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

User:   lacmarco@node027.cluster
Date:   Thu Mar 23 19:21:52 2023
Arch:   x86_64
Pid:    66727
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 ...

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

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

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: 223.48 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 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 Au     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 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 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 Au     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 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 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 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 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 19:25:02  -177.777266
iter:   2 19:26:04  -165.876764  -1.30  -1.20
iter:   3 19:27:05  -159.828681  -1.55  -1.27
iter:   4 19:28:07  -187.174659  -0.68  -1.31
iter:   5 19:29:09  -147.208724  -1.05  -1.35
iter:   6 19:30:12  -142.048307  -1.80  -1.77
iter:   7 19:31:15  -141.909627  -2.20  -1.78
iter:   8 19:32:18  -138.302827  -2.10  -1.84
iter:   9 19:33:21  -137.753329  -2.51  -1.96
iter:  10 19:34:21  -138.039155  -2.58  -2.04
iter:  11 19:35:19  -137.484219  -2.91  -2.09
iter:  12 19:36:08  -137.472043  -3.29  -2.22
iter:  13 19:36:59  -137.466090c -3.16  -2.27
iter:  14 19:38:01  -137.243585c -3.26  -2.33
iter:  15 19:39:03  -137.236260c -3.51  -2.46
iter:  16 19:39:59  -137.175663c -3.58  -2.59
iter:  17 19:40:52  -137.142005c -4.06  -2.69
iter:  18 19:41:45  -137.131747c -3.90  -2.80
iter:  19 19:42:38  -137.114225c -4.31  -2.95
iter:  20 19:43:31  -137.110070c -4.70  -3.11
iter:  21 19:44:25  -137.109698c -4.69  -3.25
iter:  22 19:45:18  -137.110184c -5.12  -3.27
iter:  23 19:46:11  -137.108324c -5.45  -3.34
iter:  24 19:47:04  -137.108182c -5.45  -3.40
iter:  25 19:47:57  -137.107729c -5.47  -3.51
iter:  26 19:48:59  -137.107662c -5.92  -3.62
iter:  27 19:50:11  -137.107396c -6.39  -3.74
iter:  28 19:51:22  -137.107593c -6.09  -3.81
iter:  29 19:52:34  -137.107276c -6.23  -3.87
iter:  30 19:53:46  -137.107428c -6.60  -3.91
iter:  31 19:54:58  -137.107290c -6.75  -4.07c
iter:  32 19:56:05  -137.107354c -6.70  -4.17c
iter:  33 19:57:07  -137.107197c -6.80  -4.26c
iter:  34 19:58:09  -137.107224c -7.36  -4.46c
iter:  35 19:59:13  -137.107156c -7.52c -4.53c

Converged after 35 iterations.

Dipole moment: (-157.571523, -0.482235, 0.002985) |e|*Ang

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

Kinetic:       -226.672880
Potential:      +25.219147
External:        +0.000000
XC:             +69.104608
Entropy (-ST):   -2.635720
Local:           -3.440171
--------------------------
Free energy:   -138.425016
Extrapolated:  -137.107156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38231    1.43970
  0   358     -0.36403    1.36310
  0   359     -0.34328    1.26983
  0   360     -0.31558    1.13732

  1   357     -0.34047    1.25676
  1   358     -0.31644    1.14155
  1   359     -0.29949    1.05768
  1   360     -0.27635    0.94210


Fermi level: -0.28794

No gap

Forces in eV/Ang:
  0 Au   -0.22601   -0.10931   -0.29246
  1 Pd    0.11030    0.20706    0.20536
  2 Pd   -0.02535    0.03436    0.18446
  3 Pd    0.06065    0.31125   -0.11145
  4 Pd   -0.11342    0.27098   -0.25123
  5 Pd   -0.19845    0.24562   -0.25305
  6 Pd    0.06837    0.44731   -0.26130
  7 Au   -0.45283    0.27232   -0.01119
  8 Pd    0.12395    0.07707   -0.13190
  9 Au    0.36953    0.07111    0.31469
 10 Pd   -0.23894   -0.04731   -0.14673
 11 Pd    0.22522    0.01528    0.30429
 12 Au    0.07729    0.06778    0.16374
 13 Pd   -0.19548   -0.23953    0.08108
 14 Pd    0.04168   -0.04187    0.16958
 15 Au   -0.26788    0.05970   -0.06601
 16 Pd    0.05449   -0.24258   -0.01633
 17 Au   -0.00851   -0.12094    0.33558
 18 Pd    0.08333   -0.24190    0.41041
 19 Pd    0.28510   -0.15392    0.49385
 20 Pd   -0.13139    0.03572   -0.13645
 21 Pd   -0.10836    0.07868   -0.01069
 22 Au    0.00302    0.01027    0.03554
 23 Pd   -0.04137    0.01856   -0.25681
 24 Pd    0.06420   -0.09236    0.48156
 25 Pd    0.08327   -0.16331    0.31644
 26 Au    0.21741   -0.29990   -0.75008
 27 Pd   -0.03978   -0.23810    0.11791
 28 Au    0.26996   -0.13615   -0.68658
 29 Pd   -0.07004   -0.26307   -0.20046
 30 Pd   -0.14474   -0.19673    0.16539
 31 Pd   -0.01457   -0.11980   -0.03655
 32 Pd   -0.11055   -0.45226    0.25509
 33 Pd    0.10585    0.02612   -0.13868
 34 Pd    0.08890   -0.18417    0.16201
 35 Pd   -0.04209    0.18648   -0.31930
 36 Pd   -0.04516    0.15439   -0.12774
 37 Pd    0.08901    0.10821   -0.21119
 38 Pd   -0.15346    0.36931   -0.12455
 39 Pd   -0.09811   -0.04545    0.14370
 40 Au    0.18943    0.16276    0.13091
 41 Pd    0.10116   -0.02827   -0.07836
 42 Pd    0.08201   -0.00446    0.35980
 43 Pd    0.15925   -0.09011    0.17638
 44 Pd   -0.04193    0.10992    0.09035
 45 Pd   -0.06624    0.06397   -0.03397
 46 Pd   -0.06153    0.06397   -0.18224
 47 Pd   -0.05920    0.04303   -0.29685

