499   11.544550    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.544579    7.721496   12.462274    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.732984    5.499086   12.486461    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291932    7.293417   13.266162    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503188    5.121702   13.270973    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973084    6.941398   14.072750    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189325    4.780493   14.092539    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666076    6.584004   14.960678    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858810    4.375757   14.930615    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385795    6.205396   15.744490    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.172759    8.424692   15.750366    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107367    5.825733   16.535438    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.895951    8.060704   16.541977    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.749687    5.473646   17.575812    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594577    7.726916   17.473571    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.470765    5.154047   18.306057    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271274    7.345078   18.198489    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.203258    4.774059   19.009523    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.913403    7.044196   18.939809    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:07:03  -138.437241  -2.35
iter:   2 10:08:33  -139.784531  -2.60  -2.44
iter:   3 10:10:03  -138.697032  -2.86  -2.17
iter:   4 10:11:34  -138.024753  -3.59  -2.35
iter:   5 10:13:05  -138.017568  -4.19  -3.09
iter:   6 10:14:35  -138.014332c -4.72  -3.18
iter:   7 10:16:06  -138.011911c -4.78  -3.25
iter:   8 10:17:37  -138.011201c -4.85  -3.39
iter:   9 10:19:07  -138.013577c -5.24  -3.53
iter:  10 10:20:37  -138.011447c -5.39  -3.43
iter:  11 10:22:08  -138.010245c -5.43  -3.51
iter:  12 10:23:38  -138.009884c -5.68  -3.84
iter:  13 10:25:09  -138.009920c -6.14  -3.90
iter:  14 10:26:39  -138.009899c -6.28  -4.03c
iter:  15 10:28:08  -138.009821c -6.56  -4.17c
iter:  16 10:29:37  -138.009882c -6.50  -4.26c
iter:  17 10:31:08  -138.009844c -6.90  -4.36c
iter:  18 10:32:38  -138.009855c -7.13  -4.31c
iter:  19 10:34:07  -138.009867c -7.29  -4.46c
iter:  20 10:35:38  -138.009821c -7.49c -4.58c

Converged after 20 iterations.

Dipole moment: (-154.273343, 2.873982, 0.002925) |e|*Ang

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

Kinetic:       -241.432142
Potential:      +37.004955
External:        +0.000000
XC:             +71.148856
Entropy (-ST):   -2.610177
Local:           -3.426402
--------------------------
Free energy:   -139.314910
Extrapolated:  -138.009821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41823    1.46304
  0   358     -0.40738    1.41939
  0   359     -0.39724    1.37671
  0   360     -0.37686    1.28614

  1   357     -0.36130    1.21324
  1   358     -0.35381    1.17721
  1   359     -0.32870    1.05349
  1   360     -0.30905    0.95531


Fermi level: -0.31799

No gap

Forces in eV/Ang:
  0 Pd   -0.03340   -0.01157   -0.03839
  1 Au   -0.01312    0.00227   -0.00198
  2 Pd   -0.02021   -0.03079    0.01905
  3 Pd    0.01848   -0.00055    0.01030
  4 Pd   -0.00277   -0.01930    0.01037
  5 Au    0.02099   -0.03440   -0.00051
  6 Pd    0.03598   -0.00755    0.02865
  7 Pd    0.01391   -0.02242    0.00186
  8 Pd   -0.01825    0.00380    0.01211
  9 Au   -0.02736    0.01351   -0.00655
 10 Au   -0.00223    0.02064   -0.02797
 11 Pd   -0.00381   -0.01430   -0.05830
 12 Pd   -0.02917   -0.01246    0.02725
 13 Pd    0.00059    0.00800   -0.00137
 14 Pd    0.02576   -0.02244   -0.00675
 15 Pd    0.03129   -0.03061    0.00400
 16 Pd   -0.00828   -0.00526   -0.00843
 17 Pd   -0.01455   -0.01695   -0.03895
 18 Pd   -0.02972   -0.00052   -0.05604
 19 Pd   -0.00163    0.04201   -0.02158
 20 Pd    0.01244    0.01238   -0.03276
 21 Pd    0.00383    0.01608   -0.02325
 22 Pd    0.00954   -0.00229   -0.00818
 23 Pd    0.00352   -0.01031    0.02401
 24 Pd    0.00760    0.00660   -0.00623
 25 Pd   -0.00397    0.03764    0.00050
 26 Pd    0.02584    0.02307    0.00368
 27 Pd   -0.01219   -0.00435    0.05324
 28 Pd    0.02742    0.01411    0.01498
 29 Pd    0.00897   -0.00447    0.05142
 30 Au    0.01623   -0.02799    0.01377
 31 Pd    0.01175   -0.00517    0.00910
 32 Pd   -0.03109    0.01882   -0.00832
 33 Pd   -0.02643    0.03662    0.02127
 34 Pd    0.00201   -0.00516   -0.02307
 35 Pd   -0.00120    0.00722   -0.02241
 36 Au    0.00338    0.01519    0.02029
 37 Pd    0.01428   -0.00456    0.03792
 38 Pd    0.04012    0.00483    0.01804
 39 Au    0.01430   -0.03484    0.01785
 40 Pd   -0.00063    0.02276   -0.00548
 41 Pd   -0.01920    0.01967   -0.01265
 42 Au    0.00144    0.03857    0.00339
 43 Pd   -0.03396   -0.00900   -0.01166
 44 Au   -0.00950   -0.01271   -0.00092
 45 Pd   -0.01207   -0.00249   -0.01017
 46 Au   -0.00714   -0.00227   -0.00406
 47 Pd    0.01787   -0.01339    0.03451

