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

User:   lacmarco@node027.cluster
Date:   Fri Mar 24 08:45:30 2023
Arch:   x86_64
Pid:    69186
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.52 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        
                   Au             Au              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Au             Au          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Au              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                PAu    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 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 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     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 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 08:49:01  -178.324122
iter:   2 08:50:12  -167.451907  -1.29  -1.20
iter:   3 08:51:24  -170.231277  -1.54  -1.26
iter:   4 08:52:35  -177.837590  -1.14  -1.26
iter:   5 08:53:47  -159.755792  -0.63  -1.28
iter:   6 08:54:58  -148.684614  -1.53  -1.64
iter:   7 08:56:10  -141.188310  -1.69  -1.77
iter:   8 08:57:21  -139.877927  -2.31  -1.81
iter:   9 08:58:33  -139.643559  -2.20  -1.89
iter:  10 08:59:45  -138.186955  -2.45  -1.96
iter:  11 09:00:57  -137.901783  -2.66  -2.08
iter:  12 09:02:08  -137.792122  -2.91  -2.17
iter:  13 09:03:21  -137.659505c -3.13  -2.24
iter:  14 09:04:33  -137.652676c -2.97  -2.34
iter:  15 09:05:45  -137.564239c -3.45  -2.37
iter:  16 09:06:58  -137.708342c -3.59  -2.48
iter:  17 09:08:10  -137.506773c -3.89  -2.43
iter:  18 09:09:21  -137.493189c -3.96  -2.63
iter:  19 09:10:33  -137.491569c -3.82  -2.78
iter:  20 09:11:45  -137.508986c -4.47  -2.91
iter:  21 09:12:57  -137.485781c -4.49  -2.86
iter:  22 09:14:10  -137.482136c -4.38  -3.04
iter:  23 09:15:23  -137.479672c -4.62  -3.31
iter:  24 09:16:35  -137.478871c -5.65  -3.54
iter:  25 09:17:47  -137.478545c -5.86  -3.70
iter:  26 09:18:58  -137.478520c -5.77  -3.79
iter:  27 09:20:08  -137.478887c -6.36  -3.88
iter:  28 09:21:19  -137.478527c -6.37  -3.87
iter:  29 09:22:29  -137.478906c -6.48  -3.95
iter:  30 09:23:38  -137.478843c -6.54  -4.11c
iter:  31 09:24:47  -137.478840c -7.21  -4.29c
iter:  32 09:25:56  -137.478852c -7.47c -4.40c

Converged after 32 iterations.

Dipole moment: (-157.032843, 0.575933, -0.062387) |e|*Ang

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

Kinetic:       -229.923381
Potential:      +27.859906
External:        +0.000000
XC:             +69.332780
Entropy (-ST):   -2.638068
Local:           -3.429123
--------------------------
Free energy:   -138.797886
Extrapolated:  -137.478852

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36860    1.49773
  0   358     -0.35335    1.43820
  0   359     -0.34541    1.40557
  0   360     -0.31667    1.27903

  1   357     -0.31251    1.25974
  1   358     -0.28896    1.14700
  1   359     -0.26537    1.03009
  1   360     -0.25586    0.98257


Fermi level: -0.25935

No gap

Forces in eV/Ang:
  0 Pd    0.17265   -0.08564    0.31604
  1 Pd    0.10714   -0.04790    0.49168
  2 Pd   -0.06282    0.15277    0.09201
  3 Pd   -0.23640    0.19657   -0.01304
  4 Pd    0.06329    0.12960   -0.24983
  5 Au    0.18173    0.28679   -0.84311
  6 Pd   -0.05184    0.03747   -0.08328
  7 Pd    0.07693    0.18718   -0.06787
  8 Pd   -0.10789    0.20803    0.06038
  9 Pd   -0.17976    0.21180    0.07370
 10 Pd    0.15087    0.22413    0.22701
 11 Au    0.00523    0.31019    0.24424
 12 Pd    0.04208    0.11185   -0.28907
 13 Pd    0.13946    0.12991   -0.09418
 14 Pd   -0.10787    0.38308   -0.17477
 15 Pd   -0.07757   -0.17126   -0.18742
 16 Pd    0.02580    0.05528    0.02169
 17 Pd    0.22828    0.09153   -0.24080
 18 Au   -0.01551   -0.12343    0.47148
 19 Pd    0.13025    0.25889    0.16037
 20 Au   -0.02752    0.17756    0.52615
 21 Pd   -0.13836    0.03131   -0.09194
 22 Pd    0.02147    0.05098   -0.22047
 23 Au   -0.09491   -0.06293    0.19833
 24 Pd    0.05586   -0.11510    0.47552
 25 Pd    0.15453   -0.15777    0.37009
 26 Pd   -0.12194    0.10666   -0.04782
 27 Pd   -0.07043   -0.05740    0.02914
 28 Au   -0.22362   -0.23400   -0.86522
 29 Pd   -0.03102   -0.18254   -0.34667
 30 Pd    0.14792   -0.14094   -0.30398
 31 Pd   -0.04868   -0.17902   -0.18639
 32 Au    0.03362   -0.03721   -0.01574
 33 Pd    0.04063   -0.22772   -0.07639
 34 Pd   -0.24596   -0.29563    0.07466
 35 Pd    0.07964   -0.15008    0.12991
 36 Au    0.19807   -0.33078   -0.10447
 37 Pd   -0.14847   -0.14937   -0.11263
 38 Pd    0.13748    0.01226   -0.01284
 39 Pd   -0.13103   -0.05178   -0.19897
 40 Pd   -0.02479   -0.20448    0.09193
 41 Au    0.01500   -0.17087    0.32384
 42 Pd   -0.09922   -0.23074    0.38472
 43 Pd    0.12052   -0.04745    0.38963
 44 Au   -0.16648    0.28081    0.33160
 45 Pd    0.05940   -0.18223   -0.02473
 46 Pd    0.13771    0.15302   -0.35930
 47 Pd   -0.11527   -0.15051   -0.29923

