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

User:   lacmarco@node040.cluster
Date:   Thu Mar 23 05:56:16 2023
Arch:   x86_64
Pid:    76867
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: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.00 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 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 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    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 06:00:14  -181.102339
iter:   2 06:01:30  -168.946161  -1.24  -1.19
iter:   3 06:02:46  -161.036125  -1.68  -1.26
iter:   4 06:04:01  -154.481845  -0.66  -1.31
iter:   5 06:05:04  -152.358966  -1.29  -1.57
iter:   6 06:06:02  -143.716410  -1.81  -1.65
iter:   7 06:06:59  -141.168469  -2.30  -1.83
iter:   8 06:07:57  -139.679034  -2.08  -1.92
iter:   9 06:09:03  -139.244387  -2.64  -2.01
iter:  10 06:10:27  -139.227299  -2.63  -2.10
iter:  11 06:11:49  -139.605893  -3.10  -2.17
iter:  12 06:13:12  -138.925749  -2.93  -2.16
iter:  13 06:14:35  -138.705832  -2.80  -2.28
iter:  14 06:15:58  -138.711219c -3.69  -2.50
iter:  15 06:17:21  -138.673960c -3.77  -2.55
iter:  16 06:18:44  -138.662779c -3.68  -2.79
iter:  17 06:20:08  -138.675599c -4.29  -3.21
iter:  18 06:21:31  -138.662569c -4.70  -3.06
iter:  19 06:22:54  -138.658475c -5.16  -3.28
iter:  20 06:24:17  -138.657982c -5.33  -3.44
iter:  21 06:25:39  -138.657492c -5.42  -3.50
iter:  22 06:27:02  -138.657631c -5.71  -3.60
iter:  23 06:28:16  -138.657122c -6.07  -3.70
iter:  24 06:29:35  -138.657279c -6.28  -3.81
iter:  25 06:30:53  -138.657484c -6.08  -3.83
iter:  26 06:32:11  -138.657153c -6.55  -3.81
iter:  27 06:33:33  -138.657180c -6.52  -3.93
iter:  28 06:34:51  -138.657390c -6.74  -4.07c
iter:  29 06:36:08  -138.657294c -6.69  -4.15c
iter:  30 06:37:25  -138.657387c -7.28  -4.27c
iter:  31 06:38:43  -138.657390c -7.55c -4.34c

Converged after 31 iterations.

Dipole moment: (-156.603600, 0.679864, -0.052484) |e|*Ang

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

Kinetic:       -245.862886
Potential:      +39.388521
External:        +0.000000
XC:             +72.520354
Entropy (-ST):   -2.658333
Local:           -3.374212
--------------------------
Free energy:   -139.986556
Extrapolated:  -138.657390

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42744    1.51318
  0   358     -0.41436    1.46340
  0   359     -0.38839    1.35555
  0   360     -0.34539    1.15555

  1   357     -0.35360    1.19532
  1   358     -0.33787    1.11863
  1   359     -0.32269    1.04328
  1   360     -0.29986    0.92925


