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

User:   lacmarco@node249.cluster
Date:   Fri Mar 24 09:51:17 2023
Arch:   x86_64
Pid:    59955
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: 222.50 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Pd          
                PPd            PAu                
          Pd             Pd             Pd        
                   Pd     Pd      Au              
             Pd     Pd      Pd     Pd             
              Au      Au     Pd                   
        Au             Pd             Au          
                PAu    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 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     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 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 Au    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 Au     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 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:54:56  -177.207760
iter:   2 09:56:14  -168.568675  -1.32  -1.21
iter:   3 09:57:31  -182.669540  -1.44  -1.26
iter:   4 09:58:48  -159.295544  -1.43  -1.21
iter:   5 10:00:08  -149.031068  -0.65  -1.33
iter:   6 10:01:26  -143.839115  -1.64  -1.68
iter:   7 10:02:45  -141.076781  -2.20  -1.80
iter:   8 10:04:02  -141.762132  -1.82  -1.82
iter:   9 10:05:21  -138.718546  -2.41  -1.87
iter:  10 10:06:38  -137.512298  -2.40  -1.96
iter:  11 10:07:56  -137.671395  -2.47  -2.06
iter:  12 10:09:14  -137.380376c -3.02  -2.18
iter:  13 10:10:32  -137.418559c -3.26  -2.26
iter:  14 10:11:49  -137.574115c -3.28  -2.31
iter:  15 10:13:07  -137.220536c -3.27  -2.31
iter:  16 10:14:24  -137.081149  -3.63  -2.43
iter:  17 10:15:42  -137.034955c -3.80  -2.62
iter:  18 10:16:58  -137.013685c -4.05  -2.72
iter:  19 10:18:15  -137.035147c -3.84  -2.82
iter:  20 10:19:32  -136.996018c -4.05  -2.85
iter:  21 10:20:49  -136.998415c -4.75  -3.13
iter:  22 10:22:06  -136.993079c -5.05  -3.21
iter:  23 10:23:23  -136.992740c -5.47  -3.34
iter:  24 10:24:40  -136.991494c -5.42  -3.43
iter:  25 10:25:57  -136.992819c -5.58  -3.56
iter:  26 10:27:14  -136.990755c -5.96  -3.52
iter:  27 10:28:32  -136.991405c -6.22  -3.62
iter:  28 10:29:49  -136.990798c -5.80  -3.69
iter:  29 10:31:07  -136.990854c -6.27  -3.77
iter:  30 10:32:24  -136.990635c -6.65  -3.95
iter:  31 10:33:41  -136.991006c -6.73  -4.03c
iter:  32 10:34:58  -136.990287c -6.52  -4.08c
iter:  33 10:36:16  -136.990726c -6.80  -3.92
iter:  34 10:37:32  -136.990698c -7.09  -4.30c
iter:  35 10:38:48  -136.990836c -7.04  -4.38c
iter:  36 10:40:01  -136.990728c -7.30  -4.45c
iter:  37 10:41:12  -136.990830c -7.78c -4.60c

Converged after 37 iterations.

Dipole moment: (-157.460951, -0.278128, 0.047434) |e|*Ang

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

Kinetic:       -222.880986
Potential:      +22.312696
External:        +0.000000
XC:             +68.351705
Entropy (-ST):   -2.611475
Local:           -3.468508
--------------------------
Free energy:   -138.296568
Extrapolated:  -136.990830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36620    1.48321
  0   358     -0.34755    1.40859
  0   359     -0.34026    1.37779
  0   360     -0.30547    1.21983

  1   357     -0.31223    1.25178
  1   358     -0.29877    1.18775
  1   359     -0.28240    1.10772
  1   360     -0.26100    1.00114


Fermi level: -0.26077

No gap

Forces in eV/Ang:
  0 Pd    0.16044    0.07694    0.23673
  1 Pd    0.09120   -0.05717    0.46909
  2 Pd   -0.08649   -0.13120    0.06073
  3 Pd   -0.17371    0.26771   -0.14010
  4 Pd    0.11802    0.01042   -0.18910
  5 Au    0.20526    0.33501   -0.81743
  6 Pd   -0.14990    0.14398   -0.26223
  7 Pd   -0.08933    0.23680   -0.12509
  8 Pd    0.09289    0.29255    0.01050
  9 Au   -0.23536    0.28377    0.05637
 10 Pd    0.12159    0.12602    0.09327
 11 Au    0.24415   -0.05439    0.61051
 12 Pd   -0.12043   -0.11083   -0.05182
 13 Pd   -0.01251    0.19025    0.05887
 14 Pd   -0.05560    0.02518    0.30454
 15 Pd   -0.16019   -0.07042    0.00717
 16 Pd   -0.02638   -0.11588    0.24373
 17 Au    0.08735   -0.26455    0.20148
 18 Pd    0.09205   -0.15410    0.29932
 19 Pd    0.14377   -0.10780    0.42241
 20 Pd    0.04758   -0.01351   -0.15509
 21 Pd    0.03413   -0.02869   -0.09717
 22 Pd   -0.07767    0.07028   -0.49881
 23 Pd   -0.12003   -0.01171   -0.33344
 24 Pd   -0.00255   -0.15693    0.44210
 25 Au   -0.03641   -0.10657   -0.17810
 26 Pd   -0.08883    0.14902   -0.22124
 27 Au    0.24951   -0.19675   -0.51599
 28 Au   -0.21947   -0.24464   -0.89097
 29 Pd    0.05059   -0.21575   -0.33768
 30 Pd    0.00583    0.02216    0.12263
 31 Pd   -0.08422   -0.14869   -0.01322
 32 Au    0.03381   -0.02853    0.03396
 33 Pd   -0.15011   -0.29961    0.04609
 34 Pd    0.02057   -0.24611    0.31589
 35 Pd    0.09123   -0.16417   -0.16861
 36 Pd   -0.00196   -0.01477   -0.02914
 37 Au    0.02025    0.03739   -0.05628
 38 Au   -0.19349    0.14600    0.14973
 39 Pd    0.04464    0.18010    0.32589
 40 Pd    0.24433    0.15622    0.26898
 41 Pd    0.01841   -0.08247    0.25543
 42 Pd    0.06599    0.02606    0.39806
 43 Pd   -0.07111    0.05380    0.36253
 44 Pd   -0.14212   -0.01665    0.09934
 45 Pd    0.06901    0.05975    0.01371
 46 Pd    0.01068    0.11400   -0.30927
 47 Pd   -0.06401    0.03628   -0.48710

