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

User:   lacmarco@node026.cluster
Date:   Fri Mar 24 13:37:02 2023
Arch:   x86_64
Pid:    57570
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.84 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              
             Au     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                PAu            AAu                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     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 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 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 Au     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 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 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 13:40:22  -177.126507
iter:   2 13:41:32  -166.019255  -1.33  -1.21
iter:   3 13:42:34  -176.937863  -1.40  -1.27
iter:   4 13:43:34  -165.772632  -1.17  -1.24
iter:   5 13:44:34  -153.529999  -0.62  -1.33
iter:   6 13:45:34  -143.627925  -1.74  -1.72
iter:   7 13:46:30  -139.585229  -1.99  -1.80
iter:   8 13:47:31  -138.534127  -2.42  -1.84
iter:   9 13:48:31  -138.837741  -2.04  -1.93
iter:  10 13:49:32  -137.920287  -2.48  -2.02
iter:  11 13:50:27  -137.497816  -3.00  -2.12
iter:  12 13:51:27  -137.282832  -3.08  -2.19
iter:  13 13:52:27  -137.170637c -3.11  -2.25
iter:  14 13:53:27  -137.161759c -3.13  -2.30
iter:  15 13:54:27  -137.381828c -3.47  -2.35
iter:  16 13:55:23  -137.009144  -3.03  -2.32
iter:  17 13:56:26  -136.991529  -3.50  -2.59
iter:  18 13:57:45  -136.984530c -4.18  -2.76
iter:  19 13:59:04  -136.979139c -4.25  -2.86
iter:  20 14:00:23  -136.979693c -4.24  -2.97
iter:  21 14:01:43  -136.980095c -4.74  -3.13
iter:  22 14:03:01  -136.982720c -4.90  -3.20
iter:  23 14:04:20  -136.975565c -5.13  -3.13
iter:  24 14:05:40  -136.974218c -5.29  -3.46
iter:  25 14:06:59  -136.973943c -5.52  -3.66
iter:  26 14:08:17  -136.973698c -6.03  -3.75
iter:  27 14:09:55  -136.973705c -6.20  -3.81
iter:  28 14:11:37  -136.973223c -5.98  -3.84
iter:  29 14:12:56  -136.973728c -6.45  -3.79
iter:  30 14:14:16  -136.973239c -6.37  -3.93
iter:  31 14:15:41  -136.973198c -6.70  -4.15c
iter:  32 14:17:07  -136.973195c -6.79  -4.26c
iter:  33 14:18:26  -136.973229c -7.13  -4.24c
iter:  34 14:19:45  -136.973118c -7.23  -4.37c
iter:  35 14:21:03  -136.973343c -7.25  -4.38c
iter:  36 14:22:21  -136.973213c -7.60c -4.41c

Converged after 36 iterations.

Dipole moment: (-156.847450, 0.606634, -0.063824) |e|*Ang

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

Kinetic:       -221.018014
Potential:      +21.023476
External:        +0.000000
XC:             +67.801059
Entropy (-ST):   -2.617402
Local:           -3.471034
--------------------------
Free energy:   -138.281914
Extrapolated:  -136.973213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38035    1.51013
  0   358     -0.36831    1.46422
  0   359     -0.32787    1.29175
  0   360     -0.30455    1.18185

  1   357     -0.31845    1.24812
  1   358     -0.30670    1.19220
  1   359     -0.28170    1.06951
  1   360     -0.26528    0.98752


Fermi level: -0.26777

No gap

Forces in eV/Ang:
  0 Pd    0.12973   -0.03236    0.33559
  1 Pd    0.14849   -0.13459    0.37036
  2 Pd   -0.11318    0.07649   -0.07024
  3 Pd   -0.07426   -0.03819    0.00182
  4 Au   -0.00395    0.03644   -0.63252
  5 Pd   -0.08668   -0.04199   -0.39949
  6 Pd   -0.11348   -0.03054   -0.24219
  7 Pd    0.09003    0.03464   -0.04378
  8 Au    0.13841   -0.15131   -0.15127
  9 Pd   -0.05758   -0.00233   -0.20631
 10 Pd    0.10300   -0.07300   -0.01333
 11 Pd    0.02042    0.01423    0.03695
 12 Pd   -0.05944   -0.07997   -0.19370
 13 Pd   -0.00492   -0.01554   -0.09552
 14 Pd   -0.17444   -0.05703   -0.04954
 15 Pd    0.00419    0.34588   -0.09847
 16 Au    0.22418   -0.24787   -0.25012
 17 Au    0.21830    0.14964    0.11281
 18 Pd    0.21442   -0.10218    0.41121
 19 Pd    0.01865   -0.05991    0.39799
 20 Pd   -0.19782   -0.03695    0.02715
 21 Au   -0.35851    0.41976    0.50614
 22 Au   -0.04500   -0.26955    0.27962
 23 Pd    0.09828    0.09447   -0.10353
 24 Pd    0.09250   -0.02892    0.44989
 25 Pd    0.01709   -0.12357    0.33390
 26 Pd    0.00222    0.04282    0.10897
 27 Pd    0.00192    0.05622   -0.02873
 28 Pd   -0.15752    0.08621   -0.45186
 29 Pd    0.01012    0.11721   -0.40223
 30 Au   -0.03252    0.04278   -0.11410
 31 Pd   -0.05468    0.05001   -0.39678
 32 Pd   -0.00634   -0.08561   -0.11790
 33 Pd    0.10716    0.05945    0.14083
 34 Au    0.04919    0.07871   -0.15327
 35 Pd   -0.16977    0.01272    0.01931
 36 Pd    0.23184    0.05191    0.11236
 37 Au   -0.06441   -0.06649    0.13266
 38 Pd   -0.20982    0.02922   -0.05748
 39 Au   -0.18086    0.16125    0.13725
 40 Pd    0.02659   -0.06587    0.40380
 41 Pd    0.11262   -0.23579    0.11727
 42 Pd    0.03788    0.10165    0.34095
 43 Pd    0.16869   -0.30432    0.24477
 44 Pd    0.03027    0.17930   -0.00506
 45 Pd   -0.00621   -0.04298   -0.02103
 46 Pd   -0.02836    0.12753   -0.33763
 47 Pd   -0.09429   -0.04317   -0.39478