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298151   -0.008564   10.031604    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086786    2.193855   10.049168    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581824    4.046127   10.828588    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769281    1.851861   10.818082    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287214    3.677369   11.613790    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.503872    1.494442   11.554463    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968481    3.301715   12.449832    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186172    1.118040   12.451373    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679725    2.952330   13.283584    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.877351    0.754062   13.284916    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398380    2.587498   14.119634    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588629    0.397460   14.121357    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080280    2.209830   14.887412    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294832    0.012991   14.906902    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782134    1.870512   15.718229    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580349    4.013723   15.716964    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488280    1.471292   16.557262    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303713    3.673561   16.531013    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.176928    1.086979   17.421627    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986691    3.323857   17.390517    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.892575    0.750638   18.246481    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676677    2.934657   18.184672    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590254    0.371539   18.991206    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.373802    2.558793   19.033086    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876845    4.385780   10.047552    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681897    6.580158   10.037009    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166285    8.438806   10.814604    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376250    6.223754   10.822300    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.848896    8.038298   11.552251    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072970    5.844800   11.604106    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.578830    7.681163   12.427762    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763983    5.478710   12.439521    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.284248    7.325096   13.275972    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489763    5.107399   13.269907    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.949069    6.932813   14.104399    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186443    4.748723   14.109924    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.686251    6.562857   14.905873    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856412    4.382353   14.905057    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.397041    6.230721   15.734422    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165376    8.422962   15.715810    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.073593    5.842606   16.564286    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.872758    8.044612   16.587477    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.758929    5.473538   17.412952    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576090    7.690513   17.413443    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.469052    5.158253   18.227026    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286826    7.310593   18.191394    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.192250    4.779033   18.977322    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.962138    6.947325   18.983330    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:27:52  -150.086835  -1.34
iter:   2 09:29:04  -202.024613  -0.99  -1.71
iter:   3 09:30:10  -144.426061  -1.59  -1.37
iter:   4 09:31:24  -138.758851  -2.07  -1.92
iter:   5 09:32:41  -138.238151  -2.84  -2.34
iter:   6 09:33:57  -138.135087  -2.91  -2.46
iter:   7 09:35:13  -138.131617c -3.41  -2.43
iter:   8 09:36:32  -137.927291c -3.48  -2.49
iter:   9 09:37:49  -137.887698c -3.92  -2.70
iter:  10 09:38:58  -137.891052c -4.09  -2.85
iter:  11 09:40:06  -137.875139c -4.42  -2.90
iter:  12 09:41:13  -137.873577c -4.79  -3.05
iter:  13 09:42:21  -137.878345c -4.50  -3.12
iter:  14 09:43:29  -137.872612c -4.85  -3.08
iter:  15 09:44:35  -137.870901c -4.87  -3.26
iter:  16 09:45:44  -137.870148c -5.30  -3.30
iter:  17 09:46:51  -137.870036c -5.51  -3.46
iter:  18 09:47:59  -137.868617c -5.54  -3.43
iter:  19 09:49:06  -137.868605c -5.58  -3.71
iter:  20 09:50:12  -137.869126c -5.59  -3.76
iter:  21 09:51:19  -137.868291c -6.27  -3.78
iter:  22 09:52:27  -137.868745c -6.25  -3.97
iter:  23 09:53:35  -137.868302c -6.54  -3.99
iter:  24 09:54:42  -137.868367c -6.76  -4.15c
iter:  25 09:55:49  -137.868335c -6.96  -4.21c
iter:  26 09:56:56  -137.868352c -7.14  -4.32c
iter:  27 09:58:04  -137.868243c -7.12  -4.35c
iter:  28 09:59:11  -137.868343c -7.25  -4.37c
iter:  29 10:00:19  -137.868266c -7.43c -4.54c

Converged after 29 iterations.

Dipole moment: (-152.646878, 0.002292, -0.063559) |e|*Ang

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

Kinetic:       -236.863264
Potential:      +33.531753
External:        +0.000000
XC:             +70.241071
Entropy (-ST):   -2.633766
Local:           -3.460943
--------------------------
Free energy:   -139.185149
Extrapolated:  -137.868266

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37283    1.48682
  0   358     -0.35621    1.42090
  0   359     -0.35064    1.39770
  0   360     -0.31865    1.25520

  1   357     -0.31994    1.26124
  1   358     -0.29228    1.12839
  1   359     -0.27215    1.02846
  1   360     -0.26105    0.97300


