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

User:   lacmarco@node060.cluster
Date:   Thu Mar 23 01:18:04 2023
Arch:   x86_64
Pid:    48410
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: -10760468.648328

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: 222.26 MiB
  Calculator: 689.54 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: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 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: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Pd      Au     Pd             
              Au      Pd     Au                   
        Pd             Pd             Pd          
                PPd            PPd                
          Au             Au             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
          Au                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 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 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 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 Au     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 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 Pd     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 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 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:20:59  -177.680561
iter:   2 01:21:57  -165.306684  -1.30  -1.20
iter:   3 01:22:54  -159.196323  -1.53  -1.27
iter:   4 01:23:52  -193.492570  -0.71  -1.31
iter:   5 01:24:50  -149.309510  -0.98  -1.31
iter:   6 01:25:51  -142.863152  -1.80  -1.75
iter:   7 01:27:12  -141.650949  -2.29  -1.78
iter:   8 01:28:33  -138.357333  -1.85  -1.84
iter:   9 01:29:52  -137.698555  -2.48  -1.95
iter:  10 01:31:10  -137.886065  -2.73  -2.05
iter:  11 01:32:32  -137.434224  -3.02  -2.10
iter:  12 01:33:51  -137.416759  -3.22  -2.22
iter:  13 01:35:10  -137.395152c -3.14  -2.28
iter:  14 01:36:29  -137.194276c -3.39  -2.36
iter:  15 01:37:48  -137.267973c -3.46  -2.51
iter:  16 01:39:06  -137.118597c -3.45  -2.53
iter:  17 01:40:23  -137.087252c -4.01  -2.77
iter:  18 01:41:42  -137.085766c -3.96  -2.94
iter:  19 01:43:00  -137.077115c -4.73  -3.03
iter:  20 01:44:17  -137.075546c -4.66  -3.12
iter:  21 01:45:34  -137.074136c -4.83  -3.21
iter:  22 01:46:45  -137.077066c -5.33  -3.30
iter:  23 01:47:59  -137.073679c -5.55  -3.25
iter:  24 01:49:13  -137.074669c -5.48  -3.41
iter:  25 01:50:26  -137.073944c -5.39  -3.50
iter:  26 01:51:39  -137.074114c -5.96  -3.60
iter:  27 01:52:52  -137.073701c -6.06  -3.71
iter:  28 01:54:05  -137.074293c -6.28  -3.87
iter:  29 01:55:19  -137.073639c -6.09  -3.83
iter:  30 01:56:32  -137.073763c -6.74  -3.99
iter:  31 01:57:45  -137.073626c -6.90  -4.17c
iter:  32 01:58:58  -137.073671c -6.86  -4.23c
iter:  33 02:00:10  -137.073535c -6.95  -4.31c
iter:  34 02:01:24  -137.073643c -7.46c -4.46c

Converged after 34 iterations.

Dipole moment: (-158.463236, -1.552830, -0.047519) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -226.200836
Potential:      +28.081134
External:        +0.000000
XC:             +65.556647
Entropy (-ST):   -2.573033
Local:           -3.224072
--------------------------
Free energy:   -138.360160
Extrapolated:  -137.073643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42536    1.55612
  0   355     -0.39794    1.45431
  0   356     -0.38279    1.39218
  0   357     -0.33195    1.15883

  1   354     -0.35640    1.27515
  1   355     -0.33995    1.19751
  1   356     -0.31823    1.09131
  1   357     -0.30440    1.02241


Fermi level: -0.29992

No gap

Forces in eV/Ang:
  0 Pd    0.05389   -0.03267    0.27909
  1 Au   -0.19918    0.01968   -0.11327
  2 Pd    0.04339    0.09809    0.10185
  3 Au    0.40507   -0.00773   -0.53364
  4 Pd   -0.20308    0.04122   -0.30120
  5 Pd    0.07763    0.20987   -0.40580
  6 Pd   -0.07716    0.34881    0.05034
  7 Pd   -0.19534    0.06033   -0.00404
  8 Pd    0.24720    0.42260   -0.01095
  9 Au   -0.34758   -0.24151   -0.02601
 10 Pd    0.01845    0.03741    0.06684
 11 Au    0.25206   -0.05022    0.09961
 12 Pd   -0.29579   -0.15121   -0.14206
 13 Pd    0.20820    0.03174    0.14721
 14 Au    0.03029    0.13675    0.19110
 15 Pd    0.07939    0.20726    0.00178
 16 Pd    0.35039    0.09095    0.12209
 17 Pd   -0.34583   -0.29925    0.00252
 18 Pd   -0.04888   -0.17287    0.18522
 19 Au    0.11058   -0.25943    0.71252
 20 Pd   -0.15077   -0.15536    0.05128
 21 Pd    0.16643    0.18665    0.04082
 22 Au    0.00387   -0.01655    0.04903
 23 Pd   -0.04473    0.02250   -0.34083
 24 Pd    0.07663    0.16115    0.38425
 25 Pd    0.02128   -0.14692    0.34108
 26 Pd   -0.07395   -0.29784   -0.02819
 27 Pd    0.06156   -0.02514    0.06017
 28 Pd   -0.07760   -0.23790   -0.50857
 29 Pd    0.02587    0.12323   -0.35406
 30 Au    0.08751   -0.08108   -0.24437
 31 Pd   -0.12938   -0.07643   -0.10056
 32 Pd    0.02547   -0.03275    0.01145
 33 Pd   -0.07116   -0.17961    0.03529
 34 Pd    0.09057   -0.11518   -0.05633
 35 Au   -0.08422   -0.08880   -0.19433
 36 Pd    0.01596   -0.23370    0.11494
 37 Pd    0.28669    0.15853   -0.32471
 38 Pd   -0.32404    0.14984    0.03195
 39 Pd   -0.29968   -0.01838    0.09764
 40 Au    0.15252    0.38503    0.03305
 41 Pd    0.11514   -0.23430    0.14015
 42 Pd    0.34165    0.05913    0.23767
 43 Pd    0.15440   -0.12779    0.13689
 44 Pd   -0.17552   -0.00635   -0.16865
 45 Pd   -0.15129    0.22488   -0.06902
 46 Au   -0.23974   -0.00705    0.33772
 47 Pd    0.03418    0.11844   -0.20825