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293859   -0.003236   10.033559    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090921    2.185186   10.037036    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576789    4.038498   10.812363    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785495    1.828385   10.819569    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280490    3.668052   11.575521    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477032    1.461564   11.598824    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962317    3.294914   12.433941    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.187482    1.102787   12.453782    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.704354    2.916396   13.262419    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889569    0.732649   13.256915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393592    2.557786   14.095600    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590149    0.367864   14.100628    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070128    2.190648   14.896949    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280394   -0.001554   14.906768    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775476    1.826501   15.730753    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588526    4.065438   15.725860    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.508118    1.440977   16.530081    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.302716    3.679372   16.566374    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199921    1.089105   17.415600    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975530    3.291977   17.414279    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875545    0.729186   18.196581    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.654662    2.973503   18.244481    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.583607    0.339486   19.041215    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.393120    2.574533   19.002900    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880508    4.394398   10.044989    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668153    6.583578   10.033390    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178701    8.432421   10.830283    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383485    6.235116   10.816514    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855506    8.070319   11.593588    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077084    5.874775   11.598551    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.560785    7.699535   12.446750    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763383    5.501614   12.418482    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280252    7.320255   13.265757    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496416    5.136117   13.291630    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.978584    6.970247   14.081606    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.161502    4.765003   14.098864    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.689628    6.601126   14.927556    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.864817    4.390641   14.929586    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.362310    6.232416   15.729958    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.160393    8.444264   15.749432    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.078731    5.856466   16.595472    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882520    8.038119   16.566820    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772640    5.506777   17.408574    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580906    7.664826   17.398956    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488727    5.148102   18.193360    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280264    7.324519   18.191764    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.175643    4.776484   18.979490    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.964236    6.958059   18.973775    ( 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 14:24:25  -148.735381  -1.44
iter:   2 14:25:46  -207.466090  -0.99  -1.73
iter:   3 14:27:09  -144.631325  -1.60  -1.34
iter:   4 14:28:19  -138.707632  -2.08  -1.94
iter:   5 14:29:33  -137.723693  -2.72  -2.24
iter:   6 14:30:45  -137.667465  -3.45  -2.41
iter:   7 14:31:57  -137.378767c -2.98  -2.44
iter:   8 14:33:09  -137.328750c -4.10  -2.64
iter:   9 14:34:33  -137.298619c -3.80  -2.75
iter:  10 14:36:03  -137.289594c -3.90  -2.91
iter:  11 14:37:28  -137.287822c -4.69  -3.07
iter:  12 14:38:54  -137.285697c -4.78  -3.12
iter:  13 14:40:19  -137.317863c -4.69  -3.20
iter:  14 14:41:43  -137.286253c -4.44  -2.96
iter:  15 14:43:08  -137.284284c -5.32  -3.36
iter:  16 14:44:33  -137.283592c -5.29  -3.55
iter:  17 14:45:57  -137.283298c -5.51  -3.72
iter:  18 14:47:26  -137.283562c -5.77  -3.84
iter:  19 14:48:51  -137.283292c -6.14  -3.89
iter:  20 14:50:15  -137.283824c -6.39  -4.03c
iter:  21 14:51:40  -137.283144c -6.36  -3.89
iter:  22 14:53:05  -137.283244c -6.82  -4.18c
iter:  23 14:54:29  -137.283123c -6.83  -4.27c
iter:  24 14:55:55  -137.283207c -7.10  -4.33c
iter:  25 14:57:20  -137.283169c -7.13  -4.46c
iter:  26 14:58:50  -137.283318c -7.14  -4.57c
iter:  27 15:00:14  -137.283202c -7.55c -4.57c

Converged after 27 iterations.

Dipole moment: (-152.557678, 0.275248, -0.066957) |e|*Ang

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

Kinetic:       -230.025785
Potential:      +28.783861
External:        +0.000000
XC:             +68.733544
Entropy (-ST):   -2.608902
Local:           -3.470371
--------------------------
Free energy:   -138.587653
Extrapolated:  -137.283202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38923    1.51150
  0   358     -0.37234    1.44647
  0   359     -0.33202    1.27171
  0   360     -0.31133    1.17345

  1   357     -0.32358    1.23218
  1   358     -0.31216    1.17749
  1   359     -0.28384    1.03777
  1   360     -0.27424    0.98982