Fermi level: -0.26645

No gap

Forces in eV/Ang:
  0 Pd    0.16012   -0.08534    0.10374
  1 Pd    0.03120   -0.00741    0.22853
  2 Pd    0.00943    0.04362    0.02037
  3 Pd   -0.01482    0.03006    0.07147
  4 Pd    0.01703    0.11139   -0.14399
  5 Au   -0.08301    0.05875   -0.28833
  6 Pd   -0.07060    0.08470    0.06110
  7 Pd   -0.10055    0.08813    0.07236
  8 Pd    0.04600   -0.02363   -0.11445
  9 Pd    0.09626   -0.02517   -0.04726
 10 Pd    0.02420    0.01561   -0.09035
 11 Au   -0.01957   -0.07273   -0.25601
 12 Pd   -0.00993   -0.01956    0.05443
 13 Pd   -0.01085    0.05678   -0.01523
 14 Pd   -0.13885   -0.00068    0.08482
 15 Pd    0.03519   -0.00555    0.07588
 16 Pd    0.08607    0.02636    0.07710
 17 Pd    0.01511   -0.05240    0.07921
 18 Au    0.08254    0.00941    0.21968
 19 Pd    0.03337   -0.01705    0.10118
 20 Au   -0.07408    0.10328    0.18307
 21 Pd    0.00306    0.03425   -0.03934
 22 Pd    0.01182    0.05802   -0.08009
 23 Au   -0.07904    0.11994    0.02723
 24 Pd    0.02181   -0.06369    0.18882
 25 Pd    0.13342   -0.13585    0.10280
 26 Pd   -0.05535   -0.00445    0.00711
 27 Pd    0.05952   -0.07069   -0.00958
 28 Au   -0.07241    0.08226   -0.24578
 29 Pd   -0.10806   -0.05590   -0.19118
 30 Pd   -0.14315    0.09697    0.04601
 31 Pd   -0.09356    0.05239    0.07497
 32 Au    0.01687   -0.08288   -0.12080
 33 Pd    0.11143   -0.09549   -0.04379
 34 Pd    0.08282   -0.01291   -0.05693
 35 Pd    0.01779   -0.00343   -0.08435
 36 Au   -0.02493    0.02940   -0.00494
 37 Pd   -0.06859    0.03231   -0.02617
 38 Pd    0.00132   -0.04397    0.02259
 39 Pd    0.05375    0.10714    0.09507
 40 Pd    0.05025   -0.03409   -0.08604
 41 Au   -0.00851   -0.04783   -0.09250
 42 Pd    0.02028   -0.11455    0.16310
 43 Pd    0.03136   -0.02932    0.12787
 44 Au   -0.07275   -0.03667    0.14071
 45 Pd    0.07590   -0.02040   -0.03526
 46 Pd    0.00573    0.00674   -0.20409
 47 Pd   -0.08547   -0.08524   -0.08330

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.321550   -0.020902   10.051035    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092882    2.191938   10.087695    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581675    4.054713   10.833030    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.762505    1.859687   10.826642    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290642    3.693845   11.590770    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.497415    1.507701   11.501196    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958672    3.312966   12.455641    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175356    1.132847   12.458895    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683152    2.953760   13.270703    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885487    0.755382   13.280618    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404526    2.594116   14.113217    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.586320    0.394961   14.094828    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079933    2.209752   14.888093    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296408    0.022725   14.903050    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.762718    1.878441   15.725056    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583076    4.009456   15.722422    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499456    1.475706   16.567243    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310356    3.669001   16.535765    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.186804    1.085560   17.458638    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993539    3.327165   17.406375    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.882844    0.767115   18.280110    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674161    2.939545   18.177887    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592164    0.379775   18.976698    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.362048    2.572300   19.040599    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880709    4.375501   10.080834    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701618    6.560069   10.057455    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156894    8.440487   10.814483    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382132    6.213817   10.821725    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.835270    8.043570   11.503780    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058967    5.834074   11.573228    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564233    7.690199   12.427090    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751403    5.481441   12.444888    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.287036    7.314076   13.260714    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504383    5.090835   13.262898    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.954159    6.925035   14.098925    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190307    4.745160   14.102217    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.687313    6.559571   14.903077    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.844829    4.383222   14.899467    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.400080    6.225544   15.736945    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169278    8.435119   15.723396    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.079285    5.834117   16.555576    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.872021    8.035127   16.582820    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.759361    5.454555   17.441155    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582487    7.685896   17.437395    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.456578    5.159596   18.251350    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.297448    7.304260   18.186520    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.195839    4.783067   18.944585    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.949165    6.933643   18.966777    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:01:58  -142.233242  -1.84
iter:   2 10:03:04  -168.551100  -1.44  -1.94
iter:   3 10:04:11  -140.840093  -1.99  -1.56
iter:   4 10:05:19  -138.200376  -2.50  -2.13
iter:   5 10:06:26  -138.049554  -3.21  -2.60
iter:   6 10:07:33  -138.057143c -3.53  -2.73
iter:   7 10:08:40  -138.008493c -4.15  -2.79
iter:   8 10:09:47  -137.989887c -4.39  -2.90
iter:   9 10:10:53  -137.986928c -4.41  -3.09
iter:  10 10:12:01  -137.984379c -4.87  -3.23
iter:  11 10:13:08  -137.983959c -5.16  -3.36
iter:  12 10:14:08  -137.983168c -5.02  -3.43
iter:  13 10:15:05  -137.983310c -5.53  -3.62
iter:  14 10:16:00  -137.984078c -5.61  -3.64
iter:  15 10:16:56  -137.983063c -5.87  -3.72
iter:  16 10:17:52  -137.982886c -5.91  -3.75
iter:  17 10:18:47  -137.982853c -6.12  -3.99
iter:  18 10:19:55  -137.982501c -6.42  -4.03c
iter:  19 10:21:16  -137.982457c -6.61  -4.18c
iter:  20 10:22:37  -137.982480c -7.06  -4.31c
iter:  21 10:23:58  -137.982361c -6.90  -4.34c
iter:  22 10:25:19  -137.982428c -7.38  -4.36c
iter:  23 10:26:40  -137.982447c -7.45c -4.57c

Converged after 23 iterations.

