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

User:   lacmarco@node246.cluster
Date:   Wed Mar 22 17:38:38 2023
Arch:   x86_64
Pid:    51962
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: -9864478.573103

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.84 MiB
  Calculator: 685.25 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: 594.95 MiB
      Arrays psit_nG: 272.75 MiB
      Eigensolver: 304.02 MiB
      Projections: 2.77 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: 47
Number of atomic orbitals: 537
Number of bands in calculation: 429
Number of valence electrons: 707
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 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 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 Pd     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 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 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 Au    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     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 17:42:23  -173.811887
iter:   2 17:43:43  -162.239168  -1.31  -1.21
iter:   3 17:45:01  -158.384267  -1.52  -1.27
iter:   4 17:46:20  -199.583666  -0.74  -1.30
iter:   5 17:47:38  -153.625171  -0.75  -1.26
iter:   6 17:48:57  -140.452177  -1.76  -1.73
iter:   7 17:50:15  -136.128600  -1.93  -1.81
iter:   8 17:51:34  -135.333652  -2.33  -1.86
iter:   9 17:52:53  -134.629006  -2.18  -1.95
iter:  10 17:54:11  -135.871079  -2.52  -2.07
iter:  11 17:55:30  -134.693733  -2.92  -2.06
iter:  12 17:56:49  -134.403956  -3.40  -2.22
iter:  13 17:58:07  -134.139269  -2.88  -2.29
iter:  14 17:59:25  -134.095541c -3.10  -2.48
iter:  15 18:00:43  -134.092773c -3.79  -2.60
iter:  16 18:02:01  -134.208640c -3.94  -2.67
iter:  17 18:03:19  -134.063869c -3.62  -2.52
iter:  18 18:04:36  -134.053053c -3.86  -2.81
iter:  19 18:05:54  -134.045231c -4.40  -3.03
iter:  20 18:07:13  -134.044377c -5.17  -3.18
iter:  21 18:08:32  -134.044800c -5.13  -3.24
iter:  22 18:09:51  -134.048616c -4.98  -3.31
iter:  23 18:11:10  -134.044830c -5.36  -3.22
iter:  24 18:12:28  -134.044177c -5.78  -3.50
iter:  25 18:13:47  -134.043842c -5.94  -3.60
iter:  26 18:15:06  -134.043600c -5.73  -3.70
iter:  27 18:16:25  -134.043557c -5.98  -3.83
iter:  28 18:17:34  -134.043327c -6.40  -3.90
iter:  29 18:18:42  -134.043515c -6.61  -3.88
iter:  30 18:19:50  -134.043339c -6.91  -3.97
iter:  31 18:20:57  -134.043276c -6.66  -4.07c
iter:  32 18:22:25  -134.043271c -6.75  -4.16c
iter:  33 18:23:54  -134.043270c -7.13  -4.33c
iter:  34 18:25:28  -134.043190c -7.28  -4.42c
iter:  35 18:27:01  -134.043308c -7.47c -4.32c

Converged after 35 iterations.

Dipole moment: (-157.149734, -0.161839, 0.122817) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -221.023592
Potential:      +21.095425
External:        +0.000000
XC:             +70.817284
Entropy (-ST):   -2.654642
Local:           -3.605104
--------------------------
Free energy:   -135.370629
Extrapolated:  -134.043308

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.44913    1.50318
  0   352     -0.43012    1.42885
  0   353     -0.41366    1.35941
  0   354     -0.38996    1.25214

  1   351     -0.39478    1.27457
  1   352     -0.37473    1.17957
  1   353     -0.35277    1.07165
  1   354     -0.33457    0.98075


Fermi level: -0.33842

No gap

Forces in eV/Ang:
  0 Pd    0.04924   -0.04908    0.47829
  1 Pd   -0.11802   -0.12007    0.38347
  2 Pd    0.16815    0.01876    0.00219
  3 Au    0.17479   -0.30934   -0.32239
  4 Pd   -0.02446   -0.16520   -0.46014
  5 Pd    0.11710   -0.03814   -0.18890
  6 Pd   -0.22118   -0.09934   -0.06896
  7 Pd   -0.12083    0.15459   -0.09764
  8 Pd    0.07201   -0.26145   -0.04940
  9 Pd    0.08630   -0.00476    0.19438
 10 Pd    0.05128   -0.40370   -0.07310
 11 Pd    0.01920   -0.04109    0.14384
 12 Pd   -0.00540   -0.18615   -0.16153
 13 Pd   -0.18907    0.04733   -0.13617
 14 Pd   -0.04028   -0.32014   -0.03501
 15 Au    0.27213   -0.20249    0.17520
 16 Pd   -0.03882   -0.15684    0.08534
 17 Pd    0.16010    0.13594    0.42515
 18 Au    0.03469    0.05499    0.58545
 19 Pd   -0.00693   -0.12309    0.17906
 20 Pd    0.18042   -0.05834   -0.08367
 21 Pd    0.06452   -0.22022    0.08525
 22 Pd   -0.10839    0.08293   -0.49373
 23 Pd   -0.34258   -0.05026   -0.48719
 24 Au   -0.04027    0.17210   -0.04597
 25 Pd    0.09430    0.06303    0.39932
 26 Pd   -0.06234    0.00422   -0.00425
 27 Pd   -0.05880    0.03932   -0.12623
 28 Pd    0.04616   -0.05087   -0.18403
 29 Pd    0.03873    0.10807   -0.45581
 30 Pd   -0.25782    0.22265   -0.21003
 31 Pd   -0.08402    0.25175   -0.12745
 32 Au    0.11153    0.39274   -0.07743
 33 Au   -0.25932   -0.09149   -0.29578
 34 Pd    0.23507    0.29182    0.00979
 35 Au    0.11009   -0.20892    0.13233
 36 Pd   -0.02400    0.47813   -0.18943
 37 Au   -0.12763   -0.10021   -0.24105
 38 Pd    0.03374    0.20041    0.46729
 39 Pd    0.09957   -0.00291    0.06590
 40 Pd   -0.25655    0.04546    0.44706
 41 Pd   -0.01934    0.10638    0.05341
 42 Au   -0.12424    0.18869    0.93992
 43 Pd    0.07516   -0.03310    0.22510
 44 Pd    0.21454    0.02307   -0.11808
 45 Pd    0.06237   -0.13607   -0.27345
 46 Pd   -0.03331    0.34555   -0.52041