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296930    0.007694   10.023673    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085192    2.192928   10.046909    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579457    4.017730   10.825460    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775549    1.858975   10.805376    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.292688    3.665450   11.619864    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.506226    1.499264   11.557031    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958675    3.312365   12.431937    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169546    1.123003   12.445651    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699803    2.960782   13.278596    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.871791    0.761259   13.283183    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395452    2.577688   14.106260    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.612522    0.361002   14.157984    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064029    2.187562   14.911137    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279635    0.019025   14.922206    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787361    1.834722   15.766160    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572088    4.023807   15.736424    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483062    1.454175   16.579466    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.289621    3.637953   16.575241    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187684    1.083912   17.404411    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988042    3.287188   17.416720    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900086    0.731531   18.178358    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693927    2.928658   18.184149    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580340    0.373469   18.963372    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371290    2.563915   18.979909    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871003    4.381597   10.044210    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.662803    6.585278    9.982190    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169596    8.443042   10.797263    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.408243    6.209819   10.767788    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.849311    8.037235   11.549676    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.081131    5.841479   11.605005    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564620    7.697473   12.470423    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760430    5.481743   12.456837    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.284267    7.325964   13.280943    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.470689    5.100211   13.282156    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975722    6.937765   14.128522    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187602    4.747314   14.080072    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666248    6.594458   14.913406    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.873283    4.401029   14.910691    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.363943    6.244094   15.750679    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182943    8.446149   15.768296    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.100505    5.878675   16.581991    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.873099    8.053451   16.580636    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775450    5.499218   17.414285    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556926    7.700638   17.410732    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471488    5.128507   18.203800    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.287787    7.334792   18.195237    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.179547    4.775131   18.982326    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.967264    6.966004   18.964543    ( 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 10:43:06  -154.049072  -1.28
iter:   2 10:44:22  -225.927500  -0.82  -1.65
iter:   3 10:45:39  -145.853738  -1.47  -1.29
iter:   4 10:46:55  -139.036379  -1.97  -1.90
iter:   5 10:48:12  -138.054557  -2.74  -2.21
iter:   6 10:49:28  -137.963555  -2.70  -2.34
iter:   7 10:50:45  -137.696411c -2.94  -2.31
iter:   8 10:52:01  -137.431407  -3.81  -2.44
iter:   9 10:53:18  -137.405586c -3.73  -2.70
iter:  10 10:54:34  -137.390295c -3.82  -2.80
iter:  11 10:55:51  -137.384958c -4.43  -2.95
iter:  12 10:57:08  -137.385504c -4.72  -3.03
iter:  13 10:58:26  -137.387590c -4.95  -3.01
iter:  14 10:59:44  -137.377261c -4.41  -3.08
iter:  15 11:01:03  -137.377590c -4.93  -3.33
iter:  16 11:02:20  -137.377293c -5.37  -3.46
iter:  17 11:03:38  -137.377206c -5.13  -3.59
iter:  18 11:04:56  -137.377383c -5.52  -3.70
iter:  19 11:06:13  -137.377095c -5.67  -3.78
iter:  20 11:07:31  -137.377280c -5.88  -3.51
iter:  21 11:08:48  -137.376647c -6.31  -3.85
iter:  22 11:10:07  -137.376479c -6.28  -4.04c
iter:  23 11:11:26  -137.376416c -6.70  -4.18c
iter:  24 11:12:43  -137.376390c -6.82  -4.26c
iter:  25 11:14:00  -137.376259c -6.92  -4.30c
iter:  26 11:15:18  -137.377019c -6.87  -4.29c
iter:  27 11:16:35  -137.376453c -6.96  -4.12c
iter:  28 11:17:53  -137.376488c -7.34  -4.68c
iter:  29 11:19:10  -137.376496c -7.64c -4.86c

Converged after 29 iterations.