Dipole moment: (-151.378936, 0.420139, -0.060808) |e|*Ang

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

Kinetic:       -238.609513
Potential:      +34.869470
External:        +0.000000
XC:             +70.503575
Entropy (-ST):   -2.622540
Local:           -3.434708
--------------------------
Free energy:   -139.293717
Extrapolated:  -137.982447

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38044    1.48601
  0   358     -0.35982    1.40340
  0   359     -0.35687    1.39097
  0   360     -0.32530    1.24970

  1   357     -0.32666    1.25609
  1   358     -0.30074    1.13153
  1   359     -0.27802    1.01871
  1   360     -0.26753    0.96627


Fermi level: -0.27428

No gap

Forces in eV/Ang:
  0 Pd    0.08843   -0.07138    0.02825
  1 Pd   -0.00149    0.00018    0.06268
  2 Pd    0.02245    0.00400   -0.02117
  3 Pd    0.01758   -0.01732    0.02772
  4 Pd   -0.02943   -0.00362   -0.10729
  5 Au   -0.02443    0.00131   -0.14890
  6 Pd   -0.03289    0.01627    0.15782
  7 Pd   -0.09226    0.00365    0.11548
  8 Pd    0.03610   -0.03266    0.00680
  9 Pd    0.01255   -0.05492   -0.02029
 10 Pd   -0.05102   -0.05779   -0.08357
 11 Au   -0.00886    0.00796   -0.09972
 12 Pd   -0.02723   -0.03032    0.10244
 13 Pd   -0.01022   -0.01429    0.05818
 14 Pd    0.03497   -0.08492    0.02327
 15 Pd    0.01067    0.01982    0.01753
 16 Pd    0.02590   -0.06314   -0.08495
 17 Pd   -0.02466   -0.06509    0.02832
 18 Au   -0.00888    0.02153    0.10821
 19 Pd   -0.01025   -0.05031    0.05220
 20 Au    0.04511   -0.01060    0.10559
 21 Pd    0.02021   -0.02926    0.01945
 22 Pd   -0.03797    0.02725   -0.04710
 23 Au   -0.03881    0.09809    0.03369
 24 Pd    0.01869   -0.02059    0.02197
 25 Pd    0.08057   -0.06864    0.01814
 26 Pd    0.00107   -0.02252    0.01232
 27 Pd    0.02634   -0.01850   -0.04496
 28 Au   -0.02409    0.01719   -0.13043
 29 Pd   -0.02340    0.05663   -0.12049
 30 Pd   -0.08373    0.05984    0.08425
 31 Pd   -0.03684    0.10628    0.11228
 32 Au   -0.00546    0.03127    0.02965
 33 Pd   -0.00348    0.03756    0.02533
 34 Pd    0.02262    0.06692   -0.11202
 35 Pd   -0.02128    0.03070   -0.05295
 36 Au    0.02722    0.02430    0.06708
 37 Pd    0.04804    0.01605    0.03675
 38 Pd   -0.01952   -0.00816   -0.00174
 39 Pd    0.01891    0.03327    0.02613
 40 Pd    0.04706    0.01791   -0.17124
 41 Au    0.03217    0.05549   -0.09643
 42 Pd    0.01818    0.01903    0.03104
 43 Pd    0.00116   -0.01344    0.00478
 44 Au   -0.00073   -0.01137    0.06890
 45 Pd    0.01622    0.00677   -0.03666
 46 Pd   -0.03709   -0.03510   -0.05956
 47 Pd   -0.02075    0.00310   -0.03494

