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

User:   lacmarco@node028.cluster
Date:   Fri Mar 24 14:10:46 2023
Arch:   x86_64
Pid:    64664
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: -10001714.413917

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: 222.00 MiB
  Calculator: 698.01 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: 607.70 MiB
      Arrays psit_nG: 278.47 MiB
      Eigensolver: 310.93 MiB
      Projections: 2.89 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: 549
Number of bands in calculation: 438
Number of valence electrons: 723
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 14:14:32  -177.706510
iter:   2 14:15:55  -167.008553  -1.33  -1.21
iter:   3 14:17:13  -181.182945  -1.39  -1.27
iter:   4 14:18:29  -163.107311  -1.24  -1.23
iter:   5 14:19:45  -150.784296  -0.65  -1.33
iter:   6 14:21:13  -143.304628  -1.69  -1.72
iter:   7 14:22:43  -139.792171  -2.09  -1.82
iter:   8 14:23:52  -138.742141  -2.25  -1.86
iter:   9 14:25:03  -143.942554  -2.08  -1.94
iter:  10 14:26:26  -137.874897  -2.44  -1.83
iter:  11 14:27:52  -137.923551  -2.81  -2.10
iter:  12 14:29:21  -137.914888c -2.86  -2.16
iter:  13 14:30:59  -137.593955c -3.41  -2.19
iter:  14 14:32:59  -137.540695  -3.36  -2.30
iter:  15 14:34:24  -137.545160c -2.89  -2.39
iter:  16 14:35:50  -137.543073c -3.55  -2.55
iter:  17 14:37:17  -137.390243c -3.71  -2.52
iter:  18 14:38:51  -137.376290c -3.82  -2.87
iter:  19 14:40:35  -137.371047c -4.29  -3.01
iter:  20 14:41:52  -137.369661c -4.62  -3.06
iter:  21 14:43:05  -137.372185c -4.73  -3.10
iter:  22 14:44:24  -137.370148c -4.79  -3.10
iter:  23 14:45:52  -137.367666c -5.12  -3.26
iter:  24 14:47:21  -137.367226c -5.58  -3.44
iter:  25 14:48:52  -137.367637c -5.44  -3.53
iter:  26 14:50:12  -137.367097c -5.89  -3.59
iter:  27 14:51:28  -137.367289c -5.87  -3.72
iter:  28 14:52:50  -137.367441c -5.67  -3.79
iter:  29 14:54:13  -137.367073c -6.43  -3.89
iter:  30 14:55:24  -137.367247c -6.60  -3.93
iter:  31 14:56:47  -137.367161c -6.38  -4.01c
iter:  32 14:58:11  -137.367077c -6.46  -4.12c
iter:  33 14:59:24  -137.367131c -7.03  -4.23c
iter:  34 15:00:48  -137.367089c -7.60c -4.28c

Converged after 34 iterations.

Dipole moment: (-156.662523, 0.794860, 0.002530) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -226.936482
Potential:      +22.498724
External:        +0.000000
XC:             +72.105171
Entropy (-ST):   -2.743602
Local:           -3.662700
--------------------------
Free energy:   -138.738890
Extrapolated:  -137.367089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.36488    1.52872
  0   360     -0.34719    1.46204
  0   361     -0.33267    1.40307
  0   362     -0.31947    1.34639

  1   359     -0.30520    1.28212
  1   360     -0.28870    1.20452
  1   361     -0.27216    1.12413
  1   362     -0.25708    1.04934


Fermi level: -0.24721

No gap

Forces in eV/Ang:
  0 Pd    0.03100    0.01447    0.45699
  1 Pd    0.16614   -0.12813    0.38050
  2 Pd   -0.25165   -0.05594    0.07171
  3 Pd   -0.00932    0.00339    0.18899
  4 Au   -0.02988   -0.24965   -0.78677
  5 Pd   -0.16972   -0.07447   -0.26055
  6 Pd    0.19716   -0.06442   -0.17510
  7 Pd    0.03685   -0.04016   -0.18781
  8 Pd    0.07034    0.01233   -0.12041
  9 Pd   -0.04277    0.07245   -0.19571
 10 Pd   -0.20085   -0.05663    0.18967
 11 Pd    0.03706    0.07759   -0.10245
 12 Pd    0.01953   -0.01294   -0.09384
 13 Au    0.08079    0.12161   -0.30484
 14 Au   -0.03849    0.02023   -0.00277
 15 Pd    0.17128    0.04987   -0.13055
 16 Pd    0.07707    0.18982    0.19808
 17 Pd   -0.10879   -0.22243    0.24074
 18 Pd    0.16225    0.16066    0.39738
 19 Pd   -0.10809   -0.25023    0.42194
 20 Pd   -0.03079   -0.06601   -0.01239
 21 Pd    0.13552   -0.09274    0.03596
 22 Pd   -0.13260    0.16419   -0.31166
 23 Pd   -0.06942    0.08737   -0.47792
 24 Pd    0.11355   -0.04002    0.50010
 25 Pd   -0.07105   -0.04963    0.44287
 26 Pd    0.03365    0.13429    0.10672
 27 Au    0.01244    0.12739   -0.45387
 28 Pd    0.00319    0.09186   -0.37181
 29 Pd    0.23056    0.12076   -0.49541
 30 Pd   -0.20767    0.09330   -0.13772
 31 Pd    0.03209   -0.03925   -0.18704
 32 Pd   -0.00860    0.19586   -0.02963
 33 Pd   -0.31974   -0.05069    0.25545
 34 Au    0.23271    0.26536   -0.20541
 35 Au   -0.12482   -0.20261    0.10025
 36 Pd    0.06033   -0.15511   -0.41561
 37 Pd    0.21811   -0.21138   -0.30640
 38 Pd   -0.12845   -0.11678   -0.02665
 39 Pd   -0.12053    0.14818    0.10329
 40 Au   -0.16658   -0.00987    0.49079
 41 Pd    0.01742    0.15914    0.20206
 42 Au    0.14353   -0.21407    0.73470
 43 Au    0.09858    0.05755    0.82513
 44 Pd    0.20123   -0.20211   -0.00758
 45 Pd    0.09603    0.03427    0.03334
 46 Pd   -0.20134   -0.01589   -0.34619
 47 Pd   -0.13746    0.22092   -0.22019