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286275   -0.003267   10.027909    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.056154    2.200613    9.988673    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592446    4.040658   10.829572    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.833428    1.831431   10.766023    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260578    3.668531   11.608653    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493463    1.486751   11.598193    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965949    3.332848   12.463194    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158945    1.105356   12.457756    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715233    2.973787   13.276451    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.860570    0.708730   13.274945    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385138    2.568827   14.103617    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.613313    0.361418   14.106894    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.046493    2.183524   14.902114    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301706    0.003174   14.931041    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.795950    1.845880   15.754816    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596046    4.051575   15.735885    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520739    1.474859   16.567302    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.246303    3.634483   16.555344    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173591    1.082036   17.393001    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.984723    3.272025   17.445732    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880250    0.717346   18.198995    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707157    2.950192   18.197949    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588493    0.364786   19.018155    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378820    2.567336   18.979169    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878922    4.413405   10.038425    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668573    6.581243   10.034108    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.171084    8.398355   10.816567    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389449    6.226980   10.825404    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863498    8.037908   11.587916    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078659    5.875377   11.603368    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.572788    7.687150   12.433723    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755913    5.488970   12.448104    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283432    7.325541   13.278691    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478584    5.112211   13.281076    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.982722    6.950858   14.091300    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.170057    4.754851   14.077501    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668040    6.572565   14.927814    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.899927    4.413143   14.883849    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.350889    6.244478   15.738902    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.148511    8.426301   15.745471    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.091324    5.901556   16.558398    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882772    8.038268   16.569108    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.803016    5.502525   17.398247    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579478    7.682478   17.388168    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468148    5.129536   18.177002    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.265757    7.351305   18.186964    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.154505    4.763026   19.047025    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.977083    6.974220   18.992428    ( 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 02:03:30  -142.388287  -1.39
iter:   2 02:04:50  -138.702753  -1.89  -1.92
iter:   3 02:06:13  -137.857359  -2.59  -2.20
iter:   4 02:07:34  -137.886840  -2.93  -2.37
iter:   5 02:08:56  -137.986084c -3.08  -2.33
iter:   6 02:10:19  -137.432039  -3.16  -2.31
iter:   7 02:11:40  -137.409575  -3.47  -2.75
iter:   8 02:13:02  -137.402197c -3.99  -2.85
iter:   9 02:14:19  -137.397873c -4.48  -2.94
iter:  10 02:15:38  -137.391447c -4.25  -3.02
iter:  11 02:16:56  -137.409440c -4.49  -3.20
iter:  12 02:18:14  -137.393924c -4.81  -3.00
iter:  13 02:19:32  -137.391358c -5.34  -3.30
iter:  14 02:20:50  -137.390688c -5.11  -3.42
iter:  15 02:22:09  -137.390462c -5.20  -3.60
iter:  16 02:23:28  -137.390403c -5.62  -3.78
iter:  17 02:24:46  -137.390171c -6.07  -3.84
iter:  18 02:26:05  -137.391628c -6.07  -3.92
iter:  19 02:27:24  -137.389995c -6.26  -3.67
iter:  20 02:28:41  -137.389974c -6.58  -4.03c
iter:  21 02:29:59  -137.389918c -6.65  -4.14c
iter:  22 02:31:18  -137.389913c -6.96  -4.21c
iter:  23 02:32:19  -137.389894c -6.96  -4.30c
iter:  24 02:33:18  -137.390246c -6.84  -4.40c
iter:  25 02:34:18  -137.389901c -7.13  -4.18c
iter:  26 02:35:17  -137.389955c -7.41c -4.51c

Converged after 26 iterations.

Dipole moment: (-157.438902, -3.083317, -0.045921) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -234.885597
Potential:      +35.345330
External:        +0.000000
XC:             +66.661479
Entropy (-ST):   -2.565646
Local:           -3.228343
--------------------------
Free energy:   -138.672778
Extrapolated:  -137.389955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43167    1.55185
  0   355     -0.39992    1.43195
  0   356     -0.38303    1.36085
  0   357     -0.33941    1.15844

  1   354     -0.35773    1.24619
  1   355     -0.34639    1.19223
  1   356     -0.32481    1.08652
  1   357     -0.31174    1.02142