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285810   -0.004908   10.047829    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.064270    2.186638   10.038347    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604921    4.032725   10.819605    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.810399    1.801270   10.787147    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278440    3.647888   11.592760    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497409    1.461950   11.619883    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951547    3.288033   12.451264    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166395    1.114782   12.448396    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697714    2.905382   13.272606    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903958    0.732406   13.296984    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388421    2.524715   14.089624    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590026    0.362332   14.111317    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075532    2.180030   14.900167    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261979    0.004733   14.902703    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788892    1.800190   15.732205    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.615320    4.010600   15.753226    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481818    1.450079   16.563627    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296896    3.678003   16.597608    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.181948    1.104822   17.433025    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972972    3.285659   17.392386    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913369    0.727047   18.185500    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696966    2.909505   18.202392    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577268    0.374734   18.963880    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349034    2.560060   18.964534    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.867231    4.414500    9.995403    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675875    6.602238   10.039932    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.172245    8.428562   10.818962    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.377413    6.233426   10.806763    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875874    8.056612   11.620371    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.079945    5.873860   11.593192    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538256    7.717522   12.437157    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760449    5.521788   12.445415    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.292039    7.368091   13.269803    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.459767    5.121023   13.247968    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.997172    6.991558   14.097912    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.189488    4.742839   14.110166    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664045    6.643748   14.897376    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.858495    4.387269   14.892215    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386666    6.249535   15.782436    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.188436    8.427849   15.742296    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.050417    5.867599   16.599799    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.869324    8.072336   16.560434    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.756427    5.515482   17.468471    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571554    7.691947   17.396989    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.507154    5.132479   18.182058    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.287123    7.315210   18.166521    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.970335    6.996931   18.961212    ( 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 18:29:17  -143.683178  -1.28
iter:   2 18:30:50  -168.978052  -1.22  -1.78
iter:   3 18:32:23  -139.789361  -1.62  -1.51
iter:   4 18:33:58  -135.961590  -2.31  -1.93
iter:   5 18:35:32  -135.136655  -2.64  -2.21
iter:   6 18:37:05  -134.679550  -3.40  -2.28
iter:   7 18:38:36  -134.555210  -3.08  -2.52
iter:   8 18:39:56  -134.500006c -3.78  -2.61
iter:   9 18:41:18  -134.476218c -3.50  -2.74
iter:  10 18:42:42  -134.465566c -4.09  -2.88
iter:  11 18:44:05  -134.478605c -4.57  -2.99
iter:  12 18:45:28  -134.461395c -4.64  -2.94
iter:  13 18:46:50  -134.458932c -4.41  -3.12
iter:  14 18:48:12  -134.460221c -4.96  -3.29
iter:  15 18:49:34  -134.458401c -5.01  -3.31
iter:  16 18:50:55  -134.457778c -5.22  -3.51
iter:  17 18:52:18  -134.457576c -5.29  -3.67
iter:  18 18:53:41  -134.457973c -5.52  -3.76
iter:  19 18:55:04  -134.457264c -5.98  -3.59
iter:  20 18:56:26  -134.457176c -6.10  -3.90
iter:  21 18:57:50  -134.457089c -6.61  -4.01c
iter:  22 18:59:12  -134.457068c -6.25  -4.01c
iter:  23 19:00:35  -134.457045c -6.68  -4.19c
iter:  24 19:01:57  -134.457031c -6.88  -4.30c
iter:  25 19:03:20  -134.457238c -7.00  -4.34c
iter:  26 19:04:43  -134.457109c -6.97  -4.19c
iter:  27 19:06:05  -134.457118c -7.02  -4.57c
iter:  28 19:07:28  -134.457137c -7.71c -4.67c

Converged after 28 iterations.