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283986    0.001447   10.045699    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092686    2.185833   10.038050    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.562942    4.025256   10.826558    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791988    1.832543   10.838286    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.277898    3.639443   11.560096    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468728    1.458316   11.612719    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.993381    3.291525   12.440650    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.182163    1.095307   12.439379    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697548    2.932760   13.265506    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891050    0.740126   13.257976    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363208    2.559423   14.115900    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591812    0.374200   14.086688    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078025    2.197351   14.906935    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.288965    0.012161   14.885836    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.789072    1.834227   15.735429    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605235    4.035836   15.722652    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493406    1.484746   16.574900    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.270007    3.642165   16.579167    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194703    1.115389   17.414218    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962856    3.272945   17.416674    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892249    0.726281   18.192627    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704066    2.922253   18.197463    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574846    0.382860   18.982087    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376350    2.573823   18.965460    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882613    4.393288   10.050010    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659339    6.590972   10.044287    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181844    8.441569   10.830059    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.384536    6.242233   10.774000    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871577    8.070884   11.601593    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.099128    5.875130   11.589232    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543271    7.704588   12.444388    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.772060    5.492688   12.439456    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280026    7.348403   13.274583    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.453726    5.125103   13.303092    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.996936    6.988912   14.076392    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.165997    4.743470   14.106958    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672477    6.580424   14.874759    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.893069    4.376152   14.885679    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370448    6.217816   15.733041    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166426    8.442957   15.746035    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.059414    5.862066   16.604172    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.873001    8.077613   16.575299    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.783205    5.475206   17.447950    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.573895    7.701012   17.456992    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.505823    5.109961   18.193108    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290489    7.332244   18.197200    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.158345    4.762142   18.978634    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.959919    6.984467   18.991234    ( 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 15:03:29  -147.977380  -1.29
iter:   2 15:04:45  -177.066300  -1.21  -1.77
iter:   3 15:05:47  -142.911131  -1.65  -1.48
iter:   4 15:06:51  -139.112598  -2.25  -1.94
iter:   5 15:07:58  -138.530345  -2.64  -2.19
iter:   6 15:09:11  -137.924147  -3.33  -2.24
iter:   7 15:10:21  -137.831516  -3.19  -2.56
iter:   8 15:11:31  -137.798120c -3.84  -2.67
iter:   9 15:12:46  -137.782146c -3.70  -2.79
iter:  10 15:13:49  -137.780666c -4.27  -2.95
iter:  11 15:15:01  -137.780077c -4.63  -3.00
iter:  12 15:16:08  -137.778645c -4.68  -3.05
iter:  13 15:17:18  -137.777990c -4.77  -3.07
iter:  14 15:18:18  -137.771882c -4.72  -3.17
iter:  15 15:19:22  -137.771509c -5.23  -3.33
iter:  16 15:20:29  -137.771897c -5.53  -3.45
iter:  17 15:21:29  -137.772181c -5.48  -3.44
iter:  18 15:22:34  -137.770732c -5.49  -3.53
iter:  19 15:23:42  -137.772522c -5.44  -3.62
iter:  20 15:24:47  -137.770454c -6.00  -3.61
iter:  21 15:26:20  -137.770499c -6.32  -3.89
iter:  22 15:27:23  -137.770443c -6.42  -3.96
iter:  23 15:28:17  -137.770730c -6.47  -4.05c
iter:  24 15:29:08  -137.770380c -6.75  -3.97
iter:  25 15:29:59  -137.770555c -7.05  -4.17c
iter:  26 15:30:49  -137.770280c -6.99  -4.15c
iter:  27 15:31:55  -137.770382c -6.91  -4.20c
iter:  28 15:33:10  -137.770401c -7.14  -4.44c
iter:  29 15:34:33  -137.770464c -7.56c -4.55c

Converged after 29 iterations.

Dipole moment: (-155.594979, 0.682314, 0.001742) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -231.181957
Potential:      +25.848920
External:        +0.000000
XC:             +72.569420
Entropy (-ST):   -2.738026
Local:           -3.637834
--------------------------
Free energy:   -139.139477
Extrapolated:  -137.770464

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.36999    1.52520
  0   360     -0.35203    1.45714
  0   361     -0.33801    1.39998
  0   362     -0.32091    1.32578

  1   359     -0.30328    1.24489
  1   360     -0.29236    1.19292
  1   361     -0.27647    1.11538
  1   362     -0.26094    1.03823