Fermi level: -0.30746

No gap

Forces in eV/Ang:
  0 Pd    0.06291   -0.02945    0.10509
  1 Au    0.01857   -0.00172    0.04933
  2 Pd    0.04232    0.07606   -0.01310
  3 Au    0.04162   -0.07224   -0.16690
  4 Pd   -0.07862    0.04229   -0.21857
  5 Pd   -0.01794    0.05508   -0.18226
  6 Pd    0.00612   -0.05855   -0.08341
  7 Pd   -0.10765    0.09731   -0.04065
  8 Pd    0.00317   -0.11261   -0.03587
  9 Au    0.14234    0.09918   -0.09799
 10 Pd   -0.05287   -0.03104   -0.05225
 11 Au   -0.01310    0.00561   -0.09478
 12 Pd    0.00303    0.07445    0.07902
 13 Pd   -0.01905   -0.04768   -0.00622
 14 Au    0.00470    0.00202   -0.04034
 15 Pd    0.01628   -0.00221    0.00957
 16 Pd    0.02646   -0.10540    0.01539
 17 Pd    0.15501    0.07853    0.00277
 18 Pd    0.01264   -0.03792    0.18223
 19 Au   -0.09198    0.09134    0.29675
 20 Pd   -0.01260   -0.11277    0.04301
 21 Pd    0.10142    0.04443    0.04505
 22 Au   -0.00854    0.03077   -0.00639
 23 Pd   -0.02606    0.01811   -0.10817
 24 Pd    0.03324    0.03506    0.20728
 25 Pd    0.04275   -0.12817    0.11694
 26 Pd   -0.01251   -0.03079   -0.05787
 27 Pd    0.06755   -0.06801    0.01391
 28 Pd   -0.05125    0.01490   -0.23156
 29 Pd   -0.05796    0.06010   -0.22636
 30 Au   -0.07417   -0.00548    0.14175
 31 Pd   -0.02584    0.10446    0.00705
 32 Pd   -0.04831   -0.12452    0.04038
 33 Pd    0.01717    0.02848    0.01598
 34 Pd    0.05515    0.02550   -0.09419
 35 Au   -0.04139    0.05220    0.08049
 36 Pd    0.01929    0.01453   -0.05291
 37 Pd   -0.04178   -0.02535    0.10918
 38 Pd    0.00728   -0.02416   -0.02441
 39 Pd   -0.02521    0.05275    0.01723
 40 Au   -0.03111   -0.26673    0.00793
 41 Pd    0.15885    0.06818   -0.01625
 42 Pd    0.05630   -0.05525    0.15759
 43 Pd    0.02580   -0.00184    0.14555
 44 Pd    0.00794    0.02822   -0.02197
 45 Pd   -0.07805    0.00483    0.04349
 46 Au   -0.17963    0.10138    0.02235
 47 Pd   -0.03003    0.03472   -0.05889

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294557   -0.007303   10.045791    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.053997    2.200839    9.991839    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598171    4.051377   10.830267    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.846813    1.823079   10.735688    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247322    3.674206   11.577436    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493092    1.497485   11.568853    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964992    3.333678   12.454818    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142565    1.117674   12.453062    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720883    2.970069   13.272152    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.869263    0.714801   13.263284    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379541    2.566110   14.099125    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.617223    0.360979   14.098284    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.040507    2.188726   14.908029    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304003   -0.001550   14.933487    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.797131    1.849035   15.754334    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599590    4.055761   15.737007    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.531236    1.464860   16.571659    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.256469    3.636978   16.555712    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173978    1.074038   17.417618    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976665    3.276824   17.494612    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875595    0.701241   18.204967    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.722213    2.959221   18.203927    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587608    0.367919   19.018480    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374910    2.569870   18.959616    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884329    4.420827   10.070139    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673873    6.563574   10.054660    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.168084    8.388492   10.809405    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398422    6.218734   10.828268    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856029    8.034505   11.550790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072645    5.884826   11.570137    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.566255    7.684794   12.444558    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750216    5.499172   12.446751    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278502    7.310729   13.283512    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479007    5.111595   13.283642    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.990911    6.951283   14.079420    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.163563    4.758866   14.082464    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670568    6.569210   14.924278    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.901327    4.413662   14.889273    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.344779    6.244947   15.736819    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.139241    8.431886   15.749513    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.091063    5.879568   16.560005    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903238    8.040981   16.570266    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.816708    5.497529   17.421194    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.585705    7.679535   17.407593    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.465291    5.132598   18.170902    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.253674    7.356665   18.190417    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.129017    4.774365   19.056785    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974411    6.980690   18.981297    ( 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 02:36:46  -139.544092  -1.95
iter:   2 02:37:46  -143.448930  -1.98  -2.09
iter:   3 02:38:48  -139.344948  -2.30  -1.92
iter:   4 02:40:08  -137.604179  -3.09  -2.17
iter:   5 02:41:35  -137.528915  -3.45  -2.72
iter:   6 02:43:02  -137.493588c -4.08  -2.79
iter:   7 02:44:28  -137.485673c -4.32  -3.01
iter:   8 02:45:54  -137.483358c -4.35  -3.12
iter:   9 02:47:22  -137.481087c -4.87  -3.24
iter:  10 02:48:48  -137.482632c -5.16  -3.33
iter:  11 02:50:10  -137.480726c -5.14  -3.39
iter:  12 02:51:32  -137.480030c -5.49  -3.47
iter:  13 02:52:55  -137.479650c -5.75  -3.71
iter:  14 02:54:18  -137.479478c -5.85  -3.74
iter:  15 02:55:44  -137.479215c -6.02  -3.94
iter:  16 02:57:10  -137.479407c -6.19  -4.06c
iter:  17 02:58:36  -137.479203c -6.56  -4.17c
iter:  18 03:00:02  -137.479395c -6.83  -4.13c
iter:  19 03:01:28  -137.479284c -7.11  -4.28c
iter:  20 03:02:39  -137.479357c -7.13  -4.37c
iter:  21 03:04:01  -137.479314c -7.19  -4.46c
iter:  22 03:05:23  -137.479360c -7.53c -4.61c

Converged after 22 iterations.

