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

User:   lacmarco@node493.cluster
Date:   Wed Mar 22 23:13:57 2023
Arch:   x86_64
Pid:    18811
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: 224.07 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 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 Au     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 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 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:17:58  -179.500364
iter:   2 23:19:24  -168.414094  -1.26  -1.20
iter:   3 23:20:51  -172.445901  -1.55  -1.26
iter:   4 23:22:18  -167.159047  -1.31  -1.25
iter:   5 23:23:44  -153.005143  -0.75  -1.30
iter:   6 23:25:11  -147.643874  -1.40  -1.59
iter:   7 23:26:39  -141.408792  -1.92  -1.75
iter:   8 23:28:06  -139.116704  -1.96  -1.82
iter:   9 23:29:36  -139.963110  -2.27  -1.94
iter:  10 23:31:04  -139.583371  -2.50  -1.97
iter:  11 23:32:33  -138.344073  -2.84  -2.00
iter:  12 23:34:03  -138.263045  -3.15  -2.15
iter:  13 23:35:34  -138.180820c -3.23  -2.20
iter:  14 23:37:03  -138.090031c -3.38  -2.29
iter:  15 23:38:33  -138.025366c -3.25  -2.41
iter:  16 23:40:03  -138.523122  -3.17  -2.51
iter:  17 23:41:32  -137.894677  -3.43  -2.34
iter:  18 23:43:02  -137.888111  -3.79  -2.80
iter:  19 23:44:32  -137.869445c -4.41  -2.90
iter:  20 23:46:02  -137.859996c -4.40  -3.01
iter:  21 23:47:33  -137.858038c -4.57  -3.21
iter:  22 23:49:03  -137.863382c -4.80  -3.29
iter:  23 23:50:32  -137.857427c -5.39  -3.21
iter:  24 23:52:00  -137.856891c -5.16  -3.38
iter:  25 23:53:28  -137.858693c -5.24  -3.52
iter:  26 23:54:57  -137.857255c -5.72  -3.59
iter:  27 23:56:26  -137.857168c -6.30  -3.81
iter:  28 23:57:53  -137.857826c -6.23  -3.89
iter:  29 23:59:22  -137.857119c -6.18  -3.82
iter:  30 00:00:51  -137.857236c -6.61  -4.00c
iter:  31 00:02:20  -137.857313c -6.99  -4.11c
iter:  32 00:03:49  -137.857009c -6.78  -4.17c
iter:  33 00:05:18  -137.857018c -6.91  -4.27c
iter:  34 00:06:46  -137.857107c -7.30  -4.46c
iter:  35 00:08:16  -137.856979c -7.56c -4.46c

Converged after 35 iterations.

Dipole moment: (-156.307143, 1.528921, -0.012788) |e|*Ang

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

Kinetic:       -233.842308
Potential:      +33.164805
External:        +0.000000
XC:             +67.294899
Entropy (-ST):   -2.544296
Local:           -3.202228
--------------------------
Free energy:   -139.129126
Extrapolated:  -137.856979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43949    1.53474
  0   355     -0.40226    1.38899
  0   356     -0.39501    1.35780
  0   357     -0.36823    1.23595

  1   354     -0.36827    1.23613
  1   355     -0.34717    1.13436
  1   356     -0.33651    1.08167
  1   357     -0.32214    1.01002


Fermi level: -0.32014

No gap

Forces in eV/Ang:
  0 Pd    0.15037    0.05082    0.42436
  1 Pd   -0.01542   -0.11068    0.45273
  2 Pd    0.26757   -0.09738    0.05447
  3 Pd   -0.06107   -0.06084   -0.03505
  4 Pd   -0.04674    0.01299   -0.20935
  5 Pd    0.18877    0.10628   -0.29060
  6 Pd   -0.31357   -0.04883    0.05843
  7 Pd   -0.04671    0.02730   -0.04561
  8 Au    0.05683   -0.03807    0.01119
  9 Pd   -0.19672   -0.07311    0.09843
 10 Pd    0.17282   -0.03065    0.10472
 11 Pd    0.11430    0.14600    0.06108
 12 Pd   -0.05028   -0.01281   -0.10068
 13 Pd    0.14562    0.15883   -0.08897
 14 Pd   -0.17786    0.14654   -0.28449
 15 Pd    0.09305    0.04525   -0.03676
 16 Pd    0.24322   -0.11877   -0.16399
 17 Pd    0.00509   -0.18003   -0.27669
 18 Pd    0.00979   -0.12398    0.07906
 19 Pd    0.04876   -0.12188    0.11896
 20 Au   -0.34891    0.06526    0.49887
 21 Au   -0.20755    0.28714    0.34017
 22 Pd    0.11867   -0.04734   -0.17461
 23 Au    0.10121   -0.11939    0.13214
 24 Au   -0.10732   -0.14194   -0.10545
 25 Au    0.19793    0.00244   -0.18213
 26 Pd   -0.19005    0.05442    0.10649
 27 Pd    0.14376   -0.02877    0.19258
 28 Au   -0.19118    0.17277   -0.49457
 29 Pd   -0.29708   -0.01732   -0.13119
 30 Pd    0.24142    0.17776   -0.02670
 31 Pd   -0.09031   -0.00261    0.07628
 32 Pd    0.02569   -0.03229   -0.00802
 33 Pd    0.29737   -0.00676   -0.06540
 34 Pd   -0.24403   -0.04551   -0.13178
 35 Pd   -0.04671   -0.05111   -0.08822
 36 Au    0.17779   -0.09704   -0.13979
 37 Pd   -0.13239   -0.15416   -0.08421
 38 Pd   -0.03870    0.06449   -0.07965
 39 Pd   -0.35290    0.14229   -0.33357
 40 Au   -0.00796   -0.13309   -0.10838
 41 Au    0.24224    0.06880    0.07752
 42 Pd    0.20457   -0.14970    0.40812
 43 Pd    0.27841   -0.03476    0.37650
 44 Pd   -0.12660    0.23713   -0.10023
 45 Pd   -0.22895    0.11498   -0.03557
 46 Au   -0.00308    0.01438    0.28070
 47 Pd   -0.00326   -0.01594   -0.08013