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.258285   -0.010931    9.970754    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087102    2.219351   10.020536    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585572    4.034285   10.837833    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798986    1.863329   10.808241    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269544    3.691506   11.613651    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465854    1.490326   11.613469    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.980502    3.342699   12.432030    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.133195    1.126555   12.457041    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702909    2.939234   13.264356    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.932281    0.739993   13.309015    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.359399    2.560355   14.082260    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610628    0.367969   14.127362    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.083801    2.205423   14.932694    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261338   -0.023953   14.924427    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797089    1.828017   15.752665    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.561318    4.036819   15.729105    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491149    1.441505   16.553460    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280035    3.652315   16.588651    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186812    1.075132   17.415520    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002175    3.282576   17.423864    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882189    0.736454   18.180221    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679677    2.939395   18.192797    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588408    0.367468   19.016807    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379156    2.566942   18.987571    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877678    4.388054   10.048156    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674772    6.579604   10.031644    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.200220    8.398149   10.744378    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379315    6.205684   10.831178    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.898254    8.048084   11.570116    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.069068    5.836746   11.618727    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549563    7.675584   12.474699    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767394    5.484632   12.454505    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.269831    7.283591   13.303055    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496284    5.132784   13.263678    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.982555    6.943959   14.113134    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174270    4.782379   14.065003    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661929    6.611374   14.903546    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.880159    4.408111   14.895201    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367947    6.266426   15.723251    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168668    8.423594   15.750076    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.095015    5.879329   16.568184    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881374    8.058872   16.547257    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777053    5.496166   17.410460    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579963    7.686246   17.392118    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481506    5.141164   18.202901    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274262    7.335214   18.190469    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.172326    4.770127   18.995029    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.967746    6.966679   18.983568    ( 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 20:00:52  -143.035282  -1.36
iter:   2 20:01:56  -146.036253  -1.74  -1.89
iter:   3 20:03:01  -141.984617  -2.00  -1.82
iter:   4 20:04:05  -138.038557  -2.59  -1.95
iter:   5 20:05:09  -137.781709  -2.86  -2.33
iter:   6 20:06:13  -137.527100  -3.27  -2.41
iter:   7 20:07:17  -137.468814c -3.22  -2.65
iter:   8 20:08:21  -137.463866c -3.79  -2.83
iter:   9 20:09:26  -137.471239c -4.29  -2.89
iter:  10 20:10:30  -137.454079c -4.60  -2.90
iter:  11 20:11:35  -137.447601c -4.50  -3.00
iter:  12 20:12:39  -137.447827c -4.59  -3.18
iter:  13 20:13:43  -137.448055c -5.01  -3.24
iter:  14 20:14:47  -137.446846c -5.38  -3.33
iter:  15 20:15:50  -137.451509c -5.14  -3.39
iter:  16 20:16:55  -137.446144c -5.35  -3.30
iter:  17 20:17:59  -137.446130c -5.61  -3.59
iter:  18 20:19:04  -137.445825c -6.01  -3.73
iter:  19 20:20:09  -137.446049c -6.05  -3.83
iter:  20 20:21:13  -137.445570c -6.16  -3.81
iter:  21 20:22:19  -137.445925c -6.34  -4.00c
iter:  22 20:23:23  -137.445528c -6.51  -3.91
iter:  23 20:24:27  -137.445598c -6.92  -4.11c
iter:  24 20:25:32  -137.445541c -6.96  -4.16c
iter:  25 20:26:36  -137.445618c -7.12  -4.23c
iter:  26 20:27:41  -137.445538c -7.12  -4.27c
iter:  27 20:28:35  -137.445622c -7.45c -4.34c

Converged after 27 iterations.

Dipole moment: (-155.428525, 1.073083, 0.006775) |e|*Ang

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

Kinetic:       -235.007165
Potential:      +32.118610
External:        +0.000000
XC:             +70.189429
Entropy (-ST):   -2.633223
Local:           -3.429885
--------------------------
Free energy:   -138.762234
Extrapolated:  -137.445622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38125    1.40615
  0   358     -0.37109    1.36286
  0   359     -0.34558    1.24738
  0   360     -0.32478    1.14755

  1   357     -0.34170    1.22908
  1   358     -0.32179    1.13288
  1   359     -0.30711    1.06024
  1   360     -0.28206    0.93514