Fermi level: -0.25329

No gap

Forces in eV/Ang:
  0 Pd   -0.00397    0.03756    0.22042
  1 Pd    0.18129   -0.10740    0.10873
  2 Pd    0.00254   -0.01187    0.03078
  3 Pd    0.05406   -0.04811    0.02384
  4 Au   -0.12025    0.07413   -0.30858
  5 Pd   -0.09219    0.01022   -0.15776
  6 Pd   -0.07514    0.06262    0.04184
  7 Pd   -0.07600    0.09842    0.01206
  8 Pd    0.06345   -0.06699   -0.02509
  9 Pd    0.02182    0.04670   -0.00618
 10 Pd   -0.03642    0.00438   -0.10375
 11 Pd    0.01455    0.07922   -0.00164
 12 Pd    0.00124    0.02615   -0.03093
 13 Au   -0.08586   -0.02991    0.15170
 14 Au    0.02090    0.03294   -0.02271
 15 Pd   -0.05130    0.01988    0.05089
 16 Pd    0.08030   -0.10344   -0.05922
 17 Pd    0.06983   -0.10114   -0.08292
 18 Pd    0.05356   -0.02626    0.19519
 19 Pd    0.02702   -0.09200    0.19763
 20 Pd   -0.04209    0.02032    0.03083
 21 Pd   -0.00165   -0.04015   -0.00524
 22 Pd   -0.11572    0.13905   -0.08132
 23 Pd   -0.02608    0.00545   -0.12310
 24 Pd    0.05306   -0.04299    0.18555
 25 Pd   -0.05641   -0.02622    0.19410
 26 Pd    0.06322   -0.00946    0.00619
 27 Au    0.07364   -0.08833   -0.11315
 28 Pd   -0.03362    0.07586   -0.27790
 29 Pd   -0.02822    0.03852   -0.18961
 30 Pd   -0.05492    0.01259   -0.02698
 31 Pd   -0.05748    0.03268   -0.00095
 32 Pd    0.03294   -0.11550   -0.07187
 33 Pd    0.08113   -0.02343   -0.16896
 34 Au   -0.06023   -0.04926    0.03775
 35 Au    0.01738    0.02189   -0.14152
 36 Pd   -0.01943    0.04247    0.12204
 37 Pd   -0.00322    0.06920    0.03533
 38 Pd   -0.08973    0.08225    0.02741
 39 Pd   -0.04148   -0.00276    0.00534
 40 Au    0.16810   -0.07212   -0.22117
 41 Pd    0.14256   -0.09445   -0.08066
 42 Au    0.04447   -0.08118    0.25704
 43 Au    0.09828    0.00486    0.28064
 44 Pd    0.06235   -0.02896   -0.00354
 45 Pd   -0.06025    0.08831    0.06143
 46 Pd   -0.13509   -0.04828   -0.02776
 47 Pd   -0.05575    0.17893   -0.00992

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284188    0.006363   10.082808    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118550    2.169850   10.059797    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.557666    4.022562   10.831916    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798394    1.826733   10.845398    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.262525    3.642968   11.504882    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453683    1.457913   11.587637    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.988566    3.297755   12.441880    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173685    1.106455   12.436685    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706871    2.924839   13.259764    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892770    0.747447   13.252876    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.354295    2.558702   14.107420    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594415    0.385614   14.084214    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078611    2.200263   14.901069    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280257    0.011202   14.897624    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.790774    1.838706   15.732590    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602762    4.039375   15.725978    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504940    1.476307   16.572054    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276134    3.624855   16.574368    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204858    1.115743   17.446917    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.963761    3.256135   17.450216    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886416    0.727301   18.196123    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706872    2.915283   18.197620    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557747    0.403515   18.965221    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371619    2.576429   18.939792    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891625    4.387141   10.083809    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650861    6.586662   10.077861    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190324    8.443393   10.833185    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.393820    6.234257   10.750083    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867535    8.082204   11.559345    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.100795    5.882523   11.555039    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.531943    7.708199   12.438030    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765741    5.495814   12.435188    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283864    7.338622   13.265134    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.456551    5.121111   13.288095    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.994735    6.988778   14.076450    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.165352    4.741649   14.091872    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671439    6.582176   14.880461    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.897517    4.379924   14.883199    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.356620    6.225284   15.735803    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158677    8.445909   15.748982    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076278    5.853025   16.588012    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890826    8.069592   16.569917    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.791831    5.460523   17.495703    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.588106    7.702884   17.509639    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.517917    5.101931   18.192506    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285250    7.343807   18.205454    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.137351    4.755883   18.967553    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.950048    7.011259   18.985132    ( 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 15:37:03  -141.008704  -1.84
iter:   2 15:38:38  -155.858531  -1.65  -2.01
iter:   3 15:40:16  -139.763831  -2.09  -1.69
iter:   4 15:41:44  -138.186673  -2.71  -2.17
iter:   5 15:43:09  -137.979256  -3.26  -2.53
iter:   6 15:44:44  -137.946569c -3.89  -2.71
iter:   7 15:46:01  -137.910472c -4.21  -2.82
iter:   8 15:47:39  -137.904280c -4.36  -3.00
iter:   9 15:48:58  -137.904458c -4.39  -3.11
iter:  10 15:50:25  -137.902782c -4.93  -3.20
iter:  11 15:51:55  -137.900367c -5.12  -3.25
iter:  12 15:53:27  -137.899702c -5.13  -3.37
iter:  13 15:54:46  -137.901170c -5.06  -3.52
iter:  14 15:56:08  -137.898255c -5.60  -3.32
iter:  15 15:57:29  -137.897938c -6.02  -3.69
iter:  16 15:58:51  -137.898549c -5.83  -3.75
iter:  17 16:00:13  -137.897846c -6.10  -3.64
iter:  18 16:01:35  -137.897765c -6.12  -3.93
iter:  19 16:02:51  -137.897631c -6.56  -4.11c
iter:  20 16:04:12  -137.898070c -6.50  -4.09c
iter:  21 16:05:33  -137.897795c -6.82  -4.12c
iter:  22 16:06:53  -137.897805c -6.90  -4.34c
iter:  23 16:08:17  -137.897843c -7.19  -4.42c
iter:  24 16:09:32  -137.897838c -7.55c -4.44c

Converged after 24 iterations.