Fermi level: -0.27628

No gap

Forces in eV/Ang:
  0 Pd    0.10281   -0.01505    0.14744
  1 Pd    0.11535   -0.12998    0.11225
  2 Pd    0.01434    0.00743   -0.03129
  3 Pd    0.01220   -0.03304   -0.06246
  4 Au   -0.10145    0.05709   -0.32557
  5 Pd   -0.03230    0.00381   -0.26042
  6 Pd   -0.06023    0.10254    0.08065
  7 Pd   -0.06566    0.03749    0.04869
  8 Au    0.03174    0.02502   -0.01474
  9 Pd   -0.00631   -0.03025   -0.03622
 10 Pd    0.06745    0.03623   -0.13761
 11 Pd   -0.03507   -0.05474   -0.08698
 12 Pd   -0.04788    0.01804   -0.04588
 13 Pd    0.06370   -0.03795   -0.05996
 14 Pd    0.04735    0.01416    0.08804
 15 Pd   -0.01199   -0.04715    0.07453
 16 Au   -0.04925    0.03152    0.17768
 17 Au    0.01233   -0.09345   -0.07554
 18 Pd    0.01870   -0.00589    0.26828
 19 Pd    0.01853   -0.07518    0.22848
 20 Pd    0.03549    0.01745    0.07320
 21 Au    0.00864    0.00744    0.19931
 22 Au   -0.02248    0.01218    0.00310
 23 Pd   -0.06709    0.02391   -0.16622
 24 Pd    0.03331   -0.05208    0.15672
 25 Pd    0.03055   -0.04075    0.08602
 26 Pd    0.00614   -0.02330    0.00556
 27 Pd    0.01268   -0.00270   -0.02577
 28 Pd   -0.06249    0.07149   -0.27806
 29 Pd   -0.04730    0.06415   -0.22088
 30 Au   -0.09886    0.05301    0.08772
 31 Pd   -0.04930    0.01096    0.09137
 32 Pd    0.03248   -0.03371   -0.00667
 33 Pd    0.03307   -0.03344   -0.06423
 34 Au    0.01655   -0.02208   -0.02735
 35 Pd   -0.00848    0.02708   -0.08437
 36 Pd   -0.03413    0.03175   -0.02776
 37 Au   -0.04251    0.03651   -0.00603
 38 Pd    0.05139    0.07034   -0.02193
 39 Au   -0.00257   -0.07510   -0.05864
 40 Pd    0.05160    0.04223   -0.07097
 41 Pd    0.05580   -0.04811   -0.00535
 42 Pd    0.03703    0.02991    0.19876
 43 Pd    0.07947   -0.06126    0.20994
 44 Pd    0.00473    0.01708    0.03113
 45 Pd   -0.03812   -0.01066    0.02789
 46 Pd   -0.03512    0.08124   -0.02416
 47 Pd   -0.07556   -0.00341   -0.11737

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310633   -0.006040   10.061513    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109816    2.164747   10.061313    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575706    4.041459   10.806455    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785148    1.823086   10.811481    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267174    3.676437   11.516623    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470565    1.460965   11.554488    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951514    3.307473   12.438131    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.181277    1.108573   12.458982    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.712097    2.915710   13.256555    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887246    0.728648   13.246819    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405064    2.560601   14.077329    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586114    0.361105   14.090262    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062341    2.190913   14.885923    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288563   -0.006902   14.896468    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777095    1.826859   15.740929    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587073    4.068314   15.732999    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.507548    1.438620   16.546702    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.310013    3.671102   16.559475    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207948    1.085673   17.461266    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978429    3.280622   17.454415    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875009    0.730496   18.206824    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.646441    2.985417   18.283637    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.579505    0.334044   19.048908    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386944    2.580111   18.978550    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887258    4.386860   10.077132    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672578    6.575048   10.053300    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179558    8.430503   10.833848    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385186    6.236230   10.812409    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843259    8.081878   11.545589    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071187    5.886186   11.559294    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.547060    7.707555   12.455201    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755536    5.504345   12.420038    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284318    7.313632   13.261814    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503517    5.133311   13.286935    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.982023    6.969424   14.074048    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155972    4.768862   14.088378    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.691227    6.606615   14.926870    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.857601    4.393662   14.932260    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.363533    6.242339   15.725603    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.155344    8.438687   15.745373    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086145    5.860250   16.596757    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892724    8.025705   16.569180    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778450    5.513323   17.443353    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.595656    7.648912   17.432683    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490132    5.155001   18.197284    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275137    7.322009   18.194848    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.170329    4.790390   18.967540    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.951936    6.956490   18.948195    ( 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 15:02:11  -142.573629  -1.77
iter:   2 15:03:27  -173.017195  -1.36  -1.90
iter:   3 15:04:41  -140.758170  -1.91  -1.52
iter:   4 15:06:05  -137.875611  -2.43  -2.11
iter:   5 15:07:31  -137.519878  -3.13  -2.45
iter:   6 15:08:57  -137.517811c -3.87  -2.65
iter:   7 15:10:20  -137.415454c -3.65  -2.68
iter:   8 15:11:44  -137.409575c -4.39  -2.95
iter:   9 15:13:09  -137.402306c -4.26  -3.02
iter:  10 15:14:32  -137.401489c -4.73  -3.18
iter:  11 15:15:45  -137.399781c -4.97  -3.25
iter:  12 15:16:53  -137.398077c -5.19  -3.32
iter:  13 15:18:00  -137.401199c -4.93  -3.46
iter:  14 15:19:14  -137.398387c -5.36  -3.48
iter:  15 15:20:29  -137.397531c -5.76  -3.45
iter:  16 15:21:42  -137.397481c -5.63  -3.72
iter:  17 15:22:56  -137.397214c -6.14  -3.92
iter:  18 15:24:10  -137.397392c -6.11  -4.03c
iter:  19 15:25:24  -137.397114c -6.19  -4.06c
iter:  20 15:26:37  -137.396998c -6.68  -4.30c
iter:  21 15:27:52  -137.397167c -7.06  -4.29c
iter:  22 15:29:26  -137.397042c -7.14  -4.35c
iter:  23 15:30:44  -137.397135c -7.08  -4.49c
iter:  24 15:31:59  -137.397190c -7.32  -4.70c
iter:  25 15:33:11  -137.397199c -7.68c -4.83c

Converged after 25 iterations.

