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

User:   lacmarco@node025.cluster
Date:   Wed Mar 22 18:09:47 2023
Arch:   x86_64
Pid:    63887
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: -10243855.690308

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 223.91 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 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 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 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 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 18:12:18  -174.066093
iter:   2 18:13:08  -162.425588  -1.32  -1.20
iter:   3 18:13:58  -169.283244  -1.44  -1.27
iter:   4 18:14:48  -163.597978  -1.16  -1.25
iter:   5 18:15:38  -150.926304  -0.65  -1.32
iter:   6 18:16:28  -141.433585  -1.75  -1.69
iter:   7 18:17:18  -136.674547  -1.91  -1.78
iter:   8 18:18:09  -135.596000  -2.25  -1.83
iter:   9 18:18:59  -135.950277  -2.22  -1.93
iter:  10 18:19:49  -134.622389  -2.56  -2.00
iter:  11 18:20:38  -134.423066  -3.14  -2.13
iter:  12 18:21:28  -134.260793  -3.02  -2.19
iter:  13 18:22:19  -134.186162c -2.95  -2.27
iter:  14 18:23:28  -134.136862c -3.27  -2.32
iter:  15 18:24:40  -134.434050c -3.40  -2.41
iter:  16 18:25:51  -134.076962  -3.45  -2.33
iter:  17 18:27:02  -134.034171  -3.73  -2.54
iter:  18 18:27:59  -134.032141c -4.04  -2.71
iter:  19 18:28:50  -134.026582c -4.35  -2.81
iter:  20 18:29:40  -134.024429c -4.19  -2.89
iter:  21 18:30:31  -134.026542c -4.35  -3.01
iter:  22 18:31:21  -134.027608c -4.72  -3.09
iter:  23 18:32:12  -134.015502c -4.87  -3.06
iter:  24 18:33:02  -134.014973c -5.17  -3.44
iter:  25 18:33:52  -134.015301c -5.40  -3.59
iter:  26 18:34:43  -134.014416c -6.00  -3.65
iter:  27 18:35:33  -134.014586c -6.15  -3.79
iter:  28 18:36:23  -134.014090c -5.85  -3.84
iter:  29 18:37:13  -134.014309c -6.74  -3.96
iter:  30 18:38:03  -134.014069c -6.69  -3.99
iter:  31 18:38:53  -134.014046c -6.60  -4.09c
iter:  32 18:39:43  -134.014164c -6.69  -4.25c
iter:  33 18:40:33  -134.014268c -7.27  -4.33c
iter:  34 18:41:23  -134.014148c -7.24  -4.31c
iter:  35 18:42:13  -134.014294c -7.06  -4.44c
iter:  36 18:43:04  -134.014258c -7.66c -4.76c

Converged after 36 iterations.

Dipole moment: (-156.115282, 1.031402, -0.000924) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -222.151411
Potential:      +25.117908
External:        +0.000000
XC:             +67.690949
Entropy (-ST):   -2.576357
Local:           -3.383527
--------------------------
Free energy:   -135.302436
Extrapolated:  -134.014258

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48681    1.45749
  0   350     -0.46646    1.37343
  0   351     -0.44861    1.29421
  0   352     -0.43337    1.22314

  1   349     -0.42604    1.18804
  1   350     -0.41558    1.13715
  1   351     -0.39540    1.03710
  1   352     -0.38054    0.96280


Fermi level: -0.38798

No gap

Forces in eV/Ang:
  0 Pd    0.05377   -0.04459    0.27525
  1 Au    0.00929   -0.01683   -0.03255
  2 Pd   -0.00661    0.05672   -0.01386
  3 Pd    0.09244   -0.06644    0.02912
  4 Pd   -0.12980    0.10190   -0.17103
  5 Pd   -0.03847    0.10466   -0.40319
  6 Pd   -0.14415    0.14396    0.04714
  7 Pd   -0.02378    0.31778   -0.14538
  8 Au   -0.02446   -0.12727   -0.20515
  9 Pd    0.13186    0.00910   -0.13448
 10 Pd    0.20384    0.04902   -0.08418
 11 Pd   -0.17570   -0.05911    0.16179
 12 Pd   -0.03667    0.25612   -0.25290
 13 Au   -0.31021    0.26058    0.23286
 14 Pd    0.02378   -0.13445   -0.04748
 15 Au    0.07440    0.16112    0.19834
 16 Pd    0.04044   -0.10563   -0.09298
 17 Pd    0.22394    0.18670    0.14962
 18 Pd    0.04055    0.02193    0.38858
 19 Au   -0.05254    0.08034    0.49361
 20 Pd   -0.06233   -0.08634    0.03791
 21 Pd   -0.13161    0.11829    0.02642
 22 Au   -0.13123   -0.15987    0.07312
 23 Au   -0.02300    0.04089   -0.10413
 24 Pd    0.11891    0.06023    0.40832
 25 Pd    0.00044   -0.14655    0.35154
 26 Pd    0.11847   -0.05799    0.00581
 27 Pd    0.00174   -0.09667   -0.09699
 28 Pd   -0.17763    0.03346   -0.30072
 29 Pd    0.09643   -0.02896   -0.28822
 30 Au   -0.35933   -0.02874   -0.40311
 31 Pd   -0.20140    0.06798   -0.15334
 32 Au    0.35061   -0.28486   -0.30082
 33 Pd    0.15241   -0.15343   -0.11431
 34 Pd    0.27369   -0.11498   -0.03211
 35 Pd    0.06352   -0.16248    0.10322
 36 Pd   -0.25746   -0.02864    0.05539
 37 Pd   -0.25139    0.21120   -0.17315
 38 Pd    0.01111   -0.24365    0.28323
 39 Au    0.25494    0.04268    0.30080
 40 Pd   -0.02501   -0.15799    0.27572
 41 Pd    0.09079   -0.18706   -0.02211
 42 Pd   -0.04908    0.10902    0.27194
 43 Pd    0.10492   -0.22938    0.27493
 44 Pd    0.07691    0.17435   -0.15477
 45 Pd   -0.00960   -0.10230   -0.14197
 46 Pd    0.01961    0.21465   -0.53929