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295923    0.005082   10.042436    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074530    2.187577   10.045273    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.614863    4.021111   10.824833    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786813    1.826120   10.815882    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276212    3.665707   11.617838    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.504577    1.476391   11.609713    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942308    3.293085   12.464002    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173808    1.102053   12.453599    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.696196    2.927719   13.278666    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875655    0.725570   13.287390    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400575    2.562021   14.107405    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599537    0.381041   14.103041    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071044    2.197364   14.906252    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295448    0.015883   14.907422    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775135    1.846859   15.707257    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597412    4.035374   15.732031    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510022    1.453887   16.538694    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281395    3.646405   16.527424    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179458    1.086925   17.382385    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978541    3.285779   17.386376    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.860436    0.739408   18.243753    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.669759    2.960241   18.227884    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.599974    0.361707   18.995792    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.393414    2.553147   19.026466    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.860526    4.383096    9.989455    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.686238    6.596179    9.981787    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.159474    8.433581   10.830036    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397668    6.226617   10.838644    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.852140    8.078975   11.589316    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046364    5.861322   11.625654    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.588179    7.713034   12.455489    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759820    5.496352   12.465788    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283455    7.325588   13.276745    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.515436    5.129495   13.271007    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.949262    6.957825   14.083755    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173808    4.758620   14.088111    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.684223    6.586231   14.902341    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858019    4.381874   14.907898    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379423    6.235943   15.727741    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.143189    8.442368   15.702349    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.075276    5.849744   16.544255    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.895482    8.068578   16.562845    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789308    5.481643   17.415292    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591879    7.691781   17.412130    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473039    5.153885   18.183843    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.257990    7.340315   18.190309    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178171    4.765168   19.041323    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973339    6.960781   19.005240    ( 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 00:10:28  -150.728779  -1.46
iter:   2 00:11:59  -192.094222  -1.03  -1.71
iter:   3 00:13:30  -142.330559  -1.63  -1.41
iter:   4 00:14:59  -138.756105  -2.20  -2.04
iter:   5 00:16:30  -138.481417  -3.01  -2.38
iter:   6 00:18:00  -138.302938  -3.18  -2.44
iter:   7 00:19:31  -138.199876c -3.75  -2.50
iter:   8 00:21:02  -138.144580c -3.53  -2.66
iter:   9 00:22:33  -138.126645c -4.01  -2.83
iter:  10 00:24:04  -138.119797c -4.17  -2.98
iter:  11 00:25:35  -138.121089c -4.79  -3.12
iter:  12 00:27:07  -138.117210c -4.82  -3.15
iter:  13 00:28:41  -138.118778c -4.78  -3.31
iter:  14 00:30:14  -138.123239c -5.10  -3.38
iter:  15 00:31:47  -138.118107c -5.35  -3.35
iter:  16 00:33:21  -138.117060c -5.45  -3.51
iter:  17 00:34:55  -138.117271c -5.53  -3.67
iter:  18 00:36:31  -138.116214c -5.84  -3.82
iter:  19 00:38:04  -138.116171c -6.21  -3.88
iter:  20 00:39:37  -138.116400c -6.19  -4.00c
iter:  21 00:41:11  -138.115945c -6.59  -4.01c
iter:  22 00:42:44  -138.116015c -6.60  -4.09c
iter:  23 00:44:17  -138.116121c -6.75  -4.31c
iter:  24 00:45:52  -138.115944c -7.16  -4.34c
iter:  25 00:47:26  -138.116067c -7.21  -4.44c
iter:  26 00:48:59  -138.116132c -7.43c -4.52c

Converged after 26 iterations.

Dipole moment: (-152.485210, 0.835934, -0.014815) |e|*Ang

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

Kinetic:       -244.078473
Potential:      +41.932552
External:        +0.000000
XC:             +68.518220
Entropy (-ST):   -2.537721
Local:           -3.219570
--------------------------
Free energy:   -139.384992
Extrapolated:  -138.116132

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44593    1.53349
  0   355     -0.40538    1.37331
  0   356     -0.39985    1.34925
  0   357     -0.37041    1.21403

  1   354     -0.37507    1.23616
  1   355     -0.35665    1.14752
  1   356     -0.34364    1.08337
  1   357     -0.33058    1.01823