Dipole moment: (-151.787205, 0.752041, -0.065074) |e|*Ang

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

Kinetic:       -233.965808
Potential:      +31.964407
External:        +0.000000
XC:             +69.367145
Entropy (-ST):   -2.592809
Local:           -3.466539
--------------------------
Free energy:   -138.693604
Extrapolated:  -137.397199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39766    1.50598
  0   358     -0.37958    1.43572
  0   359     -0.33904    1.25827
  0   360     -0.32034    1.16909

  1   357     -0.33142    1.22233
  1   358     -0.32047    1.16974
  1   359     -0.28748    1.00644
  1   360     -0.28406    0.98931


Fermi level: -0.28619

No gap

Forces in eV/Ang:
  0 Pd    0.06080   -0.03065    0.02920
  1 Pd    0.07107   -0.07342    0.00907
  2 Pd   -0.00098   -0.01372   -0.02968
  3 Pd    0.03374    0.01711   -0.03233
  4 Au   -0.00174   -0.00637   -0.16214
  5 Pd   -0.02471    0.02635   -0.13696
  6 Pd   -0.05361    0.05656    0.11661
  7 Pd   -0.05845    0.03917    0.04282
  8 Au   -0.02205    0.00654    0.02561
  9 Pd    0.01958    0.02638    0.02492
 10 Pd   -0.05291   -0.00840   -0.08613
 11 Pd   -0.01886    0.05778   -0.03184
 12 Pd    0.04493   -0.00269    0.08707
 13 Pd   -0.03406    0.05660    0.10002
 14 Pd    0.02855    0.02289    0.05930
 15 Pd   -0.01794   -0.06868    0.06881
 16 Au   -0.01169   -0.03549   -0.02578
 17 Au    0.01937   -0.03032   -0.11801
 18 Pd   -0.00884   -0.02739    0.08331
 19 Pd   -0.00235    0.00500    0.07358
 20 Pd    0.06499   -0.01312    0.03424
 21 Au    0.03876   -0.03758    0.10897
 22 Au   -0.02435    0.02214   -0.01570
 23 Pd   -0.05780    0.04021   -0.03073
 24 Pd    0.01162   -0.05469    0.00256
 25 Pd    0.03524    0.00086    0.00136
 26 Pd   -0.00606   -0.04192   -0.03641
 27 Pd   -0.02948    0.03375   -0.02006
 28 Pd    0.00084   -0.00811   -0.12781
 29 Pd   -0.02495    0.02421   -0.09293
 30 Au   -0.05118   -0.00455    0.05000
 31 Pd   -0.02218    0.03276    0.16724
 32 Pd    0.00138    0.00114   -0.04067
 33 Pd   -0.02342   -0.01085   -0.06443
 34 Au   -0.01206   -0.00155   -0.09056
 35 Pd    0.02107    0.02074   -0.10989
 36 Pd   -0.02980   -0.03406    0.04423
 37 Au    0.01834   -0.01842    0.09425
 38 Pd    0.03936   -0.03759    0.00921
 39 Au    0.06578    0.03062    0.00746
 40 Pd    0.00933   -0.04940   -0.17024
 41 Pd    0.04959    0.05122   -0.06084
 42 Pd    0.02424   -0.04787    0.06446
 43 Pd   -0.00023    0.07505    0.07846
 44 Pd    0.01798   -0.06287    0.01354
 45 Pd    0.00025    0.02505    0.02243
 46 Pd   -0.03882    0.02028    0.02363
 47 Pd   -0.04977    0.02892    0.04459