Dipole moment: (-155.605820, -1.686747, 0.056666) |e|*Ang

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

Kinetic:       -230.565807
Potential:      +28.793301
External:        +0.000000
XC:             +69.152923
Entropy (-ST):   -2.608246
Local:           -3.452791
--------------------------
Free energy:   -138.680619
Extrapolated:  -137.376496

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37336    1.48153
  0   358     -0.35484    1.40732
  0   359     -0.33949    1.34137
  0   360     -0.31470    1.22764

  1   357     -0.31905    1.24814
  1   358     -0.30694    1.19049
  1   359     -0.28577    1.08679
  1   360     -0.26795    0.99794


Fermi level: -0.26837

No gap

Forces in eV/Ang:
  0 Pd    0.10782   -0.07272    0.11525
  1 Pd    0.02814   -0.02649    0.14395
  2 Pd   -0.00216    0.06475   -0.04955
  3 Pd    0.00622    0.01949   -0.00084
  4 Pd   -0.01716    0.10636   -0.16208
  5 Au   -0.14566   -0.03323   -0.25949
  6 Pd   -0.04419    0.06658    0.07649
  7 Pd   -0.11834    0.03392    0.06255
  8 Pd    0.05940   -0.17289    0.01390
  9 Au    0.23806   -0.02249   -0.02250
 10 Pd   -0.03764    0.00640   -0.02285
 11 Au   -0.14099    0.06433   -0.23392
 12 Pd   -0.00957    0.03470    0.08418
 13 Pd    0.10452    0.07118    0.08059
 14 Pd   -0.04918    0.04241    0.02726
 15 Pd   -0.00566   -0.01747    0.08054
 16 Pd    0.06592   -0.00773    0.06946
 17 Au    0.09556    0.03303   -0.07171
 18 Pd    0.05583   -0.10391    0.23908
 19 Pd    0.07796   -0.02420    0.21779
 20 Pd   -0.00430    0.03086    0.04895
 21 Pd   -0.00145    0.05162    0.01950
 22 Pd   -0.07258    0.04501   -0.16799
 23 Pd   -0.08699   -0.01236   -0.09641
 24 Pd    0.01812   -0.05809    0.13181
 25 Au    0.13602   -0.11060   -0.07066
 26 Pd   -0.04458    0.01361   -0.06040
 27 Au    0.06419   -0.09667   -0.23544
 28 Au   -0.10320    0.14052   -0.22221
 29 Pd   -0.06329    0.02016   -0.18547
 30 Pd   -0.09726    0.03044   -0.03744
 31 Pd   -0.03915    0.11165   -0.00539
 32 Au    0.03136   -0.06883   -0.05231
 33 Pd    0.06376    0.00379   -0.04395
 34 Pd   -0.01658    0.11284   -0.03044
 35 Pd   -0.02992    0.00221    0.05017
 36 Pd    0.01932   -0.05211    0.06130
 37 Au   -0.07343   -0.11875    0.15074
 38 Au    0.01733   -0.04441    0.05748
 39 Pd    0.00432    0.03417    0.04242
 40 Pd    0.00336   -0.09891   -0.04068
 41 Pd    0.05723   -0.08828    0.01195
 42 Pd    0.08784   -0.04602    0.22261
 43 Pd    0.01276   -0.02051    0.25104
 44 Pd   -0.06331    0.01039    0.04395
 45 Pd   -0.03995    0.00986    0.06847
 46 Pd   -0.02222    0.08876   -0.15304
 47 Pd   -0.02809    0.04871   -0.13989

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313398    0.000699   10.042726    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090586    2.188487   10.074558    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577278    4.022566   10.820878    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772435    1.867254   10.802164    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.293255    3.678412   11.596264    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.493349    1.502728   11.507816    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950056    3.323532   12.435268    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153397    1.132322   12.450360    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708976    2.946586   13.280494    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895059    0.764869   13.281741    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393647    2.581252   14.105596    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.601068    0.367493   14.143545    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060209    2.189254   14.920062    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291868    0.031770   14.933160    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780239    1.840357   15.776186    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567853    4.020152   15.746224    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490366    1.450676   16.593194    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.302999    3.636031   16.571132    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196411    1.068051   17.439676    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000566    3.281896   17.452170    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900628    0.734925   18.180772    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694511    2.934199   18.184325    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569927    0.380417   18.932185    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358212    2.562175   18.960963    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873115    4.371158   10.069806    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.678275    6.569672    9.969777    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.162287    8.447981   10.785120    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.421468    6.193878   10.728146    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.832083    8.048621   11.503290    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074680    5.839100   11.575305    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553108    7.701609   12.468664    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753874    5.491805   12.455898    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.288771    7.317092   13.275435    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.474987    5.094010   13.277918    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974195    6.945806   14.131894    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186046    4.743932   14.082332    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668517    6.587892   14.920096    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.864944    4.387646   14.927485    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.361720    6.242020   15.760885    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.184453    8.454239   15.780611    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.106334    5.870306   16.583096    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880358    8.041053   16.587739    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787430    5.494288   17.449771    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556874    7.699377   17.448832    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.460753    5.129381   18.211266    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284538    7.337300   18.203737    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.177125    4.788287   18.957139    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.962480    6.972640   18.936980    ( 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 11:21:02  -142.665844  -1.81
iter:   2 11:22:19  -173.560233  -1.36  -1.90
iter:   3 11:23:37  -140.617930  -1.92  -1.52
iter:   4 11:24:54  -137.800998  -2.44  -2.12
iter:   5 11:26:11  -137.599131  -3.25  -2.54
iter:   6 11:27:28  -137.644489c -3.52  -2.68
iter:   7 11:28:46  -137.509511c -3.91  -2.63
iter:   8 11:30:03  -137.507762c -4.49  -2.94
iter:   9 11:31:20  -137.498985c -4.27  -2.97
iter:  10 11:32:38  -137.494557c -4.68  -3.15
iter:  11 11:33:55  -137.493136c -5.01  -3.26
iter:  12 11:35:12  -137.491796c -5.38  -3.35
iter:  13 11:36:29  -137.491655c -4.92  -3.44
iter:  14 11:37:47  -137.491740c -5.56  -3.68
iter:  15 11:39:07  -137.491257c -5.73  -3.77
iter:  16 11:40:24  -137.491635c -5.93  -3.63
iter:  17 11:41:42  -137.490984c -6.17  -3.98
iter:  18 11:42:59  -137.491183c -6.37  -4.09c
iter:  19 11:44:16  -137.491121c -6.68  -4.16c
iter:  20 11:45:33  -137.491102c -6.82  -4.26c
iter:  21 11:46:51  -137.490989c -6.97  -4.40c
iter:  22 11:48:09  -137.491263c -7.22  -4.48c
iter:  23 11:49:26  -137.491063c -7.41c -4.38c

Converged after 23 iterations.