Dipole moment: (-160.551460, 0.173218, 0.115428) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -227.779003
Potential:      +26.811008
External:        +0.000000
XC:             +71.432512
Entropy (-ST):   -2.640936
Local:           -3.601187
--------------------------
Free energy:   -135.777605
Extrapolated:  -134.457137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.45411    1.48168
  0   352     -0.43725    1.41438
  0   353     -0.42768    1.37397
  0   354     -0.39618    1.23128

  1   351     -0.40252    1.26108
  1   352     -0.37795    1.14342
  1   353     -0.35915    1.05035
  1   354     -0.34248    0.96704


Fermi level: -0.34907

No gap

Forces in eV/Ang:
  0 Pd    0.04065   -0.02686    0.20342
  1 Pd   -0.00625   -0.07148    0.16160
  2 Pd   -0.00572   -0.08383   -0.09227
  3 Au    0.08153   -0.06738   -0.19138
  4 Pd   -0.05590    0.04575   -0.23108
  5 Pd   -0.03371    0.03128   -0.17226
  6 Pd    0.01057   -0.03402   -0.14422
  7 Pd   -0.03942    0.05483    0.04503
  8 Pd   -0.01744   -0.12189   -0.05658
  9 Pd    0.09052    0.07380   -0.04837
 10 Pd    0.02344   -0.04192   -0.01291
 11 Pd   -0.01736    0.05991   -0.00312
 12 Pd   -0.06372   -0.18566    0.09008
 13 Pd    0.02876    0.01338    0.06867
 14 Pd   -0.01189    0.01002   -0.01074
 15 Au   -0.09884    0.08829   -0.00953
 16 Pd    0.10440   -0.11063   -0.10479
 17 Pd    0.20087    0.01272    0.16065
 18 Au    0.06862   -0.03909    0.25944
 19 Pd    0.10235   -0.03258    0.03561
 20 Pd   -0.00176    0.03495   -0.01920
 21 Pd   -0.07525   -0.00291    0.00145
 22 Pd   -0.04141    0.00985   -0.20681
 23 Pd   -0.25803   -0.00651   -0.20149
 24 Au    0.02598   -0.02323    0.01009
 25 Pd    0.07248    0.02704    0.14972
 26 Pd    0.02172    0.01310   -0.02677
 27 Pd    0.03751    0.00111   -0.02741
 28 Pd   -0.06719    0.05624   -0.13722
 29 Pd   -0.09453    0.06330   -0.17835
 30 Pd   -0.03364    0.10255    0.03250
 31 Pd   -0.13251    0.00600    0.00362
 32 Au   -0.03458   -0.11402    0.04885
 33 Au    0.10230    0.04553    0.09592
 34 Pd   -0.00246    0.00738    0.02542
 35 Au   -0.23233    0.13484   -0.04763
 36 Pd    0.01779   -0.05158    0.10692
 37 Au    0.23056    0.08373    0.18538
 38 Pd   -0.04588    0.05779   -0.13654
 39 Pd   -0.06160    0.01568    0.03584
 40 Pd    0.02494   -0.13045    0.11513
 41 Pd    0.06512   -0.09222   -0.10716
 42 Au    0.06327   -0.11772    0.28051
 43 Pd    0.03590   -0.00978    0.15017
 44 Pd    0.07148    0.01539    0.03858
 45 Pd    0.01711   -0.00576   -0.00018
 46 Pd   -0.10653    0.30571   -0.14419

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292108   -0.009497   10.085338    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.060451    2.174697   10.068235    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.608555    4.022841   10.808248    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.824997    1.784950   10.755152    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270893    3.649282   11.552298    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496262    1.464834   11.593700    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947144    3.281261   12.431646    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158400    1.125554   12.451445    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697416    2.883556   13.264332    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917382    0.741412   13.296019    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392644    2.509109   14.086140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588374    0.368681   14.114644    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067511    2.152259   14.907139    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260655    0.007610   14.907681    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786382    1.793165   15.729973    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.610119    4.016294   15.756570    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493730    1.432346   16.552868    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325874    3.683086   16.628453    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.191332    1.101407   17.480229    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985453    3.278452   17.401413    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917808    0.729864   18.180965    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689324    2.903461   18.204772    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569348    0.378093   18.925554    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.308274    2.557956   18.927035    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869404    4.416070    9.995464    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687274    6.607209   10.068760    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173323    8.430290   10.815541    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380534    6.234578   10.800114    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868755    8.062255   11.598647    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.069253    5.884480   11.559366    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527439    7.735954   12.435755    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741889    5.529029   12.442572    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.290641    7.364125   13.273846    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.465727    5.124293   13.252197    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.002936    7.000004   14.101309    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.163592    4.754124   14.107691    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665626    6.649710   14.905711    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.883720    4.395039   14.908922    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381863    6.261857   15.777609    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.183388    8.429714   15.748431    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.046878    5.852636   16.625581    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.876880    8.063675   16.548557    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.761046    5.505791   17.527431    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577935    7.689883   17.421375    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.521534    5.134978   18.183781    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290850    7.310984   18.159439    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.956298    7.043665   18.929943    ( 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 19:09:26  -137.631104  -1.72
iter:   2 19:10:47  -147.608857  -1.72  -2.02
iter:   3 19:12:09  -136.660200  -2.08  -1.75
iter:   4 19:13:30  -134.918944  -2.80  -2.13
iter:   5 19:14:52  -134.740145  -3.13  -2.52
iter:   6 19:16:06  -134.623642c -3.73  -2.57
iter:   7 19:17:15  -134.603460c -4.06  -2.88
iter:   8 19:18:22  -134.597283c -4.12  -2.98
iter:   9 19:19:30  -134.594996c -4.40  -3.08
iter:  10 19:20:54  -134.593792c -4.94  -3.22
iter:  11 19:22:27  -134.593393c -4.72  -3.31
iter:  12 19:23:59  -134.592794c -5.15  -3.41
iter:  13 19:25:32  -134.591428c -5.41  -3.43
iter:  14 19:27:07  -134.591120c -5.72  -3.62
iter:  15 19:28:39  -134.590740c -5.56  -3.74
iter:  16 19:30:11  -134.590624c -5.85  -3.92
iter:  17 19:31:34  -134.590649c -6.41  -4.06c
iter:  18 19:32:49  -134.590558c -6.34  -4.11c
iter:  19 19:34:04  -134.590757c -6.72  -4.14c
iter:  20 19:35:21  -134.590603c -6.78  -4.14c
iter:  21 19:36:35  -134.590594c -7.02  -4.44c
iter:  22 19:37:44  -134.590610c -7.36  -4.51c
iter:  23 19:38:55  -134.590630c -7.46c -4.63c

Converged after 23 iterations.