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327063   -0.011880   10.080091    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.128727    2.145134   10.076150    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573676    4.041550   10.799152    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788898    1.823165   10.803981    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.262151    3.678976   11.463977    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463560    1.463991   11.513729    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938452    3.319668   12.453194    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171855    1.116728   12.466413    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.713507    2.914396   13.256153    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888477    0.730999   13.244085    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402878    2.559418   14.058268    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582237    0.367223   14.082492    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065264    2.189555   14.891982    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286487   -0.000851   14.905955    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779461    1.829524   15.752420    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584029    4.064039   15.744133    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.508643    1.429375   16.545554    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.318294    3.665793   16.541529    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212371    1.079153   17.494922    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979367    3.276521   17.484535    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881551    0.728579   18.215749    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.644342    2.989808   18.319946    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.573945    0.331720   19.053092    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377736    2.589136   18.964115    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892554    4.375924   10.094878    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679451    6.570505   10.064994    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179018    8.424354   10.831316    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381568    6.242235   10.807681    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.836943    8.085954   11.504153    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065637    5.895278   11.526642    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.534389    7.710312   12.463882    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748832    5.510698   12.439405    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285874    7.310310   13.252989    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504085    5.131544   13.277863    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.982158    6.969955   14.056283    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.154789    4.773386   14.069087    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.690584    6.604344   14.934493    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.856828    4.391196   14.948549    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366846    6.240830   15.724622    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.160625    8.443266   15.746833    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090471    5.853598   16.578058    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904983    8.025547   16.562813    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784505    5.510100   17.469501    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.603095    7.650037   17.459196    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493623    5.150774   18.200558    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273272    7.324157   18.198893    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.162476    4.799936   18.962219    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.939152    6.959526   18.940302    ( 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 15:34:57  -139.127703  -2.02
iter:   2 15:36:11  -144.881546  -1.98  -2.13
iter:   3 15:37:25  -138.936024  -2.33  -1.89
iter:   4 15:38:38  -137.534313  -3.10  -2.23
iter:   5 15:39:52  -137.486769  -3.58  -2.81
iter:   6 15:41:04  -137.462262c -4.14  -2.88
iter:   7 15:42:17  -137.457231c -4.45  -3.10
iter:   8 15:43:31  -137.454889c -4.51  -3.19
iter:   9 15:44:44  -137.453555c -4.89  -3.31
iter:  10 15:45:57  -137.453411c -5.17  -3.43
iter:  11 15:47:10  -137.455900c -5.21  -3.55
iter:  12 15:48:23  -137.452350c -5.38  -3.36
iter:  13 15:49:36  -137.452018c -5.88  -3.80
iter:  14 15:50:50  -137.452048c -5.97  -3.87
iter:  15 15:52:02  -137.451642c -6.19  -3.99
iter:  16 15:53:15  -137.451998c -6.29  -4.04c
iter:  17 15:54:27  -137.451801c -6.57  -4.11c
iter:  18 15:55:41  -137.452001c -6.70  -4.14c
iter:  19 15:56:54  -137.451795c -6.91  -4.10c
iter:  20 15:57:52  -137.451813c -7.01  -4.36c
iter:  21 15:58:54  -137.451675c -7.16  -4.46c
iter:  22 15:59:56  -137.451811c -7.52c -4.55c

Converged after 22 iterations.

Dipole moment: (-152.028197, 0.818397, -0.062143) |e|*Ang

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

Kinetic:       -237.181597
Potential:      +34.527070
External:        +0.000000
XC:             +69.963895
Entropy (-ST):   -2.579233
Local:           -3.471563
--------------------------
Free energy:   -138.741428
Extrapolated:  -137.451811

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40434    1.49176
  0   358     -0.38827    1.42847
  0   359     -0.34957    1.25852
  0   360     -0.33001    1.16518

  1   357     -0.34140    1.22001
  1   358     -0.32932    1.16182
  1   359     -0.29555    0.99444
  1   360     -0.29431    0.98824


Fermi level: -0.29667

No gap

Forces in eV/Ang:
  0 Pd    0.00540   -0.01727   -0.03597
  1 Pd    0.03497   -0.01688   -0.03192
  2 Pd   -0.01932    0.00100    0.00430
  3 Pd    0.01946    0.02616    0.01959
  4 Au    0.03573   -0.02038   -0.04775
  5 Pd   -0.00235    0.00646   -0.03371
  6 Pd   -0.00369    0.00710    0.06337
  7 Pd   -0.01823    0.00191    0.04278
  8 Au   -0.06226    0.04040    0.00658
  9 Pd    0.00478    0.03622    0.00706
 10 Pd   -0.05028    0.02544   -0.04288
 11 Pd   -0.01820    0.02981   -0.04364
 12 Pd    0.03244   -0.00171    0.09779
 13 Pd    0.00046    0.00244    0.08437
 14 Pd    0.03425    0.02618    0.05854
 15 Pd    0.01682   -0.07392    0.03786
 16 Au    0.00431    0.04029   -0.02024
 17 Au   -0.00998   -0.03834   -0.05827
 18 Pd   -0.02163    0.01627   -0.01234
 19 Pd   -0.01728    0.02209    0.00753
 20 Pd    0.04593   -0.00544    0.00720
 21 Au    0.02847   -0.06988    0.02803
 22 Au   -0.00643    0.03200   -0.02703
 23 Pd   -0.01560    0.01901   -0.00518
 24 Pd    0.00115   -0.01904   -0.01986
 25 Pd    0.01015   -0.00230   -0.02261
 26 Pd    0.01169   -0.01207   -0.02241
 27 Pd   -0.03778    0.00114   -0.01146
 28 Pd    0.03664   -0.02988   -0.00778
 29 Pd    0.01195   -0.03269   -0.02317
 30 Au   -0.00876    0.02454    0.05385
 31 Pd    0.00322   -0.02198    0.07424
 32 Pd   -0.04355    0.06349    0.00840
 33 Pd   -0.03516   -0.01896   -0.03388
 34 Au   -0.02156    0.03579   -0.05208
 35 Pd    0.00742   -0.01407   -0.09606
 36 Pd   -0.00644   -0.02401    0.07161
 37 Au    0.03361   -0.01898    0.07303
 38 Pd    0.01712   -0.02011    0.00743
 39 Au    0.04914   -0.01109    0.01154
 40 Pd   -0.00762    0.00957   -0.08212
 41 Pd   -0.01182    0.00612   -0.04327
 42 Pd   -0.01208   -0.01546    0.00300
 43 Pd   -0.02853    0.05386    0.00428
 44 Pd    0.02236   -0.04094   -0.01889
 45 Pd    0.03349    0.00223   -0.01846
 46 Pd   -0.02694   -0.01198   -0.01481
 47 Pd   -0.02026    0.00956    0.02403