Dipole moment: (-157.678084, -2.922145, -0.042480) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -238.419037
Potential:      +38.217427
External:        +0.000000
XC:             +67.242846
Entropy (-ST):   -2.556008
Local:           -3.242592
--------------------------
Free energy:   -138.757364
Extrapolated:  -137.479360

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43540    1.53976
  0   355     -0.40480    1.42258
  0   356     -0.38725    1.34793
  0   357     -0.34534    1.15234

  1   354     -0.36403    1.24205
  1   355     -0.35572    1.20257
  1   356     -0.33131    1.08320
  1   357     -0.31879    1.02075


Fermi level: -0.31464

No gap

Forces in eV/Ang:
  0 Pd    0.02758   -0.06331    0.03877
  1 Au    0.06487   -0.00635    0.02572
  2 Pd   -0.00518    0.00511   -0.02040
  3 Au   -0.02956   -0.02857   -0.11223
  4 Pd    0.01777    0.04730   -0.08383
  5 Pd   -0.03371   -0.01238   -0.10511
  6 Pd   -0.02980   -0.04636    0.01439
  7 Pd    0.01291    0.03306    0.04212
  8 Pd   -0.05789   -0.07833   -0.06128
  9 Au    0.03232    0.04548   -0.07934
 10 Pd   -0.02101   -0.00054   -0.04705
 11 Au   -0.05547    0.01953   -0.10310
 12 Pd    0.06338    0.04451    0.07374
 13 Pd   -0.03129   -0.00340    0.00653
 14 Au   -0.04287    0.01167    0.04908
 15 Pd    0.00689   -0.07425   -0.00569
 16 Pd   -0.01574   -0.05703   -0.06947
 17 Pd    0.10395    0.03243   -0.01496
 18 Pd    0.02281    0.02120    0.10314
 19 Au    0.02712   -0.01452    0.17926
 20 Pd    0.02780    0.00689   -0.01096
 21 Pd   -0.01456   -0.03498   -0.00463
 22 Au   -0.01316    0.03109    0.01970
 23 Pd    0.00105    0.01661   -0.00411
 24 Pd    0.02606   -0.02601    0.04552
 25 Pd    0.06958   -0.04608    0.00456
 26 Pd   -0.01362    0.05432   -0.01664
 27 Pd    0.00637   -0.00519   -0.00198
 28 Pd   -0.01252    0.05645   -0.13757
 29 Pd   -0.05899   -0.01660   -0.07473
 30 Au   -0.03335    0.03972    0.07901
 31 Pd   -0.01801    0.02796    0.12268
 32 Pd    0.02233    0.03660   -0.00520
 33 Pd   -0.00079   -0.00128   -0.00839
 34 Pd   -0.02702    0.04650   -0.03600
 35 Au    0.03564   -0.01047   -0.07891
 36 Pd   -0.01495    0.02436    0.02351
 37 Pd   -0.05115   -0.05290    0.10700
 38 Pd    0.05314   -0.01463    0.02343
 39 Pd    0.09345   -0.01346   -0.02404
 40 Au    0.02558   -0.05006   -0.00238
 41 Pd    0.02746   -0.01070   -0.07396
 42 Pd   -0.04142   -0.01433    0.06608
 43 Pd   -0.00831    0.00143    0.08800
 44 Pd    0.04544    0.03727    0.01792
 45 Pd   -0.00889   -0.06272    0.02986
 46 Au   -0.13280    0.12049    0.03812
 47 Pd   -0.04162   -0.01584   -0.04610