Fermi level: -0.32693

No gap

Forces in eV/Ang:
  0 Pd    0.09476    0.00258    0.19722
  1 Pd   -0.01461   -0.06776    0.25253
  2 Pd    0.05000   -0.00616    0.02655
  3 Pd   -0.02739    0.04317    0.03726
  4 Pd   -0.03805   -0.01088   -0.16131
  5 Pd    0.03730    0.05836   -0.15000
  6 Pd   -0.07909    0.02121    0.01557
  7 Pd   -0.05309    0.05615    0.09738
  8 Au    0.04893    0.00300   -0.11962
  9 Pd   -0.01630   -0.02096   -0.04147
 10 Pd    0.04703   -0.00078   -0.08896
 11 Pd    0.02265   -0.03989   -0.11165
 12 Pd   -0.03376    0.03383   -0.01114
 13 Pd    0.00195    0.01527   -0.04680
 14 Pd   -0.05628   -0.01974    0.09784
 15 Pd    0.01242   -0.04449    0.02132
 16 Pd    0.02466    0.02507    0.03809
 17 Pd    0.03729   -0.04412    0.03942
 18 Pd    0.00423   -0.01738    0.06720
 19 Pd   -0.04509   -0.05192    0.07720
 20 Au   -0.05864   -0.00870    0.17439
 21 Au    0.00478   -0.04639    0.15072
 22 Pd    0.02451    0.05580   -0.16868
 23 Au    0.01053    0.00507   -0.04572
 24 Au    0.02188   -0.05431    0.04964
 25 Au    0.13698   -0.08508    0.00827
 26 Pd   -0.09188    0.00760    0.07100
 27 Pd    0.03544   -0.02293    0.05986
 28 Au    0.01063    0.01669   -0.22330
 29 Pd   -0.07432   -0.01848   -0.12296
 30 Pd   -0.05694    0.05424   -0.01372
 31 Pd   -0.05948    0.06395   -0.11268
 32 Pd   -0.01562   -0.02022   -0.00576
 33 Pd    0.09616   -0.04750   -0.04974
 34 Pd    0.00734    0.04268   -0.07010
 35 Pd   -0.02950   -0.02221   -0.06286
 36 Au   -0.02756    0.01450    0.00250
 37 Pd   -0.03934    0.00770   -0.00296
 38 Pd    0.03125    0.02674   -0.03875
 39 Pd    0.00817    0.03200    0.02225
 40 Au    0.03075    0.01122    0.03578
 41 Au   -0.04689   -0.00016   -0.03599
 42 Pd    0.01946    0.03569    0.13957
 43 Pd    0.09947   -0.01511    0.16208
 44 Pd    0.07616    0.01187   -0.04935
 45 Pd    0.00199   -0.01411   -0.05601
 46 Au   -0.07455    0.02749    0.02892
 47 Pd   -0.06078    0.00862   -0.14410

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310754    0.006342   10.075345    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072386    2.176914   10.085749    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.626143    4.018540   10.829215    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782204    1.830502   10.819985    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270506    3.664560   11.593447    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.512792    1.485776   11.585273    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926479    3.294890   12.467058    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166188    1.109706   12.465168    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.703472    2.927403   13.263633    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.869969    0.721559   13.283914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.409737    2.561359   14.097994    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604520    0.378638   14.089940    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065821    2.201438   14.902985    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298369    0.020742   14.899828    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.764701    1.847033   15.714501    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600701    4.030537   15.734071    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517625    1.454901   16.540536    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286240    3.637482   16.527368    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180175    1.082436   17.392397    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973692    3.276929   17.398393    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.846564    0.739497   18.275122    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.666559    2.959600   18.253325    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.605273    0.367946   18.971100    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.396613    2.551603   19.023067    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861343    4.373573    9.993844    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.707319    6.585385    9.979498    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.144282    8.435548   10.841035    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.404821    6.223168   10.849803    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.849986    8.084272   11.551795    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.031446    5.858650   11.607584    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.585356    7.723206   12.453251    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750585    5.504450   12.452833    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281936    7.322419   13.275864    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.533143    5.123320   13.263471    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.945720    6.962426   14.072408    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169194    4.754853   14.078486    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.683975    6.586298   14.900094    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.850578    4.380025   14.905976    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382693    6.240533   15.721343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.137755    8.449056   15.699063    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.079047    5.848731   16.546824    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.893954    8.069820   16.559683    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.795541    5.483443   17.440561    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.609658    7.689218   17.439686    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.480418    5.159749   18.175717    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.254043    7.340627   18.182522    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.168618    4.768934   19.050158    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.965537    6.961587   18.985413    ( 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 00:51:16  -141.314484  -2.00
iter:   2 00:52:49  -158.717110  -1.58  -2.02
iter:   3 00:54:21  -139.725595  -2.12  -1.65
iter:   4 00:55:54  -138.306217  -2.70  -2.25
iter:   5 00:57:28  -138.223256  -3.46  -2.74
iter:   6 00:59:01  -138.210476c -3.74  -2.87
iter:   7 01:00:33  -138.196376c -4.54  -2.95
iter:   8 01:02:05  -138.194936c -4.29  -3.09
iter:   9 01:03:38  -138.189254c -4.54  -3.14
iter:  10 01:05:11  -138.187667c -5.16  -3.27
iter:  11 01:06:43  -138.185449c -5.47  -3.36
iter:  12 01:08:15  -138.185154c -5.04  -3.50
iter:  13 01:09:48  -138.185365c -5.55  -3.64
iter:  14 01:11:23  -138.185091c -5.97  -3.72
iter:  15 01:12:58  -138.184808c -5.96  -3.87
iter:  16 01:14:33  -138.185118c -5.82  -3.87
iter:  17 01:16:08  -138.184484c -6.54  -4.01c
iter:  18 01:17:42  -138.184576c -6.79  -4.15c
iter:  19 01:19:16  -138.184578c -6.81  -4.26c
iter:  20 01:20:50  -138.184491c -6.90  -4.32c
iter:  21 01:22:23  -138.184462c -7.07  -4.50c
iter:  22 01:23:57  -138.184511c -7.61c -4.64c

Converged after 22 iterations.