Dipole moment: (-161.299667, 0.490065, 0.108319) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -229.330521
Potential:      +27.950998
External:        +0.000000
XC:             +71.680688
Entropy (-ST):   -2.618432
Local:           -3.582579
--------------------------
Free energy:   -135.899847
Extrapolated:  -134.590630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.46260    1.47063
  0   352     -0.44970    1.41891
  0   353     -0.43878    1.37285
  0   354     -0.40366    1.21287

  1   351     -0.41025    1.24410
  1   352     -0.38620    1.12816
  1   353     -0.36910    1.04331
  1   354     -0.35113    0.95352


Fermi level: -0.36043

No gap

Forces in eV/Ang:
  0 Pd    0.03808   -0.01116    0.01256
  1 Pd    0.04479   -0.05267   -0.03135
  2 Pd   -0.04908   -0.01768   -0.01939
  3 Au    0.01287    0.03802   -0.15553
  4 Pd   -0.05029    0.08839   -0.07296
  5 Pd   -0.05043    0.04995   -0.10151
  6 Pd    0.01832    0.09759    0.12112
  7 Pd    0.01888   -0.02501    0.14200
  8 Pd    0.00640    0.07202   -0.07009
  9 Pd   -0.03643   -0.00966   -0.10347
 10 Pd   -0.02152    0.12570    0.00271
 11 Pd    0.01110   -0.00008   -0.07030
 12 Pd    0.00274    0.10607    0.06442
 13 Pd    0.04973   -0.04468    0.09252
 14 Pd    0.02648    0.05889    0.00898
 15 Au    0.05950   -0.00438    0.02174
 16 Pd    0.07887    0.03676   -0.17275
 17 Pd    0.06868   -0.01334   -0.02291
 18 Au    0.02372   -0.02858    0.13728
 19 Pd    0.08512   -0.02330   -0.00519
 20 Pd   -0.05616    0.09366   -0.03032
 21 Pd   -0.08313    0.04174   -0.06238
 22 Pd   -0.01563   -0.00741   -0.05169
 23 Pd   -0.14496    0.00315   -0.03093
 24 Au    0.04770   -0.05728   -0.00480
 25 Pd    0.04102   -0.01974    0.03157
 26 Pd    0.02257    0.01014    0.02344
 27 Pd    0.01743   -0.02814    0.02554
 28 Pd   -0.05739    0.02809   -0.05264
 29 Pd   -0.06603    0.00327   -0.04795
 30 Pd   -0.00577   -0.01586    0.19388
 31 Pd   -0.03534   -0.06156    0.08522
 32 Au    0.00002    0.02706   -0.02933
 33 Au   -0.08521   -0.02353   -0.02488
 34 Pd   -0.08119   -0.08394   -0.01117
 35 Au    0.14252   -0.07551   -0.02234
 36 Pd    0.03032   -0.07284    0.08864
 37 Au   -0.10910    0.01483    0.03455
 38 Pd   -0.03472   -0.02792   -0.07548
 39 Pd   -0.01375   -0.03535    0.00944
 40 Pd    0.08597   -0.11838   -0.04969
 41 Pd    0.03885   -0.12220   -0.14756
 42 Au    0.05751   -0.04972    0.15012
 43 Pd    0.02784   -0.03911    0.08523
 44 Pd    0.03358    0.01850    0.01851
 45 Pd   -0.02777    0.00196    0.05858
 46 Pd   -0.06665    0.15471    0.02646