Fermi level: -0.31403

No gap

Forces in eV/Ang:
  0 Pd    0.04392    0.03913    0.35264
  1 Pd   -0.08991    0.06838    0.38943
  2 Au    0.27957   -0.15671   -0.33977
  3 Au    0.02509    0.11967   -0.47892
  4 Pd    0.11063   -0.00359   -0.15987
  5 Pd    0.27817    0.04495   -0.12859
  6 Pd   -0.21049    0.17822    0.11098
  7 Pd   -0.22099    0.14007    0.06376
  8 Pd    0.06985   -0.01632    0.38044
  9 Pd   -0.06244    0.04451    0.48070
 10 Pd    0.00163   -0.02939    0.07891
 11 Pd    0.07166    0.07689    0.25287
 12 Pd   -0.04104    0.02151   -0.11602
 13 Pd   -0.00695    0.23736   -0.31338
 14 Pd   -0.00074    0.15187   -0.20590
 15 Pd   -0.17075   -0.13148   -0.03350
 16 Pd    0.10987    0.20716   -0.16035
 17 Pd    0.03717   -0.30357   -0.05955
 18 Pd    0.05165    0.12653    0.15146
 19 Pd    0.08844    0.00526    0.08505
 20 Au   -0.33006    0.09842    0.31158
 21 Pd    0.04937    0.26629   -0.14296
 22 Au    0.05899    0.09482    0.16769
 23 Pd   -0.02745    0.05138   -0.35335
 24 Pd   -0.14971   -0.03403    0.29653
 25 Au    0.07482    0.07859   -0.20833
 26 Au   -0.23222   -0.18200   -0.44622
 27 Pd    0.13904   -0.00743    0.10901
 28 Au    0.07979   -0.06675   -0.40269
 29 Pd   -0.13282   -0.25268   -0.14345
 30 Pd    0.10184    0.16229    0.17189
 31 Pd   -0.22506   -0.05157    0.25573
 32 Pd    0.00581   -0.06634    0.05478
 33 Pd    0.07761   -0.05013    0.09482
 34 Pd   -0.03426   -0.08610    0.25477
 35 Pd    0.12470   -0.08264   -0.04309
 36 Pd   -0.19314   -0.05772   -0.28427
 37 Pd   -0.00154    0.00486   -0.08711
 38 Au    0.09928   -0.07502   -0.14628
 39 Pd    0.01139    0.10930   -0.19770
 40 Pd    0.30088   -0.00150   -0.05192
 41 Pd   -0.04131   -0.23060   -0.29065
 42 Pd   -0.05909   -0.21706    0.17343
 43 Au    0.03891   -0.02042    0.63613
 44 Pd   -0.15464   -0.18748    0.01998
 45 Pd    0.07715    0.08351    0.06467
 46 Au    0.02195   -0.00648    0.05824
 47 Pd   -0.04215   -0.09535   -0.30465

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285278    0.003913   10.035264    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067081    2.205483   10.038943    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.616064    4.015178   10.785410    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.795429    1.844171   10.771495    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291949    3.664049   11.622787    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.513516    1.470258   11.625915    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952616    3.315789   12.469258    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156380    1.113330   12.464536    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697499    2.929895   13.315590    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889084    0.737332   13.325616    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383456    2.562147   14.104824    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595272    0.374130   14.122220    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071968    2.200796   14.904718    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280191    0.023736   14.884982    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792846    1.847391   15.715116    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571032    4.017701   15.732356    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496687    1.486479   16.539058    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284603    3.634052   16.549138    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183644    1.111975   17.389625    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982509    3.298493   17.382985    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.862321    0.742724   18.225024    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695450    2.958156   18.179570    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.594006    0.375922   19.030021    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380547    2.570224   18.977918    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856287    4.393887   10.029653    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.673927    6.603794    9.979167    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.155257    8.409940   10.774765    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397197    6.228751   10.830288    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.879237    8.055024   11.598505    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062790    5.837786   11.624429    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.574222    7.711487   12.475349    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746345    5.491456   12.483733    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281467    7.322183   13.283024    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493461    5.125159   13.287028    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970239    6.953765   14.122410    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190949    4.755466   14.092624    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.647130    6.590163   14.887893    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871104    4.397776   14.907608    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.393221    6.221992   15.721079    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.179618    8.439069   15.715936    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.106160    5.862903   16.549901    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.867127    8.038638   16.526028    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.762942    5.474907   17.391822    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.567929    7.693215   17.438093    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470236    5.111424   18.195864    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.288601    7.337168   18.200333    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.180674    4.763083   19.019077    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.969451    6.952840   18.982788    ( 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 06:40:37  -141.865946  -1.58
iter:   2 06:41:56  -142.869675  -1.95  -2.00
iter:   3 06:43:15  -142.170111  -2.23  -1.96
iter:   4 06:44:34  -139.562226  -2.69  -2.00
iter:   5 06:45:52  -139.025607  -3.24  -2.32
iter:   6 06:47:12  -138.950032  -3.35  -2.63
iter:   7 06:48:31  -138.927371c -3.53  -2.75
iter:   8 06:49:50  -138.921202c -3.97  -2.89
iter:   9 06:50:59  -138.916721c -4.37  -2.98
iter:  10 06:52:00  -138.916259c -4.81  -3.08
iter:  11 06:53:01  -138.912676c -4.73  -3.11
iter:  12 06:54:01  -138.909936c -4.79  -3.20
iter:  13 06:55:02  -138.910610c -5.18  -3.34
iter:  14 06:56:02  -138.910222c -5.39  -3.44
iter:  15 06:57:13  -138.910310c -5.33  -3.58
iter:  16 06:58:37  -138.910969c -5.62  -3.75
iter:  17 07:00:01  -138.910185c -5.84  -3.70
iter:  18 07:01:25  -138.909768c -6.09  -3.78
iter:  19 07:02:49  -138.909811c -6.22  -3.96
iter:  20 07:04:13  -138.909560c -6.41  -4.06c
iter:  21 07:05:37  -138.909541c -6.68  -4.14c
iter:  22 07:07:01  -138.909530c -6.87  -4.23c
iter:  23 07:08:24  -138.909438c -7.08  -4.28c
iter:  24 07:09:46  -138.909421c -7.15  -4.23c
iter:  25 07:11:09  -138.909427c -7.27  -4.41c
iter:  26 07:12:32  -138.909373c -7.45c -4.47c

