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

User:   lacmarco@node029.cluster
Date:   Thu Mar 23 08:49:25 2023
Arch:   x86_64
Pid:    56174
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.71 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Au      Pd     Au                   
        Pd             Pd             Pd          
                PPd            APd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Au      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Au          
                APd    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 Au     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 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 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 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 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 Au    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 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 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 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     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 08:53:03  -180.868854
iter:   2 08:54:36  -167.230671  -1.25  -1.19
iter:   3 08:55:55  -160.202009  -1.59  -1.27
iter:   4 08:57:00  -186.683052  -0.76  -1.31
iter:   5 08:58:07  -147.759982  -1.08  -1.33
iter:   6 08:59:17  -143.820437  -1.75  -1.71
iter:   7 09:00:23  -142.776261  -2.04  -1.76
iter:   8 09:01:24  -139.339916  -1.99  -1.87
iter:   9 09:02:26  -139.168242  -2.63  -2.03
iter:  10 09:03:29  -139.075106c -2.99  -2.09
iter:  11 09:04:31  -138.939800c -2.94  -2.15
iter:  12 09:05:34  -138.774676c -3.00  -2.19
iter:  13 09:06:33  -138.617129c -3.03  -2.34
iter:  14 09:07:37  -138.551823c -3.51  -2.48
iter:  15 09:08:41  -138.516092c -3.78  -2.66
iter:  16 09:09:44  -138.574195c -3.76  -2.77
iter:  17 09:10:46  -138.495768c -4.02  -2.70
iter:  18 09:11:54  -138.488427c -4.29  -2.96
iter:  19 09:12:56  -138.488072c -4.89  -3.14
iter:  20 09:14:07  -138.486911c -4.66  -3.20
iter:  21 09:15:13  -138.486103c -5.19  -3.35
iter:  22 09:16:11  -138.486517c -5.42  -3.49
iter:  23 09:17:05  -138.486952c -5.73  -3.52
iter:  24 09:18:00  -138.485877c -5.62  -3.48
iter:  25 09:18:54  -138.485982c -5.67  -3.71
iter:  26 09:19:50  -138.485732c -6.26  -3.81
iter:  27 09:20:44  -138.485587c -6.30  -3.89
iter:  28 09:21:38  -138.485386c -6.44  -4.02c
iter:  29 09:22:34  -138.485323c -6.32  -4.15c
iter:  30 09:23:55  -138.485257c -6.89  -4.10c
iter:  31 09:25:24  -138.485260c -7.17  -4.33c
iter:  32 09:26:44  -138.485225c -7.18  -4.44c
iter:  33 09:28:00  -138.485276c -7.34  -4.48c
iter:  34 09:29:08  -138.485279c -7.64c -4.70c

Converged after 34 iterations.

Dipole moment: (-156.999327, 0.226538, -0.105294) |e|*Ang

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

Kinetic:       -241.561694
Potential:      +38.553315
External:        +0.000000
XC:             +68.981281
Entropy (-ST):   -2.560246
Local:           -3.178057
--------------------------
Free energy:   -139.765401
Extrapolated:  -138.485279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45229    1.55135
  0   355     -0.44625    1.52997
  0   356     -0.39896    1.33964
  0   357     -0.36143    1.16452

  1   354     -0.38203    1.26270
  1   355     -0.36394    1.17668
  1   356     -0.34205    1.06902
  1   357     -0.32817    0.99973


Fermi level: -0.32823

No gap

Forces in eV/Ang:
  0 Pd   -0.05378    0.14279    0.32877
  1 Pd    0.05781    0.06201    0.44044
  2 Au    0.05503   -0.43962   -0.33296
  3 Pd   -0.03430    0.04113    0.11464
  4 Pd    0.17320   -0.14469   -0.13803
  5 Pd    0.00769   -0.05159   -0.17711
  6 Pd   -0.09294    0.04636   -0.03366
  7 Pd   -0.12820    0.23958   -0.09880
  8 Pd   -0.01104   -0.12799    0.22826
  9 Pd    0.07327    0.20858    0.14269
 10 Pd   -0.04742    0.14622    0.01407
 11 Pd   -0.06775    0.15220    0.00204
 12 Pd    0.04942    0.07604   -0.25243
 13 Au   -0.00440    0.00256   -0.04675
 14 Pd    0.03567   -0.01615   -0.12917
 15 Pd   -0.04749    0.05814   -0.06431
 16 Pd   -0.03717    0.04239   -0.13775
 17 Pd   -0.09991   -0.00059   -0.27509
 18 Pd    0.12915   -0.20554    0.22510
 19 Au    0.23445   -0.19427    0.44437
 20 Pd   -0.14668    0.03415   -0.15251
 21 Pd   -0.06648    0.14786   -0.15187
 22 Au    0.02801   -0.01099    0.10602
 23 Au   -0.00961   -0.01467    0.13656
 24 Pd   -0.12591   -0.10422    0.36999
 25 Au   -0.24906    0.17867   -0.14068
 26 Au    0.17546    0.08148   -0.39951
 27 Au    0.34003   -0.10273   -0.36802
 28 Pd    0.06240    0.14544   -0.27475
 29 Pd    0.06838   -0.21202   -0.25514
 30 Pd   -0.17328    0.23149    0.07524
 31 Pd   -0.21829   -0.02611    0.11584
 32 Pd   -0.00021   -0.11613    0.23449
 33 Pd    0.07035   -0.07970    0.40459
 34 Au    0.02916   -0.00847    0.05347
 35 Pd   -0.09800   -0.13553    0.03488
 36 Pd    0.05767   -0.16646   -0.03034
 37 Pd    0.11170   -0.08841   -0.20134
 38 Pd   -0.03378   -0.10585    0.02243
 39 Pd   -0.00256    0.09609    0.10442
 40 Pd   -0.05795    0.03623   -0.13419
 41 Pd    0.09078    0.01641   -0.08987
 42 Pd    0.31612   -0.04902    0.12188
 43 Pd    0.14736   -0.20907    0.22326
 44 Pd   -0.19658    0.16735   -0.22138
 45 Pd   -0.18656    0.14630   -0.18362
 46 Au   -0.11756    0.07335    0.21150
 47 Au    0.00204    0.03179    0.10947