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.302477   -0.018651   10.061640    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.060555    2.200205    9.995609    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600110    4.057398   10.828656    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.852184    1.815509   10.701214    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242532    3.683903   11.549473    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488812    1.502175   11.537268    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959317    3.331050   12.454284    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135932    1.128045   12.457462    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717259    2.961760   13.261251    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.873504    0.721184   13.246674    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374458    2.565401   14.091145    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.613339    0.363145   14.080743    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.044269    2.195649   14.919679    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302593   -0.003526   14.937071    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791556    1.853539   15.763608    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602885    4.048685   15.736616    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.536926    1.453536   16.564396    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.271953    3.639382   16.553659    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176967    1.072137   17.444584    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.978828    3.273588   17.548259    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876221    0.694270   18.206231    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.727762    2.959627   18.206016    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.585353    0.373569   19.022090    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373045    2.573576   18.947577    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891166    4.421657   10.093538    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686514    6.548215   10.067157    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.164060    8.389381   10.803838    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.403541    6.214484   10.829764    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850397    8.038891   11.510200    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061835    5.887411   11.542148    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.559755    7.688870   12.457739    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743869    5.506417   12.463332    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280202    7.310063   13.284736    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478249    5.109134   13.283788    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.991089    6.957060   14.068828    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.165397    4.757860   14.070453    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669505    6.568890   14.927705    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.897506    4.407789   14.903613    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.346649    6.244648   15.739858    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.146158    8.431839   15.748608    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.096491    5.867963   16.560646    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.916551    8.037790   16.561301    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.819716    5.494131   17.442596    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588628    7.677162   17.429751    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468957    5.139255   18.169297    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.245961    7.351958   18.195414    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.096685    4.796595   19.070054    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.967573    6.982180   18.967774    ( 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 03:07:15  -138.836382  -2.10
iter:   2 03:08:35  -139.636992  -2.22  -2.17
iter:   3 03:09:54  -139.443904  -2.56  -2.17
iter:   4 03:11:16  -137.573965  -3.22  -2.13
iter:   5 03:12:36  -137.545680  -4.00  -2.92
iter:   6 03:13:57  -137.536500c -4.18  -3.03
iter:   7 03:15:16  -137.532704c -4.44  -3.12
iter:   8 03:16:35  -137.531217c -4.75  -3.27
iter:   9 03:17:53  -137.529963c -5.12  -3.34
iter:  10 03:19:11  -137.541516c -5.06  -3.46
iter:  11 03:20:29  -137.529431c -5.13  -3.22
iter:  12 03:21:47  -137.529371c -5.77  -3.71
iter:  13 03:23:04  -137.529192c -6.00  -3.83
iter:  14 03:24:22  -137.529065c -5.98  -3.93
iter:  15 03:25:39  -137.529114c -6.24  -4.12c
iter:  16 03:26:56  -137.528930c -6.59  -4.19c
iter:  17 03:28:15  -137.529065c -6.84  -4.05c
iter:  18 03:29:32  -137.529027c -7.04  -4.27c
iter:  19 03:30:35  -137.529066c -7.17  -4.33c
iter:  20 03:31:34  -137.529029c -7.09  -4.38c
iter:  21 03:32:33  -137.529042c -7.33  -4.46c
iter:  22 03:33:32  -137.529155c -7.26  -4.61c
iter:  23 03:34:31  -137.529028c -7.64c -4.63c

Converged after 23 iterations.

Dipole moment: (-157.699678, -2.248240, -0.040977) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -241.860656
Potential:      +41.019932
External:        +0.000000
XC:             +67.821210
Entropy (-ST):   -2.546511
Local:           -3.236260
--------------------------
Free energy:   -138.802284
Extrapolated:  -137.529028

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43900    1.52080
  0   355     -0.41179    1.41481
  0   356     -0.39438    1.34025
  0   357     -0.35317    1.14723

  1   354     -0.37526    1.25314
  1   355     -0.36493    1.20418
  1   356     -0.33959    1.08023
  1   357     -0.32739    1.01941


Fermi level: -0.32351

No gap

Forces in eV/Ang:
  0 Pd    0.00476   -0.04288   -0.00504
  1 Au    0.04306   -0.01726    0.00384
  2 Pd   -0.03791   -0.05855   -0.00707
  3 Au   -0.04918    0.01995   -0.06557
  4 Pd    0.05353   -0.02593    0.00048
  5 Pd    0.00143   -0.02953   -0.02671
  6 Pd    0.00235   -0.02450    0.04644
  7 Pd    0.02606    0.00537    0.05705
  8 Pd   -0.08102   -0.02292   -0.03350
  9 Au   -0.01091    0.03241   -0.00721
 10 Pd    0.01779    0.00533   -0.03509
 11 Au   -0.07778    0.04043   -0.05048
 12 Pd    0.04341   -0.02255    0.06419
 13 Pd    0.01148    0.02835    0.04316
 14 Au   -0.01438   -0.03425   -0.00396
 15 Pd    0.00173   -0.05144   -0.00811
 16 Pd   -0.01877   -0.00702   -0.06334
 17 Pd    0.04786   -0.01131   -0.01822
 18 Pd    0.02704    0.01652   -0.00776
 19 Au   -0.01386    0.02258    0.10105
 20 Pd    0.03812    0.00801   -0.00717
 21 Pd   -0.01647   -0.04135   -0.00067
 22 Au   -0.02031    0.00756   -0.00663
 23 Pd    0.00350    0.01693    0.03357
 24 Pd    0.02602   -0.03999   -0.03132
 25 Pd    0.04782    0.02290   -0.01666
 26 Pd   -0.00433    0.06368   -0.01395
 27 Pd   -0.04333    0.05269   -0.00103
 28 Pd    0.02152    0.00309   -0.03925
 29 Pd    0.01270   -0.01979    0.02559
 30 Au    0.01087    0.02119    0.00598
 31 Pd   -0.02281   -0.00829    0.09425
 32 Pd    0.01082    0.08190   -0.00453
 33 Pd   -0.01296    0.00691    0.01017
 34 Pd   -0.04902    0.02110   -0.00854
 35 Au    0.02741    0.00330   -0.05734
 36 Pd   -0.00997   -0.00062    0.07563
 37 Pd   -0.02481   -0.02500    0.07315
 38 Pd    0.05832   -0.01279   -0.00992
 39 Pd    0.06747   -0.01409   -0.02573
 40 Au    0.02402   -0.00170   -0.03375
 41 Pd   -0.02673   -0.00321   -0.05054
 42 Pd   -0.04312   -0.01050   -0.00963
 43 Pd   -0.03754    0.02313    0.01833
 44 Pd   -0.02293   -0.01655    0.01470
 45 Pd    0.04647   -0.00019   -0.00015
 46 Au   -0.01339    0.05257    0.03504
 47 Pd   -0.02288   -0.01420    0.00271