Converged after 26 iterations.

Dipole moment: (-157.262498, -0.647899, -0.049014) |e|*Ang

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

Kinetic:       -250.892307
Potential:      +43.204847
External:        +0.000000
XC:             +73.508860
Entropy (-ST):   -2.655005
Local:           -3.403270
--------------------------
Free energy:   -140.236876
Extrapolated:  -138.909373

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42991    1.49937
  0   358     -0.41545    1.44319
  0   359     -0.39191    1.34387
  0   360     -0.34979    1.14683

  1   357     -0.35838    1.18853
  1   358     -0.34183    1.10767
  1   359     -0.32848    1.04129
  1   360     -0.30856    0.94178


Fermi level: -0.32022

No gap

Forces in eV/Ang:
  0 Pd   -0.01572    0.00760    0.21457
  1 Pd   -0.06074    0.03299    0.27882
  2 Au    0.08040   -0.00332   -0.09442
  3 Au    0.01623   -0.05419   -0.03941
  4 Pd   -0.02023    0.04090   -0.08928
  5 Pd   -0.01934    0.06175   -0.03587
  6 Pd    0.02390   -0.05821    0.07621
  7 Pd    0.05865    0.05620    0.04229
  8 Pd    0.03900   -0.03066   -0.12000
  9 Pd    0.02783   -0.02479   -0.14608
 10 Pd   -0.00016    0.09066   -0.04766
 11 Pd   -0.02193   -0.00366   -0.03038
 12 Pd   -0.01846    0.04903    0.01198
 13 Pd   -0.00859   -0.00936    0.08994
 14 Pd   -0.06001   -0.00031    0.14650
 15 Pd   -0.02697    0.07397    0.00190
 16 Pd    0.00583   -0.09204    0.00696
 17 Pd    0.09931    0.00157   -0.05758
 18 Pd    0.01826   -0.01876    0.03682
 19 Pd    0.04301   -0.00618    0.03371
 20 Au    0.01794    0.07183    0.11445
 21 Pd   -0.02802   -0.00682   -0.08112
 22 Au   -0.12811    0.12136   -0.05694
 23 Pd   -0.03016    0.03213   -0.21141
 24 Pd   -0.02964    0.03770    0.25018
 25 Au    0.11748   -0.07019    0.01020
 26 Au    0.07175   -0.01428   -0.07552
 27 Pd   -0.02010   -0.06280    0.09488
 28 Au   -0.11911    0.08141   -0.11312
 29 Pd   -0.07780   -0.00230   -0.06796
 30 Pd   -0.05541   -0.01829    0.02837
 31 Pd    0.00052   -0.01950   -0.05405
 32 Pd    0.08732    0.00774   -0.07158
 33 Pd   -0.00452   -0.08644   -0.05608
 34 Pd   -0.06340    0.01016   -0.10745
 35 Pd    0.02276   -0.03963    0.02075
 36 Pd    0.06345    0.00915    0.04582
 37 Pd   -0.04179   -0.03505    0.03266
 38 Au   -0.05368    0.02026    0.11698
 39 Pd   -0.05193    0.06306    0.07038
 40 Pd    0.01636   -0.09955   -0.00906
 41 Pd    0.06769    0.04363    0.04467
 42 Pd    0.03378   -0.06190    0.07295
 43 Au    0.04238   -0.04124    0.19576
 44 Pd   -0.00762   -0.04965   -0.08283
 45 Pd    0.02697   -0.01968   -0.07183
 46 Au   -0.02950    0.00622   -0.06408
 47 Pd    0.00790    0.01348   -0.23689