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.275508    0.014279   10.032877    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081853    2.204846   10.044044    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.593610    3.986887   10.786091    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789491    1.836317   10.830850    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.298206    3.649939   11.624970    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.486468    1.460604   11.621062    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964371    3.302603   12.454794    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165659    1.123281   12.448280    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689410    2.918728   13.300373    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902655    0.753740   13.291816    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378551    2.579708   14.098340    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581331    0.381660   14.097137    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081015    2.206249   14.891077    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280446    0.000256   14.911644    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796487    1.830589   15.722790    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583357    4.036663   15.729276    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481983    1.470003   16.541318    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.270895    3.664350   16.527584    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191394    1.078769   17.396990    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.997110    3.278541   17.418917    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880660    0.736297   18.178616    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683866    2.946313   18.178679    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.590907    0.365342   19.023855    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382332    2.563618   19.026908    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858667    4.386868   10.036999    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.641538    6.613802    9.985932    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.196025    8.436288   10.779436    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.417296    6.219222   10.782584    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.877498    8.076242   11.611298    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.082910    5.841852   11.613260    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546709    7.718406   12.465683    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747023    5.494001   12.469744    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280865    7.317204   13.300995    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492734    5.122202   13.318006    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.976581    6.961529   14.102281    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168679    4.750178   14.100421    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672211    6.579289   14.913286    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882428    4.388449   14.896186    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379915    6.218909   15.737950    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178223    8.437748   15.746149    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.070277    5.866677   16.541674    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880336    8.063339   16.546106    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.800463    5.491710   17.386667    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578774    7.674351   17.396806    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466041    5.146907   18.171728    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262229    7.343447   18.175504    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.166723    4.771066   19.034403    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.973869    6.965555   19.024200    ( 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 09:31:27  -141.188227  -1.66
iter:   2 09:33:07  -144.955394  -2.00  -2.04
iter:   3 09:34:20  -140.106905  -2.25  -1.88
iter:   4 09:35:39  -139.057466  -2.96  -2.16
iter:   5 09:36:49  -138.780910  -3.32  -2.45
iter:   6 09:38:00  -138.734271c -3.68  -2.66
iter:   7 09:39:10  -138.713483c -3.86  -2.78
iter:   8 09:40:22  -138.704179c -3.93  -2.91
iter:   9 09:41:33  -138.700711c -4.49  -3.09
iter:  10 09:42:43  -138.698222c -4.79  -3.18
iter:  11 09:43:54  -138.700151c -5.00  -3.27
iter:  12 09:45:03  -138.703125c -4.86  -3.29
iter:  13 09:46:24  -138.698382c -5.23  -3.28
iter:  14 09:48:07  -138.698447c -5.51  -3.64
iter:  15 09:49:39  -138.698039c -5.83  -3.80
iter:  16 09:50:50  -138.697767c -5.97  -3.87
iter:  17 09:52:00  -138.697491c -6.01  -3.99
iter:  18 09:53:09  -138.697500c -6.55  -4.11c
iter:  19 09:54:17  -138.697407c -6.62  -4.17c
iter:  20 09:55:30  -138.697364c -6.77  -4.12c
iter:  21 09:58:01  -138.697343c -7.11  -4.34c
iter:  22 09:58:59  -138.697395c -7.18  -4.39c
iter:  23 09:59:54  -138.697430c -7.32  -4.47c
iter:  24 10:00:59  -138.697483c -7.40c -4.61c

Converged after 24 iterations.

Dipole moment: (-156.989774, 0.116331, -0.092895) |e|*Ang

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

Kinetic:       -250.858014
Potential:      +46.561619
External:        +0.000000
XC:             +70.079067
Entropy (-ST):   -2.555610
Local:           -3.202350
--------------------------
Free energy:   -139.975288
Extrapolated:  -138.697483

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45636    1.54938
  0   355     -0.44084    1.49291
  0   356     -0.40131    1.32948
  0   357     -0.37002    1.18365

  1   354     -0.38814    1.26956
  1   355     -0.36930    1.18018
  1   356     -0.34609    1.06602
  1   357     -0.33298    1.00059