Dipole moment: (-152.085904, 0.609075, -0.017561) |e|*Ang

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

Kinetic:       -244.696963
Potential:      +42.360788
External:        +0.000000
XC:             +68.635517
Entropy (-ST):   -2.527544
Local:           -3.220081
--------------------------
Free energy:   -139.448283
Extrapolated:  -138.184511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45254    1.53406
  0   355     -0.41211    1.37452
  0   356     -0.40420    1.34004
  0   357     -0.37251    1.19321

  1   354     -0.38001    1.22903
  1   355     -0.36519    1.15774
  1   356     -0.35026    1.08423
  1   357     -0.33800    1.02309


Fermi level: -0.33338

No gap

Forces in eV/Ang:
  0 Pd    0.02831   -0.02631    0.01740
  1 Pd   -0.00280   -0.02527    0.05158
  2 Pd   -0.02148    0.02020   -0.05212
  3 Pd    0.00128    0.01843    0.01142
  4 Pd   -0.00634   -0.00242   -0.11462
  5 Pd   -0.03523    0.00677   -0.09034
  6 Pd    0.04434    0.05960    0.06234
  7 Pd   -0.03043    0.01696    0.15577
  8 Au   -0.02769    0.01463    0.03781
  9 Pd    0.05468    0.02800   -0.01979
 10 Pd   -0.05617    0.00771   -0.04682
 11 Pd   -0.03666    0.00142   -0.07357
 12 Pd    0.01807    0.01651    0.05435
 13 Pd   -0.04927   -0.03362    0.04483
 14 Pd    0.02564   -0.01028    0.06340
 15 Pd   -0.04108   -0.03815   -0.00075
 16 Pd   -0.03794   -0.00026   -0.04971
 17 Pd    0.03272    0.03057    0.02839
 18 Pd    0.00524   -0.00467    0.02905
 19 Pd   -0.01133    0.00641    0.06082
 20 Au    0.01242   -0.00050    0.08750
 21 Au   -0.00235   -0.01846    0.05442
 22 Pd   -0.01138    0.01860   -0.06627
 23 Au    0.00428    0.02977   -0.01407
 24 Au    0.03423   -0.01824    0.02953
 25 Au    0.09756   -0.06980   -0.00006
 26 Pd    0.02418   -0.02774    0.04039
 27 Pd   -0.01369   -0.01211   -0.02967
 28 Au    0.01765   -0.01485   -0.12835
 29 Pd    0.03197    0.00462   -0.07365
 30 Pd   -0.09772   -0.03848    0.03368
 31 Pd   -0.01836    0.04226   -0.02929
 32 Pd   -0.01669    0.01093    0.02723
 33 Pd   -0.07245   -0.00430    0.02669
 34 Pd    0.03379    0.01941   -0.05880
 35 Pd    0.01569    0.02804    0.00363
 36 Au   -0.01665   -0.02905    0.03762
 37 Pd    0.04060    0.03202    0.01032
 38 Pd    0.01198   -0.01208   -0.03541
 39 Pd    0.06487    0.00825    0.06633
 40 Au    0.01290   -0.02820   -0.04271
 41 Au   -0.01462    0.01360   -0.09826
 42 Pd    0.00989    0.01727    0.02502
 43 Pd   -0.03015    0.00267    0.01560
 44 Pd    0.04503   -0.05916   -0.02083
 45 Pd    0.06098   -0.02264   -0.01002
 46 Au   -0.03909    0.02281   -0.00005
 47 Pd   -0.04125    0.01861   -0.03952