Fermi level: -0.29505

No gap

Forces in eV/Ang:
  0 Au   -0.04857   -0.08253   -0.01355
  1 Pd    0.04470    0.02915    0.19334
  2 Pd    0.01643    0.03568    0.05056
  3 Pd   -0.03362    0.01284   -0.00029
  4 Pd   -0.07125    0.09532   -0.20075
  5 Pd   -0.13213    0.05508   -0.20896
  6 Pd   -0.05081   -0.02443    0.08452
  7 Au    0.08566   -0.07083   -0.05844
  8 Pd    0.02286    0.01356   -0.01807
  9 Au   -0.00308   -0.12928   -0.19172
 10 Pd   -0.04915    0.08130    0.06646
 11 Pd    0.03709   -0.01730   -0.04010
 12 Au   -0.05990    0.08505    0.06153
 13 Pd    0.02584    0.04726    0.02650
 14 Pd    0.04061    0.01897    0.10828
 15 Au    0.02601    0.07447    0.00638
 16 Pd    0.07078   -0.06452    0.03299
 17 Au    0.03534    0.03380   -0.12695
 18 Pd    0.02201   -0.10249    0.23989
 19 Pd    0.09364   -0.00704    0.26913
 20 Pd   -0.01380   -0.02495   -0.02291
 21 Pd    0.01717    0.01845    0.02675
 22 Au   -0.04050    0.01531   -0.01037
 23 Pd   -0.09985   -0.01843   -0.10169
 24 Pd    0.08087    0.00830    0.15880
 25 Pd    0.13696   -0.20326    0.12448
 26 Au    0.02903   -0.05200   -0.15679
 27 Pd   -0.00517    0.00421    0.02178
 28 Au   -0.07639    0.06707   -0.27326
 29 Pd   -0.03902    0.06106   -0.18390
 30 Pd   -0.02571    0.02343    0.01907
 31 Pd   -0.00662    0.04436    0.07734
 32 Pd    0.07015    0.13867   -0.09969
 33 Pd   -0.02873   -0.05077    0.04596
 34 Pd    0.06249    0.03181   -0.11822
 35 Pd   -0.04106   -0.07962    0.07092
 36 Pd   -0.04908   -0.03522    0.01799
 37 Pd   -0.03197    0.00435    0.00575
 38 Pd   -0.05048   -0.06722    0.04772
 39 Pd   -0.05447    0.01913    0.00399
 40 Au    0.00636   -0.16535   -0.07607
 41 Pd    0.11233   -0.00483    0.00626
 42 Pd    0.08325    0.01038    0.21646
 43 Pd    0.03059   -0.07131    0.19022
 44 Pd   -0.02785    0.06779   -0.00030
 45 Pd   -0.04374   -0.00965    0.03119
 46 Pd   -0.03580    0.08526   -0.06910
 47 Pd   -0.03620    0.10182   -0.13274

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.247911   -0.022837    9.963081    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094614    2.227065   10.047370    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586961    4.039164   10.847574    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796327    1.871311   10.805886    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258869    3.708270   11.584997    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446306    1.501868   11.583820    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975998    3.349165   12.436448    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.133757    1.123963   12.449990    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708158    2.942421   13.259501    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.939619    0.726392   13.293203    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.348688    2.568854   14.086957    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619646    0.366270   14.129022    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.078422    2.216758   14.943284    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260282   -0.023429   14.929208    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802695    1.829358   15.768830    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.558773    4.046751   15.728475    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500542    1.428925   16.556969    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.283981    3.653739   16.580830    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191116    1.058137   17.452056    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.019038    3.278549   17.465549    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877842    0.734287   18.174705    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679423    2.943186   18.195695    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.583747    0.369468   19.016337    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366646    2.565179   18.970358    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888450    4.387098   10.076713    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692485    6.552489   10.052758    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.208134    8.385836   10.710462    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.377883    6.201215   10.836174    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.894965    8.053072   11.523935    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.063057    5.838390   11.593097    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543549    7.674219   12.480368    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766319    5.487313   12.462767    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.275712    7.290349   13.296738    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495137    5.127404   13.266152    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.991697    6.943834   14.102717    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168603    4.776975   14.066626    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655262    6.610481   14.902984    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878283    4.410873   14.891473    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.358862    6.266276   15.726224    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160270    8.424879   15.753535    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.099703    5.863429   16.562036    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896586    8.057720   16.546355    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788474    5.497284   17.443208    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586849    7.676050   17.417984    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477384    5.151362   18.204749    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267780    7.335421   18.193401    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.166868    4.781406   18.983171    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.962289    6.979454   18.961899    ( 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 20:30:02  -139.513653  -1.92
iter:   2 20:31:05  -142.322294  -2.02  -2.11
iter:   3 20:32:14  -140.246738  -2.29  -1.98
iter:   4 20:33:28  -137.675420  -3.01  -2.08
iter:   5 20:34:45  -137.585634  -3.48  -2.73
iter:   6 20:36:03  -137.556955c -4.08  -2.82
iter:   7 20:37:20  -137.549311c -4.29  -3.01
iter:   8 20:38:38  -137.545514c -4.32  -3.11
iter:   9 20:39:55  -137.547354c -4.79  -3.24
iter:  10 20:41:12  -137.544551c -5.17  -3.27
iter:  11 20:42:30  -137.543353c -5.24  -3.34
iter:  12 20:43:48  -137.543810c -5.09  -3.52
iter:  13 20:45:06  -137.542710c -5.58  -3.53
iter:  14 20:46:22  -137.542562c -6.04  -3.75
iter:  15 20:47:38  -137.543030c -6.11  -3.79
iter:  16 20:48:50  -137.542307c -5.97  -3.76
iter:  17 20:49:55  -137.542403c -6.12  -3.95
iter:  18 20:51:00  -137.542320c -6.64  -4.17c
iter:  19 20:52:06  -137.542307c -6.75  -4.21c
iter:  20 20:53:11  -137.542275c -7.00  -4.30c
iter:  21 20:54:15  -137.542363c -7.10  -4.39c
iter:  22 20:55:21  -137.542268c -7.22  -4.36c
iter:  23 20:56:25  -137.542312c -7.54c -4.47c

Converged after 23 iterations.