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.333415   -0.015866   10.083205    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.139911    2.136175   10.078821    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.570037    4.042313   10.797336    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791991    1.826073   10.804300    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.264662    3.677695   11.438065    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460778    1.465274   11.494614    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.933683    3.324280   12.464376    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167173    1.119407   12.474117    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.706654    2.918916   13.255763    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888921    0.736032   13.242632    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397107    2.562595   14.046604    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578642    0.371980   14.074075    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069298    2.188725   14.904698    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286876    0.000177   14.918050    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784042    1.833444   15.763578    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585556    4.054808   15.751904    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.510352    1.431642   16.543098    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.320300    3.659291   16.529629    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212033    1.079234   17.506449    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977570    3.277323   17.497435    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888297    0.727404   18.219706    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.645476    2.984132   18.337304    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.571315    0.333928   19.052211    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373494    2.594559   18.957595    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894864    4.370183   10.100894    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682776    6.567895   10.067698    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180588    8.421411   10.828532    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375833    6.244000   10.804610    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.838761    8.084217   11.487854    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065572    5.894333   11.511145    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.529073    7.715184   12.473373    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746876    5.509517   12.452068    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280636    7.317257   13.251398    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500551    5.128572   13.271482    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.979789    6.975193   14.044079    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.154304    4.772848   14.051020    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.690703    6.601343   14.946256    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.860278    4.388103   14.962739    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369107    6.238850   15.724767    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.167180    8.442865   15.748901    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091168    5.853586   16.564765    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907410    8.024161   16.556302    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784853    5.508373   17.480194    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.602905    7.654797   17.469632    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497665    5.145728   18.199030    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276921    7.324491   18.197438    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.156525    4.802189   18.956510    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.932122    6.961134   18.937792    ( 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 16:01:22  -137.870289  -2.56
iter:   2 16:02:23  -141.706888  -2.47  -2.45
iter:   3 16:03:25  -137.675763  -2.85  -1.99
iter:   4 16:04:27  -137.492795  -3.59  -2.62
iter:   5 16:05:24  -137.477638c -4.20  -3.05
iter:   6 16:06:25  -137.476852c -4.78  -3.22
iter:   7 16:07:27  -137.471798c -4.86  -3.27
iter:   8 16:08:28  -137.471052c -5.10  -3.49
iter:   9 16:09:34  -137.470686c -5.54  -3.61
iter:  10 16:10:53  -137.470080c -5.57  -3.73
iter:  11 16:12:14  -137.470933c -5.81  -3.91
iter:  12 16:13:34  -137.470020c -6.20  -3.90
iter:  13 16:14:54  -137.470128c -6.43  -3.92
iter:  14 16:16:15  -137.470152c -6.57  -4.10c
iter:  15 16:17:36  -137.470156c -6.70  -4.24c
iter:  16 16:18:56  -137.470078c -6.84  -4.33c
iter:  17 16:20:17  -137.470166c -7.14  -4.51c
iter:  18 16:21:38  -137.469996c -7.33  -4.53c
iter:  19 16:22:58  -137.470097c -7.59c -4.50c

Converged after 19 iterations.

Dipole moment: (-152.203161, 1.088413, -0.059908) |e|*Ang

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

Kinetic:       -238.897437
Potential:      +35.948123
External:        +0.000000
XC:             +70.230209
Entropy (-ST):   -2.573790
Local:           -3.464097
--------------------------
Free energy:   -138.756992
Extrapolated:  -137.470097

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40811    1.48269
  0   358     -0.39352    1.42482
  0   359     -0.35613    1.26045
  0   360     -0.33605    1.16469

  1   357     -0.34740    1.21931
  1   358     -0.33386    1.15403
  1   359     -0.30233    0.99757
  1   360     -0.29940    0.98293


Fermi level: -0.30281

No gap

Forces in eV/Ang:
  0 Pd   -0.01609   -0.00310   -0.03426
  1 Pd    0.01434    0.00448   -0.03131
  2 Pd    0.00052   -0.00146   -0.00461
  3 Pd    0.01046    0.00377    0.01158
  4 Au    0.02481   -0.02555   -0.00797
  5 Pd    0.01704    0.00577    0.00153
  6 Pd   -0.00404   -0.02400    0.01816
  7 Pd    0.00142    0.01520    0.02123
  8 Au   -0.03355    0.01398    0.02013
  9 Pd   -0.01008    0.02940    0.01138
 10 Pd   -0.01839    0.00903   -0.03912
 11 Pd   -0.00979    0.03027   -0.00928
 12 Pd    0.01648   -0.01552    0.04551
 13 Pd    0.00266    0.00216    0.05161
 14 Pd    0.02084   -0.00076    0.03427
 15 Pd    0.01315   -0.02224    0.01562
 16 Au   -0.01134    0.00864   -0.02334
 17 Au    0.00700    0.01754   -0.02817
 18 Pd    0.00484    0.01018   -0.02004
 19 Pd   -0.00402    0.01898    0.01088
 20 Pd   -0.00358    0.00474    0.00245
 21 Au   -0.00726   -0.01653   -0.00374
 22 Au    0.00923    0.00769   -0.01661
 23 Pd    0.01869    0.00471    0.02486
 24 Pd   -0.00607   -0.00091   -0.03069
 25 Pd   -0.00573   -0.00078   -0.01166
 26 Pd    0.01734   -0.00986   -0.00780
 27 Pd   -0.01631   -0.01021    0.00697
 28 Pd    0.03023   -0.02542    0.01420
 29 Pd    0.00719   -0.02693   -0.00218
 30 Au    0.00360    0.00037    0.01963
 31 Pd    0.00843   -0.00058    0.02286
 32 Pd   -0.03383    0.03051    0.01352
 33 Pd   -0.01086    0.00639   -0.00214
 34 Au   -0.01118   -0.00129   -0.02494
 35 Pd   -0.00550    0.00039   -0.04893
 36 Pd    0.00068   -0.01760    0.03925
 37 Au    0.00303    0.02289    0.03083
 38 Pd    0.00261   -0.02506   -0.01323
 39 Au    0.01998    0.00665   -0.00137
 40 Pd   -0.01695   -0.00247   -0.03609
 41 Pd   -0.00798    0.00662   -0.02079
 42 Pd   -0.00719   -0.01940    0.00634
 43 Pd   -0.01629    0.01640   -0.00317
 44 Pd   -0.00661   -0.00307   -0.02926
 45 Pd    0.00865    0.00508   -0.01617
 46 Pd   -0.00531   -0.01963   -0.02291
 47 Pd    0.00337   -0.00918    0.01342