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286263   -0.004459   10.027525    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077001    2.196962    9.996745    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587445    4.036521   10.818000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802165    1.825560   10.822299    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267905    3.674598   11.621670    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481853    1.476229   11.598454    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959250    3.312364   12.462874    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176101    1.131100   12.443622    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.688067    2.918800   13.257031    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908514    0.733792   13.264098    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403677    2.569988   14.088515    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570537    0.360530   14.113112    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072405    2.224257   14.891030    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.249865    0.026058   14.939606    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795299    1.818759   15.730958    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.595547    4.046961   15.755541    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489744    1.455201   16.545795    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303280    3.683079   16.570055    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182534    1.101516   17.413338    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.968411    3.306002   17.423841    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889094    0.724248   18.197657    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677352    2.943356   18.196508    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.574983    0.350454   19.020565    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.380993    2.569175   19.002840    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883149    4.403313   10.040832    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666488    6.581280   10.035154    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190326    8.422341   10.819968    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383467    6.219827   10.809687    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853495    8.065045   11.608701    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.085715    5.860158   11.609951    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.528105    7.692384   12.417849    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748711    5.503411   12.442826    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.315947    7.300331   13.247465    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500941    5.114828   13.266116    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.001034    6.950878   14.093722    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184831    4.747483   14.107255    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.640698    6.593071   14.921859    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.846119    4.418410   14.899005    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384404    6.205129   15.764030    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.203973    8.432407   15.765787    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.073571    5.847255   16.582665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880337    8.042993   16.552882    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.763943    5.507515   17.401673    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574529    7.672319   17.401973    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493391    5.147607   18.178390    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279926    7.318587   18.179669    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.975626    6.983841   18.959324    ( 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 18:44:28  -139.634697  -1.48
iter:   2 18:45:19  -149.100763  -1.55  -1.89
iter:   3 18:46:10  -137.336509  -1.94  -1.72
iter:   4 18:47:01  -134.748235  -2.70  -2.04
iter:   5 18:47:52  -134.555284  -2.93  -2.42
iter:   6 18:48:44  -134.329819  -3.42  -2.44
iter:   7 18:49:35  -134.292202c -3.65  -2.71
iter:   8 18:50:26  -134.274268c -3.74  -2.82
iter:   9 18:51:16  -134.276025c -4.19  -2.96
iter:  10 18:52:07  -134.280356c -4.63  -3.01
iter:  11 18:52:59  -134.269503c -4.79  -2.98
iter:  12 18:53:49  -134.267761c -4.51  -3.16
iter:  13 18:54:41  -134.268521c -4.99  -3.33
iter:  14 18:55:32  -134.267461c -5.46  -3.44
iter:  15 18:56:23  -134.266778c -5.41  -3.50
iter:  16 18:57:14  -134.266877c -5.16  -3.67
iter:  17 18:58:02  -134.267484c -5.69  -3.59
iter:  18 18:58:47  -134.265896c -6.03  -3.67
iter:  19 18:59:33  -134.266037c -6.35  -4.00c
iter:  20 19:00:23  -134.265877c -6.48  -4.06c
iter:  21 19:01:14  -134.265916c -6.61  -4.14c
iter:  22 19:02:06  -134.265879c -6.81  -4.24c
iter:  23 19:02:56  -134.266085c -6.96  -4.31c
iter:  24 19:03:48  -134.265853c -7.20  -4.22c
iter:  25 19:04:39  -134.265939c -7.37  -4.40c
iter:  26 19:05:30  -134.265903c -7.30  -4.54c
iter:  27 19:06:21  -134.265942c -7.48c -4.59c

Converged after 27 iterations.

Dipole moment: (-160.696627, -0.343489, -0.005653) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -228.012400
Potential:      +30.080476
External:        +0.000000
XC:             +68.307736
Entropy (-ST):   -2.569908
Local:           -3.356800
--------------------------
Free energy:   -135.550896
Extrapolated:  -134.265942

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49519    1.46076
  0   350     -0.47355    1.37141
  0   351     -0.45222    1.27606
  0   352     -0.43861    1.21210

  1   349     -0.43371    1.18857
  1   350     -0.42709    1.15649
  1   351     -0.39698    1.00721
  1   352     -0.38786    0.96166