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299706   -0.013063   10.105262    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063639    2.162524   10.078964    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605145    4.016916   10.801405    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.833660    1.780928   10.720734    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261475    3.659588   11.523817    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490422    1.471904   11.569331    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946001    3.290033   12.438571    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156699    1.127836   12.469615    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698656    2.882000   13.251964    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918745    0.743688   13.284223    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392003    2.515586   14.084552    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589264    0.370835   14.108278    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064677    2.153214   14.916659    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264885    0.003521   14.920127    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788397    1.795299   15.729951    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.617623    4.016406   15.761947    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507934    1.428794   16.527751    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.347014    3.684457   16.640933    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.198230    1.096929   17.520346    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000907    3.271774   17.405678    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913924    0.742211   18.174760    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676455    2.904608   18.198572    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563463    0.379121   18.900303    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.271594    2.557139   18.904751    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.875899    4.410861    9.994533    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697580    6.607173   10.087056    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176080    8.432265   10.817098    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383476    6.231818   10.799729    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.859164    8.067575   11.582160    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057129    5.889874   11.536633    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.520498    7.742898   12.457795    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.729574    5.526117   12.451118    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.290959    7.368992   13.271164    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.455409    5.121924   13.248455    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.996867    6.995079   14.101317    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.172122    4.747488   14.104957    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669845    6.646641   14.918573    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.878965    4.399153   14.917901    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375910    6.264735   15.769912    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180468    8.426006   15.752516    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.054248    5.832357   16.632907    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884536    8.045852   16.525901    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.769072    5.497254   17.576488    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584487    7.683936   17.443289    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.533005    5.138443   18.185852    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289320    7.308525   18.161873    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.942232    7.083921   18.917004    ( 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 19:40:40  -135.273097  -2.07
iter:   2 19:41:52  -140.765305  -2.25  -2.34
iter:   3 19:43:04  -134.987225  -2.62  -1.91
iter:   4 19:44:16  -134.683213  -3.33  -2.52
iter:   5 19:45:30  -134.690258c -3.78  -2.96
iter:   6 19:46:43  -134.666667c -4.32  -2.89
iter:   7 19:47:55  -134.662190c -4.56  -3.12
iter:   8 19:49:08  -134.660915c -4.58  -3.24
iter:   9 19:50:19  -134.660151c -4.99  -3.41
iter:  10 19:51:31  -134.660698c -5.10  -3.53
iter:  11 19:52:44  -134.661869c -5.34  -3.54
iter:  12 19:53:56  -134.658920c -5.24  -3.40
iter:  13 19:55:08  -134.658819c -5.86  -3.83
iter:  14 19:56:20  -134.658692c -5.92  -3.91
iter:  15 19:57:32  -134.658653c -6.16  -4.06c
iter:  16 19:58:44  -134.658682c -6.51  -4.12c
iter:  17 19:59:55  -134.658784c -6.76  -4.12c
iter:  18 20:01:08  -134.658629c -6.86  -4.10c
iter:  19 20:02:19  -134.658690c -6.90  -4.19c
iter:  20 20:03:31  -134.658679c -7.07  -4.31c
iter:  21 20:04:43  -134.658670c -7.24  -4.41c
iter:  22 20:05:55  -134.658687c -7.39  -4.50c
iter:  23 20:07:06  -134.658719c -7.39  -4.55c
iter:  24 20:08:17  -134.658639c -7.54c -4.49c

Converged after 24 iterations.

Dipole moment: (-160.555440, 0.949807, 0.101453) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -231.059987
Potential:      +29.315623
External:        +0.000000
XC:             +71.954445
Entropy (-ST):   -2.597879
Local:           -3.569779
--------------------------
Free energy:   -135.957578
Extrapolated:  -134.658639

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.47297    1.47010
  0   352     -0.46184    1.42563
  0   353     -0.44627    1.35984
  0   354     -0.41058    1.19570

  1   351     -0.41868    1.23431
  1   352     -0.39647    1.12698
  1   353     -0.37943    1.04244
  1   354     -0.35940    0.94239


Fermi level: -0.37093

No gap

Forces in eV/Ang:
  0 Pd    0.01585   -0.01649   -0.00826
  1 Pd    0.04156   -0.00564   -0.01908
  2 Pd   -0.04942    0.03395   -0.02518
  3 Au   -0.04463    0.06385   -0.07329
  4 Pd    0.01220    0.01924    0.03082
  5 Pd    0.00849    0.00329   -0.01203
  6 Pd    0.01898    0.03398    0.04372
  7 Pd   -0.00422    0.03068    0.08245
  8 Pd   -0.03718    0.07426   -0.01888
  9 Pd   -0.03150    0.01681   -0.03979
 10 Pd   -0.00692    0.10728   -0.04083
 11 Pd   -0.01582   -0.01406   -0.08448
 12 Pd    0.02503    0.05562    0.07497
 13 Pd    0.05547   -0.00252    0.08861
 14 Pd    0.04957    0.01340   -0.07212
 15 Au    0.02388   -0.00293    0.00206
 16 Pd    0.02747    0.02958   -0.07828
 17 Pd   -0.01468   -0.04138   -0.06269
 18 Au   -0.05496    0.01820    0.02870
 19 Pd    0.00346    0.00876    0.00633
 20 Pd   -0.03101    0.05778   -0.03453
 21 Pd   -0.02723    0.02737   -0.04793
 22 Pd   -0.00941    0.00473   -0.03230
 23 Pd   -0.03792    0.00430    0.03590
 24 Au    0.01603   -0.03728    0.02238
 25 Pd    0.01247   -0.02374    0.02560
 26 Pd    0.01130    0.01003    0.00307
 27 Pd   -0.02245   -0.00481    0.03939
 28 Pd    0.00741   -0.02085    0.01389
 29 Pd    0.00944   -0.03951    0.01375
 30 Pd   -0.00972   -0.04543    0.11273
 31 Pd   -0.01516   -0.01294    0.04731
 32 Au   -0.00908   -0.04627   -0.00120
 33 Au   -0.01015   -0.00036   -0.01507
 34 Pd   -0.06008   -0.04750   -0.05898
 35 Au    0.00370   -0.00343   -0.05998
 36 Pd   -0.01058   -0.09796    0.06435
 37 Au    0.01736   -0.01144    0.05354
 38 Pd    0.05740   -0.08855   -0.04044
 39 Pd    0.02432   -0.02349   -0.00858
 40 Pd    0.06576   -0.00005   -0.03453
 41 Pd    0.00186   -0.04965   -0.05541
 42 Au   -0.00032    0.04809    0.04921
 43 Pd   -0.00782   -0.01131    0.02428
 44 Pd    0.02093    0.00267    0.01735
 45 Pd   -0.00511   -0.02458    0.03976
 46 Pd   -0.01883    0.00780    0.04856