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356115   -0.055466   10.039396    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.092564    2.187331    9.984492    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572759    4.061392   10.834696    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777640    1.848130   10.805388    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278451    3.706677   11.540255    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.461536    1.489822   11.408524    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935803    3.340288   12.475507    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166659    1.123552   12.454760    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682438    2.951790   13.268915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901349    0.737765   13.251748    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.386368    2.572969   14.067989    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572030    0.377435   14.081472    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083343    2.219972   14.939910    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299190    0.006230   14.949940    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803427    1.852962   15.742002    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578066    4.017890   15.756884    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509317    1.440903   16.522887    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308403    3.640746   16.546087    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188466    1.090918   17.481355    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989435    3.249998   17.459371    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891297    0.747968   18.187691    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700806    2.895014   18.185619    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560569    0.386305   18.907803    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355692    2.548196   18.908851    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891196    4.400692   10.102341    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688340    6.546067   10.082421    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185500    8.394670   10.817177    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.395372    6.215527   10.815964    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.834200    8.043376   11.513933    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058824    5.874999   11.549301    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.545652    7.719477   12.464815    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.734351    5.499214   12.489128    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288349    7.296036   13.265567    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499860    5.126169   13.273584    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972924    6.941572   14.069641    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188861    4.781227   14.089520    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666918    6.585350   14.964581    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860943    4.375609   14.936333    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389862    6.205601   15.747308    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.174793    8.420932   15.751497    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107651    5.827860   16.534711    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894062    8.062158   16.539382    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.750048    5.477849   17.577033    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.590795    7.725354   17.472637    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.470373    5.152654   18.306590    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269839    7.344110   18.197575    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.202265    4.774041   19.008652    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.914279    7.043784   18.943465    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:37:50  -138.041246  -3.37
iter:   2 10:39:19  -138.090813  -3.80  -2.98
iter:   3 10:40:48  -138.111362c -4.02  -2.82
iter:   4 10:42:18  -138.015912c -4.55  -2.75
iter:   5 10:43:45  -138.015021c -5.36  -3.48
iter:   6 10:44:57  -138.014689c -5.42  -3.64
iter:   7 10:46:21  -138.014636c -5.60  -3.79
iter:   8 10:47:45  -138.014860c -6.00  -3.93
iter:   9 10:49:13  -138.014736c -6.32  -4.03c
iter:  10 10:50:37  -138.015444c -6.31  -4.16c
iter:  11 10:52:02  -138.014777c -6.31  -3.79
iter:  12 10:53:26  -138.014659c -6.81  -4.36c
iter:  13 10:54:50  -138.014669c -7.31  -4.50c
iter:  14 10:56:15  -138.014625c -7.37  -4.58c
iter:  15 10:57:40  -138.014629c -7.23  -4.71c
iter:  16 10:59:06  -138.014649c -7.76c -4.87c

Converged after 16 iterations.

Dipole moment: (-154.234256, 3.029921, 0.002426) |e|*Ang

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

Kinetic:       -241.463237
Potential:      +37.045377
External:        +0.000000
XC:             +71.130066
Entropy (-ST):   -2.610404
Local:           -3.421653
--------------------------
Free energy:   -139.319851
Extrapolated:  -138.014649

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41869    1.46408
  0   358     -0.40801    1.42117
  0   359     -0.39829    1.38037
  0   360     -0.37764    1.28879

  1   357     -0.36225    1.21682
  1   358     -0.35425    1.17838
  1   359     -0.32904    1.05421
  1   360     -0.30868    0.95249