Dipole moment: (-155.957355, 0.763592, 0.000343) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -232.631809
Potential:      +26.886325
External:        +0.000000
XC:             +72.869429
Entropy (-ST):   -2.724482
Local:           -3.659543
--------------------------
Free energy:   -139.260079
Extrapolated:  -137.897838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.37965    1.52740
  0   360     -0.36167    1.45946
  0   361     -0.34671    1.39849
  0   362     -0.32518    1.30423

  1   359     -0.30983    1.23307
  1   360     -0.29996    1.18589
  1   361     -0.28437    1.10967
  1   362     -0.26764    1.02647


Fermi level: -0.26234

No gap

Forces in eV/Ang:
  0 Pd    0.01574    0.00162    0.05422
  1 Pd    0.13534   -0.06042   -0.00399
  2 Pd    0.02025    0.00153   -0.03410
  3 Pd    0.03523   -0.00924   -0.04215
  4 Au   -0.00875    0.01892   -0.14405
  5 Pd   -0.02165    0.02522   -0.08562
  6 Pd   -0.09941    0.05797    0.10750
  7 Pd   -0.07813    0.06391    0.15524
  8 Pd   -0.01616    0.01575    0.02123
  9 Pd    0.00535   -0.02698    0.04509
 10 Pd    0.05198    0.03923   -0.13931
 11 Pd   -0.03045   -0.03439   -0.05233
 12 Pd   -0.01631    0.00373    0.03094
 13 Au   -0.00244   -0.03193    0.09239
 14 Au    0.00175   -0.01364    0.02335
 15 Pd   -0.03030    0.01023    0.02870
 16 Pd    0.02618   -0.09641   -0.11082
 17 Pd    0.10424    0.01877   -0.19924
 18 Pd    0.01319   -0.04687    0.08556
 19 Pd    0.03774    0.01048    0.08917
 20 Pd   -0.00384    0.01935   -0.00519
 21 Pd   -0.02511   -0.01142   -0.01333
 22 Pd   -0.07796    0.07917    0.00902
 23 Pd   -0.02428   -0.03037    0.02561
 24 Pd    0.02336   -0.06116   -0.00723
 25 Pd    0.00193   -0.02621    0.00655
 26 Pd    0.01285   -0.05354   -0.00822
 27 Au    0.01777   -0.00480   -0.07772
 28 Pd   -0.05537    0.01402   -0.07634
 29 Pd   -0.04215    0.02318   -0.06756
 30 Pd    0.01233   -0.00151    0.13126
 31 Pd   -0.05650    0.05554    0.18329
 32 Pd   -0.03355   -0.03440   -0.04127
 33 Pd    0.06737    0.02309   -0.10716
 34 Au   -0.03190    0.02286   -0.08831
 35 Au   -0.03726    0.01888   -0.14072
 36 Pd   -0.01730    0.03024    0.13447
 37 Pd   -0.00870    0.04889    0.09260
 38 Pd    0.03096    0.01979    0.01560
 39 Pd    0.01014   -0.02894   -0.01196
 40 Au    0.05998   -0.05483   -0.07181
 41 Pd    0.08920   -0.08815   -0.08159
 42 Au   -0.01591    0.01307    0.13523
 43 Au   -0.00768   -0.01932    0.15942
 44 Pd   -0.00001    0.02164   -0.00521
 45 Pd    0.05105   -0.02836    0.01882
 46 Pd   -0.02299    0.03030   -0.03992
 47 Pd   -0.06047    0.07690   -0.03943