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306365   -0.027667   10.067847    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.067240    2.197799    9.997407    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596474    4.052809   10.827564    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.849464    1.815056   10.678970    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246177    3.683584   11.537624    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488067    1.501306   11.521188    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958141    3.327638   12.459001    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134931    1.133269   12.465292    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706765    2.956581   13.253570    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.874169    0.727795   13.239971    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374770    2.565522   14.083935    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.602926    0.368944   14.068659    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049624    2.194911   14.931798    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304422   -0.000942   14.944238    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788623    1.850601   15.765217    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604539    4.041119   15.735636    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.537815    1.448426   16.555138    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283274    3.638549   16.550819    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181290    1.072383   17.453972    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976134    3.276513   17.582924    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880538    0.690850   18.206636    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.729556    2.955900   18.207470    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.581969    0.376368   19.022098    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372379    2.577137   18.945703    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.897196    4.417903   10.100390    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696692    6.544680   10.071583    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.161995    8.396151   10.799452    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400462    6.219175   10.830512    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850673    8.039460   11.488985    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060130    5.887084   11.533273    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.558722    7.692136   12.463123    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.738279    5.508614   12.479357    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281195    7.318325   13.285250    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.476344    5.109247   13.285671    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.986043    6.961145   14.063210    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.168279    4.758701   14.060766    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668383    6.567932   14.938135    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.893831    4.403363   14.917277    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.353546    6.243081   15.738859    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.154873    8.430891   15.745741    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.101020    5.861683   16.556555    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.919577    8.036910   16.552848    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.817284    5.491149   17.450259    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.585451    7.679119   17.440636    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466016    5.139027   18.169698    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.248261    7.352038   18.197037    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.083061    4.810560   19.079724    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.962547    6.981838   18.963012    ( 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 03:35:58  -137.984375  -2.58
iter:   2 03:37:18  -141.071932  -2.49  -2.44
iter:   3 03:38:40  -137.774944  -2.85  -2.02
iter:   4 03:40:02  -137.560671  -3.67  -2.63
iter:   5 03:41:23  -137.558068c -4.21  -3.13
iter:   6 03:42:46  -137.552357c -4.76  -3.18
iter:   7 03:44:08  -137.548912c -4.82  -3.28
iter:   8 03:45:29  -137.548659c -5.18  -3.47
iter:   9 03:46:50  -137.548298c -5.56  -3.58
iter:  10 03:48:18  -137.549960c -5.56  -3.64
iter:  11 03:49:44  -137.547995c -5.71  -3.59
iter:  12 03:51:10  -137.547970c -6.03  -3.95
iter:  13 03:52:35  -137.548009c -6.34  -4.05c
iter:  14 03:54:02  -137.547770c -6.51  -4.16c
iter:  15 03:55:28  -137.548017c -6.55  -4.23c
iter:  16 03:56:54  -137.547839c -6.88  -4.29c
iter:  17 03:58:19  -137.547894c -7.26  -4.44c
iter:  18 03:59:44  -137.547824c -7.27  -4.43c
iter:  19 04:01:03  -137.547821c -7.55c -4.65c

Converged after 19 iterations.

Dipole moment: (-157.463465, -1.840585, -0.037860) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -243.579338
Potential:      +42.398693
External:        +0.000000
XC:             +68.130698
Entropy (-ST):   -2.542629
Local:           -3.226560
--------------------------
Free energy:   -138.819136
Extrapolated:  -137.547821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44253    1.51499
  0   355     -0.41650    1.41309
  0   356     -0.39997    1.34230
  0   357     -0.35891    1.15027

  1   354     -0.38211    1.26120
  1   355     -0.36945    1.20131
  1   356     -0.34451    1.07925
  1   357     -0.33298    1.02173


Fermi level: -0.32863

No gap

Forces in eV/Ang:
  0 Pd   -0.00416   -0.00091   -0.02355
  1 Au   -0.00095   -0.01393   -0.00666
  2 Pd   -0.00214   -0.02783    0.01830
  3 Au   -0.00440   -0.01020   -0.01893
  4 Pd    0.01765   -0.00815    0.02013
  5 Pd    0.00307   -0.02885    0.00230
  6 Pd    0.00447    0.00827    0.02908
  7 Pd    0.01462   -0.00985    0.01926
  8 Pd   -0.02670    0.02297   -0.02065
  9 Au   -0.02303   -0.00330   -0.02397
 10 Pd    0.00652    0.01392   -0.03023
 11 Au    0.00125   -0.00447   -0.03630
 12 Pd    0.01814   -0.00971    0.03583
 13 Pd   -0.01173    0.00438    0.02459
 14 Au   -0.01008    0.00179    0.02559
 15 Pd    0.00597   -0.02490   -0.00624
 16 Pd   -0.00768    0.02467   -0.01757
 17 Pd   -0.01023   -0.01103    0.00564
 18 Pd    0.01127    0.00489   -0.02067
 19 Au    0.00465    0.00121    0.05517
 20 Pd    0.02006    0.02639   -0.01203
 21 Pd   -0.02283   -0.03000   -0.01603
 22 Au   -0.00813   -0.00322   -0.02073
 23 Pd    0.00471    0.00468    0.00436
 24 Pd    0.01346    0.00628   -0.03189
 25 Pd    0.00822    0.01193   -0.00576
 26 Pd    0.01639    0.01238    0.00309
 27 Pd   -0.01457    0.00748    0.02364
 28 Pd    0.01884   -0.01054    0.00235
 29 Pd    0.01571   -0.00078    0.03297
 30 Au   -0.00907    0.00895    0.03152
 31 Pd    0.00030   -0.00453    0.01889
 32 Pd   -0.00195    0.04585   -0.02472
 33 Pd   -0.00969   -0.00036   -0.01530
 34 Pd   -0.02121    0.00898   -0.01129
 35 Au    0.00078   -0.00160   -0.04242
 36 Pd    0.00580    0.01582    0.03976
 37 Pd   -0.00048   -0.01731    0.03485
 38 Pd    0.02080   -0.00506    0.00927
 39 Pd    0.02637   -0.02425   -0.00077
 40 Au   -0.00165    0.02598   -0.00405
 41 Pd   -0.03472   -0.00683   -0.01048
 42 Pd   -0.02352   -0.00552   -0.01369
 43 Pd   -0.00362    0.00343   -0.00644
 44 Pd   -0.02445   -0.01200   -0.01979
 45 Pd    0.02068    0.01585   -0.03780
 46 Au    0.01004    0.02018    0.01576
 47 Pd    0.00129   -0.01244    0.00215