Dipole moment: (-156.205636, -2.082449, 0.060909) |e|*Ang

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

Kinetic:       -233.509472
Potential:      +31.113261
External:        +0.000000
XC:             +69.662638
Entropy (-ST):   -2.597665
Local:           -3.458657
--------------------------
Free energy:   -138.789895
Extrapolated:  -137.491063

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38020    1.47528
  0   358     -0.36216    1.40251
  0   359     -0.34676    1.33606
  0   360     -0.32530    1.23772

  1   357     -0.32598    1.24092
  1   358     -0.31525    1.18976
  1   359     -0.29157    1.07358
  1   360     -0.27539    0.99281


Fermi level: -0.27683

No gap

Forces in eV/Ang:
  0 Pd    0.04872   -0.08994    0.03606
  1 Pd   -0.00583   -0.00332    0.03136
  2 Pd    0.00945    0.05587   -0.02037
  3 Pd    0.00355   -0.00645    0.00049
  4 Pd   -0.06142    0.00713   -0.07740
  5 Au   -0.05427   -0.03049   -0.11556
  6 Pd    0.00189    0.00035    0.20170
  7 Pd   -0.02587   -0.01673    0.14365
  8 Pd    0.00574    0.00379   -0.00498
  9 Au   -0.05310   -0.04425   -0.04009
 10 Pd   -0.05984   -0.03814   -0.06009
 11 Au    0.05085   -0.01514   -0.09334
 12 Pd    0.05131   -0.02380    0.05905
 13 Pd   -0.02089   -0.03809    0.05884
 14 Pd    0.02659   -0.03771    0.00379
 15 Pd    0.03571   -0.00153    0.02508
 16 Pd    0.04554   -0.02845   -0.16632
 17 Au    0.03022   -0.01457   -0.05458
 18 Pd    0.01083    0.00117    0.14688
 19 Pd    0.00737   -0.00338    0.13786
 20 Pd   -0.00228    0.01843    0.07688
 21 Pd   -0.01246    0.02949    0.05823
 22 Pd   -0.07636    0.03389    0.02658
 23 Pd   -0.02783    0.02896   -0.00501
 24 Pd    0.02228    0.00074    0.00476
 25 Au    0.08096   -0.04045   -0.00724
 26 Pd   -0.02725   -0.02361    0.03457
 27 Au    0.00927   -0.00217   -0.11402
 28 Au    0.01340    0.01264   -0.15369
 29 Pd   -0.03065    0.08854   -0.07426
 30 Pd   -0.04910   -0.00058   -0.01973
 31 Pd   -0.02989    0.09387    0.07985
 32 Au   -0.02220    0.01999   -0.07213
 33 Pd    0.02882    0.06955   -0.04785
 34 Pd    0.00809    0.02302   -0.07342
 35 Pd   -0.01593    0.05684   -0.00360
 36 Pd    0.00191    0.01137    0.06238
 37 Au    0.01185    0.00391    0.07112
 38 Au    0.01724    0.01010    0.01267
 39 Pd    0.00616   -0.03416   -0.04155
 40 Pd   -0.00578   -0.05360   -0.13121
 41 Pd    0.06969   -0.02140   -0.17737
 42 Pd    0.02320   -0.02856    0.09820
 43 Pd    0.04548   -0.04186    0.11166
 44 Pd    0.02575   -0.00062    0.02990
 45 Pd   -0.03403   -0.02029    0.04658
 46 Pd   -0.04841    0.05149   -0.03828
 47 Pd   -0.02922    0.03871    0.01129