Fermi level: -0.31819

No gap

Forces in eV/Ang:
  0 Pd   -0.00775   -0.01228   -0.01950
  1 Au   -0.00513    0.00481    0.00230
  2 Pd   -0.00997   -0.00837    0.01368
  3 Pd    0.01022    0.00142   -0.00223
  4 Pd   -0.00048   -0.00335    0.00068
  5 Au    0.00963   -0.01561   -0.00753
  6 Pd    0.01353    0.00316    0.01030
  7 Pd    0.00544   -0.01232   -0.01482
  8 Pd   -0.00694    0.00141    0.01731
  9 Au   -0.00887    0.00161    0.01015
 10 Au   -0.00544    0.00422   -0.01406
 11 Pd   -0.00743   -0.00186   -0.02119
 12 Pd   -0.00005   -0.00267    0.01099
 13 Pd   -0.00206    0.00344    0.00018
 14 Pd    0.00842   -0.00617   -0.01250
 15 Pd    0.01418   -0.00775   -0.00457
 16 Pd   -0.00586   -0.00725   -0.00647
 17 Pd   -0.00806   -0.00329   -0.00394
 18 Pd   -0.01323   -0.00261   -0.02935
 19 Pd    0.00114    0.01537   -0.01099
 20 Pd    0.00054    0.00853   -0.01538
 21 Pd    0.00224    0.00688   -0.01191
 22 Pd    0.00104    0.00370   -0.01073
 23 Pd    0.00453   -0.00696    0.00200
 24 Pd    0.00072    0.00535    0.00749
 25 Pd   -0.00296    0.01034    0.00546
 26 Pd    0.00845    0.00269   -0.00974
 27 Pd   -0.00072   -0.00546    0.02789
 28 Pd    0.00626    0.00370    0.00369
 29 Pd    0.00554    0.00128    0.02673
 30 Au    0.01340   -0.01406   -0.00624
 31 Pd    0.00259   -0.00742   -0.00205
 32 Pd   -0.00189    0.00928    0.00828
 33 Pd   -0.01039    0.00457    0.02346
 34 Pd    0.00129   -0.00496   -0.00737
 35 Pd    0.00707    0.00714   -0.00264
 36 Au    0.00028    0.00381    0.01191
 37 Pd    0.00249   -0.00660    0.01645
 38 Pd    0.01203   -0.00140    0.00610
 39 Au   -0.00008   -0.00950   -0.00334
 40 Pd    0.00009    0.00500    0.00353
 41 Pd   -0.00806    0.01574   -0.00171
 42 Au    0.00250    0.02222    0.00692
 43 Pd   -0.00848   -0.00273    0.00240
 44 Au   -0.00483   -0.00780    0.00518
 45 Pd   -0.00928    0.00518    0.00830
 46 Au   -0.01019   -0.00295   -0.00602
 47 Pd    0.00382    0.00094    0.01899

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.231    35.231   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    148.045   148.045   1.3% ||
Hamiltonian:                                19.859     0.130   0.0% |
 Atomic:                                     2.339     0.868   0.0% |
  XC Correction:                             1.470     1.470   0.0% |
 Calculate atomic Hamiltonians:             12.227    12.227   0.1% |
 Communicate:                                0.009     0.009   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.063     0.063   0.0% |
 XC 3D grid:                                 5.090     5.090   0.0% |
LCAO initialization:                        98.186     0.373   0.0% |
 LCAO eigensolver:                           6.373     0.002   0.0% |
  Calculate projections:                     0.042     0.042   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.434     0.434   0.0% |
  Potential matrix:                          5.810     5.810   0.0% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              90.098    90.098   0.8% |
 Set positions (LCAO WFS):                   1.342     0.296   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.725     0.725   0.0% |
  ST tci:                                    0.255     0.255   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.790     0.790   0.0% |
Redistribute:                                0.056     0.056   0.0% |
SCF-cycle:                               11473.148   518.737   4.4% |-|
 Davidson:                                9546.414  1813.999  15.3% |-----|
  Apply H:                                 961.016   939.078   7.9% |--|
   HMM T:                                   21.939    21.939   0.2% |
  Subspace diag:                          1626.532     0.047   0.0% |
   calc_h_matrix:                         1219.160   272.423   2.3% ||
    Apply H:                               946.737   923.662   7.8% |--|
     HMM T:                                 23.075    23.075   0.2% |
   diagonalize:                             25.183    25.183   0.2% |
   rotate_psi:                             382.141   382.141   3.2% ||
  calc. matrices:                         3517.997  1621.470  13.7% |----|
   Apply H:                               1896.527  1852.258  15.7% |-----|
    HMM T:                                  44.269    44.269   0.4% |
  diagonalize:                             946.904   946.904   8.0% |--|
  rotate_psi:                              679.965   679.965   5.8% |-|
 Density:                                  900.380     0.010   0.0% |
  Atomic density matrices:                   2.867     2.867   0.0% |
  Mix:                                     356.884   356.884   3.0% ||
  Multipole moments:                         0.119     0.119   0.0% |
  Pseudo density:                          540.500   540.491   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              475.201     2.856   0.0% |
  Atomic:                                   78.898    45.808   0.4% |
   XC Correction:                           33.090    33.090   0.3% |
  Calculate atomic Hamiltonians:           277.117   277.117   2.3% ||
  Communicate:                               0.395     0.395   0.0% |
  Poisson:                                   1.422     1.422   0.0% |
  XC 3D grid:                              114.514   114.514   1.0% |
 Orthonormalize:                            32.415     0.003   0.0% |
  calc_s_matrix:                             5.410     5.410   0.0% |
  inverse-cholesky:                          0.438     0.438   0.0% |
  projections:                              18.139    18.139   0.2% |
  rotate_psi_s:                              8.425     8.425   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      46.828    46.828   0.4% |
-------------------------------------------------------------------
Total:                                             11822.144 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 10:59:31 2023