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287138    0.008858   10.113014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.152524    2.152083   10.073561    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.555063    4.020894   10.829883    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806363    1.822942   10.844500    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.254370    3.643843   11.448649    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.441705    1.460592   11.560338    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973990    3.308388   12.456528    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158618    1.120389   12.456894    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709238    2.924155   13.258964    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893709    0.747340   13.254968    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.355795    2.563663   14.085055    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591315    0.386135   14.073667    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076610    2.201867   14.902091    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277400    0.007584   14.912500    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791209    1.838745   15.734978    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599465    4.043126   15.729955    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514855    1.460586   16.556546    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293243    3.617437   16.544997    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213392    1.110912   17.479295    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968444    3.247255   17.483845    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882968    0.729784   18.196599    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706067    2.909323   18.196132    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.536744    0.426624   18.955227    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364930    2.574050   18.926367    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900570    4.374582   10.103761    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.646640    6.580127   10.099042    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.196303    8.437773   10.834714    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.400594    6.231995   10.721770    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857352    8.090361   11.524786    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.098222    5.890870   11.523443    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526222    7.710777   12.453721    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754844    5.505136   12.459086    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280157    7.332003   13.254422    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.463630    5.122305   13.268913    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.992167    6.995983   14.059950    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.157576    4.740961   14.065289    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669185    6.585391   14.897747    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.901087    4.386066   14.892158    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.353852    6.229799   15.738984    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155330    8.444750   15.749811    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.090200    5.840665   16.577116    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912245    8.054889   16.557925    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.794974    5.453435   17.546743    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.594207    7.701488   17.567718    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.525767    5.099096   18.191346    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.292307    7.344712   18.212256    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.122252    4.757739   18.951920    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.934680    7.037365   18.973414    ( 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 16:11:44  -138.879346  -1.94
iter:   2 16:13:12  -142.436279  -2.24  -2.28
iter:   3 16:14:26  -139.008634  -2.55  -1.98
iter:   4 16:15:42  -138.009451  -3.25  -2.29
iter:   5 16:17:04  -138.002069  -3.66  -2.87
iter:   6 16:18:33  -137.980571c -4.24  -2.89
iter:   7 16:19:56  -137.974605c -4.40  -3.04
iter:   8 16:21:27  -137.972963c -4.42  -3.18
iter:   9 16:22:52  -137.971887c -4.87  -3.35
iter:  10 16:24:16  -137.977619c -5.08  -3.42
iter:  11 16:25:42  -137.971182c -5.20  -3.28
iter:  12 16:26:53  -137.970371c -5.19  -3.62
iter:  13 16:28:12  -137.970454c -5.82  -3.70
iter:  14 16:29:57  -137.970221c -5.98  -3.84
iter:  15 16:31:27  -137.970186c -6.01  -3.94
iter:  16 16:32:43  -137.970308c -6.15  -4.11c
iter:  17 16:34:04  -137.970227c -6.72  -4.18c
iter:  18 16:35:13  -137.970213c -6.94  -4.13c
iter:  19 16:36:21  -137.970390c -7.07  -4.27c
iter:  20 16:37:24  -137.970243c -7.00  -4.30c
iter:  21 16:38:27  -137.970293c -7.13  -4.41c
iter:  22 16:39:34  -137.970321c -7.47c -4.55c

Converged after 22 iterations.

Dipole moment: (-156.589234, 0.888760, -0.000102) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -234.932473
Potential:      +28.682905
External:        +0.000000
XC:             +73.282702
Entropy (-ST):   -2.708211
Local:           -3.649349
--------------------------
Free energy:   -139.324426
Extrapolated:  -137.970321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.38971    1.52149
  0   360     -0.37559    1.46822
  0   361     -0.35719    1.39341
  0   362     -0.33133    1.27893

  1   359     -0.32258    1.23809
  1   360     -0.30793    1.16792
  1   361     -0.29540    1.10645
  1   362     -0.27574    1.00855