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304201   -0.016593   10.113300    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069188    2.157660   10.082572    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598628    4.019264   10.795531    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.831469    1.786172   10.699583    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260250    3.664099   11.516649    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490470    1.474067   11.559434    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947250    3.295609   12.443964    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154707    1.133807   12.484595    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694177    2.888815   13.245826    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916316    0.747216   13.276777    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391465    2.528727   14.078270    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587271    0.369903   14.096359    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066630    2.157796   14.928891    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272535    0.002665   14.934713    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795081    1.796028   15.720088    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.622757    4.015986   15.764207    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515699    1.429900   16.511051    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.352819    3.680111   16.639351    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.193417    1.098191   17.538952    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005906    3.270458   17.408776    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909849    0.752712   18.168160    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669474    2.907337   18.191287    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559892    0.380510   18.885585    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.253787    2.557198   18.899828    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.879553    4.405380    9.997170    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.702814    6.604638   10.098222    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178114    8.434202   10.817535    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381270    6.230778   10.803918    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857501    8.066360   11.577869    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054830    5.887091   11.529090    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.515974    7.740693   12.476940    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.722924    5.525104   12.458684    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.290012    7.364687   13.270553    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.451572    5.121386   13.245174    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.988722    6.989255   14.093831    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.172505    4.745980   14.096544    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669456    6.634841   14.930186    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.882106    4.398968   14.927821    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381857    6.255300   15.763709    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182868    8.422223   15.753022    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.063574    5.826619   16.633518    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887111    8.034819   16.512593    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.770884    5.501387   17.601847    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.585691    7.680834   17.454203    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.540223    5.139857   18.188439    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.288810    7.303960   18.166289    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.935252    7.099075   18.916305    ( 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 20:10:02  -134.909545  -2.49
iter:   2 20:11:14  -137.256991  -2.73  -2.57
iter:   3 20:12:21  -134.738405  -3.07  -2.06
iter:   4 20:13:24  -134.694081  -3.91  -2.88
iter:   5 20:14:28  -134.688922c -4.59  -3.16
iter:   6 20:15:32  -134.688661c -4.65  -3.25
iter:   7 20:16:48  -134.686222c -4.81  -3.33
iter:   8 20:18:04  -134.686109c -5.12  -3.48
iter:   9 20:19:20  -134.686877c -5.47  -3.63
iter:  10 20:20:36  -134.685313c -5.53  -3.52
iter:  11 20:21:53  -134.684834c -5.69  -3.77
iter:  12 20:23:05  -134.684805c -6.08  -3.96
iter:  13 20:24:19  -134.684625c -6.32  -4.04c
iter:  14 20:25:33  -134.684732c -6.51  -4.10c
iter:  15 20:26:54  -134.684681c -6.55  -4.25c
iter:  16 20:28:17  -134.684634c -6.79  -4.18c
iter:  17 20:29:38  -134.684632c -7.11  -4.41c
iter:  18 20:31:00  -134.684650c -7.37  -4.59c
iter:  19 20:32:22  -134.684633c -7.61c -4.64c

Converged after 19 iterations.

Dipole moment: (-160.133318, 1.218264, 0.099912) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -231.350570
Potential:      +29.494095
External:        +0.000000
XC:             +72.023830
Entropy (-ST):   -2.589153
Local:           -3.557412
--------------------------
Free energy:   -135.979209
Extrapolated:  -134.684633

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.47831    1.46850
  0   352     -0.46875    1.43039
  0   353     -0.45004    1.35121
  0   354     -0.41440    1.18638

  1   351     -0.42375    1.23110
  1   352     -0.40218    1.12681
  1   353     -0.38455    1.03932
  1   354     -0.36398    0.93657


Fermi level: -0.37668

No gap

Forces in eV/Ang:
  0 Pd    0.00557   -0.01185    0.01953
  1 Pd   -0.00107    0.00222   -0.00315
  2 Pd   -0.00273    0.01601   -0.01241
  3 Au    0.00701   -0.00343   -0.00517
  4 Pd    0.01221   -0.01132    0.01587
  5 Pd   -0.00046   -0.00122   -0.00009
  6 Pd    0.00635   -0.00222    0.02239
  7 Pd   -0.00368    0.00015    0.02887
  8 Pd   -0.02244    0.03318   -0.03985
  9 Pd   -0.03147    0.00855   -0.03574
 10 Pd   -0.01432    0.02492   -0.04571
 11 Pd    0.00974   -0.01456   -0.04499
 12 Pd    0.02870    0.02447    0.05757
 13 Pd    0.02410   -0.01094    0.04521
 14 Pd    0.04049   -0.02000   -0.04776
 15 Au   -0.00020    0.00645    0.01853
 16 Pd   -0.02259    0.00242   -0.02597
 17 Pd   -0.01733   -0.01916   -0.03866
 18 Au   -0.03321   -0.00038    0.00458
 19 Pd   -0.02218    0.02430    0.01246
 20 Pd   -0.01193    0.01569   -0.05139
 21 Pd   -0.00683    0.01700   -0.04381
 22 Pd   -0.01671    0.01469   -0.03536
 23 Pd   -0.00735    0.00843    0.04116
 24 Au   -0.00755    0.00283    0.00446
 25 Pd   -0.00243   -0.00391    0.01625
 26 Pd    0.00295   -0.00784    0.01530
 27 Pd   -0.00864    0.00874    0.02298
 28 Pd    0.00636    0.00726   -0.00275
 29 Pd    0.01205   -0.02289    0.00165
 30 Pd    0.01652   -0.01528    0.05030
 31 Pd   -0.00295    0.00061    0.02514
 32 Au   -0.01899    0.00469   -0.01425
 33 Au   -0.01436    0.00347   -0.01684
 34 Pd   -0.02571   -0.02059   -0.05087
 35 Au    0.02465   -0.00363   -0.02125
 36 Pd    0.00630   -0.03958    0.04502
 37 Au    0.00345   -0.00959    0.04216
 38 Pd    0.05695   -0.05114    0.01700
 39 Pd    0.01354   -0.00003    0.01090
 40 Pd    0.02284    0.01290   -0.02025
 41 Pd   -0.01169    0.01902   -0.01335
 42 Au   -0.00107    0.03395    0.02287
 43 Pd    0.00666   -0.00423   -0.00366
 44 Pd    0.01310   -0.01025    0.00425
 45 Pd    0.00336   -0.00938   -0.00652
 46 Pd   -0.01054   -0.00571    0.04231