Fermi level: -0.39553

No gap

Forces in eV/Ang:
  0 Pd    0.10410   -0.02687    0.11234
  1 Au    0.06261    0.00897   -0.03109
  2 Pd    0.00612    0.01608   -0.03741
  3 Pd   -0.00432   -0.02680   -0.06783
  4 Pd   -0.05175    0.08442   -0.18325
  5 Pd   -0.03012    0.06163   -0.23585
  6 Pd   -0.07552    0.05080   -0.03515
  7 Pd   -0.03797   -0.02569    0.02746
  8 Au    0.04547    0.05264    0.06575
  9 Pd   -0.04988   -0.05607   -0.01210
 10 Pd   -0.04601    0.06072   -0.05299
 11 Pd   -0.03936   -0.00922   -0.06249
 12 Pd    0.07721   -0.00837    0.05207
 13 Au    0.16073   -0.16366   -0.08878
 14 Pd   -0.02087    0.12355    0.01165
 15 Au   -0.10037   -0.06514   -0.06428
 16 Pd   -0.03649    0.03701    0.08370
 17 Pd    0.13793   -0.02124    0.12030
 18 Pd    0.05432    0.02149    0.19194
 19 Au    0.03029   -0.02165    0.24654
 20 Pd   -0.00903    0.05289    0.08286
 21 Pd   -0.04403    0.01626    0.01525
 22 Au   -0.02854    0.00927   -0.01242
 23 Au   -0.11621    0.02688   -0.10899
 24 Pd    0.06768   -0.03776    0.20680
 25 Pd   -0.02368   -0.13268    0.04912
 26 Pd    0.03569    0.00433   -0.06548
 27 Pd    0.02950   -0.05338   -0.10593
 28 Pd   -0.14208    0.06253   -0.22021
 29 Pd    0.01682   -0.03945   -0.23845
 30 Au    0.01140    0.08748    0.22060
 31 Pd   -0.04386   -0.02093    0.05658
 32 Au   -0.05669    0.04497    0.13222
 33 Pd   -0.00657    0.00738    0.01636
 34 Pd    0.00234   -0.01209   -0.03192
 35 Pd   -0.01576    0.03952    0.02491
 36 Pd    0.05247   -0.04247   -0.04179
 37 Pd    0.00136   -0.01271    0.06122
 38 Pd    0.05289    0.11915   -0.12744
 39 Au   -0.11118   -0.02056   -0.15404
 40 Pd    0.00207   -0.11209    0.10067
 41 Pd    0.12024   -0.07014   -0.02980
 42 Pd   -0.00808   -0.02439    0.16496
 43 Pd    0.04463   -0.07431    0.19006
 44 Pd    0.03875    0.03673    0.05974
 45 Pd   -0.01601   -0.06182   -0.00590
 46 Pd   -0.03499    0.11248   -0.27559

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299733   -0.008828   10.048374    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.084433    2.197499    9.992243    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587953    4.040009   10.813318    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804356    1.820564   10.815386    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258214    3.687217   11.595738    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477289    1.486321   11.559760    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946423    3.322359   12.460224    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171066    1.137395   12.442538    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692558    2.921124   13.258592    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906639    0.727642   13.258807    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404338    2.578358   14.080006    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.560929    0.357758   14.110666    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080173    2.230741   14.889638    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.259238    0.014908   14.936216    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793602    1.828986   15.730911    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.586227    4.044192   15.753951    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486744    1.456364   16.552668    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325565    3.686073   16.588164    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189926    1.104612   17.446586    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.970349    3.305859   17.466386    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886250    0.727789   18.208237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668491    2.948653   18.199021    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.567905    0.346869   19.021269    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.367030    2.573438   18.987346    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894347    4.400743   10.076353    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663791    6.561845   10.050988    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.197851    8.421151   10.812646    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386891    6.210912   10.794752    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832080    8.073170   11.574773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.090442    5.854804   11.574299    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.518967    7.701556   12.431372    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.737841    5.502991   12.444843    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.319650    7.297198   13.253848    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504617    5.111214   13.264666    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.009255    6.946155   14.089137    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184875    4.747283   14.113104    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.639219    6.587381   14.918688    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.838970    4.423093   14.900976    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390777    6.211679   15.757682    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.198662    8.431296   15.756907    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.073081    5.829842   16.602193    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896730    8.029534   16.548830    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.761592    5.507892   17.428445    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582683    7.657154   17.431703    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.500058    5.156875   18.180726    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.277816    7.308542   18.174869    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.972194    7.002945   18.912128    ( 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 19:07:37  -136.146188  -1.91
iter:   2 19:08:29  -135.181667  -2.15  -2.11
iter:   3 19:09:19  -134.689012  -2.95  -2.37
iter:   4 19:10:10  -134.563986  -3.40  -2.45
iter:   5 19:11:01  -134.390397c -3.93  -2.55
iter:   6 19:11:52  -134.369746c -3.74  -2.89
iter:   7 19:12:43  -134.365632c -4.42  -3.02
iter:   8 19:13:34  -134.360085c -4.41  -3.09
iter:   9 19:14:22  -134.359336c -4.81  -3.23
iter:  10 19:15:10  -134.358830c -4.86  -3.34
iter:  11 19:15:58  -134.358627c -5.09  -3.49
iter:  12 19:16:48  -134.360430c -5.40  -3.49
iter:  13 19:17:40  -134.357647c -5.68  -3.52
iter:  14 19:18:30  -134.357467c -5.67  -3.73
iter:  15 19:19:21  -134.357447c -5.88  -3.91
iter:  16 19:20:10  -134.357384c -6.29  -4.05c
iter:  17 19:21:03  -134.357315c -6.43  -4.12c
iter:  18 19:21:55  -134.357443c -6.53  -4.20c
iter:  19 19:22:47  -134.357175c -6.69  -4.24c
iter:  20 19:23:40  -134.357268c -7.20  -4.39c
iter:  21 19:24:32  -134.357258c -7.31  -4.52c
iter:  22 19:25:24  -134.357269c -7.37  -4.61c
iter:  23 19:26:17  -134.357297c -7.56c -4.74c

Converged after 23 iterations.