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.333743   -0.017552   10.080590    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.145945    2.133306   10.076250    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569181    4.042372   10.795769    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794368    1.827109   10.805480    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.268177    3.674076   11.426933    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462133    1.466509   11.487361    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931133    3.322775   12.470363    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165701    1.122747   12.479459    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.700503    2.921946   13.258405    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887530    0.741412   13.243525    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393416    2.564712   14.036844    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576093    0.377463   14.070109    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072463    2.186251   14.914115    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287572    0.000766   14.928347    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788312    1.834361   15.771947    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587652    4.049321   15.756667    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509070    1.433034   16.539748    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.322315    3.659814   16.521839    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213075    1.080383   17.509038    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976708    3.279713   17.504507    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889598    0.727806   18.221679    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.644375    2.980936   18.343452    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.571702    0.335323   19.049974    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374644    2.597019   18.958300    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894940    4.368046   10.099564    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683127    6.566724   10.067723    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183482    8.418987   10.826768    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372065    6.243178   10.804595    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.842925    8.080676   11.482944    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066176    5.890933   11.504677    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.527400    7.716747   12.479073    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747123    5.509491   12.459181    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274717    7.322946   13.252544    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498415    5.128637   13.269160    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.977737    6.976185   14.036724    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153180    4.773090   14.038627    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.690816    6.598194   14.954916    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.861234    4.390750   14.971178    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370219    6.235045   15.722692    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.171649    8.443679   15.749058    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089291    5.853121   16.555710    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907621    8.024395   16.551599    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784321    5.505248   17.485764    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.601275    7.657804   17.473754    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497810    5.144174   18.194689    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278764    7.325307   18.195021    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.153896    4.800692   18.951295    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.930082    6.960235   18.938018    ( 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 16:25:25  -137.773317  -2.99
iter:   2 16:26:38  -143.430744  -2.46  -2.48
iter:   3 16:27:51  -137.664578  -2.90  -1.90
iter:   4 16:29:02  -137.486392  -3.68  -2.67
iter:   5 16:30:23  -137.477641c -4.39  -3.24
iter:   6 16:31:36  -137.476680c -5.20  -3.46
iter:   7 16:33:00  -137.475684c -5.27  -3.55
iter:   8 16:34:25  -137.475317c -5.53  -3.72
iter:   9 16:35:53  -137.476197c -5.89  -3.79
iter:  10 16:37:20  -137.475004c -6.16  -3.86
iter:  11 16:38:44  -137.475246c -6.21  -3.97
iter:  12 16:40:08  -137.475306c -6.27  -4.16c
iter:  13 16:41:32  -137.475214c -6.86  -4.18c
iter:  14 16:42:57  -137.475126c -6.98  -4.34c
iter:  15 16:44:23  -137.475287c -7.18  -4.52c
iter:  16 16:45:48  -137.475053c -7.13  -4.37c
iter:  17 16:47:17  -137.475146c -7.56c -4.75c

Converged after 17 iterations.

Dipole moment: (-152.081238, 1.245036, -0.059608) |e|*Ang

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

Kinetic:       -239.654848
Potential:      +36.568269
External:        +0.000000
XC:             +70.363075
Entropy (-ST):   -2.571695
Local:           -3.465794
--------------------------
Free energy:   -138.760994
Extrapolated:  -137.475146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40907    1.47799
  0   358     -0.39535    1.42338
  0   359     -0.35894    1.26339
  0   360     -0.33889    1.16788

  1   357     -0.34916    1.21730
  1   358     -0.33536    1.15066
  1   359     -0.30525    1.00129
  1   360     -0.30107    0.98037