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.344702   -0.036679   10.065560    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096010    2.190754   10.115966    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584214    4.060034   10.832520    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.760057    1.862101   10.833584    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.288243    3.700576   11.564126    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.493576    1.515770   11.451162    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949807    3.319742   12.479904    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158865    1.140696   12.477728    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688454    2.951795   13.267824    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888198    0.750155   13.276946    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400897    2.590477   14.101226    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.584264    0.398699   14.073558    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076287    2.206525   14.900132    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297020    0.025514   14.909171    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.759787    1.873057   15.728932    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584739    4.008947   15.724831    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507488    1.468624   16.558555    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311629    3.658866   16.538914    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.188817    1.086840   17.492826    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995905    3.323840   17.421415    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.885715    0.773358   18.313328    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674695    2.937331   18.177319    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587511    0.387246   18.962212    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.351150    2.590751   19.050401    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885436    4.367571   10.101105    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.722117    6.541153   10.071457    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.152376    8.438966   10.815714    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387287    6.206955   10.815255    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.824435    8.045345   11.457901    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.050245    5.836556   11.540796    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548451    7.700593   12.435819    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741016    5.495994   12.461170    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.287594    7.314355   13.259497    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.509488    5.087956   13.263286    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.956533    6.928807   14.081399    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189440    4.746732   14.093178    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.693884    6.558289   14.910761    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.846128    4.384218   14.901626    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.399822    6.222655   15.737438    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171969    8.443713   15.727690    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087919    5.831467   16.528418    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.876644    8.038010   16.570644    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.761074    5.448071   17.459952    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586259    7.681768   17.450894    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.450212    5.161530   18.273736    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.304238    7.300986   18.179148    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.193202    4.781050   18.920289    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.940256    6.927589   18.952476    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:28:35  -138.557117  -2.15
iter:   2 10:29:51  -142.262519  -2.37  -2.39
iter:   3 10:31:09  -138.358430  -2.71  -1.99
iter:   4 10:32:29  -138.055073  -3.45  -2.54
iter:   5 10:33:51  -138.058226c -3.96  -3.02
iter:   6 10:35:14  -138.044936c -4.39  -2.99
iter:   7 10:36:41  -138.041874c -4.49  -3.17
iter:   8 10:38:14  -138.040020c -4.76  -3.30
iter:   9 10:39:36  -138.039649c -5.07  -3.45
iter:  10 10:40:56  -138.040309c -5.21  -3.51
iter:  11 10:42:15  -138.038844c -5.50  -3.60
iter:  12 10:43:29  -138.039032c -5.68  -3.72
iter:  13 10:44:44  -138.039104c -5.95  -3.86
iter:  14 10:45:58  -138.038879c -6.23  -3.96
iter:  15 10:47:14  -138.038910c -6.17  -4.00c
iter:  16 10:48:24  -138.038765c -6.49  -4.13c
iter:  17 10:49:38  -138.038669c -6.76  -4.20c
iter:  18 10:50:53  -138.038822c -7.05  -4.26c
iter:  19 10:52:09  -138.038660c -7.14  -4.22c
iter:  20 10:53:23  -138.038691c -6.95  -4.36c
iter:  21 10:54:27  -138.038755c -7.34  -4.48c
iter:  22 10:55:35  -138.038710c -7.52c -4.58c

Converged after 22 iterations.

Dipole moment: (-151.062605, 1.215086, -0.058719) |e|*Ang

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

Kinetic:       -240.577553
Potential:      +36.438592
External:        +0.000000
XC:             +70.825998
Entropy (-ST):   -2.610863
Local:           -3.420315
--------------------------
Free energy:   -139.344142
Extrapolated:  -138.038710

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39068    1.48696
  0   358     -0.36705    1.39178
  0   359     -0.36394    1.37856
  0   360     -0.33444    1.24575

  1   357     -0.33539    1.25018
  1   358     -0.31151    1.13536
  1   359     -0.28643    1.01083
  1   360     -0.27591    0.95823


Fermi level: -0.28427

No gap

Forces in eV/Ang:
  0 Pd    0.00141   -0.03265   -0.00646
  1 Pd   -0.00108   -0.00767   -0.00547
  2 Pd   -0.01152   -0.02737    0.00300
  3 Pd    0.00729   -0.01314    0.01293
  4 Pd   -0.02453   -0.04913   -0.01049
  5 Au    0.01457   -0.06827   -0.04271
  6 Pd    0.01569   -0.01545    0.07614
  7 Pd   -0.03431   -0.03963    0.04661
  8 Pd   -0.00376    0.00925    0.01744
  9 Pd   -0.03802   -0.00767    0.00212
 10 Pd   -0.04970   -0.01478   -0.04000
 11 Au   -0.00054   -0.00929   -0.06878
 12 Pd   -0.01395   -0.01276    0.11126
 13 Pd   -0.00649   -0.04186    0.09709
 14 Pd    0.06317   -0.06122    0.01400
 15 Pd    0.02384   -0.00471    0.02390
 16 Pd    0.01852   -0.02078   -0.04677
 17 Pd   -0.05431   -0.02283   -0.03685
 18 Au   -0.02890    0.00278    0.04391
 19 Pd   -0.00211   -0.04593   -0.01265
 20 Au    0.01521   -0.06137    0.00209
 21 Pd    0.02962   -0.02284    0.00935
 22 Pd    0.00271   -0.00055   -0.00656
 23 Au   -0.02723    0.00954    0.00399
 24 Pd    0.01638    0.00131   -0.01020
 25 Pd    0.00822    0.00997   -0.02079
 26 Pd    0.02013    0.00290    0.01675
 27 Pd    0.00243    0.02694   -0.00593
 28 Au    0.06709   -0.00605   -0.04111
 29 Pd    0.02904    0.04417   -0.01900
 30 Pd   -0.01307    0.02288    0.03966
 31 Pd    0.01719    0.03592    0.03144
 32 Au   -0.05046    0.04335    0.03607
 33 Pd   -0.04834    0.07784    0.01325
 34 Pd    0.01123    0.08251   -0.08537
 35 Pd   -0.04769    0.01343   -0.03089
 36 Au   -0.00283    0.04536    0.07505
 37 Pd    0.07208   -0.01024    0.07562
 38 Pd    0.01004   -0.01878    0.02712
 39 Pd   -0.00052   -0.00355    0.03691
 40 Pd    0.01464    0.03093   -0.07632
 41 Au   -0.00007    0.03226   -0.05147
 42 Pd   -0.00011    0.06622   -0.03850
 43 Pd   -0.00339    0.00429   -0.03166
 44 Au    0.01516    0.02132   -0.00903
 45 Pd   -0.00851    0.01486   -0.04198
 46 Pd   -0.02269   -0.00359    0.00634
 47 Pd    0.01769    0.03144   -0.03944