Dipole moment: (-160.038208, 0.417130, -0.008265) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -231.002630
Potential:      +32.473145
External:        +0.000000
XC:             +68.824001
Entropy (-ST):   -2.553629
Local:           -3.374998
--------------------------
Free energy:   -135.634112
Extrapolated:  -134.357297

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50174    1.44913
  0   350     -0.48258    1.36947
  0   351     -0.45829    1.26026
  0   352     -0.44262    1.18584

  1   349     -0.44337    1.18947
  1   350     -0.43736    1.16034
  1   351     -0.40192    0.98451
  1   352     -0.39669    0.95841


Fermi level: -0.40501

No gap

Forces in eV/Ang:
  0 Pd    0.07279   -0.05471    0.04487
  1 Au    0.04304    0.00678   -0.01223
  2 Pd    0.01111   -0.02134   -0.01810
  3 Pd   -0.01798    0.02113   -0.03614
  4 Pd    0.00825    0.01646   -0.11873
  5 Pd   -0.02106    0.01346   -0.11337
  6 Pd   -0.03770   -0.03926    0.02300
  7 Pd   -0.02170   -0.01984    0.04692
  8 Au   -0.02303    0.01048   -0.00658
  9 Pd   -0.04572    0.01306   -0.00530
 10 Pd   -0.02730   -0.03255    0.00355
 11 Pd    0.03551    0.03555   -0.07559
 12 Pd    0.02545   -0.05393    0.12739
 13 Au    0.03220    0.00081    0.05826
 14 Pd   -0.06006    0.03419    0.04953
 15 Au    0.02359    0.00034    0.01265
 16 Pd    0.04263   -0.02261   -0.03025
 17 Pd   -0.00531   -0.04872    0.02190
 18 Pd    0.01852   -0.04304    0.03585
 19 Au    0.02676   -0.02700    0.13976
 20 Pd   -0.00361    0.04322   -0.01141
 21 Pd    0.00559    0.00040    0.03899
 22 Au    0.01333    0.05788   -0.00872
 23 Au   -0.10676    0.03306   -0.01289
 24 Pd    0.04158   -0.08163    0.00159
 25 Pd    0.01001   -0.02741    0.02152
 26 Pd   -0.04823   -0.01707   -0.04720
 27 Pd    0.01154    0.04306   -0.00840
 28 Pd    0.01344    0.00233   -0.11824
 29 Pd   -0.08951    0.04680   -0.10461
 30 Au    0.00005    0.03334    0.11448
 31 Pd    0.03929    0.02812    0.13957
 32 Au   -0.04492    0.00394   -0.05877
 33 Pd   -0.02898    0.07426   -0.00645
 34 Pd   -0.08522    0.00929   -0.04474
 35 Pd   -0.02143    0.06345   -0.03522
 36 Pd    0.09886   -0.04295    0.02160
 37 Pd    0.02729   -0.04892    0.13132
 38 Pd   -0.01128    0.00731   -0.08624
 39 Au    0.03098    0.01388   -0.01303
 40 Pd    0.00526   -0.03675   -0.04168
 41 Pd    0.02792    0.04570   -0.11876
 42 Pd    0.05939   -0.07530    0.06435
 43 Pd    0.01688    0.04363    0.05893
 44 Pd    0.01694   -0.05098    0.02250
 45 Pd    0.01020   -0.00759    0.00934
 46 Pd   -0.06661    0.04615   -0.03699