Fermi level: -0.33286

No gap

Forces in eV/Ang:
  0 Pd   -0.01530    0.03506    0.22951
  1 Pd    0.04657    0.04250    0.20065
  2 Au    0.08029    0.00627   -0.07617
  3 Pd   -0.00850    0.00139    0.10173
  4 Pd   -0.05291    0.02747   -0.09075
  5 Pd   -0.04391    0.01674   -0.07805
  6 Pd   -0.00962    0.03014    0.08322
  7 Pd   -0.00058   -0.01589    0.04141
  8 Pd    0.04925    0.02725   -0.02511
  9 Pd   -0.05197   -0.02864   -0.03824
 10 Pd   -0.03571   -0.01203   -0.06662
 11 Pd   -0.00040    0.01260   -0.03788
 12 Pd    0.01408    0.04786    0.01686
 13 Au   -0.01286    0.03676    0.05099
 14 Pd   -0.01557    0.00977    0.01687
 15 Pd   -0.05111   -0.03700   -0.00090
 16 Pd    0.04141   -0.01561    0.03699
 17 Pd    0.07775   -0.07833    0.04990
 18 Pd   -0.04472    0.00776    0.08580
 19 Au   -0.06499    0.06228    0.15655
 20 Pd    0.04901   -0.07167   -0.05091
 21 Pd    0.09424   -0.00499   -0.07297
 22 Au   -0.01193    0.03028   -0.02676
 23 Au   -0.02327    0.04740   -0.03783
 24 Pd   -0.02066   -0.05511    0.21212
 25 Au   -0.03801   -0.01744    0.06364
 26 Au    0.08856   -0.03551   -0.08742
 27 Au   -0.01280   -0.08928   -0.08993
 28 Pd   -0.04929    0.07591   -0.11315
 29 Pd   -0.01596    0.01617   -0.09733
 30 Pd   -0.02406   -0.05153   -0.02028
 31 Pd    0.07781   -0.01168   -0.06188
 32 Pd    0.03283   -0.00759   -0.07441
 33 Pd   -0.02338   -0.00685   -0.13457
 34 Au   -0.02069    0.04519   -0.09581
 35 Pd    0.03770   -0.01851   -0.05984
 36 Pd    0.00636    0.00178   -0.00447
 37 Pd   -0.03405   -0.06219    0.05610
 38 Pd    0.00666    0.01241    0.02180
 39 Pd    0.00229    0.05412   -0.01518
 40 Pd    0.05917   -0.10184    0.05837
 41 Pd    0.10708   -0.03092    0.03637
 42 Pd    0.00391    0.02333    0.05034
 43 Pd    0.00085    0.00270    0.10259
 44 Pd    0.01048   -0.01224   -0.07519
 45 Pd   -0.02015   -0.01049   -0.06310
 46 Au   -0.13745    0.08017   -0.02411
 47 Au   -0.04385    0.02102   -0.04783

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.272945    0.020466   10.063603    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087945    2.210554   10.073375    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.603391    3.980490   10.772282    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787997    1.837135   10.843968    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.295139    3.650647   11.612691    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481729    1.461626   11.609560    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961806    3.306690   12.463470    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163526    1.125385   12.451273    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694687    2.919681   13.301274    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898080    0.753932   13.289882    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373831    2.580735   14.091188    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580194    0.385511   14.092973    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083371    2.212777   14.888872    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278950    0.004368   14.916538    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795338    1.831411   15.722575    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576930    4.033503   15.728138    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485970    1.468958   16.543194    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277896    3.655663   16.528674    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188524    1.076313   17.410125    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.993693    3.282306   17.443426    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883722    0.728909   18.170516    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693232    2.948145   18.168147    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.590038    0.368518   19.022601    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.379600    2.568632   19.024921    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854348    4.379082   10.066464    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.633310    6.614753    9.990713    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.208666    8.433668   10.763308    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.421363    6.207675   10.766685    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.873045    8.086997   11.594332    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.082246    5.840222   11.598362    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541248    7.716433   12.464650    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752120    5.492286   12.464759    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284498    7.314489   13.296535    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491279    5.120157   13.309627    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.974759    6.966398   14.092531    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171274    4.745941   14.094355    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673846    6.576801   14.912301    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.880458    4.380134   14.899152    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380108    6.218576   15.740726    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178435    8.445293   15.746152    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.075896    5.855981   16.545974    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893662    8.060179   16.548685    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.805995    5.493503   17.394209    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581245    7.671278   17.411771    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.464031    5.148251   18.159828    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.256988    7.344646   18.165553    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.149602    4.781130   19.035143    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.969044    6.968396   19.020668    ( 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 10:02:22  -139.280223  -2.39
iter:   2 10:03:17  -141.610027  -2.43  -2.40
iter:   3 10:04:12  -139.010482  -2.79  -2.06
iter:   4 10:05:07  -138.762650  -3.68  -2.56
iter:   5 10:06:02  -138.758927c -4.16  -3.10
iter:   6 10:06:56  -138.752183c -4.51  -3.11
iter:   7 10:07:51  -138.750033c -4.73  -3.29
iter:   8 10:08:46  -138.749593c -4.96  -3.41
iter:   9 10:09:40  -138.749379c -5.32  -3.54
iter:  10 10:10:47  -138.750719c -5.48  -3.64
iter:  11 10:12:00  -138.749278c -5.71  -3.60
iter:  12 10:13:13  -138.749309c -5.70  -3.78
iter:  13 10:14:27  -138.749250c -6.08  -3.93
iter:  14 10:15:40  -138.749116c -6.30  -4.06c
iter:  15 10:16:54  -138.748995c -6.45  -4.17c
iter:  16 10:18:07  -138.748919c -6.55  -4.26c
iter:  17 10:19:20  -138.748855c -6.69  -4.32c
iter:  18 10:20:25  -138.748925c -7.20  -4.43c
iter:  19 10:21:32  -138.748862c -7.34  -4.37c
iter:  20 10:22:38  -138.748880c -7.43c -4.53c

Converged after 20 iterations.