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307897   -0.020444   10.123465    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071174    2.154335   10.085977    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595633    4.021611   10.790057    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.833535    1.786239   10.685726    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260402    3.665076   11.511549    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489686    1.475583   11.551860    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948409    3.297914   12.449468    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152814    1.136731   12.496952    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688985    2.895541   13.235216    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911018    0.750578   13.266793    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389023    2.537551   14.068098    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588200    0.367702   14.084073    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071385    2.162288   14.944225    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279683    0.000211   14.949077    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804294    1.792880   15.708538    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.625169    4.017189   15.768863    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516910    1.429449   16.497400    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.355805    3.675781   16.635262    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.187426    1.097903   17.553176    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006370    3.272916   17.412863    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906181    0.760608   18.156353    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664017    2.910975   18.180822    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554797    0.383720   18.869763    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.240088    2.558426   18.900575    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880451    4.403372    9.998746    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705997    6.603318   10.108360    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179696    8.433900   10.820247    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379535    6.231596   10.808865    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856527    8.068009   11.572966    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054114    5.883421   11.522469    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.515796    7.739039   12.494571    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.717776    5.524853   12.466397    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.286494    7.364301   13.267854    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.446918    5.121652   13.240981    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.981129    6.983596   14.082882    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.176488    4.744611   14.089589    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670922    6.623997   14.943665    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.884445    4.398148   14.940171    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392518    6.244362   15.763209    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185397    8.420534   15.755770    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071366    5.823683   16.632434    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887323    8.031590   16.502475    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.772491    5.507059   17.623094    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588280    7.678247   17.461152    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.546965    5.139175   18.190385    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289186    7.300293   18.166725    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.928739    7.110353   18.920116    ( 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 20:34:21  -134.784441  -2.57
iter:   2 20:35:43  -135.608432  -3.10  -2.77
iter:   3 20:37:05  -134.728396  -3.43  -2.26
iter:   4 20:38:28  -134.698616  -4.23  -2.95
iter:   5 20:39:50  -134.696338c -4.71  -3.27
iter:   6 20:41:10  -134.696090c -4.82  -3.34
iter:   7 20:42:31  -134.694989c -4.96  -3.46
iter:   8 20:43:52  -134.695062c -5.28  -3.64
iter:   9 20:45:13  -134.694824c -5.52  -3.76
iter:  10 20:46:34  -134.695030c -5.74  -3.84
iter:  11 20:47:55  -134.694272c -5.88  -3.70
iter:  12 20:49:17  -134.694263c -6.22  -4.07c
iter:  13 20:50:38  -134.694103c -6.50  -4.17c
iter:  14 20:51:59  -134.694173c -6.59  -4.23c
iter:  15 20:53:20  -134.694158c -6.69  -4.41c
iter:  16 20:54:41  -134.694170c -7.04  -4.50c
iter:  17 20:56:03  -134.694173c -7.30  -4.33c
iter:  18 20:57:25  -134.694195c -7.51c -4.60c

Converged after 18 iterations.

Dipole moment: (-159.638479, 1.694460, 0.100228) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -231.242718
Potential:      +29.382021
External:        +0.000000
XC:             +72.011489
Entropy (-ST):   -2.583128
Local:           -3.553423
--------------------------
Free energy:   -135.985759
Extrapolated:  -134.694195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.48155    1.46720
  0   352     -0.47313    1.43363
  0   353     -0.45203    1.34419
  0   354     -0.41624    1.17801

  1   351     -0.42708    1.22991
  1   352     -0.40578    1.12692
  1   353     -0.38757    1.03653
  1   354     -0.36715    0.93456