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320029    0.003688   10.090743    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071269    2.169578   10.108055    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.628867    4.019616   10.824099    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780521    1.833659   10.822363    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267631    3.664024   11.569581    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.512152    1.490278   11.563882    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925053    3.302817   12.476625    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159599    1.114369   12.488558    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.702417    2.928905   13.264372    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.873822    0.723454   13.281162    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406482    2.561916   14.090040    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602121    0.379390   14.077037    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066260    2.204668   14.908316    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293990    0.019091   14.902767    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763538    1.846993   15.722463    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597053    4.024526   15.734244    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516922    1.454137   16.533128    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291973    3.637382   16.528700    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181153    1.079465   17.399770    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971229    3.274178   17.410858    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.841205    0.740017   18.299922    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.663546    2.959461   18.270713    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.606324    0.371776   18.953795    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.398966    2.554040   19.021378    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.865150    4.367219    9.998076    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.727895    6.573136    9.977265    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.141455    8.432939   10.850418    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.406316    6.220339   10.850772    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.850040    8.085330   11.519897    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.028799    5.858339   11.591588    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.573788    7.722607   12.456801    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744743    5.512307   12.445918    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279529    7.322666   13.279117    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.531278    5.120922   13.264247    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.947039    6.965907   14.060290    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169525    4.757013   14.075436    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.683246    6.581667   14.903185    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852632    4.382373   14.906054    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384873    6.240821   15.714168    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.141675    8.453287   15.703959    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.081757    5.843591   16.541022    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.893678    8.072554   16.546538    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.800391    5.484941   17.454623    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.613206    7.688533   17.452897    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487364    5.155706   18.169783    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.258947    7.338733   18.178661    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.160712    4.773136   19.055106    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.957848    6.964126   18.973833    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:26:14  -138.457488  -2.50
iter:   2 01:27:48  -139.769826  -2.74  -2.54
iter:   3 01:29:22  -138.377515  -3.06  -2.18
iter:   4 01:30:56  -138.224936  -3.88  -2.69
iter:   5 01:32:29  -138.223428c -4.34  -3.20
iter:   6 01:34:03  -138.219044c -4.69  -3.22
iter:   7 01:35:38  -138.217406c -4.85  -3.37
iter:   8 01:37:13  -138.217120c -5.25  -3.50
iter:   9 01:38:47  -138.216335c -5.30  -3.60
iter:  10 01:40:21  -138.217187c -5.58  -3.62
iter:  11 01:41:55  -138.216339c -5.92  -3.80
iter:  12 01:43:29  -138.216339c -6.11  -3.93
iter:  13 01:45:03  -138.216390c -6.32  -3.95
iter:  14 01:46:37  -138.216440c -6.41  -4.09c
iter:  15 01:48:10  -138.216266c -6.64  -4.28c
iter:  16 01:49:44  -138.216497c -6.79  -4.28c
iter:  17 01:51:17  -138.216291c -7.14  -4.42c
iter:  18 01:52:52  -138.216293c -7.38  -4.54c
iter:  19 01:54:26  -138.216303c -7.41c -4.58c

Converged after 19 iterations.

Dipole moment: (-151.963675, 0.911248, -0.018172) |e|*Ang

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

Kinetic:       -245.643705
Potential:      +43.096486
External:        +0.000000
XC:             +68.789928
Entropy (-ST):   -2.520005
Local:           -3.199010
--------------------------
Free energy:   -139.476306
Extrapolated:  -138.216303

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45818    1.53437
  0   355     -0.41727    1.37281
  0   356     -0.40840    1.33403
  0   357     -0.37718    1.18896

  1   354     -0.38356    1.21953
  1   355     -0.37150    1.16143
  1   356     -0.35500    1.08016
  1   357     -0.34177    1.01417


Fermi level: -0.33893

No gap

Forces in eV/Ang:
  0 Pd    0.00626   -0.02246   -0.00353
  1 Pd    0.00888   -0.01573    0.00682
  2 Pd   -0.03405   -0.00608   -0.03084
  3 Pd    0.00876    0.00978    0.00280
  4 Pd    0.00772    0.01043   -0.03089
  5 Pd   -0.03558   -0.00746   -0.04330
  6 Pd    0.03416    0.03677    0.03681
  7 Pd   -0.00904   -0.00890    0.07336
  8 Au   -0.02762    0.02517    0.00907
  9 Pd    0.03436    0.02420   -0.00097
 10 Pd   -0.04128    0.03062   -0.01812
 11 Pd   -0.03360   -0.00126   -0.06745
 12 Pd    0.01694    0.00523    0.06978
 13 Pd   -0.03528   -0.03248    0.07610
 14 Pd    0.01644   -0.00090    0.06262
 15 Pd   -0.01618   -0.02287    0.03091
 16 Pd   -0.01585    0.01876   -0.03703
 17 Pd   -0.00334    0.01307    0.00360
 18 Pd   -0.00554    0.00249    0.01460
 19 Pd    0.00588    0.01880    0.04875
 20 Au    0.02923    0.01439    0.03074
 21 Au    0.00028   -0.00214    0.00850
 22 Pd   -0.02052   -0.00221   -0.01464
 23 Au   -0.00516    0.00486   -0.01656
 24 Au    0.02083   -0.00572    0.00909
 25 Au    0.04540   -0.03236   -0.02269
 26 Pd    0.02983   -0.01625    0.03587
 27 Pd   -0.00113   -0.00365   -0.01258
 28 Au    0.03004   -0.02407   -0.07709
 29 Pd    0.03337   -0.00005   -0.03278
 30 Pd   -0.04948   -0.03296    0.01561
 31 Pd    0.00774    0.01324   -0.00863
 32 Pd   -0.01478    0.01840    0.00999
 33 Pd   -0.06380   -0.00321   -0.00805
 34 Pd    0.01707    0.01492   -0.05440
 35 Pd   -0.00385    0.01294   -0.03082
 36 Au   -0.01595   -0.01278    0.04637
 37 Pd    0.03240    0.02491    0.03660
 38 Pd    0.00276   -0.01602    0.00726
 39 Pd    0.04651    0.00063    0.04617
 40 Au    0.02552   -0.00523   -0.03281
 41 Au   -0.02669   -0.01413   -0.05275
 42 Pd   -0.01053    0.01806   -0.01068
 43 Pd   -0.03350   -0.00706   -0.03097
 44 Pd    0.01330   -0.04010   -0.02029
 45 Pd    0.03257   -0.01882   -0.01018
 46 Au    0.00314    0.02128   -0.00688
 47 Pd   -0.00857    0.01530   -0.01816