Dipole moment: (-158.277125, -0.477600, -0.088358) |e|*Ang

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

Kinetic:       -250.781172
Potential:      +46.435183
External:        +0.000000
XC:             +70.055749
Entropy (-ST):   -2.547656
Local:           -3.184812
--------------------------
Free energy:   -140.022708
Extrapolated:  -138.748880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45965    1.54766
  0   355     -0.44329    1.48784
  0   356     -0.40425    1.32574
  0   357     -0.37462    1.18762

  1   354     -0.39098    1.26519
  1   355     -0.37325    1.18102
  1   356     -0.35132    1.07327
  1   357     -0.33712    1.00238


Fermi level: -0.33664

No gap

Forces in eV/Ang:
  0 Pd    0.02367   -0.01843    0.10840
  1 Pd    0.02538    0.00317    0.07333
  2 Au    0.02553    0.04109   -0.07198
  3 Pd    0.01423    0.01986    0.04963
  4 Pd   -0.03898    0.02189   -0.04139
  5 Pd   -0.03155    0.01675   -0.02386
  6 Pd    0.00207    0.02573    0.12908
  7 Pd    0.01042   -0.05087    0.10371
  8 Pd    0.01023    0.03773   -0.04421
  9 Pd   -0.04281   -0.03229   -0.02441
 10 Pd    0.00147   -0.01092   -0.02834
 11 Pd    0.00035   -0.02291   -0.02629
 12 Pd   -0.01558   -0.00079    0.08482
 13 Au    0.00463   -0.00328    0.03025
 14 Pd   -0.02190   -0.00612    0.03067
 15 Pd    0.02004   -0.01277   -0.03351
 16 Pd    0.03197   -0.01923    0.00087
 17 Pd    0.04217   -0.03942    0.00445
 18 Pd   -0.01447    0.02790    0.04030
 19 Au   -0.02389    0.01405    0.10182
 20 Pd    0.03865   -0.01266   -0.02739
 21 Pd    0.02209   -0.02092   -0.03057
 22 Au   -0.01201    0.02501   -0.00375
 23 Au   -0.01471    0.03660   -0.00833
 24 Pd    0.02674   -0.03444    0.07147
 25 Au    0.00545   -0.03484    0.03507
 26 Au   -0.01253   -0.06213   -0.05009
 27 Au   -0.03306    0.00376   -0.06483
 28 Pd   -0.01533    0.01106   -0.03992
 29 Pd   -0.02302    0.05061   -0.03434
 30 Pd    0.00885   -0.05234    0.03812
 31 Pd    0.04274    0.01545    0.02034
 32 Pd   -0.02150    0.00343   -0.08109
 33 Pd    0.00397    0.02238   -0.09637
 34 Au    0.01597   -0.00987   -0.03691
 35 Pd   -0.00131    0.03897   -0.02636
 36 Pd   -0.01085    0.01232   -0.00290
 37 Pd   -0.02483    0.02984    0.06376
 38 Pd    0.02447   -0.00096   -0.05835
 39 Pd    0.01721   -0.01676   -0.04313
 40 Pd    0.05185   -0.02575   -0.02115
 41 Pd    0.03740   -0.04108   -0.03305
 42 Pd   -0.04059    0.00922    0.02255
 43 Pd   -0.01493    0.03181    0.04242
 44 Pd    0.01786   -0.02949   -0.02867
 45 Pd    0.01866   -0.00788   -0.02353
 46 Au   -0.09880    0.07287   -0.00232
 47 Au   -0.03803    0.00310   -0.03272

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.275189    0.021614   10.097918    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095306    2.214130   10.102636    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.612242    3.979503   10.750820    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789341    1.841242   10.858870    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.289485    3.652851   11.599220    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474669    1.464206   11.598843    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960009    3.313159   12.487972    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162871    1.120646   12.468496    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698394    2.924805   13.297014    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889998    0.751127   13.286739    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371597    2.581070   14.083756    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578991    0.385079   14.086952    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082332    2.216196   14.899041    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279058    0.005526   14.922982    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791666    1.830540   15.726041    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577077    4.030791   15.721367    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492445    1.465849   16.542472    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286542    3.645601   16.526603    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186487    1.077507   17.424793    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.991119    3.283866   17.475492    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889634    0.724215   18.160888    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699910    2.947173   18.157013    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588026    0.373820   19.022724    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.375941    2.576556   19.024347    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855534    4.368985   10.094639    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.627928    6.611479    9.996800    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.213797    8.423278   10.743742    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.421558    6.202394   10.745144    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869435    8.094915   11.577585    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.078972    5.845438   11.583611    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538449    7.709699   12.471432    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.758690    5.493840   12.467471    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282410    7.312583   13.284066    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492176    5.122091   13.295043    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.977007    6.966642   14.083090    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170953    4.749073   14.087938    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673394    6.575864   14.911063    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876866    4.380655   14.908537    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383840    6.217031   15.732456    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181341    8.446718   15.740244    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086081    5.847800   16.542634    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.906340    8.052285   16.543197    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.805255    5.495178   17.402447    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581518    7.672826   17.427512    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.463850    5.145891   18.147631    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.255746    7.345556   18.155444    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.124897    4.798151   19.037558    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.960811    6.970438   19.015108    ( 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 10:24:15  -139.170332  -2.36
iter:   2 10:25:20  -143.142318  -2.41  -2.45
iter:   3 10:26:26  -138.886883  -2.86  -1.96
iter:   4 10:27:32  -138.795751  -3.62  -2.79
iter:   5 10:28:38  -138.792111c -4.14  -3.13
iter:   6 10:29:43  -138.787322c -4.53  -3.19
iter:   7 10:30:48  -138.786724c -4.66  -3.32
iter:   8 10:31:54  -138.788665c -5.03  -3.46
iter:   9 10:33:01  -138.787021c -5.24  -3.47
iter:  10 10:34:07  -138.786501c -5.43  -3.59
iter:  11 10:35:13  -138.786278c -5.67  -3.76
iter:  12 10:36:19  -138.785888c -5.76  -3.85
iter:  13 10:37:25  -138.785807c -6.09  -3.95
iter:  14 10:38:31  -138.785688c -6.22  -4.08c
iter:  15 10:39:37  -138.785672c -6.48  -4.23c
iter:  16 10:40:36  -138.785636c -6.54  -4.06c
iter:  17 10:41:31  -138.785629c -6.91  -4.38c
iter:  18 10:42:26  -138.785626c -7.22  -4.46c
iter:  19 10:43:20  -138.785680c -7.11  -4.50c
iter:  20 10:44:15  -138.785683c -7.47c -4.63c