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307412   -0.030330   10.067382    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.068887    2.195354    9.997407    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595802    4.048852   10.829660    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.848822    1.812760   10.669101    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248543    3.683030   11.535093    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488065    1.497833   11.515514    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958381    3.327485   12.463255    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135565    1.134200   12.469390    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700806    2.957426   13.248490    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.872479    0.729788   13.233975    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375139    2.567153   14.077608    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.600619    0.369717   14.059829    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053340    2.194229   14.940278    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303069   -0.000234   14.949209    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.786512    1.850348   15.768955    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605948    4.035908   15.734648    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.537396    1.449454   16.550679    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286067    3.637565   16.550925    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183948    1.072700   17.455532    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.975450    3.277984   17.602072    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884092    0.692496   18.205507    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.727900    2.951437   18.206069    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.579991    0.376956   19.019341    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372592    2.578811   18.944592    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900821    4.418269   10.100024    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700746    6.543997   10.073154    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.163536    8.399037   10.798258    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398532    6.220526   10.834043    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.852687    8.038366   11.481514    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061108    5.887505   11.533061    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.556476    7.694114   12.470096    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736681    5.509557   12.485924    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280784    7.325263   13.282398    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.474729    5.109378   13.284163    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.982551    6.963613   14.059353    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.168701    4.759079   14.053240    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669061    6.569944   14.945470    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.892540    4.399698   14.926269    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.357947    6.241857   15.739767    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160283    8.427849   15.745142    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.101691    5.861281   16.555192    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.917270    8.036259   16.549214    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.814175    5.489190   17.452036    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584579    7.679920   17.444007    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.462196    5.137766   18.166854    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.250678    7.354153   18.192772    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.079003    4.817815   19.084573    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.961183    6.980433   18.961368    ( 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 04:02:57  -137.649636  -3.14
iter:   2 04:04:19  -138.930429  -3.06  -2.75
iter:   3 04:05:40  -137.584591  -3.40  -2.20
iter:   4 04:07:02  -137.555132  -4.29  -3.02
iter:   5 04:08:22  -137.554051c -5.04  -3.50
iter:   6 04:09:44  -137.553084c -5.26  -3.55
iter:   7 04:11:04  -137.552724c -5.43  -3.69
iter:   8 04:12:26  -137.552668c -5.96  -3.84
iter:   9 04:13:47  -137.553932c -6.09  -3.88
iter:  10 04:15:08  -137.552699c -6.13  -3.76
iter:  11 04:16:27  -137.552874c -6.32  -4.13c
iter:  12 04:17:45  -137.552862c -6.81  -4.26c
iter:  13 04:19:03  -137.552799c -6.92  -4.32c
iter:  14 04:20:21  -137.552760c -6.98  -4.47c
iter:  15 04:21:40  -137.552695c -7.30  -4.64c
iter:  16 04:22:59  -137.552799c -7.63c -4.68c

Converged after 16 iterations.

Dipole moment: (-157.344615, -1.650223, -0.036616) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -244.115906
Potential:      +42.839182
External:        +0.000000
XC:             +68.224080
Entropy (-ST):   -2.541650
Local:           -3.229330
--------------------------
Free energy:   -138.823624
Extrapolated:  -137.552799

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44449    1.51397
  0   355     -0.41862    1.41263
  0   356     -0.40280    1.34495
  0   357     -0.36159    1.15242

  1   354     -0.38506    1.26456
  1   355     -0.37151    1.20048
  1   356     -0.34673    1.07916
  1   357     -0.33551    1.02323