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328085   -0.000827   10.104106    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072000    2.161489   10.127337    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.627241    4.017870   10.817787    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780314    1.837044   10.824292    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266684    3.665589   11.549727    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.508036    1.492873   11.542189    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926054    3.312398   12.487631    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153920    1.115994   12.512153    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.698692    2.933750   13.263535    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.879290    0.727376   13.279903    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400486    2.567393   14.082730    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596720    0.379790   14.058052    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068242    2.207462   14.921743    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287366    0.014385   14.915747    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763173    1.847663   15.736469    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593942    4.017569   15.740108    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516564    1.456808   16.523182    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294343    3.637053   16.528278    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180682    1.077329   17.407366    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970785    3.274284   17.427083    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.840078    0.743201   18.323000    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.660770    2.960500   18.285108    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.604617    0.373642   18.939373    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.400027    2.554840   19.017862    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869853    4.361342   10.001473    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.748535    6.560877    9.970900    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.141975    8.429723   10.862939    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.408781    6.217861   10.851987    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.854059    8.083280   11.484729    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.029485    5.857622   11.575811    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.561477    7.719288   12.460340    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741839    5.519016   12.439885    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.275839    7.325331   13.281884    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.523971    5.118289   13.261284    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.948595    6.970470   14.043215    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167818    4.759147   14.066449    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.681026    6.577164   14.911527    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857132    4.386539   14.911915    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386549    6.239227   15.711293    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.148555    8.456953   15.711635    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.088027    5.839877   16.532861    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.889784    8.071572   16.532095    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.802508    5.488266   17.464688    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.613250    7.686331   17.459219    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.492936    5.149385   18.161898    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.264609    7.335331   18.173776    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.156662    4.779290   19.058832    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.952071    6.967877   18.962245    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:56:41  -138.456649  -2.42
iter:   2 01:58:14  -138.359435  -2.94  -2.56
iter:   3 01:59:47  -138.244178c -3.67  -2.75
iter:   4 02:01:19  -138.253507c -4.16  -3.13
iter:   5 02:02:52  -138.239837c -4.46  -2.99
iter:   6 02:04:24  -138.235062c -4.65  -3.21
iter:   7 02:05:57  -138.234020c -4.86  -3.37
iter:   8 02:07:30  -138.233702c -5.13  -3.49
iter:   9 02:09:03  -138.233723c -5.28  -3.63
iter:  10 02:10:36  -138.233283c -5.56  -3.79
iter:  11 02:12:08  -138.235325c -5.74  -3.76
iter:  12 02:13:41  -138.233450c -6.03  -3.67
iter:  13 02:15:13  -138.233363c -6.27  -3.96
iter:  14 02:16:46  -138.233323c -6.29  -4.09c
iter:  15 02:18:19  -138.233218c -6.42  -4.27c
iter:  16 02:19:51  -138.233148c -6.85  -4.44c
iter:  17 02:21:24  -138.233499c -6.96  -4.44c
iter:  18 02:22:54  -138.233143c -7.21  -4.27c
iter:  19 02:24:28  -138.233179c -7.33  -4.52c
iter:  20 02:26:01  -138.233216c -7.54c -4.66c

Converged after 20 iterations.

Dipole moment: (-151.742772, 1.393754, -0.017833) |e|*Ang

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

Kinetic:       -246.451027
Potential:      +43.725821
External:        +0.000000
XC:             +68.941926
Entropy (-ST):   -2.513583
Local:           -3.193144
--------------------------
Free energy:   -139.490007
Extrapolated:  -138.233216

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46366    1.53484
  0   355     -0.42201    1.37019
  0   356     -0.41261    1.32895
  0   357     -0.38223    1.18749

  1   354     -0.38782    1.21431
  1   355     -0.37708    1.16253
  1   356     -0.35960    1.07644
  1   357     -0.34457    1.00145


Fermi level: -0.34428

No gap

Forces in eV/Ang:
  0 Pd   -0.00373   -0.01329   -0.00844
  1 Pd    0.02182   -0.00793   -0.01292
  2 Pd   -0.01693   -0.01989   -0.01825
  3 Pd    0.00666   -0.01558   -0.00309
  4 Pd    0.00610   -0.00470    0.03841
  5 Pd   -0.00888   -0.01349    0.01782
  6 Pd    0.01153   -0.00666    0.01380
  7 Pd   -0.00156   -0.01023    0.01040
  8 Au   -0.02026    0.01096    0.02818
  9 Pd    0.00707    0.02077    0.02620
 10 Pd   -0.01518    0.00871    0.00284
 11 Pd   -0.01340    0.00704   -0.01935
 12 Pd    0.00320    0.00183    0.03888
 13 Pd   -0.01016   -0.00802    0.03444
 14 Pd    0.01960    0.01155    0.01361
 15 Pd   -0.00663    0.00432    0.00996
 16 Pd   -0.02581   -0.00241   -0.00748
 17 Pd   -0.00152    0.01695   -0.01131
 18 Pd   -0.00010    0.00341    0.00963
 19 Pd    0.00282    0.03141    0.02719
 20 Au    0.01360    0.01410   -0.02340
 21 Au    0.01339    0.01541   -0.01366
 22 Pd   -0.01106   -0.01482    0.00003
 23 Au   -0.01186   -0.00710   -0.01392
 24 Au   -0.00180    0.00568   -0.01402
 25 Au   -0.00684    0.00082   -0.03693
 26 Pd    0.03003    0.00015    0.01653
 27 Pd    0.00969    0.00210   -0.00076
 28 Au    0.02371   -0.02131   -0.02562
 29 Pd    0.03155    0.00347    0.00331
 30 Pd    0.00289   -0.01420    0.01638
 31 Pd    0.01823    0.00042    0.01840
 32 Pd   -0.01499    0.00925    0.02513
 33 Pd   -0.03758    0.01923    0.00350
 34 Pd   -0.00138   -0.00117   -0.03562
 35 Pd   -0.01123    0.01213   -0.01060
 36 Au   -0.00153   -0.00393    0.00236
 37 Pd    0.01252   -0.00006    0.02711
 38 Pd    0.00762   -0.02520    0.00137
 39 Pd    0.00471   -0.00912    0.00212
 40 Au   -0.01032   -0.00699   -0.02944
 41 Au   -0.00100    0.01289   -0.01051
 42 Pd   -0.01070    0.00046   -0.02024
 43 Pd   -0.03129   -0.00517   -0.04133
 44 Pd   -0.01147   -0.01205    0.00396
 45 Pd    0.00159   -0.00344   -0.01083
 46 Au    0.02380    0.00490   -0.02064
 47 Pd    0.02091    0.00375    0.00505