Converged after 20 iterations.

Dipole moment: (-159.309311, -0.753897, -0.082749) |e|*Ang

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

Kinetic:       -250.437065
Potential:      +46.081202
External:        +0.000000
XC:             +70.002784
Entropy (-ST):   -2.538011
Local:           -3.163599
--------------------------
Free energy:   -140.054689
Extrapolated:  -138.785683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46325    1.54159
  0   355     -0.44813    1.48602
  0   356     -0.40980    1.32672
  0   357     -0.38004    1.18810

  1   354     -0.39510    1.25960
  1   355     -0.37808    1.17860
  1   356     -0.35693    1.07468
  1   357     -0.34349    1.00759


Fermi level: -0.34197

No gap

Forces in eV/Ang:
  0 Pd    0.02014   -0.02266    0.00617
  1 Pd    0.01003   -0.03083    0.03710
  2 Au   -0.00934    0.03684   -0.04525
  3 Pd   -0.00510   -0.00237    0.01427
  4 Pd    0.00819   -0.00590    0.00737
  5 Pd    0.00581    0.00784    0.02153
  6 Pd   -0.01635    0.01182    0.08332
  7 Pd    0.01423   -0.00235    0.06640
  8 Pd   -0.01775    0.02079   -0.01382
  9 Pd   -0.00753   -0.01366   -0.01462
 10 Pd    0.01500   -0.00060   -0.01583
 11 Pd   -0.00939    0.00505   -0.02644
 12 Pd   -0.00614   -0.01326    0.09449
 13 Au    0.00831   -0.03438    0.04240
 14 Pd   -0.00113    0.00426   -0.01476
 15 Pd    0.03560    0.00441   -0.04275
 16 Pd   -0.00218   -0.00750   -0.00989
 17 Pd    0.00938    0.01857    0.00277
 18 Pd    0.01443    0.01014    0.00902
 19 Au   -0.01561    0.01195    0.05043
 20 Pd    0.02014    0.00137   -0.00852
 21 Pd   -0.00819   -0.01353   -0.00410
 22 Au   -0.01427    0.00607   -0.00559
 23 Au   -0.01051    0.01254    0.00811
 24 Pd    0.02895   -0.00849   -0.00044
 25 Au    0.01976   -0.02391    0.01203
 26 Au   -0.02616   -0.00081   -0.01064
 27 Au   -0.03208    0.02130   -0.04649
 28 Pd    0.00732   -0.02278    0.00356
 29 Pd   -0.00008    0.01453    0.00269
 30 Pd   -0.00626   -0.01249    0.03177
 31 Pd    0.00157    0.00404    0.02828
 32 Pd   -0.01416    0.00952   -0.06038
 33 Pd    0.01025    0.00131   -0.05859
 34 Au   -0.00619   -0.01019   -0.03652
 35 Pd   -0.02535    0.02866   -0.01559
 36 Pd    0.02350   -0.00482    0.02816
 37 Pd    0.01208    0.01659    0.06740
 38 Pd    0.01192   -0.00606   -0.04666
 39 Pd    0.00992   -0.04820   -0.03607
 40 Pd   -0.00376    0.00287   -0.01189
 41 Pd   -0.00760   -0.00259   -0.01759
 42 Pd   -0.01633   -0.01194    0.00119
 43 Pd   -0.00425    0.01308   -0.01118
 44 Pd   -0.00794   -0.01066   -0.03213
 45 Pd    0.01880    0.01011   -0.02843
 46 Au   -0.02998    0.03924   -0.00516
 47 Au   -0.01307    0.00490   -0.02294