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284405    0.005518   10.065835    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.058621    2.210461   10.077320    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.630409    4.011741   10.768340    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.797711    1.840541   10.757764    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291886    3.668489   11.609809    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.516835    1.477949   11.619439    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951126    3.312864   12.479835    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158516    1.122272   12.470449    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703167    2.926195   13.309814    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890929    0.735471   13.318929    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383471    2.571568   14.101115    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594259    0.375234   14.123825    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069128    2.206625   14.903765    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279108    0.027356   14.888757    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786214    1.850333   15.727235    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564712    4.023281   15.731909    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499484    1.480390   16.536683    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296282    3.628275   16.541621    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186670    1.112386   17.396654    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988986    3.297915   17.388369    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.857830    0.752573   18.243750    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693328    2.962622   18.167824    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.581036    0.391162   19.027029    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376684    2.574773   18.947681    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.850085    4.397378   10.063051    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.688347    6.597595    9.976208    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.158618    8.404798   10.757692    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397706    6.221681   10.842887    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.867667    8.062692   11.578140    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051609    5.832580   11.614124    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.570107    7.712650   12.481846    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741992    5.488295   12.482785    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291208    7.321737   13.276205    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494484    5.114644   13.282703    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.962577    6.953199   14.115555    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.195903    4.749476   14.094068    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.650341    6.590040   14.887374    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866466    4.394006   14.909502    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.389247    6.222756   15.731112    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174116    8.448164   15.719822    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.113861    5.851897   16.547884    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.873781    8.038929   16.525257    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.765509    5.463827   17.403265    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.573365    7.688268   17.472145    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466364    5.102274   18.187123    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.293087    7.336634   18.193680    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.177851    4.763642   19.013153    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.969496    6.952458   18.950697    ( 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 07:14:33  -139.471605  -2.24
iter:   2 07:15:55  -139.382026  -2.72  -2.43
iter:   3 07:17:09  -139.827063  -2.98  -2.49
iter:   4 07:18:26  -138.993935  -3.51  -2.28
iter:   5 07:19:44  -138.986893  -4.25  -3.01
iter:   6 07:21:03  -138.985271c -4.55  -3.09
iter:   7 07:22:22  -138.982494c -4.55  -3.17
iter:   8 07:23:40  -138.982220c -4.73  -3.33
iter:   9 07:24:59  -138.981928c -5.31  -3.51
iter:  10 07:26:17  -138.982762c -5.33  -3.54
iter:  11 07:27:36  -138.981145c -5.49  -3.56
iter:  12 07:28:57  -138.981189c -5.71  -3.75
iter:  13 07:30:18  -138.980987c -6.00  -3.88
iter:  14 07:31:40  -138.981085c -6.19  -3.98
iter:  15 07:33:02  -138.980866c -6.15  -4.07c
iter:  16 07:34:21  -138.981095c -6.49  -4.21c
iter:  17 07:35:42  -138.980865c -6.69  -4.10c
iter:  18 07:37:01  -138.980894c -7.00  -4.38c
iter:  19 07:38:22  -138.980872c -7.15  -4.43c
iter:  20 07:39:41  -138.980907c -7.45c -4.49c

Converged after 20 iterations.

Dipole moment: (-157.527305, -0.712377, -0.046894) |e|*Ang

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

Kinetic:       -249.683663
Potential:      +42.081174
External:        +0.000000
XC:             +73.341598
Entropy (-ST):   -2.645577
Local:           -3.397229
--------------------------
Free energy:   -140.303696
Extrapolated:  -138.980907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43471    1.49909
  0   358     -0.41807    1.43407
  0   359     -0.39563    1.33877
  0   360     -0.35384    1.14276

  1   357     -0.36251    1.18495
  1   358     -0.34457    1.09709
  1   359     -0.33371    1.04307
  1   360     -0.31324    0.94081