Fermi level: -0.38026

No gap

Forces in eV/Ang:
  0 Pd   -0.00720   -0.00145    0.02611
  1 Pd   -0.01221    0.00731    0.01532
  2 Pd    0.01965    0.00030   -0.00673
  3 Au    0.00770   -0.01307    0.01461
  4 Pd    0.00728   -0.02175    0.01502
  5 Pd    0.00836   -0.01340    0.01175
  6 Pd   -0.00331   -0.02541   -0.00866
  7 Pd    0.00025   -0.00139   -0.01048
  8 Pd   -0.00230   -0.00434   -0.00335
  9 Pd   -0.00727   -0.00639    0.01376
 10 Pd   -0.01008   -0.03152   -0.00150
 11 Pd    0.00440   -0.01305   -0.00525
 12 Pd    0.00506   -0.01483    0.00027
 13 Pd   -0.00106   -0.00480   -0.00423
 14 Pd    0.00488   -0.00995   -0.03512
 15 Au    0.00404   -0.00096   -0.01983
 16 Pd   -0.01934    0.00655    0.02634
 17 Pd   -0.03066   -0.01215   -0.01212
 18 Au   -0.02640    0.00554   -0.00765
 19 Pd   -0.03114    0.02049    0.01844
 20 Pd    0.00142   -0.01850   -0.03096
 21 Pd    0.00984    0.00266   -0.01617
 22 Pd   -0.01412    0.01502   -0.01538
 23 Pd    0.02348    0.00412    0.01258
 24 Au   -0.01322    0.01070    0.00452
 25 Pd   -0.01728    0.01255    0.01298
 26 Pd   -0.00032   -0.00919   -0.00229
 27 Pd    0.00568    0.00132   -0.00272
 28 Pd    0.02159   -0.00290   -0.00255
 29 Pd    0.00936   -0.00294    0.00512
 30 Pd    0.00860    0.00056   -0.02596
 31 Pd    0.01120    0.01230   -0.00523
 32 Au   -0.00625    0.00736    0.02125
 33 Au    0.00484   -0.00099    0.01642
 34 Pd    0.01895    0.02613   -0.00666
 35 Au    0.00330   -0.00201   -0.00259
 36 Pd    0.00625    0.02113    0.00562
 37 Au    0.00742   -0.00785    0.00688
 38 Pd    0.02658   -0.00536    0.01577
 39 Pd    0.00313    0.00158   -0.02450
 40 Pd   -0.00481    0.03398   -0.00010
 41 Pd   -0.01766    0.01793    0.01361
 42 Au   -0.01278    0.03655    0.00225
 43 Pd    0.00805   -0.00264   -0.02423
 44 Pd   -0.00345   -0.00769    0.00172
 45 Pd    0.00913    0.00585   -0.01853
 46 Pd    0.00056   -0.01720    0.01006

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    31.083    31.082   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    134.255   134.255   1.1% |
Hamiltonian:                                20.748     0.117   0.0% |
 Atomic:                                     3.158     2.021   0.0% |
  XC Correction:                             1.137     1.137   0.0% |
 Calculate atomic Hamiltonians:             11.500    11.500   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 5.911     5.911   0.0% |
LCAO initialization:                       132.441     0.504   0.0% |
 LCAO eigensolver:                           9.742     0.003   0.0% |
  Calculate projections:                     0.074     0.074   0.0% |
  DenseAtomicCorrection:                     0.068     0.068   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.948     0.948   0.0% |
  Potential matrix:                          8.568     8.568   0.1% |
  Sum over cells:                            0.068     0.068   0.0% |
 LCAO to grid:                             120.289   120.289   1.0% |
 Set positions (LCAO WFS):                   1.906     0.387   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.049     1.049   0.0% |
  ST tci:                                    0.375     0.375   0.0% |
  mktci:                                     0.093     0.093   0.0% |
PWDescriptor:                                0.724     0.724   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                               11577.956   474.268   4.0% |-|
 Davidson:                                9740.504  1895.960  15.9% |-----|
  Apply H:                                 923.679   907.869   7.6% |--|
   HMM T:                                   15.809    15.809   0.1% |
  Subspace diag:                          1634.586     0.041   0.0% |
   calc_h_matrix:                         1180.914   275.765   2.3% ||
    Apply H:                               905.148   888.792   7.4% |--|
     HMM T:                                 16.357    16.357   0.1% |
   diagonalize:                             31.916    31.916   0.3% |
   rotate_psi:                             421.715   421.715   3.5% ||
  calc. matrices:                         3543.253  1696.697  14.2% |-----|
   Apply H:                               1846.557  1814.498  15.2% |-----|
    HMM T:                                  32.059    32.059   0.3% |
  diagonalize:                             928.168   928.168   7.8% |--|
  rotate_psi:                              814.858   814.858   6.8% |--|
 Density:                                  836.857     0.009   0.0% |
  Atomic density matrices:                   2.250     2.250   0.0% |
  Mix:                                     327.019   327.019   2.7% ||
  Multipole moments:                         0.158     0.158   0.0% |
  Pseudo density:                          507.422   507.414   4.2% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              491.982     2.667   0.0% |
  Atomic:                                   83.804    57.410   0.5% |
   XC Correction:                           26.394    26.394   0.2% |
  Calculate atomic Hamiltonians:           268.298   268.298   2.2% ||
  Communicate:                               0.311     0.311   0.0% |
  Poisson:                                   1.244     1.244   0.0% |
  XC 3D grid:                              135.658   135.658   1.1% |
 Orthonormalize:                            34.345     0.003   0.0% |
  calc_s_matrix:                             5.737     5.737   0.0% |
  inverse-cholesky:                          0.434     0.434   0.0% |
  projections:                              19.243    19.243   0.2% |
  rotate_psi_s:                              8.929     8.929   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      53.694    53.694   0.4% |
-------------------------------------------------------------------
Total:                                             11950.945 100.0%

Memory usage: 1.28 GiB
Date: Wed Mar 22 20:57:48 2023