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.351932   -0.045187   10.070025    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097294    2.189270   10.125463    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583074    4.058702   10.833472    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759412    1.862055   10.837434    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285183    3.697595   11.555051    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.494286    1.510439   11.429443    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949036    3.320326   12.494440    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150444    1.139017   12.487762    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689140    2.953113   13.268135    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884492    0.748732   13.276183    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394854    2.589062   14.093605    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.583573    0.398342   14.058308    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073888    2.204489   14.916108    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296692    0.021985   14.922062    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.764918    1.865792   15.731935    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588279    4.007499   15.728664    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512607    1.465326   16.552254    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306029    3.653777   16.534948    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.186605    1.087068   17.509462    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997046    3.318162   17.424527    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.886983    0.768800   18.324136    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678072    2.934642   18.177483    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587297    0.389524   18.956809    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.344243    2.596686   19.053804    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888894    4.364975   10.107957    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.729297    6.536529   10.074199    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.152876    8.439428   10.817985    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389082    6.207949   10.813341    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.829184    8.045147   11.437641    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.050747    5.841109   11.528556    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542532    7.706182   12.441881    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.739852    5.503184   12.468388    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.281618    7.318602   13.262088    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505972    5.095123   13.264114    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.958609    6.938661   14.066888    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183763    4.748081   14.086941    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.695097    6.562981   14.921217    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853993    4.382959   14.910848    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.401622    6.219163   15.741266    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172632    8.446108   15.733748    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091931    5.833656   16.513025    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.877381    8.041273   16.561876    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.761260    5.452835   17.462198    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587415    7.680981   17.452597    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.449326    5.165175   18.279845    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.305670    7.301297   18.171884    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.190466    4.780941   18.912476    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.939267    6.928722   18.942544    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:57:15  -138.184868  -2.66
iter:   2 10:58:22  -138.355305  -3.18  -2.69
iter:   3 10:59:29  -138.379605c -3.41  -2.55
iter:   4 11:00:36  -138.064193c -3.97  -2.48
iter:   5 11:01:41  -138.061130c -4.74  -3.26
iter:   6 11:02:49  -138.059311c -4.83  -3.35
iter:   7 11:03:56  -138.058799c -5.04  -3.49
iter:   8 11:05:02  -138.058793c -5.50  -3.63
iter:   9 11:06:09  -138.058881c -5.61  -3.72
iter:  10 11:07:15  -138.059136c -5.80  -3.83
iter:  11 11:08:22  -138.058657c -5.85  -3.63
iter:  12 11:09:29  -138.058506c -6.30  -4.00
iter:  13 11:10:37  -138.058404c -6.49  -4.10c
iter:  14 11:11:46  -138.058306c -6.43  -4.25c
iter:  15 11:12:53  -138.058316c -6.86  -4.43c
iter:  16 11:14:00  -138.058209c -7.04  -4.48c
iter:  17 11:15:07  -138.058312c -7.44c -4.34c

Converged after 17 iterations.

Dipole moment: (-150.802863, 1.767064, -0.055929) |e|*Ang

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

Kinetic:       -240.662467
Potential:      +36.433601
External:        +0.000000
XC:             +70.870869
Entropy (-ST):   -2.607554
Local:           -3.396538
--------------------------
Free energy:   -139.362089
Extrapolated:  -138.058312

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39523    1.48734
  0   358     -0.37160    1.39220
  0   359     -0.36735    1.37409
  0   360     -0.33855    1.24415

  1   357     -0.33928    1.24756
  1   358     -0.31635    1.13727
  1   359     -0.28988    1.00583
  1   360     -0.27935    0.95320


Fermi level: -0.28872

No gap

Forces in eV/Ang:
  0 Pd   -0.00931   -0.01698   -0.02641
  1 Pd   -0.00405   -0.00325   -0.00021
  2 Pd    0.00397   -0.02714    0.01505
  3 Pd    0.00578   -0.01621    0.00925
  4 Pd   -0.01253   -0.01862    0.00997
  5 Au    0.00712   -0.03409   -0.02466
  6 Pd   -0.00033   -0.01022    0.03230
  7 Pd    0.00184   -0.01374    0.02372
  8 Pd   -0.00561    0.00922    0.00810
  9 Pd   -0.03555    0.01248    0.00835
 10 Pd   -0.02570   -0.00271   -0.03375
 11 Au   -0.00149    0.01162   -0.02426
 12 Pd   -0.00842    0.00354    0.04239
 13 Pd   -0.00764   -0.01897    0.05898
 14 Pd    0.05150   -0.03115   -0.00137
 15 Pd    0.00562    0.00549    0.01343
 16 Pd   -0.00713   -0.01568   -0.02484
 17 Pd   -0.01641    0.00866   -0.00926
 18 Au   -0.01969    0.01013    0.04128
 19 Pd   -0.00000   -0.01147   -0.00346
 20 Au    0.00412   -0.02492   -0.01606
 21 Pd   -0.00525    0.00085   -0.00198
 22 Pd    0.01274   -0.01234   -0.00288
 23 Au   -0.01018   -0.00376   -0.00229
 24 Pd    0.00014    0.00938   -0.00171
 25 Pd    0.00136    0.01222   -0.02954
 26 Pd    0.03457    0.00079    0.02118
 27 Pd    0.00817    0.00026    0.01754
 28 Au    0.03440   -0.00215   -0.03277
 29 Pd    0.01585    0.01324    0.00591
 30 Pd    0.02086   -0.01563    0.00933
 31 Pd    0.02262    0.00257    0.00760
 32 Au   -0.02425    0.01941    0.02436
 33 Pd   -0.04433    0.04978   -0.00406
 34 Pd   -0.01389    0.02904   -0.05310
 35 Pd   -0.00332    0.00651   -0.02774
 36 Au   -0.00472    0.01339    0.03111
 37 Pd    0.02583    0.00436    0.03267
 38 Pd    0.00451   -0.01652    0.00805
 39 Pd   -0.00620   -0.00794    0.00689
 40 Pd    0.00406   -0.00932   -0.03020
 41 Au    0.00154    0.03321   -0.02892
 42 Pd    0.00149    0.02138   -0.02856
 43 Pd   -0.01313    0.01181   -0.01135
 44 Au    0.00237    0.01351   -0.01880
 45 Pd   -0.00885    0.00067   -0.00920
 46 Pd   -0.00157   -0.00030   -0.01017
 47 Pd    0.01778    0.01262   -0.02582