Fermi level: -0.32509

No gap

Forces in eV/Ang:
  0 Pd   -0.01277   -0.01381    0.11040
  1 Pd   -0.01946    0.01263    0.11874
  2 Au   -0.01434   -0.01282   -0.07377
  3 Au    0.02040   -0.00217   -0.01326
  4 Pd   -0.02741    0.03571   -0.02688
  5 Pd   -0.05729    0.02016    0.00226
  6 Pd    0.07119   -0.05084    0.09441
  7 Pd    0.04670   -0.02976    0.11129
  8 Pd   -0.01118   -0.02554   -0.10785
  9 Pd    0.02946   -0.00218   -0.11374
 10 Pd   -0.01094    0.03149   -0.02926
 11 Pd   -0.04017   -0.00564   -0.06757
 12 Pd    0.01428   -0.01841    0.03739
 13 Pd   -0.00059   -0.04355    0.09769
 14 Pd   -0.02950   -0.04469    0.04925
 15 Pd    0.02122    0.02158   -0.04443
 16 Pd   -0.00635   -0.08311   -0.03574
 17 Pd    0.04072    0.04932   -0.06547
 18 Pd    0.01317   -0.03654    0.01393
 19 Pd   -0.00981   -0.00865    0.04529
 20 Au    0.01079    0.02930    0.07449
 21 Pd   -0.02513   -0.04213   -0.01091
 22 Au   -0.09837    0.08461   -0.04187
 23 Pd   -0.01993    0.01271   -0.09569
 24 Pd    0.01359    0.02468    0.12546
 25 Au    0.06324   -0.05029    0.04654
 26 Au    0.03911   -0.00210   -0.04633
 27 Pd   -0.02435   -0.00771    0.03128
 28 Au    0.00032   -0.01162   -0.05934
 29 Pd   -0.02572    0.03436   -0.02424
 30 Pd   -0.07689   -0.03388    0.03298
 31 Pd    0.03880    0.04057   -0.03091
 32 Pd    0.00272    0.01148    0.00737
 33 Pd   -0.00408   -0.00488   -0.00641
 34 Pd   -0.00164    0.02041   -0.08404
 35 Pd   -0.04639    0.03731    0.00385
 36 Pd    0.03505    0.01517    0.08274
 37 Pd    0.02016   -0.00775    0.01434
 38 Au   -0.01226    0.02707   -0.00098
 39 Pd    0.00279    0.01398    0.05612
 40 Pd   -0.03532   -0.03578   -0.07076
 41 Pd    0.04633    0.03803    0.01080
 42 Pd    0.03570    0.02506    0.01420
 43 Au   -0.01541   -0.01007    0.11284
 44 Pd    0.03258   -0.00459   -0.04227
 45 Pd    0.02878   -0.02048   -0.04165
 46 Au   -0.02461    0.00025   -0.05466
 47 Pd    0.01709    0.02989   -0.11632

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282565    0.004324   10.101728    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.050737    2.215550   10.118087    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.637574    4.005776   10.743925    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.802482    1.840742   10.742867    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.288858    3.676250   11.597882    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.512506    1.484962   11.615436    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959610    3.305796   12.501843    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163899    1.122579   12.492941    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704397    2.920153   13.295017    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895728    0.735121   13.304366    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381603    2.580000   14.095936    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588050    0.375876   14.116685    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069924    2.205889   14.908072    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278502    0.024874   14.902128    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778665    1.846051   15.736931    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.563388    4.026972   15.723498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501141    1.467025   16.527067    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308193    3.629924   16.526570    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190879    1.108198   17.404033    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991041    3.296285   17.399542    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.852834    0.762808   18.268446    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688974    2.961156   18.159387    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.560167    0.412908   19.021327    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371380    2.579451   18.914453    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.847814    4.402394   10.101699    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.705765    6.587850    9.979910    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.162949    8.399675   10.736353    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.395868    6.217652   10.854633    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.864779    8.062405   11.554034    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.040966    5.832645   11.603888    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.556871    7.709764   12.492665    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743576    5.493374   12.481129    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295317    7.322516   13.275874    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495378    5.109176   13.281520    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.958961    6.955172   14.102505    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191626    4.752466   14.094577    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654533    6.591714   14.897046    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868256    4.391367   14.911300    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.387248    6.226546   15.732271    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172778    8.455636   15.727847    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.115301    5.841655   16.534035    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883593    8.041982   16.522241    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771706    5.460704   17.412646    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.573283    7.684395   17.514227    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468162    5.095173   18.176918    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.300942    7.334208   18.185050    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.172897    4.763787   19.002427    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.971811    6.955997   18.913983    ( 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 07:41:38  -139.140775  -2.18
iter:   2 07:42:58  -139.074718  -3.03  -2.68
iter:   3 07:44:19  -139.212229c -3.44  -2.85
iter:   4 07:45:39  -139.039716c -3.77  -2.60
iter:   5 07:46:59  -139.030544c -4.23  -3.00
iter:   6 07:48:18  -139.028295c -4.43  -3.14
iter:   7 07:49:38  -139.027755c -4.64  -3.24
iter:   8 07:50:57  -139.027683c -4.83  -3.38
iter:   9 07:52:17  -139.028697c -5.21  -3.51
iter:  10 07:53:37  -139.028886c -5.14  -3.50
iter:  11 07:54:57  -139.027030c -5.44  -3.47
iter:  12 07:56:17  -139.026160c -5.55  -3.70
iter:  13 07:57:26  -139.026260c -5.94  -3.87
iter:  14 07:58:32  -139.025940c -6.21  -3.96
iter:  15 07:59:39  -139.026005c -6.22  -4.07c
iter:  16 08:00:45  -139.025866c -6.38  -4.11c
iter:  17 08:01:39  -139.025877c -6.67  -4.11c
iter:  18 08:02:34  -139.025798c -6.96  -4.29c
iter:  19 08:03:28  -139.025886c -7.06  -4.40c
iter:  20 08:04:22  -139.025862c -7.21  -4.48c
iter:  21 08:05:17  -139.025934c -7.38  -4.58c
iter:  22 08:06:18  -139.025928c -7.71c -4.67c