Dipole moment: (-154.655230, 1.192144, 0.010242) |e|*Ang

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

Kinetic:       -236.743537
Potential:      +33.413036
External:        +0.000000
XC:             +70.557841
Entropy (-ST):   -2.619932
Local:           -3.459686
--------------------------
Free energy:   -138.852278
Extrapolated:  -137.542312

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38774    1.40210
  0   358     -0.37678    1.35517
  0   359     -0.34922    1.22941
  0   360     -0.33414    1.15688

  1   357     -0.35054    1.23567
  1   358     -0.32852    1.12936
  1   359     -0.31377    1.05627
  1   360     -0.28811    0.92815


Fermi level: -0.30251

No gap

Forces in eV/Ang:
  0 Au    0.00406   -0.04506    0.04568
  1 Pd    0.00734   -0.02184    0.07857
  2 Pd    0.02323   -0.00659   -0.01740
  3 Pd   -0.05232   -0.04831   -0.01239
  4 Pd   -0.00719   -0.04701   -0.07729
  5 Pd    0.02676   -0.01720   -0.10344
  6 Pd   -0.07755   -0.08865    0.18775
  7 Au    0.00558   -0.02325    0.00555
  8 Pd   -0.06582   -0.05754    0.05024
  9 Au   -0.04806   -0.01406   -0.07426
 10 Pd    0.04434   -0.01043   -0.04109
 11 Pd   -0.03774    0.01629   -0.13330
 12 Au    0.04217   -0.06026    0.03462
 13 Pd    0.07082    0.07058    0.02145
 14 Pd   -0.01428    0.00326   -0.05207
 15 Au    0.01021    0.00180    0.06746
 16 Pd    0.06198    0.01735    0.00535
 17 Au    0.00886   -0.01954   -0.04309
 18 Pd   -0.01477    0.03029    0.11306
 19 Pd   -0.02449    0.02293    0.13162
 20 Pd    0.02465   -0.03424    0.02929
 21 Pd    0.06803    0.00636    0.04475
 22 Au   -0.04356    0.01505    0.01453
 23 Pd   -0.06334    0.02497   -0.04552
 24 Pd    0.05393    0.02941    0.01185
 25 Pd    0.09398   -0.13118    0.01407
 26 Au   -0.06274    0.02091   -0.11159
 27 Pd    0.01857    0.08742   -0.01510
 28 Au   -0.02700    0.03348   -0.15685
 29 Pd   -0.01138    0.06499   -0.08359
 30 Pd   -0.00692    0.09063   -0.00937
 31 Pd   -0.04116    0.08669    0.09620
 32 Pd    0.05619    0.10670   -0.08647
 33 Pd    0.00031    0.03260    0.06022
 34 Pd   -0.01411    0.04959   -0.11479
 35 Pd   -0.03204   -0.00216   -0.01171
 36 Pd   -0.00288   -0.03237    0.08203
 37 Pd   -0.01783   -0.04680    0.09783
 38 Pd    0.01481   -0.05191    0.01189
 39 Pd    0.02268    0.00365   -0.05922
 40 Au    0.03340   -0.04799   -0.11269
 41 Pd    0.02275   -0.04456   -0.02777
 42 Pd    0.01803    0.00756    0.11519
 43 Pd   -0.01836   -0.01724    0.12112
 44 Pd    0.01960   -0.01866    0.01539
 45 Pd    0.01582   -0.05527    0.02866
 46 Pd   -0.04549    0.05325   -0.02092
 47 Pd   -0.04257    0.07185   -0.06128