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356069   -0.052780   10.069355    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097646    2.188062   10.133235    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583654    4.054705   10.836563    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759592    1.859978   10.841351    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282173    3.695277   11.550245    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.494851    1.504629   11.411050    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947298    3.320134   12.506719    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146086    1.137868   12.496919    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689122    2.954934   13.268414    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.878224    0.750023   13.276738    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388789    2.588273   14.084052    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.582771    0.400267   14.045916    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071399    2.204181   14.929164    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295411    0.018621   14.936159    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773592    1.858341   15.733455    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590630    4.007726   15.732732    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514360    1.461374   16.546140    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302118    3.652546   16.532915    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.183489    1.088916   17.526804    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998029    3.314423   17.427229    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.887614    0.764889   18.329646    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678062    2.934158   18.176687    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589138    0.389296   18.952526    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.338746    2.600355   19.055723    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890587    4.364438   10.113642    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.734752    6.534245   10.072505    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.157904    8.439649   10.822375    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391893    6.206990   10.815172    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.834589    8.045333   11.418998    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051847    5.844194   11.521105    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541917    7.706726   12.446040    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741590    5.507224   12.473638    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.275983    7.322393   13.265805    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498858    5.104341   13.263215    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.957489    6.946340   14.051674    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181731    4.749514   14.079012    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.695222    6.566388   14.930060    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860012    4.383539   14.918922    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.403063    6.214703   15.743977    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172321    8.447081   15.737660    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.094954    5.831924   16.500394    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.878201    8.047520   16.552897    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.761782    5.456016   17.461499    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586252    7.682098   17.453914    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.448081    5.168709   18.281982    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.305906    7.300821   18.167228    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.189389    4.780921   18.904133    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.940352    6.929748   18.932924    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:16:46  -138.270646  -2.78
iter:   2 11:17:53  -141.350791  -2.66  -2.58
iter:   3 11:19:01  -138.109101  -3.07  -2.01
iter:   4 11:20:08  -138.072250  -3.92  -2.98
iter:   5 11:21:15  -138.068687c -4.83  -3.24
iter:   6 11:22:23  -138.067654c -5.05  -3.38
iter:   7 11:23:30  -138.066768c -5.16  -3.44
iter:   8 11:24:39  -138.066455c -5.37  -3.62
iter:   9 11:25:46  -138.067225c -5.74  -3.72
iter:  10 11:26:53  -138.066281c -5.86  -3.73
iter:  11 11:28:01  -138.066375c -5.93  -3.95
iter:  12 11:29:04  -138.066200c -6.35  -4.06c
iter:  13 11:29:59  -138.066284c -6.51  -4.15c
iter:  14 11:30:54  -138.066082c -6.80  -4.18c
iter:  15 11:31:50  -138.066258c -6.87  -4.38c
iter:  16 11:32:45  -138.066023c -7.03  -4.27c
iter:  17 11:33:41  -138.066072c -7.37  -4.61c
iter:  18 11:34:37  -138.066042c -7.57c -4.70c

Converged after 18 iterations.

Dipole moment: (-150.470356, 2.370660, -0.055881) |e|*Ang

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

Kinetic:       -240.724111
Potential:      +36.462474
External:        +0.000000
XC:             +70.906756
Entropy (-ST):   -2.605280
Local:           -3.408522
--------------------------
Free energy:   -139.368682
Extrapolated:  -138.066042

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39825    1.48741
  0   358     -0.37474    1.39280
  0   359     -0.36957    1.37073
  0   360     -0.34135    1.24319

  1   357     -0.34196    1.24608
  1   358     -0.31941    1.13760
  1   359     -0.29189    1.00086
  1   360     -0.28177    0.95032