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.278278    0.020282   10.117685    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100744    2.211974   10.125567    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615996    3.982225   10.732954    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788543    1.842475   10.869118    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.288726    3.652408   11.592898    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472265    1.466331   11.595656    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956071    3.318099   12.510514    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164026    1.119915   12.484634    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698006    2.929513   13.294354    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885423    0.748737   13.283426    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371996    2.581716   14.077350    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576713    0.387019   14.080008    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081728    2.216934   14.915678    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280021    0.001528   14.932575    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790161    1.831069   15.724457    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581022    4.030045   15.712179    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494974    1.463580   16.540771    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292067    3.643288   16.525879    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187764    1.078331   17.434460    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.987742    3.286545   17.500277    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894925    0.721336   18.154248    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702729    2.945595   18.150023    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.585059    0.377138   19.021898    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.372503    2.582114   19.025334    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859052    4.362405   10.111262    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.626715    6.607449   10.001304    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.214756    8.419482   10.731114    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.418517    6.201084   10.726486    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868570    8.096765   11.568190    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077956    5.848387   11.575243    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534870    7.705809   12.478458    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761591    5.494492   12.471871    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280394    7.312513   13.270395    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493902    5.122220   13.280540    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.976423    6.966238   14.072361    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167262    4.753154   14.082198    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677415    6.573799   14.914716    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877447    4.381236   14.922064    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386818    6.215241   15.723321    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.183837    8.441711   15.733082    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089858    5.843295   16.540361    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912486    8.048703   16.539088    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.804624    5.494142   17.407301    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581914    7.674066   17.434810    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.461570    5.144258   18.135468    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.256548    7.348080   18.145065    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.108189    4.812118   19.038269    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.955081    6.972581   19.009287    ( 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 10:45:35  -138.854468  -2.60
iter:   2 10:46:29  -139.214671  -3.25  -2.87
iter:   3 10:47:31  -138.808705  -3.68  -2.44
iter:   4 10:48:43  -138.803928  -4.34  -3.21
iter:   5 10:49:57  -138.802137c -4.59  -3.31
iter:   6 10:51:11  -138.801782c -4.71  -3.42
iter:   7 10:52:25  -138.802182c -5.10  -3.56
iter:   8 10:54:02  -138.802018c -5.36  -3.64
iter:   9 10:55:14  -138.803062c -5.51  -3.63
iter:  10 10:56:27  -138.801249c -5.54  -3.62
iter:  11 10:57:40  -138.801111c -5.93  -3.94
iter:  12 10:58:53  -138.801020c -6.25  -4.03c
iter:  13 11:00:06  -138.800990c -6.38  -4.12c
iter:  14 11:01:20  -138.800837c -6.51  -4.21c
iter:  15 11:02:33  -138.801017c -6.61  -4.24c
iter:  16 11:03:46  -138.800833c -6.98  -4.22c
iter:  17 11:04:59  -138.800839c -7.27  -4.46c
iter:  18 11:06:02  -138.800852c -7.23  -4.54c
iter:  19 11:07:07  -138.800876c -7.43c -4.66c

Converged after 19 iterations.

Dipole moment: (-159.535311, -0.592036, -0.078767) |e|*Ang

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

Kinetic:       -249.609771
Potential:      +45.345401
External:        +0.000000
XC:             +69.893172
Entropy (-ST):   -2.531594
Local:           -3.163882
--------------------------
Free energy:   -140.066673
Extrapolated:  -138.800876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46589    1.53666
  0   355     -0.45215    1.48597
  0   356     -0.41399    1.32744
  0   357     -0.38407    1.18807

  1   354     -0.39840    1.25618
  1   355     -0.38235    1.17977
  1   356     -0.36023    1.07101
  1   357     -0.34801    1.01005


Fermi level: -0.34600

No gap

Forces in eV/Ang:
  0 Pd    0.01131   -0.01116   -0.02879
  1 Pd    0.00120   -0.02752    0.00696
  2 Au   -0.01242   -0.00677   -0.00479
  3 Pd    0.00226    0.00114    0.00117
  4 Pd    0.00904    0.00464    0.01181
  5 Pd    0.01621    0.01635    0.02773
  6 Pd   -0.00426    0.00542    0.04605
  7 Pd    0.00663   -0.00290    0.04911
  8 Pd   -0.01790    0.01953   -0.01449
  9 Pd   -0.00062    0.00027    0.00042
 10 Pd    0.01766   -0.00572    0.01638
 11 Pd   -0.00265    0.00307   -0.00226
 12 Pd    0.00146   -0.01519    0.07792
 13 Au    0.00223   -0.01695    0.01133
 14 Pd   -0.00012    0.00301   -0.01220
 15 Pd    0.04088   -0.00165   -0.03037
 16 Pd   -0.00833    0.01208   -0.01447
 17 Pd   -0.01702    0.02918    0.00533
 18 Pd    0.01597    0.01062    0.00170
 19 Au   -0.00236    0.00300    0.01910
 20 Pd   -0.00074    0.01932   -0.01288
 21 Pd   -0.01867   -0.00463   -0.00277
 22 Au   -0.00324   -0.00239   -0.00431
 23 Au   -0.00437   -0.00048    0.00334
 24 Pd    0.00891   -0.00697   -0.02119
 25 Au    0.01784   -0.00425   -0.00295
 26 Au   -0.01929    0.00631    0.01575
 27 Au    0.00357    0.01512   -0.01501
 28 Pd    0.01078   -0.02783    0.01537
 29 Pd   -0.00921   -0.00704    0.00242
 30 Pd    0.00425    0.00784    0.02451
 31 Pd   -0.00883   -0.01296    0.03585
 32 Pd   -0.02244    0.00879   -0.04940
 33 Pd    0.00631   -0.00069   -0.04626
 34 Au    0.00704   -0.01666    0.00991
 35 Pd   -0.01838    0.01685    0.01039
 36 Pd    0.00339   -0.00644    0.01909
 37 Pd    0.00706    0.02078    0.05049
 38 Pd    0.01229   -0.01367   -0.03803
 39 Pd    0.01655   -0.04206   -0.02929
 40 Pd   -0.01770    0.01711   -0.02468
 41 Pd   -0.02567    0.00450   -0.03474
 42 Pd   -0.00779   -0.01310   -0.00493
 43 Pd   -0.00283    0.00138   -0.01909
 44 Pd   -0.01518    0.00139   -0.02808
 45 Pd    0.00314    0.01637   -0.02657
 46 Au    0.00355    0.00948    0.00568
 47 Au    0.00620    0.00023   -0.00881