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.241142   -0.036164    9.962892    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100368    2.229758   10.073372    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590740    4.040681   10.851497    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788061    1.871479   10.801527    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251760    3.711811   11.557812    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.439476    1.507395   11.552217    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963222    3.344373   12.463367    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.128822    1.122956   12.447706    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702023    2.936050   13.263330    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.940328    0.719456   13.279423    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.347724    2.570231   14.080749    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.620715    0.368231   14.113515    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.083584    2.213292   14.955194    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267997   -0.015668   14.935564    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803448    1.829863   15.770002    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.555690    4.052013   15.737580    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514651    1.423023   16.559047    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.286881    3.649764   16.575439    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191796    1.052344   17.490122    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.026229    3.278286   17.509719    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878004    0.728644   18.175012    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688212    2.946799   18.203577    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.575199    0.372735   19.018819    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.351187    2.568475   18.952757    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.902047    4.389936   10.096977    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.715352    6.518934   10.068021    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.204835    8.379826   10.669211    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379570    6.209445   10.837558    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.893061    8.058458   11.471471    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057859    5.845463   11.566906    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538034    7.684799   12.483537    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759417    5.500023   12.480386    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285265    7.303405   13.284323    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496107    5.130431   13.274503    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.994596    6.948868   14.083029    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160782    4.776841   14.061289    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.651408    6.607238   14.913513    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875965    4.406367   14.901955    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.355235    6.263234   15.727631    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158864    8.425372   15.747908    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.109277    5.851584   16.544058    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907813    8.050088   16.540714    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.797128    5.498845   17.479324    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.589085    7.667927   17.449658    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478064    5.154296   18.209068    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.266565    7.327961   18.198542    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.156834    4.795112   18.972562    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.952730    6.996339   18.939490    ( 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 20:58:01  -138.926199  -1.97
iter:   2 20:59:04  -140.201721  -2.17  -2.17
iter:   3 21:00:08  -139.549315  -2.52  -2.12
iter:   4 21:01:13  -137.654892  -3.16  -2.13
iter:   5 21:02:17  -137.622829  -3.88  -2.88
iter:   6 21:03:21  -137.614448c -4.18  -2.96
iter:   7 21:04:25  -137.610980c -4.38  -3.04
iter:   8 21:05:29  -137.605638c -4.48  -3.14
iter:   9 21:06:33  -137.604327c -4.83  -3.28
iter:  10 21:07:37  -137.604735c -5.08  -3.39
iter:  11 21:08:42  -137.603282c -5.16  -3.48
iter:  12 21:09:46  -137.602954c -5.58  -3.60
iter:  13 21:10:50  -137.602964c -5.74  -3.77
iter:  14 21:11:55  -137.602727c -6.06  -3.87
iter:  15 21:12:59  -137.602831c -5.95  -3.95
iter:  16 21:14:02  -137.602718c -6.36  -4.08c
iter:  17 21:15:07  -137.602724c -6.62  -4.16c
iter:  18 21:16:10  -137.602721c -6.68  -4.01c
iter:  19 21:17:10  -137.602643c -6.84  -4.21c
iter:  20 21:18:11  -137.602606c -6.85  -4.36c
iter:  21 21:19:11  -137.602657c -7.40c -4.46c

Converged after 21 iterations.

Dipole moment: (-154.541089, 1.125663, 0.011303) |e|*Ang

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

Kinetic:       -239.048873
Potential:      +35.193516
External:        +0.000000
XC:             +71.005721
Entropy (-ST):   -2.601657
Local:           -3.452193
--------------------------
Free energy:   -138.903486
Extrapolated:  -137.602657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39855    1.40687
  0   358     -0.38284    1.33931
  0   359     -0.35642    1.21767
  0   360     -0.34408    1.15815

  1   357     -0.36212    1.24465
  1   358     -0.33727    1.12482
  1   359     -0.32134    1.04579
  1   360     -0.29606    0.91957


Fermi level: -0.31218

No gap

Forces in eV/Ang:
  0 Au    0.01161    0.00535    0.03428
  1 Pd   -0.01294   -0.01726   -0.02597
  2 Pd    0.00898   -0.06089    0.03328
  3 Pd   -0.02934   -0.03974    0.01116
  4 Pd    0.02939   -0.05403    0.03769
  5 Pd    0.06187   -0.03773   -0.00504
  6 Pd   -0.01980   -0.00472    0.07978
  7 Au   -0.01444   -0.01423    0.04036
  8 Pd   -0.03681   -0.00415    0.02914
  9 Au   -0.05352    0.01059   -0.05898
 10 Pd    0.03314   -0.01764   -0.05464
 11 Pd   -0.03138    0.00263   -0.08035
 12 Au    0.02111   -0.06551    0.06986
 13 Pd    0.02110   -0.00151    0.02980
 14 Pd    0.01022   -0.03037   -0.03507
 15 Au    0.01923   -0.07018    0.03947
 16 Pd   -0.03121    0.00465   -0.06518
 17 Au    0.02944   -0.01381   -0.03831
 18 Pd    0.00634    0.05531   -0.01410
 19 Pd   -0.06052    0.01814   -0.00295
 20 Pd    0.02839    0.01193   -0.00698
 21 Pd    0.01221   -0.02722    0.00988
 22 Au   -0.02472    0.01286   -0.00134
 23 Pd   -0.00060    0.04291    0.05695
 24 Pd   -0.01102   -0.00141    0.01108
 25 Pd    0.00966   -0.00555   -0.04111
 26 Au   -0.04842    0.06125   -0.04349
 27 Pd    0.03864    0.04137    0.00499
 28 Au    0.00192   -0.00138   -0.06630
 29 Pd    0.02282   -0.00115    0.01087
 30 Pd   -0.01220    0.05333    0.01421
 31 Pd   -0.02572    0.01169    0.05402
 32 Pd   -0.00708    0.03934   -0.03411
 33 Pd   -0.02213    0.04795    0.00563
 34 Pd   -0.03152    0.03320   -0.05530
 35 Pd   -0.00050    0.02558   -0.05068
 36 Pd    0.03082    0.03251    0.07029
 37 Pd    0.00581   -0.02767    0.10420
 38 Pd    0.06043    0.01562   -0.00182
 39 Pd    0.06246   -0.03683   -0.01268
 40 Au    0.00514    0.02741   -0.05769
 41 Pd   -0.02188    0.01554   -0.06534
 42 Pd   -0.04676   -0.00985    0.01987
 43 Pd   -0.02554    0.04633    0.01134
 44 Pd    0.03804   -0.05311    0.01840
 45 Pd    0.04106   -0.02496   -0.04235
 46 Pd   -0.01263    0.01278    0.00409
 47 Pd   -0.03770   -0.00959    0.00235