Fermi level: -0.27403

No gap

Forces in eV/Ang:
  0 Pd    0.03785   -0.01515   -0.02144
  1 Pd    0.03008   -0.02398   -0.01240
  2 Pd    0.00912    0.04660   -0.03074
  3 Pd   -0.01138    0.02606   -0.02311
  4 Au    0.07603   -0.02895   -0.05451
  5 Pd    0.04032    0.00852    0.00650
  6 Pd   -0.01811   -0.00792    0.04850
  7 Pd    0.00122    0.01267    0.07208
  8 Pd   -0.06192    0.05842    0.04003
  9 Pd   -0.05191    0.01432    0.02575
 10 Pd    0.00377    0.01093   -0.07981
 11 Pd   -0.00703   -0.01741   -0.04975
 12 Pd    0.02270   -0.01204    0.08167
 13 Au    0.02599   -0.02746    0.08311
 14 Au    0.00281   -0.03909    0.01302
 15 Pd    0.02829   -0.00659   -0.01018
 16 Pd   -0.00123    0.00627   -0.06887
 17 Pd    0.00366    0.02313   -0.07210
 18 Pd   -0.03789   -0.02360   -0.02588
 19 Pd    0.00980    0.06279   -0.01586
 20 Pd    0.01657    0.01200   -0.03150
 21 Pd   -0.00161    0.03986   -0.02919
 22 Pd   -0.02484   -0.01203    0.03980
 23 Pd    0.00004   -0.00495   -0.00042
 24 Pd    0.00182   -0.02838   -0.04392
 25 Pd    0.03786   -0.02551   -0.02553
 26 Pd   -0.05851   -0.02458   -0.00240
 27 Au   -0.04075    0.02931   -0.03453
 28 Pd    0.01653   -0.03988    0.04073
 29 Pd   -0.02318   -0.03239    0.00672
 30 Pd    0.02525   -0.01993    0.08324
 31 Pd    0.01001    0.00241    0.08572
 32 Pd   -0.06447    0.03642   -0.00629
 33 Pd   -0.01585    0.04619   -0.01493
 34 Au   -0.06870   -0.00383   -0.03017
 35 Au   -0.00132    0.07416   -0.07770
 36 Pd    0.02723   -0.01258    0.11736
 37 Pd   -0.04023    0.01126    0.12226
 38 Pd    0.06139   -0.02440   -0.00342
 39 Pd    0.05690   -0.05288   -0.01196
 40 Au    0.02017    0.00121   -0.06245
 41 Pd   -0.00683   -0.03862   -0.03680
 42 Au   -0.03873    0.05829    0.02688
 43 Au   -0.03700   -0.01181    0.04109
 44 Pd   -0.02462    0.00076   -0.03339
 45 Pd    0.03925   -0.06613   -0.02539
 46 Pd    0.04312    0.02297   -0.02349
 47 Pd   -0.00634   -0.01033   -0.01523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292168    0.008002   10.119741    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.164274    2.144600   10.077100    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.554856    4.025870   10.826632    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806886    1.824841   10.842678    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.260462    3.640617   11.426526    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442838    1.461859   11.553914    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969401    3.309617   12.464374    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155651    1.125185   12.467873    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703338    2.930139   13.262828    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887756    0.750019   13.257511    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.355145    2.565525   14.071492    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590390    0.385588   14.065772    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079151    2.200983   14.911235    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279163    0.003797   14.925665    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791769    1.834616   15.736534    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602304    4.043351   15.729541    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517597    1.458319   16.545960    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296717    3.616810   16.531876    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211464    1.107624   17.485190    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970266    3.251219   17.491254    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883730    0.731624   18.193287    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706259    2.912319   18.192474    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.528560    0.431140   18.956189    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363334    2.573537   18.920745    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.903280    4.368601   10.105985    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.649484    6.575555   10.103556    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191178    8.434401   10.835146    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.397790    6.234384   10.710181    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857414    8.088198   11.519242    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.095544    5.889194   11.515057    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526832    7.709293   12.465017    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753779    5.507077   12.472037    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272334    7.334494   13.250971    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.462689    5.127486   13.262891    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.983551    6.996839   14.053752    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.156091    4.749322   14.050477    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672087    6.584362   14.914504    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.897550    4.388495   14.907466    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.359016    6.228269   15.739326    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160619    8.438760   15.748968    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.096439    5.837956   16.566688    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.916632    8.047382   16.551391    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.791974    5.457411   17.563844    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.592457    7.700165   17.588223    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.525619    5.097575   18.187085    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.297504    7.338328   18.211204    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.122522    4.759987   18.945132    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.930386    7.043320   18.968926    ( 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 16:41:20  -138.129852  -2.69
iter:   2 16:42:28  -140.632520  -2.83  -2.65
iter:   3 16:43:28  -138.014558  -3.19  -2.07
iter:   4 16:44:34  -138.000564  -4.03  -3.04
iter:   5 16:45:44  -137.995206c -4.78  -3.21
iter:   6 16:46:42  -137.994594c -4.89  -3.34
iter:   7 16:47:38  -137.993178c -4.97  -3.41
iter:   8 16:48:37  -137.992964c -5.39  -3.61
iter:   9 16:49:38  -137.993807c -5.63  -3.65
iter:  10 16:50:30  -137.992180c -5.76  -3.70
iter:  11 16:51:49  -137.992278c -5.85  -3.93
iter:  12 16:53:09  -137.992272c -6.27  -4.07c
iter:  13 16:54:27  -137.992170c -6.55  -4.16c
iter:  14 16:55:39  -137.992174c -6.66  -4.22c
iter:  15 16:56:55  -137.992410c -6.86  -4.31c
iter:  16 16:58:18  -137.992062c -6.91  -4.18c
iter:  17 16:59:48  -137.992146c -7.33  -4.54c
iter:  18 17:01:16  -137.992138c -7.54c -4.64c

Converged after 18 iterations.

Dipole moment: (-156.165577, 1.071422, 0.001455) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -235.691876
Potential:      +29.281065
External:        +0.000000
XC:             +73.404614
Entropy (-ST):   -2.704067
Local:           -3.633908
--------------------------
Free energy:   -139.344171
Extrapolated:  -137.992138

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.39424    1.51851
  0   360     -0.38133    1.46977
  0   361     -0.36163    1.38955
  0   362     -0.33642    1.27770

  1   359     -0.32767    1.23687
  1   360     -0.31174    1.16039
  1   361     -0.30015    1.10348
  1   362     -0.28010    1.00359