Fermi level: -0.33086

No gap

Forces in eV/Ang:
  0 Pd   -0.00843    0.00142   -0.00649
  1 Au   -0.00494   -0.00206   -0.00225
  2 Pd    0.00216   -0.01483    0.00394
  3 Au    0.01118   -0.00731   -0.00864
  4 Pd    0.00441   -0.01042    0.00833
  5 Pd   -0.00065   -0.01308   -0.00047
  6 Pd    0.01136    0.00722   -0.00824
  7 Pd    0.00391   -0.00826   -0.00307
  8 Pd   -0.00380    0.00784    0.00486
  9 Au   -0.00133    0.00228    0.00523
 10 Pd    0.00198    0.00384   -0.00696
 11 Au   -0.01486    0.01717    0.01314
 12 Pd   -0.00427   -0.00650    0.00704
 13 Pd    0.00794    0.00483    0.01392
 14 Au    0.00254   -0.00678   -0.01505
 15 Pd   -0.00010    0.00722   -0.01784
 16 Pd   -0.00310    0.01105   -0.00689
 17 Pd   -0.00940   -0.00089    0.00079
 18 Pd    0.00123    0.00543   -0.01786
 19 Au   -0.00940    0.00699    0.02969
 20 Pd   -0.00043    0.00927    0.00512
 21 Pd   -0.00676   -0.00331    0.00085
 22 Au    0.00433   -0.00927   -0.01679
 23 Pd    0.00303    0.00225    0.00078
 24 Pd    0.00424    0.00223   -0.00995
 25 Pd    0.00203    0.00756    0.00403
 26 Pd    0.01408   -0.01127   -0.01175
 27 Pd   -0.00195    0.00245    0.01630
 28 Pd    0.00660   -0.00720    0.00531
 29 Pd    0.01516    0.00537    0.01507
 30 Au    0.01325   -0.01103   -0.01429
 31 Pd    0.00323   -0.00512   -0.00383
 32 Pd   -0.00997    0.00829   -0.00075
 33 Pd   -0.00783    0.00850    0.00528
 34 Pd    0.00087   -0.00688    0.00234
 35 Au   -0.00828    0.00711    0.00698
 36 Pd    0.00045   -0.01059    0.01680
 37 Pd    0.00420    0.01134    0.00421
 38 Pd   -0.00291   -0.00492   -0.01373
 39 Pd   -0.00346    0.00028   -0.01705
 40 Au   -0.00703    0.00070   -0.00452
 41 Pd   -0.01253    0.00124   -0.00287
 42 Pd   -0.00864   -0.00238   -0.00939
 43 Pd   -0.00030   -0.00048   -0.00928
 44 Pd   -0.00720   -0.00911   -0.01197
 45 Pd    0.00726    0.01002   -0.01960
 46 Au    0.00274    0.00613    0.00612
 47 Pd    0.00658   -0.00355    0.00869

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.856    35.856   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    127.547   127.547   1.1% |
Hamiltonian:                                17.848     0.105   0.0% |
 Atomic:                                     1.943     0.423   0.0% |
  XC Correction:                             1.520     1.520   0.0% |
 Calculate atomic Hamiltonians:             10.858    10.858   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.058     0.058   0.0% |
 XC 3D grid:                                 4.880     4.880   0.0% |
LCAO initialization:                       104.063     0.411   0.0% |
 LCAO eigensolver:                           7.063     0.002   0.0% |
  Calculate projections:                     0.078     0.078   0.0% |
  DenseAtomicCorrection:                     0.042     0.042   0.0% |
  Distribute overlap matrix:                 0.159     0.159   0.0% |
  Orbital Layouts:                           0.736     0.736   0.0% |
  Potential matrix:                          5.994     5.994   0.1% |
  Sum over cells:                            0.051     0.051   0.0% |
 LCAO to grid:                              95.068    95.068   0.9% |
 Set positions (LCAO WFS):                   1.521     0.320   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.842     0.842   0.0% |
  ST tci:                                    0.288     0.288   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.719     0.719   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               10789.555   181.230   1.6% ||
 Davidson:                                9249.520  1658.224  14.9% |-----|
  Apply H:                                 993.147   973.999   8.8% |---|
   HMM T:                                   19.149    19.149   0.2% |
  Subspace diag:                          1584.804     0.046   0.0% |
   calc_h_matrix:                         1194.539   240.925   2.2% ||
    Apply H:                               953.614   933.818   8.4% |--|
     HMM T:                                 19.796    19.796   0.2% |
   diagonalize:                             34.363    34.363   0.3% |
   rotate_psi:                             355.857   355.857   3.2% ||
  calc. matrices:                         3457.842  1500.520  13.5% |----|
   Apply H:                               1957.322  1919.777  17.3% |------|
    HMM T:                                  37.545    37.545   0.3% |
  diagonalize:                             929.638   929.638   8.4% |--|
  rotate_psi:                              625.865   625.865   5.6% |-|
 Density:                                  883.798     0.011   0.0% |
  Atomic density matrices:                   2.199     2.199   0.0% |
  Mix:                                     345.121   345.121   3.1% ||
  Multipole moments:                         0.137     0.137   0.0% |
  Pseudo density:                          536.331   536.322   4.8% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              447.315     2.754   0.0% |
  Atomic:                                   55.139    21.720   0.2% |
   XC Correction:                           33.419    33.419   0.3% |
  Calculate atomic Hamiltonians:           273.666   273.666   2.5% ||
  Communicate:                               0.191     0.191   0.0% |
  Poisson:                                   1.380     1.380   0.0% |
  XC 3D grid:                              114.185   114.185   1.0% |
 Orthonormalize:                            27.693     0.003   0.0% |
  calc_s_matrix:                             4.456     4.456   0.0% |
  inverse-cholesky:                          0.725     0.725   0.0% |
  projections:                              15.360    15.360   0.1% |
  rotate_psi_s:                              7.149     7.149   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      43.924    43.924   0.4% |
-------------------------------------------------------------------
Total:                                             11119.556 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 04:23:24 2023