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328898   -0.002950   10.105162    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074525    2.159420   10.128820    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.625103    4.015482   10.814892    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780994    1.835871   10.824327    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267153    3.665185   11.551086    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.506486    1.491789   11.541130    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927499    3.312997   12.490669    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152857    1.115227   12.516817    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.696005    2.935623   13.266380    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880915    0.730241   13.282516    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397979    2.569048   14.081756    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594489    0.380453   14.053079    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068802    2.208151   14.927881    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285249    0.012813   14.921182    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765341    1.848901   15.740242    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592710    4.016995   15.741998    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513441    1.456969   16.521237    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294650    3.638976   16.527267    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180641    1.077459   17.409597    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970859    3.277786   17.432410    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.841503    0.745117   18.323559    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.662078    2.962052   18.285683    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.603152    0.372416   18.937077    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.398798    2.554276   19.015628    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.870401    4.361155   10.000551    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.750746    6.559095    9.966063    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.145323    8.429293   10.866554    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.410179    6.217722   10.852060    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.857392    8.080550   11.476919    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.033150    5.857899   11.573838    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559829    7.717271   12.462679    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743384    5.520158   12.440819    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.273599    7.326673   13.285132    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.518812    5.120021   13.261291    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.948843    6.971070   14.036863    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166314    4.760808   14.064060    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.680385    6.576204   14.912929    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859126    4.387194   14.915736    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387760    6.236192   15.710930    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.150247    8.456395   15.713163    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.087706    5.838667   16.528605    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.888927    8.072937   16.528812    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.801531    5.488927   17.463868    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.609792    7.685464   17.455621    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.492692    5.147050   18.161274    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.265721    7.334389   18.171792    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.158566    4.780701   19.056873    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.953486    6.968822   18.960960    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:28:16  -138.351609  -3.38
iter:   2 02:29:49  -139.977167  -2.91  -2.70
iter:   3 02:31:23  -138.246648  -3.32  -2.15
iter:   4 02:32:56  -138.238613  -4.34  -3.25
iter:   5 02:34:29  -138.237202c -5.35  -3.38
iter:   6 02:36:02  -138.236604c -5.48  -3.60
iter:   7 02:37:34  -138.236569c -5.67  -3.69
iter:   8 02:39:07  -138.236751c -5.90  -3.89
iter:   9 02:40:40  -138.236501c -6.46  -4.05c
iter:  10 02:42:11  -138.237115c -6.39  -4.11c
iter:  11 02:43:44  -138.236586c -6.55  -4.03c
iter:  12 02:45:16  -138.236544c -7.02  -4.33c
iter:  13 02:46:51  -138.236540c -7.15  -4.38c
iter:  14 02:48:28  -138.236407c -7.21  -4.45c
iter:  15 02:50:04  -138.236364c -7.31  -4.71c
iter:  16 02:51:39  -138.236473c -7.85c -4.80c

Converged after 16 iterations.

Dipole moment: (-151.643953, 1.620586, -0.016311) |e|*Ang

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

Kinetic:       -246.602059
Potential:      +43.844545
External:        +0.000000
XC:             +68.966499
Entropy (-ST):   -2.513291
Local:           -3.188812
--------------------------
Free energy:   -139.493118
Extrapolated:  -138.236473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46475    1.53521
  0   355     -0.42254    1.36826
  0   356     -0.41367    1.32929
  0   357     -0.38386    1.19062

  1   354     -0.38914    1.21593
  1   355     -0.37762    1.16039
  1   356     -0.36021    1.07461
  1   357     -0.34505    0.99896