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313844   -0.017733   10.063352    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.092386    2.198372    9.988952    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589486    4.038867   10.809399    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803624    1.821122   10.808883    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255023    3.694228   11.570667    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472770    1.492203   11.529143    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936152    3.321749   12.462897    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166472    1.139970   12.446833    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690670    2.921892   13.256110    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901467    0.727571   13.255137    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403068    2.577159   14.077028    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.560843    0.360941   14.101737    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085466    2.228305   14.903217    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.263100    0.014298   14.945156    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785511    1.835164   15.736859    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587234    4.045044   15.757144    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491799    1.452693   16.549863    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.333920    3.682547   16.598036    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194994    1.100170   17.465308    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973883    3.303123   17.502530    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884280    0.733607   18.210347    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665187    2.951521   18.205130    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.566152    0.351683   19.021095    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.348661    2.579454   18.979906    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904372    4.389951   10.091504    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664282    6.550885   10.062185    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.195064    8.417976   10.804340    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389450    6.212828   10.788139    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.825521    8.076279   11.546016    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.081205    5.858979   11.546923    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.512529    7.708384   12.446255    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.737603    5.507221   12.462059    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.318509    7.293848   13.245054    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503516    5.118219   13.262217    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.003450    6.944756   14.081593    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182747    4.753822   14.111347    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.649010    6.579771   14.921105    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.837785    4.420303   14.916902    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391354    6.212124   15.747424    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.203693    8.433203   15.755594    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.073363    5.818163   16.605505    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.906263    8.029491   16.531913    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768110    5.499317   17.447721    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588427    7.655891   17.451201    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.505072    5.154830   18.182782    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278405    7.303463   18.173178    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.962680    7.016941   18.887488    ( 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 19:27:40  -135.164508  -2.22
iter:   2 19:28:36  -134.801896  -2.50  -2.29
iter:   3 19:29:27  -134.424053  -3.31  -2.50
iter:   4 19:30:19  -134.495006  -3.85  -2.94
iter:   5 19:31:10  -134.407196c -4.19  -2.71
iter:   6 19:32:01  -134.401219c -4.33  -3.11
iter:   7 19:32:53  -134.399812c -4.63  -3.26
iter:   8 19:33:44  -134.399161c -4.90  -3.36
iter:   9 19:34:37  -134.398863c -5.24  -3.46
iter:  10 19:35:28  -134.399159c -5.21  -3.59
iter:  11 19:36:21  -134.398542c -5.43  -3.62
iter:  12 19:37:13  -134.398467c -5.88  -3.61
iter:  13 19:38:04  -134.397871c -6.18  -3.84
iter:  14 19:38:56  -134.397733c -6.04  -3.92
iter:  15 19:39:49  -134.397695c -6.19  -4.12c
iter:  16 19:40:40  -134.397679c -6.67  -4.30c
iter:  17 19:41:31  -134.397614c -6.89  -4.34c
iter:  18 19:42:24  -134.397790c -6.97  -4.29c
iter:  19 19:43:16  -134.397660c -7.17  -4.42c
iter:  20 19:44:07  -134.397716c -7.29  -4.54c
iter:  21 19:44:58  -134.397741c -7.57c -4.65c

Converged after 21 iterations.

Dipole moment: (-159.057586, 1.013700, -0.008025) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.156065
Potential:      +34.199309
External:        +0.000000
XC:             +69.202448
Entropy (-ST):   -2.541648
Local:           -3.372610
--------------------------
Free energy:   -135.668565
Extrapolated:  -134.397741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50818    1.44190
  0   350     -0.48905    1.36179
  0   351     -0.46517    1.25390
  0   352     -0.44794    1.17167

  1   349     -0.45223    1.19244
  1   350     -0.44539    1.15928
  1   351     -0.40975    0.98245
  1   352     -0.40213    0.94443


Fermi level: -0.41326

No gap

Forces in eV/Ang:
  0 Pd    0.02148   -0.04058    0.00334
  1 Au    0.00887   -0.01702    0.00250
  2 Pd    0.01611   -0.00915    0.00557
  3 Pd   -0.02067    0.00317   -0.01112
  4 Pd    0.01743   -0.02363   -0.03462
  5 Pd    0.00831   -0.01787   -0.03343
  6 Pd   -0.01573   -0.00890    0.06708
  7 Pd   -0.01782    0.00314    0.04419
  8 Au   -0.02478    0.00769    0.00078
  9 Pd   -0.01445    0.01634   -0.01709
 10 Pd   -0.00688    0.00116   -0.02028
 11 Pd    0.00900    0.03530   -0.06945
 12 Pd   -0.03194   -0.00711    0.10214
 13 Au    0.02955    0.00951    0.06052
 14 Pd    0.01074    0.01497    0.02878
 15 Au    0.05422   -0.04598    0.00377
 16 Pd    0.00974   -0.00359   -0.04008
 17 Pd   -0.02722   -0.04766   -0.03645
 18 Pd   -0.01506   -0.03179    0.00329
 19 Au   -0.03462    0.01033    0.07270
 20 Pd    0.02339    0.01476   -0.01083
 21 Pd    0.02456   -0.02387    0.03483
 22 Au   -0.00541    0.03387   -0.02977
 23 Au   -0.04120    0.00765    0.03433
 24 Pd    0.02333   -0.03793   -0.02615
 25 Pd    0.02708    0.01399    0.02685
 26 Pd   -0.03105    0.01799   -0.04029
 27 Pd   -0.03808    0.03630   -0.00098
 28 Pd    0.04906   -0.01996   -0.03604
 29 Pd   -0.01382    0.01289   -0.03854
 30 Au   -0.00018    0.03439    0.01329
 31 Pd   -0.01027    0.00195    0.07750
 32 Au   -0.04278    0.05708   -0.04102
 33 Pd   -0.01968   -0.00116   -0.03139
 34 Pd   -0.03963    0.01377   -0.04667
 35 Pd   -0.00673   -0.01959   -0.05179
 36 Pd    0.02527    0.00779    0.06875
 37 Pd    0.01559   -0.03621    0.09461
 38 Pd    0.00737   -0.00146   -0.00867
 39 Au    0.02062   -0.03857    0.00514
 40 Pd    0.01491    0.00478   -0.07900
 41 Pd    0.01762    0.03290   -0.07127
 42 Pd    0.03939   -0.00121    0.01528
 43 Pd   -0.00731    0.03840    0.00052
 44 Pd    0.01434   -0.02233    0.00312
 45 Pd    0.00823   -0.00016   -0.00979
 46 Pd   -0.02839    0.02035    0.02546