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.240203   -0.038824    9.965780    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100612    2.229169   10.077259    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592439    4.034404   10.857291    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783259    1.867993   10.801985    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252833    3.708312   11.554901    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.443111    1.505286   11.543619    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958748    3.344212   12.476529    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.126614    1.120796   12.451163    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697743    2.935283   13.266496    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.935192    0.717917   13.268588    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.349947    2.569549   14.074273    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618466    0.368522   14.102502    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.085892    2.206828   14.966347    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271220   -0.014871   14.940510    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805555    1.826543   15.768366    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.557213    4.045815   15.743193    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513993    1.421045   16.552130    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.291256    3.647878   16.569177    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193250    1.055697   17.498228    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.022407    3.279799   17.520601    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880727    0.729075   18.173421    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690634    2.944571   18.206080    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.570616    0.374921   19.018884    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347493    2.573653   18.954893    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.903905    4.389959   10.104811    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.721735    6.510419   10.068044    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.199910    8.384532   10.654327    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384104    6.214616   10.839037    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.892596    8.059645   11.450813    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059061    5.846384   11.561397    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535076    7.692103   12.486408    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755428    5.503269   12.489998    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286398    7.310525   13.277950    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493453    5.135645   13.276494    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.992557    6.953338   14.072716    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.158985    4.779056   14.054929    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.653615    6.610559   14.922926    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876108    4.402990   14.914890    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.360597    6.264708   15.728009    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164825    8.421281   15.746266    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.111686    5.851121   16.534283    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.908763    8.050856   16.532234    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.794299    5.498031   17.490649    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587348    7.670944   17.458454    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482018    5.149875   18.212007    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270309    7.324185   18.194585    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.153381    4.799856   18.970076    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.946384    6.999039   18.933992    ( 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 21:20:37  -137.707768  -2.78
iter:   2 21:21:38  -137.885060  -3.37  -2.78
iter:   3 21:22:36  -137.787863c -3.58  -2.53
iter:   4 21:23:31  -137.627838c -4.28  -2.63
iter:   5 21:24:39  -137.624648c -4.82  -3.28
iter:   6 21:25:57  -137.623372c -4.85  -3.38
iter:   7 21:27:15  -137.622121c -5.12  -3.51
iter:   8 21:28:32  -137.621932c -5.53  -3.64
iter:   9 21:29:50  -137.622323c -5.53  -3.78
iter:  10 21:31:05  -137.621814c -5.91  -3.81
iter:  11 21:32:12  -137.621599c -6.18  -3.78
iter:  12 21:33:17  -137.621567c -6.44  -4.09c
iter:  13 21:34:20  -137.621416c -6.45  -4.20c
iter:  14 21:35:25  -137.621494c -6.68  -4.34c
iter:  15 21:36:30  -137.621432c -6.97  -4.50c
iter:  16 21:37:34  -137.621409c -7.12  -4.53c
iter:  17 21:38:40  -137.621431c -7.31  -4.26c
iter:  18 21:39:45  -137.621432c -7.59c -4.64c

Converged after 18 iterations.

Dipole moment: (-155.046320, 1.301446, 0.009832) |e|*Ang

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

Kinetic:       -240.003400
Potential:      +35.980802
External:        +0.000000
XC:             +71.142796
Entropy (-ST):   -2.596124
Local:           -3.443568
--------------------------
Free energy:   -138.919494
Extrapolated:  -137.621432

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40282    1.40848
  0   358     -0.38594    1.33586
  0   359     -0.36088    1.22042
  0   360     -0.34779    1.15732

  1   357     -0.36675    1.24816
  1   358     -0.34085    1.12332
  1   359     -0.32434    1.04136
  1   360     -0.29913    0.91555