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281166    0.018817   10.127704    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104506    2.207711   10.141959    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.617555    3.981665   10.721776    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788485    1.843513   10.876348    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.288825    3.653406   11.589602    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472699    1.470226   11.596551    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953383    3.321984   12.530080    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165334    1.118883   12.500819    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696038    2.935210   13.290528    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882140    0.747420   13.281483    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374184    2.581063   14.075793    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575186    0.388693   14.075791    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081963    2.215933   14.935618    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280548   -0.002108   14.939518    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789068    1.831856   15.722194    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588289    4.028734   15.703007    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495743    1.464203   16.538147    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293323    3.645049   16.526799    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190129    1.080316   17.441402    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.985025    3.289026   17.518811    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897979    0.721798   18.147755    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702828    2.944262   18.144545    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.583038    0.378951   19.020559    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.369751    2.585606   19.025765    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861460    4.356854   10.120588    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.627755    6.604863   10.003955    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.214135    8.417773   10.725211    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.418127    6.200966   10.713042    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868957    8.095048   11.563440    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075653    5.848775   11.569245    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.533277    7.704487   12.485461    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762818    5.492523   12.478717    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276376    7.313489   13.255091    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495370    5.122063   13.264458    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.977161    6.964165   14.067431    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.163298    4.757229   14.080153    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679739    6.571667   14.919074    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878146    4.383674   14.937007    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390326    6.212273   15.713341    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.187753    8.434049   15.724940    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090141    5.841991   16.536053    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.913630    8.046947   16.531947    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.803557    5.492053   17.410047    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581849    7.674653   17.437794    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.458096    5.143684   18.123605    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.256693    7.351826   18.134565    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.097841    4.821904   19.039509    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.952469    6.974024   19.004467    ( 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 11:08:47  -138.875364  -2.69
iter:   2 11:09:54  -138.856263  -3.38  -2.80
iter:   3 11:11:03  -138.872762c -3.86  -2.96
iter:   4 11:12:10  -138.810352c -4.37  -2.82
iter:   5 11:13:11  -138.808446c -4.69  -3.28
iter:   6 11:14:07  -138.807880c -4.88  -3.41
iter:   7 11:15:10  -138.807995c -5.20  -3.54
iter:   8 11:16:18  -138.808073c -5.36  -3.64
iter:   9 11:17:26  -138.807799c -5.52  -3.77
iter:  10 11:18:33  -138.808318c -5.76  -3.73
iter:  11 11:19:42  -138.807213c -5.98  -3.75
iter:  12 11:20:49  -138.807042c -6.19  -4.05c
iter:  13 11:21:57  -138.807007c -6.46  -4.17c
iter:  14 11:23:04  -138.806986c -6.66  -4.31c
iter:  15 11:24:12  -138.806975c -6.76  -4.44c
iter:  16 11:25:19  -138.807112c -7.02  -4.55c
iter:  17 11:26:26  -138.806998c -7.32  -4.40c
iter:  18 11:27:34  -138.807019c -7.50c -4.63c

Converged after 18 iterations.

Dipole moment: (-159.507363, -0.351818, -0.076240) |e|*Ang

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

Kinetic:       -248.981319
Potential:      +44.813404
External:        +0.000000
XC:             +69.780818
Entropy (-ST):   -2.527000
Local:           -3.156422
--------------------------
Free energy:   -140.070519
Extrapolated:  -138.807019

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46657    1.53162
  0   355     -0.45468    1.48765
  0   356     -0.41629    1.32837
  0   357     -0.38572    1.18597

  1   354     -0.40002    1.25398
  1   355     -0.38474    1.18125
  1   356     -0.36162    1.06752
  1   357     -0.34987    1.00890