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.323606   -0.027319   10.072198    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.097341    2.196151    9.987555    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592438    4.037780   10.808271    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800808    1.820885   10.804191    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254919    3.694991   11.553412    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471837    1.493094   11.507971    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928381    3.322017   12.473436    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161565    1.142773   12.454350    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.687022    2.923409   13.255326    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897646    0.729067   13.250388    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402111    2.578329   14.071615    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.560376    0.366679   14.088489    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083462    2.227935   14.922047    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.269599    0.014289   14.956883    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784382    1.840650   15.742921    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.594360    4.038299   15.758814    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494440    1.451002   16.543884    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.336265    3.675117   16.598700    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195524    1.094549   17.477412    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.970010    3.303938   17.532045    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886616    0.738012   18.211073    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666238    2.949868   18.212670    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.563480    0.357410   19.016829    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.334606    2.583194   18.980165    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.912907    4.380637   10.098480    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668071    6.546327   10.072738    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190919    8.419392   10.794621    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385080    6.217313   10.783473    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.827217    8.075567   11.525945    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077163    5.861333   11.526666    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.508456    7.717002   12.454222    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.733969    5.508886   12.479037    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.312953    7.300350   13.236624    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501068    5.119398   13.256336    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.997468    6.945450   14.071509    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181199    4.752607   14.104137    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655147    6.577645   14.931750    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.838203    4.415116   14.935995    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393632    6.212611   15.742471    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.207984    8.427936   15.755133    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.075559    5.812294   16.598208    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.914537    8.032001   16.515334    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775580    5.496721   17.460590    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.590557    7.658506   17.462391    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.509934    5.152588   18.183969    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279479    7.300137   18.170198    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.954985    7.027648   18.875434    ( 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 19:46:15  -134.733352  -2.45
iter:   2 19:47:06  -134.588648  -2.85  -2.48
iter:   3 19:47:58  -134.452607c -3.58  -2.68
iter:   4 19:48:50  -134.454013c -4.05  -2.92
iter:   5 19:49:42  -134.421602c -4.45  -2.89
iter:   6 19:50:33  -134.418599c -4.66  -3.22
iter:   7 19:51:26  -134.416997c -4.86  -3.36
iter:   8 19:52:18  -134.416476c -5.08  -3.49
iter:   9 19:53:10  -134.416878c -5.35  -3.60
iter:  10 19:54:01  -134.416415c -5.51  -3.74
iter:  11 19:54:53  -134.417241c -5.67  -3.62
iter:  12 19:55:45  -134.416200c -5.96  -3.69
iter:  13 19:56:37  -134.416017c -6.31  -3.96
iter:  14 19:57:28  -134.416078c -6.34  -4.06c
iter:  15 19:58:20  -134.416016c -6.28  -4.20c
iter:  16 19:59:12  -134.415841c -6.83  -4.36c
iter:  17 20:00:04  -134.416023c -7.01  -4.38c
iter:  18 20:00:55  -134.415938c -7.31  -4.35c
iter:  19 20:01:48  -134.415932c -7.32  -4.49c
iter:  20 20:02:40  -134.415968c -7.44c -4.61c

Converged after 20 iterations.

Dipole moment: (-158.434568, 1.686327, -0.006558) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.635386
Potential:      +35.394799
External:        +0.000000
XC:             +69.462371
Entropy (-ST):   -2.533966
Local:           -3.370769
--------------------------
Free energy:   -135.682951
Extrapolated:  -134.415968

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51375    1.43925
  0   350     -0.49342    1.35370
  0   351     -0.47068    1.25053
  0   352     -0.45303    1.16617

  1   349     -0.45933    1.19663
  1   350     -0.45128    1.15764
  1   351     -0.41687    0.98694
  1   352     -0.40656    0.93543


Fermi level: -0.41949

No gap

Forces in eV/Ang:
  0 Pd   -0.02373    0.00218   -0.03414
  1 Au   -0.01615   -0.01123    0.02691
  2 Pd   -0.00060   -0.00972    0.01505
  3 Pd   -0.00075   -0.00671    0.01810
  4 Pd    0.02049   -0.02479    0.00946
  5 Pd    0.00959   -0.01559    0.01992
  6 Pd    0.01057    0.00015    0.03987
  7 Pd    0.00314    0.02630    0.01902
  8 Au   -0.02112    0.00262   -0.00946
  9 Pd    0.00013    0.01682    0.00286
 10 Pd    0.00114   -0.00545   -0.03464
 11 Pd    0.00316    0.01451   -0.02896
 12 Pd   -0.01447   -0.00131    0.04726
 13 Au   -0.01405    0.01313    0.01740
 14 Pd    0.00576   -0.02242    0.00343
 15 Au    0.03499   -0.00406   -0.00099
 16 Pd   -0.00105   -0.00080   -0.02324
 17 Pd   -0.02505   -0.01150   -0.03669
 18 Pd   -0.01981   -0.00350    0.00046
 19 Au   -0.03547    0.03457    0.03070
 20 Pd    0.00566   -0.00258   -0.02779
 21 Pd   -0.00724    0.00434    0.00406
 22 Au   -0.00767   -0.00704   -0.03283
 23 Au    0.03024   -0.01163    0.03681
 24 Pd    0.00321    0.00429   -0.00657
 25 Pd    0.00944    0.01550    0.01605
 26 Pd    0.01675    0.01272   -0.00712
 27 Pd   -0.01753   -0.00401    0.01688
 28 Pd    0.02199   -0.01940    0.01744
 29 Pd    0.01383    0.00064    0.01964
 30 Au   -0.00822   -0.00657    0.00931
 31 Pd   -0.01617   -0.00829    0.00442
 32 Au   -0.01243    0.01414   -0.02366
 33 Pd   -0.00568   -0.00310   -0.01206
 34 Pd   -0.00418    0.00009   -0.02997
 35 Pd   -0.00616   -0.00169   -0.04215
 36 Pd   -0.01214    0.01211    0.02776
 37 Pd    0.00965   -0.00117    0.03937
 38 Pd    0.00947   -0.03711    0.00865
 39 Au    0.03705   -0.01078    0.00445
 40 Pd    0.02138    0.01825   -0.05775
 41 Pd   -0.01838    0.01070    0.00051
 42 Pd    0.00221    0.02141   -0.01384
 43 Pd   -0.01432    0.01213   -0.01910
 44 Pd    0.00949    0.00715   -0.01548
 45 Pd    0.00747   -0.00064   -0.00764
 46 Pd    0.01239   -0.01189    0.01804