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328404   -0.014040   10.057720    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092798    2.185694   10.094609    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576889    4.031071   10.816801    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769960    1.872296   10.799555    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285952    3.684618   11.574097    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.482664    1.503147   11.463819    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945425    3.329423   12.462562    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142481    1.136001   12.471340    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714333    2.944510   13.280638    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.894274    0.762873   13.276054    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385672    2.578511   14.097748    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.606260    0.367343   14.130798    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064776    2.185418   14.931427    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293578    0.033291   14.946410    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780656    1.837469   15.783741    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569641    4.017788   15.753704    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499433    1.444091   16.577433    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.313425    3.630532   16.563807    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202306    1.060433   17.477403    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007984    3.278249   17.489934    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900999    0.738738   18.191068    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693317    2.940272   18.191679    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554212    0.388668   18.918671    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347913    2.565486   18.949442    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877082    4.365578   10.085003    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.695476    6.556724    9.962074    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154650    8.448075   10.783023    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.430499    6.185322   10.691175    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.825003    8.052411   11.454246    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068306    5.848555   11.549686    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541676    7.703375   12.466413    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746204    5.507579   12.466732    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.287730    7.316157   13.263375    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479247    5.098421   13.269927    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974952    6.949742   14.125988    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184096    4.749015   14.081002    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669659    6.586780   14.931285    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.863557    4.383325   14.943607    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.361339    6.244117   15.768205    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186371    8.454386   15.782843    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.110274    5.860990   16.567621    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893289    8.032313   16.567927    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.796095    5.488562   17.481672    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.562591    7.693484   17.483311    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.458757    5.129468   18.219447    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279129    7.336008   18.213826    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.169408    4.801916   18.938687    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.955805    6.981109   18.922836    ( 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 11:51:20  -138.895887  -2.04
iter:   2 11:52:37  -145.547550  -2.02  -2.17
iter:   3 11:53:54  -138.489226  -2.39  -1.86
iter:   4 11:55:12  -137.602550  -3.20  -2.33
iter:   5 11:56:28  -137.597850  -3.62  -2.88
iter:   6 11:57:46  -137.562485c -4.11  -2.84
iter:   7 11:59:03  -137.557319c -4.44  -3.10
iter:   8 12:00:21  -137.556694c -4.56  -3.21
iter:   9 12:01:39  -137.555694c -4.93  -3.32
iter:  10 12:02:56  -137.559298c -5.14  -3.36
iter:  11 12:04:14  -137.553740c -5.10  -3.33
iter:  12 12:05:31  -137.553340c -5.40  -3.65
iter:  13 12:06:49  -137.553512c -5.92  -3.71
iter:  14 12:08:06  -137.553170c -5.96  -3.84
iter:  15 12:09:23  -137.553717c -5.91  -3.90
iter:  16 12:10:41  -137.553289c -6.48  -4.04c
iter:  17 12:11:59  -137.553531c -6.65  -4.02c
iter:  18 12:13:16  -137.553444c -6.76  -4.13c
iter:  19 12:14:34  -137.553368c -6.87  -4.23c
iter:  20 12:15:52  -137.553396c -7.13  -4.31c
iter:  21 12:17:09  -137.553244c -6.95  -4.39c
iter:  22 12:18:27  -137.553538c -7.34  -4.39c
iter:  23 12:19:44  -137.553345c -7.53c -4.42c

Converged after 23 iterations.

Dipole moment: (-155.447454, -1.575632, 0.062644) |e|*Ang

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

Kinetic:       -237.038425
Potential:      +33.960098
External:        +0.000000
XC:             +70.267082
Entropy (-ST):   -2.583326
Local:           -3.450437
--------------------------
Free energy:   -138.845008
Extrapolated:  -137.553345

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39166    1.47470
  0   358     -0.37171    1.39386
  0   359     -0.35659    1.32815
  0   360     -0.33760    1.24097

  1   357     -0.33729    1.23952
  1   358     -0.32924    1.20125
  1   359     -0.30136    1.06451
  1   360     -0.28436    0.97960


Fermi level: -0.28844

No gap

Forces in eV/Ang:
  0 Pd   -0.00817   -0.02848   -0.01075
  1 Pd   -0.01801    0.01454    0.01569
  2 Pd   -0.00386    0.01120    0.01072
  3 Pd   -0.02181   -0.00562    0.01351
  4 Pd   -0.01883   -0.04794    0.01335
  5 Au    0.02618   -0.03081   -0.00485
  6 Pd    0.00576    0.01007    0.07900
  7 Pd   -0.03496   -0.00876    0.05869
  8 Pd   -0.03658    0.05155   -0.01445
  9 Au   -0.02063   -0.03890   -0.01648
 10 Pd   -0.00205    0.01326   -0.07200
 11 Au    0.00273   -0.02308   -0.13724
 12 Pd    0.02651   -0.02553    0.07633
 13 Pd   -0.00594   -0.08249    0.04028
 14 Pd    0.05086   -0.05568   -0.02751
 15 Pd    0.05244    0.01708   -0.01903
 16 Pd    0.01496   -0.00744   -0.07120
 17 Au   -0.01602   -0.03598   -0.03801
 18 Pd   -0.02072    0.04685    0.03281
 19 Pd   -0.04073    0.01860    0.03220
 20 Pd   -0.00078   -0.02899    0.02888
 21 Pd    0.01730   -0.01867    0.04273
 22 Pd   -0.03179    0.01750    0.03288
 23 Pd   -0.00536    0.02390    0.01304
 24 Pd   -0.00480    0.02799    0.00014
 25 Au    0.00959    0.00337    0.00794
 26 Pd    0.01213   -0.00864    0.02711
 27 Au    0.00097    0.01102   -0.03497
 28 Au    0.06567   -0.02134   -0.05758
 29 Pd    0.01311    0.01992    0.00812
 30 Pd   -0.00561   -0.01068   -0.01225
 31 Pd   -0.01155    0.03365    0.04125
 32 Au   -0.07480    0.01453   -0.02413
 33 Pd   -0.00552    0.07551   -0.01576
 34 Pd    0.00673    0.00451   -0.11689
 35 Pd   -0.03137    0.03111   -0.04922
 36 Pd    0.02726   -0.00770    0.02983
 37 Au    0.07235    0.02713    0.05258
 38 Au    0.01987    0.00178   -0.03347
 39 Pd    0.00434   -0.05357   -0.02293
 40 Pd   -0.00529    0.02549   -0.05511
 41 Pd    0.01463    0.00603   -0.07077
 42 Pd   -0.04314    0.02037    0.00436
 43 Pd    0.00127    0.00013    0.02415
 44 Pd    0.06361   -0.02072    0.01380
 45 Pd    0.01568   -0.00950    0.01160
 46 Pd   -0.03579    0.01711    0.03406
 47 Pd   -0.02031    0.02574    0.00985