Fermi level: -0.31606

No gap

Forces in eV/Ang:
  0 Au    0.00583    0.01222    0.00903
  1 Pd   -0.01289    0.00267   -0.02283
  2 Pd   -0.00043   -0.03047    0.03413
  3 Pd   -0.00672   -0.00878    0.00190
  4 Pd    0.01889   -0.01808    0.03692
  5 Pd    0.02155   -0.02490    0.00676
  6 Pd   -0.00305    0.00059    0.03364
  7 Au    0.00404    0.00479    0.02940
  8 Pd   -0.01288   -0.00173    0.02248
  9 Au   -0.02725    0.01906   -0.02071
 10 Pd    0.00425   -0.00046   -0.03132
 11 Pd   -0.02417    0.00502   -0.05691
 12 Au    0.02621   -0.04560    0.02669
 13 Pd    0.00380   -0.01186    0.02785
 14 Pd   -0.00221   -0.02866   -0.03139
 15 Au    0.02558   -0.01740    0.01018
 16 Pd   -0.01109    0.00866   -0.02614
 17 Au   -0.00629   -0.00375    0.00151
 18 Pd   -0.00197    0.02690   -0.00637
 19 Pd   -0.02701    0.00868    0.00310
 20 Pd    0.00933    0.02153   -0.00378
 21 Pd   -0.01915   -0.01576    0.01158
 22 Au   -0.00877    0.00422   -0.00379
 23 Pd    0.01505    0.02000    0.02806
 24 Pd   -0.01120   -0.01604    0.02004
 25 Pd    0.00173   -0.00569   -0.01699
 26 Au   -0.01284    0.02617   -0.02707
 27 Pd    0.02154   -0.00284    0.01122
 28 Au    0.00200   -0.02020   -0.04105
 29 Pd    0.01151    0.01186    0.00678
 30 Pd   -0.02164   -0.00007    0.00485
 31 Pd    0.00053    0.00756    0.02943
 32 Pd   -0.01896    0.00187   -0.01411
 33 Pd   -0.01727    0.03228    0.01451
 34 Pd   -0.00577    0.00790   -0.03182
 35 Pd    0.00222    0.02065   -0.02966
 36 Pd    0.02249    0.00226    0.04701
 37 Pd    0.01715   -0.00418    0.06262
 38 Pd    0.02136    0.00079   -0.00771
 39 Pd    0.04267   -0.01155   -0.01923
 40 Au    0.00487    0.02440   -0.01676
 41 Pd   -0.01677    0.00937   -0.02544
 42 Pd   -0.02111   -0.00642    0.01236
 43 Pd   -0.00765    0.02217    0.01010
 44 Pd    0.00662   -0.01889    0.00153
 45 Pd    0.00957    0.00989   -0.03257
 46 Pd    0.00345   -0.00200    0.00328
 47 Pd   -0.01417   -0.01442    0.01088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.239548   -0.039601    9.967696    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099498    2.230330   10.078970    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593325    4.027624   10.866395    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779645    1.865958   10.801988    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254981    3.705841   11.555790    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445631    1.501594   11.536908    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955351    3.344204   12.489286    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.126809    1.120403   12.456589    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694135    2.934546   13.271389    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.929232    0.718835   13.258541    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.350356    2.570344   14.066858    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614274    0.369463   14.087646    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.091050    2.197560   14.976408    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273512   -0.015922   14.947955    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806417    1.820583   15.763893    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.562048    4.042238   15.747383    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513817    1.420431   16.545883    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.292080    3.646611   16.566004    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193771    1.059502   17.505952    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.018491    3.281507   17.531810    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882888    0.732415   18.171805    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688615    2.941661   18.209840    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.566509    0.376791   19.018316    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.346633    2.578856   18.957658    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904565    4.387253   10.114974    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.727522    6.501526   10.068129    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.196533    8.389161   10.638890    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389367    6.215991   10.842053    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.892062    8.057416   11.428880    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060523    5.849762   11.556405    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.529338    7.695092   12.488848    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753715    5.506960   12.500453    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284761    7.315128   13.271633    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489378    5.142661   13.280742    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.992040    6.956638   14.061110    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.157687    4.782679   14.047738    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657372    6.611475   14.935097    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878795    4.401092   14.930667    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.364944    6.264700   15.727273    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173402    8.418189   15.742117    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.114335    5.852624   16.526192    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.908419    8.052117   16.524647    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791451    5.496868   17.502214    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586216    7.674223   17.467941    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484035    5.146368   18.213601    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272420    7.324258   18.188239    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.151687    4.803108   18.968008    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.940669    6.999852   18.930555    ( 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 21:41:20  -137.674159  -2.77
iter:   2 21:42:26  -137.748437  -3.53  -2.93
iter:   3 21:43:31  -137.686608c -3.88  -2.71
iter:   4 21:44:35  -137.637127c -4.38  -2.84
iter:   5 21:45:40  -137.632974c -4.90  -3.26
iter:   6 21:46:45  -137.631716c -4.97  -3.40
iter:   7 21:47:49  -137.630957c -5.14  -3.55
iter:   8 21:48:54  -137.630847c -5.51  -3.69
iter:   9 21:49:58  -137.630891c -5.70  -3.87
iter:  10 21:51:03  -137.631066c -5.82  -3.81
iter:  11 21:52:07  -137.630627c -6.32  -3.97
iter:  12 21:53:11  -137.630679c -6.48  -4.11c
iter:  13 21:54:16  -137.630529c -6.57  -4.25c
iter:  14 21:55:20  -137.630599c -6.79  -4.40c
iter:  15 21:56:25  -137.630553c -7.01  -4.50c
iter:  16 21:57:30  -137.630556c -7.26  -4.59c
iter:  17 21:58:31  -137.630538c -7.46c -4.68c

Converged after 17 iterations.

Dipole moment: (-155.235499, 1.505911, 0.011131) |e|*Ang

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

Kinetic:       -240.677478
Potential:      +36.533181
External:        +0.000000
XC:             +71.257323
Entropy (-ST):   -2.591424
Local:           -3.447851
--------------------------
Free energy:   -138.926250
Extrapolated:  -137.630538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40670    1.41235
  0   358     -0.38790    1.33146
  0   359     -0.36474    1.22476
  0   360     -0.35094    1.15831

  1   357     -0.36985    1.24886
  1   358     -0.34331    1.12089
  1   359     -0.32642    1.03703
  1   360     -0.30098    0.91008