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.322435   -0.028277   10.069313    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.096367    2.194744    9.990368    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592739    4.036433   10.809694    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800210    1.820223   10.805371    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257315    3.692424   11.551966    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472705    1.491498   11.507551    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928642    3.321806   12.478918    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161264    1.145375   12.457762    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.684334    2.924251   13.254652    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896726    0.731002   13.250392    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401574    2.577777   14.067150    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.561007    0.369115   14.083128    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082025    2.227084   14.930378    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.269738    0.014903   14.959660    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784547    1.839373   15.744240    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.598726    4.036743   15.758434    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494610    1.450910   16.540911    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.333693    3.672512   16.594833    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193514    1.093431   17.478784    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.965905    3.307622   17.539033    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887539    0.738638   18.208127    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665619    2.950066   18.214054    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.562528    0.357715   19.012503    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.335852    2.582414   18.984141    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.914318    4.379627   10.098407    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669488    6.547346   10.075297    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192109    8.420993   10.792442    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382802    6.217491   10.784728    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.829794    8.073441   11.525219    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077819    5.861783   11.526162    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.507708    7.717558   12.457850    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.732142    5.508075   12.482251    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.310090    7.303174   13.233689    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499797    5.119763   13.254586    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.995600    6.945713   14.066873    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180107    4.752955   14.098407    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655380    6.578529   14.935833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.839852    4.413888   14.943381    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.395013    6.209209   15.741759    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.212032    8.426137   15.754622    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.078265    5.813529   16.590629    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.913608    8.033753   16.513160    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776891    5.498305   17.460649    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.589192    7.660473   17.461733    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.511561    5.152781   18.182847    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280446    7.299680   18.169284    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.955192    7.027567   18.876143    ( 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 20:04:02  -134.430858  -3.48
iter:   2 20:04:53  -134.454489  -4.09  -3.19
iter:   3 20:05:43  -134.455654c -4.36  -2.96
iter:   4 20:06:34  -134.420193c -4.90  -2.97
iter:   5 20:07:24  -134.420120c -5.60  -3.67
iter:   6 20:08:14  -134.419980c -5.80  -3.76
iter:   7 20:09:05  -134.419992c -5.88  -3.89
iter:   8 20:09:56  -134.420074c -6.10  -4.07c
iter:   9 20:10:47  -134.420253c -6.47  -4.19c
iter:  10 20:11:38  -134.419907c -6.70  -4.15c
iter:  11 20:12:29  -134.420021c -6.82  -4.16c
iter:  12 20:13:20  -134.419923c -6.89  -4.43c
iter:  13 20:14:11  -134.419936c -7.29  -4.59c
iter:  14 20:15:02  -134.419944c -7.54c -4.70c

Converged after 14 iterations.

Dipole moment: (-158.494197, 1.763994, -0.005956) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.718976
Potential:      +35.466689
External:        +0.000000
XC:             +69.470879
Entropy (-ST):   -2.533923
Local:           -3.371575
--------------------------
Free energy:   -135.686906
Extrapolated:  -134.419944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51441    1.44018
  0   350     -0.49364    1.35273
  0   351     -0.47120    1.25093
  0   352     -0.45381    1.16784

  1   349     -0.45968    1.19618
  1   350     -0.45183    1.15820
  1   351     -0.41790    0.98989
  1   352     -0.40679    0.93441