Fermi level: -0.34809

No gap

Forces in eV/Ang:
  0 Pd   -0.00441    0.00505   -0.03129
  1 Pd   -0.00894   -0.01179   -0.00768
  2 Au   -0.00603   -0.01594    0.01035
  3 Pd    0.00595   -0.01194   -0.00958
  4 Pd    0.01594   -0.00241    0.02078
  5 Pd    0.02599   -0.00158    0.02989
  6 Pd   -0.00388   -0.01005   -0.00981
  7 Pd   -0.00326    0.01727   -0.00695
  8 Pd   -0.00723   -0.00333    0.01501
  9 Pd    0.01483    0.00921    0.01802
 10 Pd    0.01423    0.00372    0.02905
 11 Pd    0.00061    0.00680    0.01076
 12 Pd    0.00815   -0.00491    0.01908
 13 Au    0.00391   -0.00613    0.00528
 14 Pd    0.00631    0.00765   -0.01429
 15 Pd    0.00886    0.00077   -0.01564
 16 Pd   -0.01148    0.01098   -0.00337
 17 Pd   -0.01983    0.02184    0.01312
 18 Pd    0.00136    0.00602   -0.01519
 19 Au   -0.00051    0.00830   -0.00228
 20 Pd   -0.01084    0.01380   -0.00880
 21 Pd   -0.01540    0.00316    0.00075
 22 Au    0.00348   -0.00900   -0.01302
 23 Au   -0.00156   -0.00528   -0.00175
 24 Pd   -0.00810    0.00381   -0.02013
 25 Au    0.01266    0.00034    0.00328
 26 Au    0.00601    0.00646    0.02687
 27 Au    0.01238   -0.00138   -0.00769
 28 Pd    0.01091   -0.02086    0.03150
 29 Pd    0.00458   -0.02156    0.01675
 30 Pd   -0.00080    0.02072   -0.00757
 31 Pd   -0.01930   -0.00899    0.00858
 32 Pd   -0.00321   -0.00084    0.00510
 33 Pd   -0.00079   -0.00250    0.00709
 34 Au   -0.00033   -0.01383    0.00190
 35 Pd   -0.00252   -0.00955    0.02105
 36 Pd    0.00139   -0.00943    0.00247
 37 Pd    0.00526   -0.00021    0.01026
 38 Pd   -0.00743    0.00066   -0.02659
 39 Pd   -0.00343   -0.00837   -0.01588
 40 Pd   -0.02218    0.01667    0.00418
 41 Pd   -0.02239    0.01642   -0.00490
 42 Pd   -0.00398   -0.00270   -0.01082
 43 Pd   -0.01058    0.00146   -0.03053
 44 Pd   -0.00179    0.00597   -0.00146
 45 Pd    0.00168    0.00244   -0.00882
 46 Au    0.01850   -0.00510    0.00476
 47 Au    0.01364    0.00028   -0.00768

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.159    28.159   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    120.146   120.146   1.3% ||
Hamiltonian:                                18.417     0.104   0.0% |
 Atomic:                                     2.588     1.432   0.0% |
  XC Correction:                             1.157     1.157   0.0% |
 Calculate atomic Hamiltonians:             10.425    10.425   0.1% |
 Communicate:                                0.041     0.041   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 5.196     5.196   0.1% |
LCAO initialization:                       126.806     0.326   0.0% |
 LCAO eigensolver:                           9.217     0.004   0.0% |
  Calculate projections:                     0.079     0.079   0.0% |
  DenseAtomicCorrection:                     0.062     0.062   0.0% |
  Distribute overlap matrix:                 0.593     0.593   0.0% |
  Orbital Layouts:                           0.834     0.834   0.0% |
  Potential matrix:                          7.585     7.585   0.1% |
  Sum over cells:                            0.060     0.060   0.0% |
 LCAO to grid:                             115.930   115.930   1.2% |
 Set positions (LCAO WFS):                   1.332     0.285   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.746     0.746   0.0% |
  ST tci:                                    0.239     0.239   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.606     0.606   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                9171.612   391.495   4.1% |-|
 Davidson:                                7638.947  1394.001  14.7% |-----|
  Apply H:                                 774.281   758.795   8.0% |--|
   HMM T:                                   15.485    15.485   0.2% |
  Subspace diag:                          1398.467     0.040   0.0% |
   calc_h_matrix:                         1063.423   229.418   2.4% ||
    Apply H:                               834.005   815.827   8.6% |--|
     HMM T:                                 18.178    18.178   0.2% |
   diagonalize:                             29.817    29.817   0.3% |
   rotate_psi:                             305.186   305.186   3.2% ||
  calc. matrices:                         2801.287  1276.827  13.4% |----|
   Apply H:                               1524.459  1493.485  15.7% |-----|
    HMM T:                                  30.974    30.974   0.3% |
  diagonalize:                             712.730   712.730   7.5% |--|
  rotate_psi:                              558.183   558.183   5.9% |-|
 Density:                                  711.465     0.007   0.0% |
  Atomic density matrices:                   2.701     2.701   0.0% |
  Mix:                                     280.137   280.137   2.9% ||
  Multipole moments:                         0.111     0.111   0.0% |
  Pseudo density:                          428.509   428.503   4.5% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              401.368     2.025   0.0% |
  Atomic:                                   69.653    43.862   0.5% |
   XC Correction:                           25.791    25.791   0.3% |
  Calculate atomic Hamiltonians:           220.492   220.492   2.3% ||
  Communicate:                               1.489     1.489   0.0% |
  Poisson:                                   1.125     1.125   0.0% |
  XC 3D grid:                              106.583   106.583   1.1% |
 Orthonormalize:                            28.337     0.003   0.0% |
  calc_s_matrix:                             4.756     4.756   0.1% |
  inverse-cholesky:                          0.921     0.921   0.0% |
  projections:                              16.134    16.134   0.2% |
  rotate_psi_s:                              6.524     6.524   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      43.856    43.856   0.5% |
-------------------------------------------------------------------
Total:                                              9509.641 100.0%

Memory usage: 1.36 GiB
Date: Thu Mar 23 11:27:55 2023