Fermi level: -0.29171

No gap

Forces in eV/Ang:
  0 Pd    0.00821   -0.00771   -0.01445
  1 Pd    0.00128   -0.00719    0.00986
  2 Pd   -0.00422   -0.00927    0.00603
  3 Pd   -0.00757    0.00705    0.00257
  4 Pd   -0.00273   -0.00802    0.02870
  5 Au    0.01938   -0.01742    0.00393
  6 Pd    0.00723   -0.00088   -0.00385
  7 Pd    0.00004   -0.00847   -0.00074
  8 Pd   -0.01217    0.00861    0.01304
  9 Pd   -0.01195    0.02034    0.02606
 10 Pd   -0.00490    0.01975   -0.00019
 11 Au    0.00413    0.00209   -0.01905
 12 Pd   -0.00663    0.00891    0.01923
 13 Pd    0.00025    0.00702    0.02101
 14 Pd    0.00760    0.01485   -0.01466
 15 Pd    0.00646   -0.00336   -0.01075
 16 Pd   -0.00059    0.02109   -0.00043
 17 Pd   -0.00386    0.00236   -0.01739
 18 Au   -0.00717    0.00912    0.01983
 19 Pd    0.00363    0.00047   -0.00729
 20 Au    0.00194   -0.00152   -0.02724
 21 Pd   -0.00974    0.00235    0.00096
 22 Pd    0.00926   -0.01279    0.00401
 23 Au   -0.00862   -0.00207   -0.00475
 24 Pd    0.00094   -0.00213    0.01314
 25 Pd    0.00910   -0.00653   -0.02175
 26 Pd    0.00191    0.00308    0.01405
 27 Pd    0.00579   -0.00297    0.01698
 28 Au    0.02393   -0.01225   -0.00037
 29 Pd    0.01266   -0.00539    0.02694
 30 Pd    0.02047   -0.00828   -0.00718
 31 Pd    0.00770   -0.01055   -0.01031
 32 Au   -0.00296    0.00063    0.02011
 33 Pd   -0.01491    0.00415    0.01591
 34 Pd   -0.00956    0.00363   -0.01367
 35 Pd   -0.00741   -0.00029   -0.00435
 36 Au   -0.01615    0.00290   -0.00944
 37 Pd    0.00180   -0.00653   -0.00186
 38 Pd    0.00689   -0.00937   -0.00681
 39 Pd   -0.01140   -0.00936    0.00020
 40 Pd    0.00195    0.00366   -0.00292
 41 Au   -0.01904   -0.00887   -0.00713
 42 Pd   -0.00978    0.00806   -0.01486
 43 Pd   -0.00632    0.00813    0.01043
 44 Au   -0.00095    0.00138   -0.00912
 45 Pd   -0.00369   -0.00459    0.00669
 46 Pd    0.00726    0.00685   -0.00580
 47 Pd    0.01352   -0.00096   -0.02453

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.700    34.700   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    132.789   132.789   1.3% ||
Hamiltonian:                                22.841     0.113   0.0% |
 Atomic:                                     5.390     4.434   0.0% |
  XC Correction:                             0.956     0.956   0.0% |
 Calculate atomic Hamiltonians:             12.103    12.103   0.1% |
 Communicate:                                0.035     0.035   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 5.134     5.134   0.1% |
LCAO initialization:                       121.314     0.330   0.0% |
 LCAO eigensolver:                           6.607     0.004   0.0% |
  Calculate projections:                     0.041     0.041   0.0% |
  DenseAtomicCorrection:                     0.049     0.049   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           0.545     0.545   0.0% |
  Potential matrix:                          5.896     5.896   0.1% |
  Sum over cells:                            0.056     0.056   0.0% |
 LCAO to grid:                             112.986   112.986   1.1% |
 Set positions (LCAO WFS):                   1.391     0.319   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.768     0.768   0.0% |
  ST tci:                                    0.242     0.242   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.791     0.791   0.0% |
Redistribute:                                0.044     0.044   0.0% |
SCF-cycle:                                9812.392   470.351   4.6% |-|
 Davidson:                                8039.964  1419.043  14.0% |-----|
  Apply H:                                 870.722   853.821   8.4% |--|
   HMM T:                                   16.901    16.901   0.2% |
  Subspace diag:                          1402.740     0.036   0.0% |
   calc_h_matrix:                         1078.673   221.309   2.2% ||
    Apply H:                               857.365   839.754   8.3% |--|
     HMM T:                                 17.611    17.611   0.2% |
   diagonalize:                             24.115    24.115   0.2% |
   rotate_psi:                             299.916   299.916   2.9% ||
  calc. matrices:                         3032.729  1327.689  13.1% |----|
   Apply H:                               1705.040  1670.802  16.4% |------|
    HMM T:                                  34.238    34.238   0.3% |
  diagonalize:                             757.613   757.613   7.4% |--|
  rotate_psi:                              557.116   557.116   5.5% |-|
 Density:                                  830.525     0.007   0.0% |
  Atomic density matrices:                   1.662     1.662   0.0% |
  Mix:                                     314.093   314.093   3.1% ||
  Multipole moments:                         0.119     0.119   0.0% |
  Pseudo density:                          514.643   514.636   5.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              445.134     2.301   0.0% |
  Atomic:                                   81.156    59.599   0.6% |
   XC Correction:                           21.557    21.557   0.2% |
  Calculate atomic Hamiltonians:           253.573   253.573   2.5% ||
  Communicate:                               0.211     0.211   0.0% |
  Poisson:                                   1.190     1.190   0.0% |
  XC 3D grid:                              106.703   106.703   1.0% |
 Orthonormalize:                            26.418     0.003   0.0% |
  calc_s_matrix:                             4.708     4.708   0.0% |
  inverse-cholesky:                          0.537     0.537   0.0% |
  projections:                              14.512    14.512   0.1% |
  rotate_psi_s:                              6.657     6.657   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      47.196    47.196   0.5% |
-------------------------------------------------------------------
Total:                                             10172.069 100.0%

Memory usage: 1.35 GiB
Date: Fri Mar 24 11:35:02 2023