Fermi level: -0.41992

No gap

Forces in eV/Ang:
  0 Pd   -0.01931    0.00095   -0.00491
  1 Au   -0.00812   -0.00072    0.01952
  2 Pd   -0.00062   -0.00483    0.00488
  3 Pd    0.00138   -0.00543    0.00716
  4 Pd    0.00603   -0.00305   -0.00026
  5 Pd    0.00656   -0.01158    0.01081
  6 Pd    0.00548    0.00423    0.01893
  7 Pd    0.00463    0.00309    0.00279
  8 Au   -0.00528    0.00493    0.00673
  9 Pd   -0.00289    0.00356    0.00486
 10 Pd    0.00096   -0.00160   -0.02174
 11 Pd   -0.00661    0.00178   -0.00013
 12 Pd   -0.00261    0.00929    0.02422
 13 Au   -0.00134   -0.00194    0.00681
 14 Pd    0.00435    0.00469    0.00198
 15 Au   -0.00136   -0.00083   -0.00384
 16 Pd   -0.00431    0.00943   -0.00332
 17 Pd   -0.00405   -0.00023   -0.01177
 18 Pd   -0.00318   -0.00102    0.00376
 19 Au   -0.02155    0.02426    0.02133
 20 Pd   -0.00913    0.00146   -0.01524
 21 Pd   -0.00237    0.01349   -0.00704
 22 Au   -0.00290   -0.00526   -0.01873
 23 Au    0.02061   -0.00640    0.01014
 24 Pd   -0.00402    0.00277    0.00488
 25 Pd    0.00510    0.00428    0.01417
 26 Pd    0.00946    0.00134   -0.00276
 27 Pd   -0.00424   -0.00535    0.00730
 28 Pd    0.00501   -0.00774    0.01115
 29 Pd    0.00821   -0.00466    0.00841
 30 Au    0.00115   -0.00886   -0.00940
 31 Pd   -0.00491   -0.00391   -0.00282
 32 Au   -0.00098    0.00919   -0.00427
 33 Pd   -0.00630   -0.00387   -0.00207
 34 Pd    0.01073   -0.00092   -0.01562
 35 Pd    0.00254   -0.00583   -0.01688
 36 Pd   -0.01387    0.00571    0.00674
 37 Pd    0.00252   -0.00222    0.01701
 38 Pd    0.01192   -0.00397    0.00138
 39 Au   -0.00636   -0.00871   -0.00542
 40 Pd    0.00440    0.00800   -0.02271
 41 Pd   -0.00346   -0.00196   -0.00432
 42 Pd    0.00049    0.00983   -0.00773
 43 Pd    0.00279   -0.00587   -0.01462
 44 Pd    0.00926    0.00226   -0.00719
 45 Pd    0.00846   -0.00356   -0.01269
 46 Pd    0.00535   -0.01461    0.00178

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    24.600    24.600   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     99.258    99.258   1.3% ||
Hamiltonian:                                19.349     0.065   0.0% |
 Atomic:                                     6.328     5.502   0.1% |
  XC Correction:                             0.826     0.826   0.0% |
 Calculate atomic Hamiltonians:              8.429     8.429   0.1% |
 Communicate:                                0.023     0.023   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.033     0.033   0.0% |
 XC 3D grid:                                 4.471     4.471   0.1% |
LCAO initialization:                        84.465     0.273   0.0% |
 LCAO eigensolver:                           5.740     0.001   0.0% |
  Calculate projections:                     0.047     0.047   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.423     0.423   0.0% |
  Potential matrix:                          5.196     5.196   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              77.331    77.331   1.0% |
 Set positions (LCAO WFS):                   1.121     0.243   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.615     0.615   0.0% |
  ST tci:                                    0.209     0.209   0.0% |
  mktci:                                     0.052     0.052   0.0% |
PWDescriptor:                                0.727     0.727   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                                7260.979   392.706   5.2% |-|
 Davidson:                                5965.915  1171.362  15.6% |-----|
  Apply H:                                 574.453   564.507   7.5% |--|
   HMM T:                                    9.947     9.947   0.1% |
  Subspace diag:                          1038.982     0.026   0.0% |
   calc_h_matrix:                          757.947   183.747   2.4% ||
    Apply H:                               574.200   563.948   7.5% |--|
     HMM T:                                 10.252    10.252   0.1% |
   diagonalize:                             27.589    27.589   0.4% |
   rotate_psi:                             253.419   253.419   3.4% ||
  calc. matrices:                         2253.958  1105.376  14.7% |-----|
   Apply H:                               1148.582  1128.734  15.0% |-----|
    HMM T:                                  19.849    19.849   0.3% |
  diagonalize:                             417.905   417.905   5.5% |-|
  rotate_psi:                              509.255   509.255   6.8% |--|
 Density:                                  554.348     0.005   0.0% |
  Atomic density matrices:                   1.243     1.243   0.0% |
  Mix:                                     228.461   228.461   3.0% ||
  Multipole moments:                         0.088     0.088   0.0% |
  Pseudo density:                          324.551   324.546   4.3% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              325.599     1.580   0.0% |
  Atomic:                                   42.837    26.462   0.4% |
   XC Correction:                           16.375    16.375   0.2% |
  Calculate atomic Hamiltonians:           185.408   185.408   2.5% ||
  Communicate:                               0.311     0.311   0.0% |
  Poisson:                                   0.877     0.877   0.0% |
  XC 3D grid:                               94.587    94.587   1.3% ||
 Orthonormalize:                            22.410     0.002   0.0% |
  calc_s_matrix:                             4.078     4.078   0.1% |
  inverse-cholesky:                          0.271     0.271   0.0% |
  projections:                              12.288    12.288   0.2% |
  rotate_psi_s:                              5.771     5.771   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      41.263    41.263   0.5% |
-------------------------------------------------------------------
Total:                                              7530.683 100.0%

Memory usage: 1.34 GiB
Date: Wed Mar 22 20:15:17 2023