Fermi level: -0.34526

No gap

Forces in eV/Ang:
  0 Pd    0.00180   -0.00649    0.00431
  1 Pd    0.01006   -0.00663   -0.00172
  2 Pd    0.00011   -0.01105   -0.00271
  3 Pd    0.00747   -0.01393    0.00393
  4 Pd    0.00116   -0.00588    0.03567
  5 Pd    0.00182   -0.00874    0.02342
  6 Pd   -0.00409   -0.01018    0.00373
  7 Pd    0.00377   -0.00468   -0.00622
  8 Au   -0.00307    0.00505    0.00599
  9 Pd   -0.00457    0.00185    0.01534
 10 Pd   -0.00062   -0.00014    0.01103
 11 Pd   -0.00128   -0.00021   -0.00653
 12 Pd   -0.00443    0.00213    0.01306
 13 Pd    0.00021    0.00698    0.00793
 14 Pd    0.00020    0.01111    0.00589
 15 Pd    0.00547    0.00899    0.00231
 16 Pd   -0.00500    0.00335   -0.00178
 17 Pd   -0.00891   -0.00364   -0.01060
 18 Pd    0.00025    0.00147    0.00596
 19 Pd    0.00952    0.01071    0.01736
 20 Au    0.00393    0.00890   -0.02600
 21 Au    0.00148    0.00871   -0.00438
 22 Pd   -0.00823   -0.00806    0.00386
 23 Au   -0.00434   -0.00364   -0.00977
 24 Au   -0.00509    0.00203   -0.00777
 25 Au   -0.00287    0.00135   -0.02418
 26 Pd    0.01057    0.00232    0.01499
 27 Pd    0.00681   -0.00177    0.00697
 28 Au    0.01608   -0.00742   -0.00997
 29 Pd    0.00950   -0.00017    0.00675
 30 Pd    0.01235    0.00002   -0.00361
 31 Pd    0.01196   -0.00741   -0.00124
 32 Pd   -0.00440    0.00533    0.00623
 33 Pd   -0.00876    0.00617   -0.00638
 34 Pd   -0.00248    0.00224   -0.01648
 35 Pd   -0.00429   -0.00250   -0.01283
 36 Au   -0.00361    0.00815   -0.00489
 37 Pd   -0.00897   -0.00487    0.00737
 38 Pd   -0.00814   -0.01120    0.00186
 39 Pd   -0.00658   -0.00203   -0.00734
 40 Au    0.00005    0.01516   -0.01495
 41 Au   -0.00932   -0.00169   -0.00839
 42 Pd   -0.00805   -0.00001   -0.01122
 43 Pd   -0.00682   -0.00757   -0.02561
 44 Pd   -0.00733    0.00811    0.00978
 45 Pd   -0.00554    0.00358   -0.00909
 46 Au    0.01275    0.00123   -0.01253
 47 Pd    0.01368    0.00352   -0.00574

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.739    32.739   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    158.132   158.132   1.2% |
Hamiltonian:                                22.301     0.108   0.0% |
 Atomic:                                     4.463     3.037   0.0% |
  XC Correction:                             1.426     1.426   0.0% |
 Calculate atomic Hamiltonians:             12.064    12.064   0.1% |
 Communicate:                                0.098     0.098   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 5.500     5.500   0.0% |
LCAO initialization:                       136.138     0.402   0.0% |
 LCAO eigensolver:                           8.042     0.002   0.0% |
  Calculate projections:                     0.069     0.069   0.0% |
  DenseAtomicCorrection:                     0.069     0.069   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.470     0.470   0.0% |
  Potential matrix:                          7.389     7.389   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                             125.870   125.870   1.0% |
 Set positions (LCAO WFS):                   1.823     0.423   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.933     0.933   0.0% |
  ST tci:                                    0.371     0.371   0.0% |
  mktci:                                     0.092     0.092   0.0% |
PWDescriptor:                                0.834     0.834   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               12680.042   380.178   2.9% ||
 Davidson:                               10936.788  2262.414  17.3% |------|
  Apply H:                                 923.177   907.496   6.9% |--|
   HMM T:                                   15.681    15.681   0.1% |
  Subspace diag:                          1810.314     0.038   0.0% |
   calc_h_matrix:                         1260.548   322.566   2.5% ||
    Apply H:                               937.983   921.208   7.0% |--|
     HMM T:                                 16.775    16.775   0.1% |
   diagonalize:                             32.423    32.423   0.2% |
   rotate_psi:                             517.305   517.305   4.0% |-|
  calc. matrices:                         3925.809  2076.139  15.9% |-----|
   Apply H:                               1849.670  1817.961  13.9% |-----|
    HMM T:                                  31.709    31.709   0.2% |
  diagonalize:                             937.555   937.555   7.2% |--|
  rotate_psi:                             1077.518  1077.518   8.2% |--|
 Density:                                  815.101     0.008   0.0% |
  Atomic density matrices:                   1.865     1.865   0.0% |
  Mix:                                     300.679   300.679   2.3% ||
  Multipole moments:                         0.156     0.156   0.0% |
  Pseudo density:                          512.394   512.387   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              505.465     2.412   0.0% |
  Atomic:                                  104.925    74.047   0.6% |
   XC Correction:                           30.878    30.878   0.2% |
  Calculate atomic Hamiltonians:           271.292   271.292   2.1% ||
  Communicate:                               2.209     2.209   0.0% |
  Poisson:                                   1.380     1.380   0.0% |
  XC 3D grid:                              123.246   123.246   0.9% |
 Orthonormalize:                            42.512     0.003   0.0% |
  calc_s_matrix:                             7.034     7.034   0.1% |
  inverse-cholesky:                          0.781     0.781   0.0% |
  projections:                              23.204    23.204   0.2% |
  rotate_psi_s:                             11.490    11.490   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      59.094    59.094   0.5% |
-------------------------------------------------------------------
Total:                                             13089.323 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 02:52:06 2023