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.332755   -0.021579   10.062176    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091712    2.186379   10.105033    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575889    4.034696   10.816889    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.765917    1.874066   10.800165    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282230    3.681249   11.568007    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.482605    1.500155   11.446611    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943903    3.333595   12.478572    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133461    1.137159   12.483772    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711935    2.949532   13.279025    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.893958    0.758257   13.272623    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383724    2.580337   14.086736    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.606636    0.365010   14.109294    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068528    2.181310   14.944839    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294670    0.024675   14.955907    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786438    1.830308   15.783432    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576110    4.018971   15.753992    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504147    1.441131   16.566945    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.315295    3.624007   16.557106    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202045    1.062774   17.494410    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005969    3.279102   17.507088    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901116    0.736121   18.197043    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695470    2.939724   18.198677    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545360    0.393655   18.915483    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343248    2.569071   18.945863    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877531    4.366539   10.092081    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.702173    6.552362    9.959682    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.153607    8.447818   10.784271    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.434550    6.182685   10.673143    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.829652    8.051434   11.429309    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067983    5.852480   11.541192    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537141    7.702893   12.464314    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742145    5.516283   12.474247    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.278309    7.316711   13.257078    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479704    5.107992   13.265748    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975833    6.951767   14.110341    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179522    4.753464   14.074279    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673759    6.584689   14.938308    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871758    4.384372   14.955864    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.363282    6.244754   15.766840    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.187598    8.448685   15.782360    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.111514    5.861612   16.557756    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898821    8.029610   16.555844    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.793828    5.489477   17.493924    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.563817    7.692213   17.498968    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.465124    5.126847   18.224046    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279774    7.334904   18.218522    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.162827    4.808813   18.935694    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.951056    6.987130   18.916968    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:21:36  -137.760486  -2.58
iter:   2 12:22:54  -137.857092  -3.07  -2.62
iter:   3 12:24:12  -138.068593c -3.31  -2.51
iter:   4 12:25:30  -137.584459  -3.87  -2.42
iter:   5 12:26:48  -137.581160  -4.61  -3.22
iter:   6 12:28:06  -137.578157c -4.67  -3.29
iter:   7 12:29:24  -137.576890c -4.96  -3.44
iter:   8 12:30:42  -137.576499c -5.36  -3.55
iter:   9 12:32:00  -137.578890c -5.34  -3.66
iter:  10 12:33:19  -137.575725c -5.64  -3.61
iter:  11 12:34:37  -137.576110c -5.87  -3.66
iter:  12 12:35:54  -137.576009c -6.28  -4.02c
iter:  13 12:37:11  -137.575994c -6.29  -4.10c
iter:  14 12:38:28  -137.575989c -6.43  -4.28c
iter:  15 12:39:45  -137.575917c -6.92  -4.39c
iter:  16 12:41:02  -137.575858c -7.11  -4.44c
iter:  17 12:42:20  -137.576150c -7.26  -4.46c
iter:  18 12:43:36  -137.575856c -7.28  -4.32c
iter:  19 12:44:53  -137.575880c -7.62c -4.64c

Converged after 19 iterations.

Dipole moment: (-155.189026, -0.900509, 0.059102) |e|*Ang

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

Kinetic:       -238.669848
Potential:      +35.282430
External:        +0.000000
XC:             +70.542782
Entropy (-ST):   -2.576672
Local:           -3.442908
--------------------------
Free energy:   -138.864216
Extrapolated:  -137.575880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39761    1.47556
  0   358     -0.37743    1.39380
  0   359     -0.36177    1.32569
  0   360     -0.34339    1.24128

  1   357     -0.34398    1.24405
  1   358     -0.33639    1.20805
  1   359     -0.30669    1.06255
  1   360     -0.28771    0.96772


Fermi level: -0.29417

No gap

Forces in eV/Ang:
  0 Pd   -0.00693    0.00265   -0.02327
  1 Pd   -0.01806    0.00774    0.02923
  2 Pd   -0.00225   -0.02192    0.02226
  3 Pd   -0.00686   -0.00721    0.02577
  4 Pd   -0.00589   -0.01137    0.01652
  5 Au    0.00172    0.00240    0.01029
  6 Pd    0.00332   -0.01046    0.03706
  7 Pd    0.01819   -0.01563    0.02046
  8 Pd   -0.02300    0.03185   -0.01182
  9 Au   -0.03732   -0.01049   -0.01045
 10 Pd   -0.00389    0.00421   -0.02312
 11 Au    0.02034   -0.00367   -0.06057
 12 Pd    0.02932   -0.01446    0.03675
 13 Pd   -0.03204   -0.02191    0.02426
 14 Pd    0.03804   -0.02215   -0.00479
 15 Pd    0.03239   -0.00239    0.00734
 16 Pd   -0.01474   -0.01811   -0.04385
 17 Au   -0.00997    0.01301   -0.00971
 18 Pd   -0.00868    0.01531    0.01084
 19 Pd   -0.01285    0.01137    0.00019
 20 Pd   -0.01740    0.00057   -0.01346
 21 Pd   -0.00890   -0.00027   -0.00769
 22 Pd    0.00283    0.00269    0.01482
 23 Pd    0.00704    0.00776    0.01941
 24 Pd   -0.01214    0.02375    0.01413
 25 Au   -0.00461    0.00153   -0.00687
 26 Pd    0.02162    0.00084    0.02608
 27 Au    0.02141   -0.01243   -0.00205
 28 Au    0.02351    0.00076   -0.03528
 29 Pd   -0.00422    0.00064    0.01679
 30 Pd    0.01650   -0.01275   -0.01382
 31 Pd    0.00601   -0.00894    0.00704
 32 Au   -0.02782    0.02760   -0.02344
 33 Pd   -0.02427    0.02458   -0.02078
 34 Pd   -0.00933   -0.01608   -0.06024
 35 Pd    0.01586    0.00251   -0.01184
 36 Pd    0.00371    0.01968    0.01819
 37 Au    0.01380    0.01345    0.04000
 38 Au    0.02373   -0.02437    0.02026
 39 Pd    0.01010   -0.02635   -0.00465
 40 Pd   -0.01145    0.01244   -0.02138
 41 Pd    0.00906    0.01692   -0.04212
 42 Pd   -0.00946    0.00386   -0.00027
 43 Pd    0.00123   -0.00285    0.00920
 44 Pd    0.01885    0.00179   -0.01409
 45 Pd   -0.00769    0.00952   -0.00955
 46 Pd   -0.01164   -0.00514    0.02293
 47 Pd   -0.00662    0.00469    0.00952