Fermi level: -0.27938

No gap

Forces in eV/Ang:
  0 Pd    0.01544    0.00108   -0.02102
  1 Pd    0.00307   -0.01571   -0.02565
  2 Pd    0.02129    0.01480   -0.00499
  3 Pd    0.01262    0.00098    0.01470
  4 Au    0.03890   -0.00085   -0.03093
  5 Pd    0.02215    0.00796    0.00765
  6 Pd    0.01598   -0.00102    0.02215
  7 Pd    0.00564   -0.00716    0.03431
  8 Pd   -0.04494    0.03595    0.01694
  9 Pd   -0.02584    0.00539   -0.00387
 10 Pd    0.00841    0.01550   -0.04573
 11 Pd   -0.01265   -0.01495   -0.03265
 12 Pd   -0.00163    0.00669    0.06172
 13 Au    0.02321   -0.00522    0.04617
 14 Au    0.01619   -0.02189    0.00405
 15 Pd    0.00952   -0.00868   -0.01478
 16 Pd   -0.02526    0.01319   -0.01572
 17 Pd   -0.00137    0.01812   -0.03284
 18 Pd   -0.01278   -0.01250   -0.02333
 19 Pd   -0.00519    0.03148   -0.00931
 20 Pd   -0.00229    0.01344   -0.02631
 21 Pd    0.00522    0.02891   -0.02205
 22 Pd   -0.00762   -0.01158    0.01863
 23 Pd    0.00414    0.00093   -0.00990
 24 Pd   -0.00759   -0.00307   -0.01968
 25 Pd    0.01410   -0.00771   -0.01756
 26 Pd   -0.01618   -0.01864    0.01342
 27 Au   -0.01353   -0.00811   -0.00743
 28 Pd    0.00557   -0.02557    0.04536
 29 Pd   -0.00531   -0.02636   -0.00402
 30 Pd    0.01154   -0.00412    0.03648
 31 Pd   -0.00986   -0.00737    0.04227
 32 Pd   -0.05007    0.04384   -0.00955
 33 Pd   -0.00851    0.01728   -0.00851
 34 Au   -0.00379    0.01143   -0.03631
 35 Au   -0.01613    0.00641   -0.03919
 36 Pd    0.00002   -0.01756    0.07094
 37 Pd   -0.01108   -0.00645    0.07309
 38 Pd    0.04363   -0.02174   -0.00148
 39 Pd    0.02838   -0.02782    0.00041
 40 Au   -0.01660    0.00590   -0.00648
 41 Pd   -0.00517    0.00800   -0.00323
 42 Au   -0.01733    0.03842    0.01527
 43 Au   -0.02320    0.00306    0.02096
 44 Pd   -0.01269   -0.00715   -0.01745
 45 Pd    0.01163   -0.03828   -0.03402
 46 Pd    0.04066    0.00820   -0.02168
 47 Pd    0.00184   -0.02094    0.00067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296625    0.008557   10.123090    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.172813    2.136996   10.076224    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.558136    4.029702   10.825103    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810421    1.824789   10.845257    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267300    3.640088   11.406143    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445090    1.463849   11.549455    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969377    3.311107   12.471853    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154000    1.127309   12.478437    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694502    2.937562   13.266514    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881587    0.752444   13.257366    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.355834    2.569139   14.056878    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587881    0.383829   14.056742    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079545    2.202308   14.924618    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.282767    0.001313   14.940200    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.795063    1.829871   15.737598    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604291    4.042396   15.727436    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515559    1.458077   16.538582    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299236    3.617906   16.519602    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209972    1.104007   17.487621    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970341    3.256076   17.496793    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882795    0.734890   18.187953    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707372    2.917437   18.187314    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.521892    0.433710   18.957813    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362785    2.573591   18.914334    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904067    4.364922   10.107239    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.651842    6.572019   10.105979    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187897    8.429776   10.837997    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.395826    6.232633   10.701668    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857419    8.084488   11.519780    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.093612    5.885093   11.506950    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527796    7.708543   12.475396    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750389    5.507239   12.484691    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.261158    7.341594   13.246672    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.461836    5.131868   13.256725    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.979722    6.999358   14.044548    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.152318    4.752930   14.035829    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672680    6.581392   14.934202    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.894977    4.388977   14.925722    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366978    6.225006   15.739647    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166436    8.432069   15.749045    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.097963    5.836576   16.559759    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.920049    8.044757   16.547433    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.788883    5.463803   17.578904    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.589450    7.700367   17.606159    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.524797    5.095039   18.182549    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.300993    7.330700   18.205978    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.127088    4.761647   18.937447    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.927637    7.045382   18.966564    ( 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 17:02:51  -138.211095  -2.68
iter:   2 17:03:56  -142.405322  -2.61  -2.56
iter:   3 17:05:04  -138.052111  -3.01  -1.97
iter:   4 17:06:19  -138.009290  -3.84  -2.91
iter:   5 17:07:36  -138.004223c -4.71  -3.21
iter:   6 17:08:52  -138.003035c -4.88  -3.32
iter:   7 17:09:59  -138.001814c -4.97  -3.41
iter:   8 17:11:15  -138.001788c -5.35  -3.61
iter:   9 17:12:32  -138.003313c -5.60  -3.69
iter:  10 17:13:40  -138.001243c -5.73  -3.64
iter:  11 17:14:39  -138.001488c -5.83  -3.89
iter:  12 17:16:00  -138.001399c -6.30  -4.01c
iter:  13 17:17:32  -138.001344c -6.56  -4.14c
iter:  14 17:19:03  -138.001247c -6.83  -4.09c
iter:  15 17:20:38  -138.001363c -6.83  -4.30c
iter:  16 17:21:58  -138.001014c -6.84  -4.24c
iter:  17 17:23:19  -138.001172c -7.29  -4.42c
iter:  18 17:24:39  -138.001159c -7.51c -4.60c

Converged after 18 iterations.

Dipole moment: (-155.933787, 1.205307, 0.002828) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -235.841030
Potential:      +29.375575
External:        +0.000000
XC:             +73.452320
Entropy (-ST):   -2.701475
Local:           -3.637287
--------------------------
Free energy:   -139.351897
Extrapolated:  -138.001159

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.39678    1.51639
  0   360     -0.38424    1.46893
  0   361     -0.36398    1.38630
  0   362     -0.33971    1.27853

  1   359     -0.33043    1.23519
  1   360     -0.31398    1.15611
  1   361     -0.30271    1.10070
  1   362     -0.28269    1.00097