Fermi level: -0.31901

No gap

Forces in eV/Ang:
  0 Au   -0.00061    0.00360    0.00098
  1 Pd   -0.01593    0.01677   -0.01186
  2 Pd   -0.00552    0.00449    0.02941
  3 Pd    0.01467    0.00606   -0.00011
  4 Pd    0.00596    0.00497    0.03259
  5 Pd   -0.00144   -0.01422    0.01648
  6 Pd    0.01704    0.01951   -0.00472
  7 Au   -0.00659    0.00297    0.00316
  8 Pd   -0.00216    0.01298    0.00540
  9 Au    0.00808   -0.00080   -0.01052
 10 Pd    0.00532    0.00563   -0.00157
 11 Pd   -0.00283   -0.01358   -0.00717
 12 Au   -0.01359    0.02132    0.00410
 13 Pd   -0.01647   -0.01326    0.00173
 14 Pd    0.01421    0.00495   -0.01014
 15 Au   -0.00365    0.00020    0.00524
 16 Pd   -0.01041    0.00335    0.00086
 17 Au    0.00737    0.00257   -0.00281
 18 Pd   -0.00638    0.00525   -0.01792
 19 Pd   -0.01129    0.00725   -0.01962
 20 Pd   -0.00516    0.00484   -0.00952
 21 Pd   -0.01182    0.00053   -0.01381
 22 Au    0.00628   -0.00153   -0.01529
 23 Pd    0.00945   -0.00227    0.00254
 24 Pd   -0.00503   -0.01131    0.01861
 25 Pd    0.00279   -0.00661   -0.00034
 26 Au    0.00862   -0.00153   -0.00539
 27 Pd   -0.01202   -0.02235    0.00408
 28 Au   -0.00194   -0.01728   -0.01392
 29 Pd    0.00939    0.00173    0.00674
 30 Pd   -0.00370   -0.02083   -0.00493
 31 Pd    0.01170   -0.01625    0.00053
 32 Pd   -0.01991   -0.01211    0.00622
 33 Pd   -0.00746    0.00371    0.00183
 34 Pd    0.01234   -0.00515    0.00036
 35 Pd    0.01318   -0.00321    0.01021
 36 Pd   -0.00280    0.00477    0.01222
 37 Pd    0.01423    0.00357    0.00549
 38 Pd    0.00500    0.00430    0.00001
 39 Pd    0.00401   -0.00823   -0.01575
 40 Au   -0.00744    0.00769    0.01441
 41 Pd    0.00462    0.00086    0.00489
 42 Pd    0.00265    0.00105   -0.00761
 43 Pd   -0.00074   -0.00059   -0.00764
 44 Pd   -0.01223    0.00970   -0.01281
 45 Pd   -0.00418    0.01734   -0.02684
 46 Pd    0.00719   -0.00167   -0.00540
 47 Pd    0.00248   -0.00750    0.00581

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.073    32.072   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    106.433   106.433   1.1% |
Hamiltonian:                                20.134     0.096   0.0% |
 Atomic:                                     4.561     3.451   0.0% |
  XC Correction:                             1.111     1.111   0.0% |
 Calculate atomic Hamiltonians:             10.231    10.231   0.1% |
 Communicate:                                0.058     0.058   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 5.138     5.138   0.1% |
LCAO initialization:                       111.896     0.315   0.0% |
 LCAO eigensolver:                           6.270     0.002   0.0% |
  Calculate projections:                     0.041     0.041   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.375     0.375   0.0% |
  Potential matrix:                          5.763     5.763   0.1% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                             104.036   104.036   1.1% |
 Set positions (LCAO WFS):                   1.276     0.317   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.676     0.676   0.0% |
  ST tci:                                    0.223     0.223   0.0% |
  mktci:                                     0.058     0.058   0.0% |
PWDescriptor:                                0.768     0.768   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                9096.352   132.248   1.4% ||
 Davidson:                                7776.920  1399.214  14.9% |-----|
  Apply H:                                 808.889   793.179   8.4% |--|
   HMM T:                                   15.710    15.710   0.2% |
  Subspace diag:                          1367.502     0.037   0.0% |
   calc_h_matrix:                         1043.598   224.819   2.4% ||
    Apply H:                               818.778   801.053   8.5% |--|
     HMM T:                                 17.726    17.726   0.2% |
   diagonalize:                             20.965    20.965   0.2% |
   rotate_psi:                             302.902   302.902   3.2% ||
  calc. matrices:                         2940.451  1318.120  14.0% |-----|
   Apply H:                               1622.330  1590.735  16.9% |------|
    HMM T:                                  31.595    31.595   0.3% |
  diagonalize:                             699.407   699.407   7.4% |--|
  rotate_psi:                              561.457   561.457   6.0% |-|
 Density:                                  751.662     0.007   0.0% |
  Atomic density matrices:                   1.553     1.553   0.0% |
  Mix:                                     301.666   301.666   3.2% ||
  Multipole moments:                         0.099     0.099   0.0% |
  Pseudo density:                          448.336   448.329   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              410.511     2.069   0.0% |
  Atomic:                                   55.444    30.387   0.3% |
   XC Correction:                           25.058    25.058   0.3% |
  Calculate atomic Hamiltonians:           241.734   241.734   2.6% ||
  Communicate:                               1.037     1.037   0.0% |
  Poisson:                                   1.118     1.118   0.0% |
  XC 3D grid:                              109.109   109.109   1.2% |
 Orthonormalize:                            25.012     0.002   0.0% |
  calc_s_matrix:                             4.378     4.378   0.0% |
  inverse-cholesky:                          0.445     0.445   0.0% |
  projections:                              13.951    13.951   0.1% |
  rotate_psi_s:                              6.235     6.235   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      47.491    47.491   0.5% |
-------------------------------------------------------------------
Total:                                              9415.182 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 21:58:47 2023