Fermi level: -0.30499

No gap

Forces in eV/Ang:
  0 Pd   -0.00811    0.00037    0.00188
  1 Pd    0.00674   -0.00259   -0.01030
  2 Pd    0.00450   -0.00419    0.00900
  3 Pd    0.00718   -0.00837    0.01294
  4 Au    0.00393   -0.00587    0.00136
  5 Pd    0.01037    0.00057    0.01948
  6 Pd    0.00971   -0.01111   -0.01292
  7 Pd    0.00828   -0.00902   -0.01622
  8 Au   -0.00678    0.01440    0.01063
  9 Pd   -0.00718   -0.00354    0.00464
 10 Pd    0.00364    0.00384   -0.00366
 11 Pd    0.00123   -0.00092    0.00321
 12 Pd    0.00231    0.01095    0.01155
 13 Pd   -0.00766   -0.00177    0.01475
 14 Pd   -0.00633    0.00610    0.00841
 15 Pd    0.00191    0.00150   -0.00859
 16 Au    0.01387    0.01169    0.00320
 17 Au   -0.00388    0.00010   -0.00684
 18 Pd   -0.00210    0.01370   -0.01774
 19 Pd    0.00063    0.01091    0.00438
 20 Pd   -0.01285   -0.00318    0.00802
 21 Au    0.00137    0.00336   -0.00092
 22 Au    0.00695   -0.00472   -0.01225
 23 Pd    0.01853    0.00015   -0.00002
 24 Pd   -0.00278    0.00430   -0.00480
 25 Pd   -0.00640   -0.00320    0.00323
 26 Pd    0.00148   -0.00311    0.01240
 27 Pd    0.00193   -0.00715    0.01721
 28 Pd    0.00844   -0.00434    0.02573
 29 Pd   -0.00125   -0.01398    0.00866
 30 Au    0.00934    0.00719   -0.00018
 31 Pd    0.00690   -0.00970   -0.02107
 32 Pd   -0.00629    0.01135    0.00235
 33 Pd   -0.00581    0.00199    0.00421
 34 Au   -0.00837    0.00872   -0.01002
 35 Pd   -0.00592   -0.00332   -0.01493
 36 Pd    0.00222    0.00643    0.01253
 37 Au   -0.00955    0.00007    0.00283
 38 Pd   -0.00084    0.00085   -0.01212
 39 Au    0.00499   -0.00685   -0.00224
 40 Pd   -0.01117    0.01600    0.00888
 41 Pd   -0.00865   -0.01044    0.00548
 42 Pd   -0.01179    0.00127    0.00755
 43 Pd   -0.00400   -0.00566   -0.00705
 44 Pd   -0.00760    0.00727   -0.01793
 45 Pd   -0.00121   -0.00415   -0.01764
 46 Pd    0.00097   -0.00486   -0.01924
 47 Pd    0.01045   -0.01195   -0.01230

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    40.123    40.123   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    146.363   146.363   1.3% ||
Hamiltonian:                                22.455     0.110   0.0% |
 Atomic:                                     6.767     5.639   0.0% |
  XC Correction:                             1.128     1.128   0.0% |
 Calculate atomic Hamiltonians:             10.388    10.388   0.1% |
 Communicate:                                0.031     0.031   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 5.100     5.100   0.0% |
LCAO initialization:                       120.276     0.350   0.0% |
 LCAO eigensolver:                           6.881     0.002   0.0% |
  Calculate projections:                     0.072     0.072   0.0% |
  DenseAtomicCorrection:                     0.050     0.050   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.588     0.588   0.0% |
  Potential matrix:                          6.085     6.085   0.1% |
  Sum over cells:                            0.077     0.077   0.0% |
 LCAO to grid:                             111.687   111.687   1.0% |
 Set positions (LCAO WFS):                   1.358     0.301   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.733     0.733   0.0% |
  ST tci:                                    0.258     0.258   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.851     0.851   0.0% |
Redistribute:                                0.057     0.057   0.0% |
SCF-cycle:                               11068.069   436.546   3.8% |-|
 Davidson:                                9236.598  1610.261  14.1% |-----|
  Apply H:                                 986.980   969.677   8.5% |--|
   HMM T:                                   17.302    17.302   0.2% |
  Subspace diag:                          1641.540     0.044   0.0% |
   calc_h_matrix:                         1251.139   260.421   2.3% ||
    Apply H:                               990.719   970.817   8.5% |--|
     HMM T:                                 19.901    19.901   0.2% |
   diagonalize:                             30.580    30.580   0.3% |
   rotate_psi:                             359.776   359.776   3.1% ||
  calc. matrices:                         3474.110  1529.380  13.4% |----|
   Apply H:                               1944.730  1910.604  16.7% |------|
    HMM T:                                  34.126    34.126   0.3% |
  diagonalize:                             895.952   895.952   7.8% |--|
  rotate_psi:                              627.755   627.755   5.5% |-|
 Density:                                  869.075     0.008   0.0% |
  Atomic density matrices:                   3.009     3.009   0.0% |
  Mix:                                     323.932   323.932   2.8% ||
  Multipole moments:                         0.130     0.130   0.0% |
  Pseudo density:                          541.996   541.989   4.7% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              498.536     2.915   0.0% |
  Atomic:                                   90.234    64.012   0.6% |
   XC Correction:                           26.222    26.222   0.2% |
  Calculate atomic Hamiltonians:           269.039   269.039   2.4% ||
  Communicate:                               2.764     2.764   0.0% |
  Poisson:                                   1.355     1.355   0.0% |
  XC 3D grid:                              132.229   132.229   1.2% |
 Orthonormalize:                            27.314     0.003   0.0% |
  calc_s_matrix:                             4.672     4.672   0.0% |
  inverse-cholesky:                          0.618     0.618   0.0% |
  projections:                              14.268    14.268   0.1% |
  rotate_psi_s:                              7.753     7.753   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      45.715    45.715   0.4% |
-------------------------------------------------------------------
Total:                                             11443.911 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 16:47:46 2023