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.334713   -0.024602   10.061863    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089100    2.187351   10.115076    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575121    4.033242   10.819754    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.763406    1.874204   10.803912    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279887    3.679621   11.566188    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.481500    1.499767   11.438054    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943229    3.334217   12.490500    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131979    1.135860   12.491891    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708570    2.954770   13.276893    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.889722    0.755358   13.269655    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382036    2.581573   14.079528    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.609283    0.364161   14.092133    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074053    2.177858   14.955470    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291040    0.019612   14.963679    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793463    1.825042   15.783524    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582763    4.018651   15.756131    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504246    1.437031   16.557261    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.315661    3.623670   16.552988    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201461    1.064471   17.505036    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004527    3.280586   17.516150    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898591    0.735811   18.197504    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694758    2.940155   18.200018    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.541750    0.396360   18.914306    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.341633    2.571364   18.946058    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876170    4.369512   10.098509    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.705275    6.549731    9.956850    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.155734    8.448138   10.787755    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.440151    6.178697   10.663344    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.833227    8.052187   11.411561    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066545    5.854114   11.538187    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536991    7.701173   12.461372    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741075    5.518968   12.478024    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.271532    7.320424   13.250758    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.476715    5.114450   13.260732    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974641    6.950710   14.096476    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180307    4.755253   14.070599    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675741    6.586550   14.944091    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.875709    4.385665   14.967341    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.367306    6.241243   15.770396    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189651    8.443488   15.782302    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.110663    5.862667   16.550856    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.902898    8.030171   16.545337    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.792862    5.489749   17.501170    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564657    7.691033   17.508944    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469141    5.126388   18.224148    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278346    7.336073   18.219506    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.158587    4.811548   18.935873    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.948040    6.990446   18.914379    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:46:45  -137.671403  -2.90
iter:   2 12:48:02  -138.874680  -3.11  -2.76
iter:   3 12:49:18  -137.603136  -3.45  -2.22
iter:   4 12:50:36  -137.588219  -4.28  -3.07
iter:   5 12:51:52  -137.585845c -4.92  -3.38
iter:   6 12:53:11  -137.584660c -5.09  -3.47
iter:   7 12:54:28  -137.583907c -5.22  -3.62
iter:   8 12:55:45  -137.583934c -5.68  -3.74
iter:   9 12:56:59  -137.583816c -5.74  -3.88
iter:  10 12:58:09  -137.583998c -6.05  -4.08c
iter:  11 12:59:26  -137.583765c -6.50  -4.17c
iter:  12 13:00:36  -137.584061c -6.65  -4.25c
iter:  13 13:01:47  -137.583685c -6.70  -4.30c
iter:  14 13:02:57  -137.583738c -6.97  -4.52c
iter:  15 13:04:08  -137.583795c -7.42c -4.64c

Converged after 15 iterations.

Dipole moment: (-155.050342, -0.510111, 0.057063) |e|*Ang

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

Kinetic:       -239.429457
Potential:      +35.904971
External:        +0.000000
XC:             +70.669100
Entropy (-ST):   -2.572848
Local:           -3.441985
--------------------------
Free energy:   -138.870219
Extrapolated:  -137.583795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40041    1.47507
  0   358     -0.38091    1.39619
  0   359     -0.36414    1.32323
  0   360     -0.34685    1.24379

  1   357     -0.34759    1.24728
  1   358     -0.34047    1.21358
  1   359     -0.30992    1.06405
  1   360     -0.28854    0.95726