Fermi level: -0.28250

No gap

Forces in eV/Ang:
  0 Pd    0.00100   -0.00197   -0.00250
  1 Pd   -0.00118   -0.00949   -0.00287
  2 Pd   -0.00032   -0.00981    0.01503
  3 Pd    0.01061   -0.00373    0.02616
  4 Au    0.02255   -0.01495   -0.00277
  5 Pd    0.01322    0.00619    0.01744
  6 Pd    0.01234   -0.01526   -0.00451
  7 Pd    0.00816    0.00925   -0.00902
  8 Pd   -0.00195    0.00622    0.00458
  9 Pd   -0.00998    0.00948    0.00419
 10 Pd   -0.01338   -0.00746   -0.00481
 11 Pd    0.01417    0.00906   -0.00320
 12 Pd    0.00479    0.00366    0.01336
 13 Au   -0.01985    0.01288    0.00743
 14 Au   -0.00169   -0.00462   -0.01733
 15 Pd    0.00831   -0.00325   -0.01934
 16 Pd   -0.00889    0.01778    0.00313
 17 Pd   -0.02435    0.00122    0.00879
 18 Pd   -0.00640    0.00209   -0.01764
 19 Pd   -0.00163    0.00357   -0.01111
 20 Pd   -0.00263   -0.00085   -0.01027
 21 Pd    0.00384    0.00837   -0.00994
 22 Pd   -0.00332    0.00334    0.00044
 23 Pd    0.00915    0.00384   -0.02306
 24 Pd    0.00414    0.00262    0.00577
 25 Pd   -0.00457    0.00380    0.01359
 26 Pd    0.00944   -0.00837    0.00960
 27 Au    0.00010   -0.00120    0.00525
 28 Pd    0.01310   -0.01177    0.02817
 29 Pd    0.00115   -0.01005    0.00046
 30 Pd   -0.01356   -0.00047   -0.00309
 31 Pd    0.00880   -0.00756   -0.00712
 32 Pd   -0.00392    0.00815    0.00542
 33 Pd   -0.01884    0.00121    0.01384
 34 Au   -0.00130   -0.00590    0.00119
 35 Au    0.00470   -0.00436   -0.00706
 36 Pd    0.00490   -0.00583    0.01028
 37 Pd   -0.00843   -0.00857    0.02368
 38 Pd   -0.00248   -0.01609   -0.01638
 39 Pd    0.01602    0.00354   -0.01000
 40 Au   -0.00833    0.01600   -0.00165
 41 Pd   -0.01898    0.02251    0.01388
 42 Au   -0.00086    0.00950   -0.00086
 43 Au    0.00317    0.01029   -0.00371
 44 Pd    0.00844   -0.00550   -0.01220
 45 Pd   -0.01219   -0.00646   -0.02309
 46 Pd    0.01507   -0.00790   -0.00875
 47 Pd   -0.00380   -0.00843    0.00646

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    47.090    47.090   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    147.116   147.116   1.3% ||
Hamiltonian:                                25.702     0.137   0.0% |
 Atomic:                                     7.291     6.014   0.1% |
  XC Correction:                             1.278     1.278   0.0% |
 Calculate atomic Hamiltonians:             11.682    11.682   0.1% |
 Communicate:                                0.038     0.038   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.068     0.068   0.0% |
 XC 3D grid:                                 6.484     6.484   0.1% |
LCAO initialization:                       132.016     0.312   0.0% |
 LCAO eigensolver:                           6.675     0.003   0.0% |
  Calculate projections:                     0.078     0.078   0.0% |
  DenseAtomicCorrection:                     0.058     0.058   0.0% |
  Distribute overlap matrix:                 0.018     0.018   0.0% |
  Orbital Layouts:                           0.791     0.791   0.0% |
  Potential matrix:                          5.637     5.637   0.0% |
  Sum over cells:                            0.091     0.091   0.0% |
 LCAO to grid:                             123.665   123.665   1.1% |
 Set positions (LCAO WFS):                   1.363     0.316   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.756     0.756   0.0% |
  ST tci:                                    0.231     0.231   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                1.140     1.140   0.0% |
Redistribute:                                0.056     0.056   0.0% |
SCF-cycle:                               11240.864   415.227   3.6% ||
 Davidson:                                9483.877  1752.037  15.0% |-----|
  Apply H:                                 960.610   943.843   8.1% |--|
   HMM T:                                   16.767    16.767   0.1% |
  Subspace diag:                          1674.919     0.045   0.0% |
   calc_h_matrix:                         1251.424   286.877   2.5% ||
    Apply H:                               964.547   945.685   8.1% |--|
     HMM T:                                 18.862    18.862   0.2% |
   diagonalize:                             34.146    34.146   0.3% |
   rotate_psi:                             389.304   389.304   3.3% ||
  calc. matrices:                         3569.284  1670.499  14.3% |-----|
   Apply H:                               1898.785  1865.376  16.0% |-----|
    HMM T:                                  33.409    33.409   0.3% |
  diagonalize:                             814.473   814.473   7.0% |--|
  rotate_psi:                              712.554   712.554   6.1% |-|
 Density:                                  835.913     0.008   0.0% |
  Atomic density matrices:                   2.418     2.418   0.0% |
  Mix:                                     315.133   315.133   2.7% ||
  Multipole moments:                         0.127     0.127   0.0% |
  Pseudo density:                          518.227   518.219   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              473.093     2.613   0.0% |
  Atomic:                                   78.737    49.313   0.4% |
   XC Correction:                           29.424    29.424   0.3% |
  Calculate atomic Hamiltonians:           257.792   257.792   2.2% ||
  Communicate:                               0.214     0.214   0.0% |
  Poisson:                                   1.279     1.279   0.0% |
  XC 3D grid:                              132.458   132.458   1.1% |
 Orthonormalize:                            32.755     0.003   0.0% |
  calc_s_matrix:                             5.810     5.810   0.0% |
  inverse-cholesky:                          0.795     0.795   0.0% |
  projections:                              17.863    17.863   0.2% |
  rotate_psi_s:                              8.284     8.284   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      61.091    61.091   0.5% |
-------------------------------------------------------------------
Total:                                             11655.078 100.0%

Memory usage: 1.36 GiB
Date: Fri Mar 24 17:25:01 2023