Fermi level: -0.29709

No gap

Forces in eV/Ang:
  0 Pd    0.00219    0.00625   -0.00774
  1 Pd   -0.00624    0.00566    0.01660
  2 Pd   -0.00722   -0.00297    0.00461
  3 Pd   -0.01140    0.01054    0.00938
  4 Pd    0.00411   -0.00291    0.02756
  5 Au    0.01938   -0.00105    0.01994
  6 Pd    0.00130   -0.00185    0.00575
  7 Pd   -0.00415   -0.00298   -0.00154
  8 Pd   -0.01157    0.00633    0.01771
  9 Au    0.00537    0.00385    0.02320
 10 Pd    0.01140    0.00962    0.00299
 11 Au   -0.00955    0.00417   -0.02510
 12 Pd   -0.00044   -0.01144    0.01791
 13 Pd    0.00338   -0.00369    0.00769
 14 Pd    0.01399   -0.00188   -0.01454
 15 Pd   -0.00038   -0.00065   -0.00911
 16 Pd   -0.00697    0.00237    0.01212
 17 Au    0.00177   -0.01182    0.01336
 18 Pd   -0.01702    0.01008   -0.01218
 19 Pd   -0.00784    0.00663   -0.01062
 20 Pd   -0.00285    0.00449   -0.02146
 21 Pd   -0.00256   -0.00275   -0.01625
 22 Pd    0.00938   -0.00187   -0.00448
 23 Pd    0.00188   -0.00303   -0.00086
 24 Pd   -0.01321    0.00393    0.01394
 25 Au    0.00707   -0.00949   -0.00462
 26 Pd    0.00076    0.00051   -0.00807
 27 Au   -0.00171   -0.00314    0.00290
 28 Au    0.00942   -0.00985   -0.00889
 29 Pd    0.00593   -0.00792    0.02223
 30 Pd    0.01693   -0.01142   -0.02746
 31 Pd    0.00486   -0.00835   -0.00594
 32 Au   -0.01285   -0.01444    0.02336
 33 Pd   -0.00062    0.00283    0.00978
 34 Pd   -0.00414   -0.00816   -0.01769
 35 Pd    0.00057   -0.00066   -0.00285
 36 Pd    0.00550    0.00508   -0.00072
 37 Au    0.01062    0.00319    0.00917
 38 Au    0.00187    0.00406   -0.02102
 39 Pd   -0.00311   -0.00705   -0.00987
 40 Pd    0.00482    0.01955    0.02221
 41 Pd   -0.00795    0.00212   -0.00028
 42 Pd   -0.00113    0.01233   -0.00136
 43 Pd   -0.00740    0.00287   -0.00164
 44 Pd   -0.00912    0.00177    0.00075
 45 Pd   -0.00151    0.01011   -0.00013
 46 Pd    0.00377   -0.00563    0.01266
 47 Pd   -0.00061    0.00051   -0.00804

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.147    34.147   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    120.080   120.080   1.0% |
Hamiltonian:                                22.595     0.088   0.0% |
 Atomic:                                     6.079     4.479   0.0% |
  XC Correction:                             1.600     1.600   0.0% |
 Calculate atomic Hamiltonians:             10.395    10.395   0.1% |
 Communicate:                                0.257     0.257   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 5.723     5.723   0.0% |
LCAO initialization:                       123.742     0.479   0.0% |
 LCAO eigensolver:                           8.492     0.002   0.0% |
  Calculate projections:                     0.065     0.065   0.0% |
  DenseAtomicCorrection:                     0.048     0.048   0.0% |
  Distribute overlap matrix:                 0.752     0.752   0.0% |
  Orbital Layouts:                           0.559     0.559   0.0% |
  Potential matrix:                          7.025     7.025   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                             113.066   113.066   1.0% |
 Set positions (LCAO WFS):                   1.705     0.425   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.877     0.877   0.0% |
  ST tci:                                    0.320     0.320   0.0% |
  mktci:                                     0.079     0.079   0.0% |
PWDescriptor:                                1.004     1.004   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                               11231.904   731.448   6.3% |--|
 Davidson:                                9195.053  1898.357  16.4% |------|
  Apply H:                                 867.809   855.965   7.4% |--|
   HMM T:                                   11.844    11.844   0.1% |
  Subspace diag:                          1543.301     0.036   0.0% |
   calc_h_matrix:                         1096.151   255.344   2.2% ||
    Apply H:                               840.807   828.767   7.2% |--|
     HMM T:                                 12.040    12.040   0.1% |
   diagonalize:                             43.211    43.211   0.4% |
   rotate_psi:                             403.903   403.903   3.5% ||
  calc. matrices:                         3361.576  1668.911  14.4% |-----|
   Apply H:                               1692.665  1669.142  14.4% |-----|
    HMM T:                                  23.523    23.523   0.2% |
  diagonalize:                             717.528   717.528   6.2% |-|
  rotate_psi:                              806.483   806.483   7.0% |--|
 Density:                                  822.712     0.008   0.0% |
  Atomic density matrices:                   2.096     2.096   0.0% |
  Mix:                                     295.568   295.568   2.6% ||
  Multipole moments:                         0.155     0.155   0.0% |
  Pseudo density:                          524.885   524.877   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              449.578     2.091   0.0% |
  Atomic:                                   70.815    32.694   0.3% |
   XC Correction:                           38.121    38.121   0.3% |
  Calculate atomic Hamiltonians:           243.596   243.596   2.1% ||
  Communicate:                               0.058     0.058   0.0% |
  Poisson:                                   1.114     1.114   0.0% |
  XC 3D grid:                              131.903   131.903   1.1% |
 Orthonormalize:                            33.113     0.003   0.0% |
  calc_s_matrix:                             5.519     5.519   0.0% |
  inverse-cholesky:                          0.730     0.730   0.0% |
  projections:                              18.470    18.470   0.2% |
  rotate_psi_s:                              8.391     8.391   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      55.862    55.862   0.5% |
-------------------------------------------------------------------
Total:                                             11589.370 100.0%

Memory usage: 1.33 GiB
Date: Fri Mar 24 13:04:27 2023