Converged after 22 iterations.

Dipole moment: (-157.674249, -0.518867, -0.046183) |e|*Ang

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

Kinetic:       -247.687914
Potential:      +40.312744
External:        +0.000000
XC:             +73.040474
Entropy (-ST):   -2.633930
Local:           -3.374266
--------------------------
Free energy:   -140.342893
Extrapolated:  -139.025928

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44182    1.50161
  0   358     -0.42128    1.42090
  0   359     -0.40030    1.33090
  0   360     -0.35960    1.13943

  1   357     -0.36782    1.17948
  1   358     -0.34941    1.08915
  1   359     -0.34021    1.04339
  1   360     -0.31756    0.93027


Fermi level: -0.33153

No gap

Forces in eV/Ang:
  0 Pd    0.00239   -0.01276    0.04238
  1 Pd    0.02771   -0.01853    0.01645
  2 Au   -0.02863   -0.00316   -0.02412
  3 Au   -0.00353   -0.01630   -0.00922
  4 Pd   -0.01628   -0.00294    0.05186
  5 Pd   -0.01869   -0.01194    0.02606
  6 Pd    0.02335    0.01912    0.06070
  7 Pd   -0.01420   -0.06491    0.08385
  8 Pd   -0.01950    0.01937   -0.03879
  9 Pd    0.01272   -0.02513   -0.04301
 10 Pd   -0.00873   -0.04308   -0.01273
 11 Pd   -0.02001   -0.01139   -0.04942
 12 Pd    0.02358   -0.02939    0.05616
 13 Pd   -0.02187   -0.03772    0.06127
 14 Pd    0.01314   -0.03496   -0.03459
 15 Pd    0.02693   -0.05215   -0.03196
 16 Pd   -0.00436   -0.01409   -0.04964
 17 Pd   -0.02876    0.01379   -0.03593
 18 Pd   -0.00713   -0.02086    0.00323
 19 Pd   -0.02780    0.00831    0.02563
 20 Au   -0.03204   -0.00537    0.02595
 21 Pd   -0.01231   -0.00050   -0.00009
 22 Au   -0.02787    0.02735   -0.00692
 23 Pd   -0.00224   -0.00922   -0.01119
 24 Pd    0.02348   -0.00385   -0.00145
 25 Au    0.01444   -0.02305    0.02918
 26 Au    0.01612    0.01425    0.01063
 27 Pd   -0.01829    0.03065   -0.00686
 28 Au    0.02776   -0.02938   -0.03373
 29 Pd    0.01615    0.02799    0.03484
 30 Pd   -0.02414   -0.01230    0.05788
 31 Pd    0.05122    0.03188    0.04618
 32 Pd   -0.03892    0.04159    0.01489
 33 Pd   -0.04316    0.03371   -0.01878
 34 Pd    0.03837    0.02453   -0.02770
 35 Pd   -0.00854    0.02741   -0.05582
 36 Pd   -0.00699    0.01677    0.05969
 37 Pd    0.04223    0.01268    0.01486
 38 Au   -0.01570    0.04007   -0.01075
 39 Pd    0.06409   -0.02535    0.00375
 40 Pd   -0.00536    0.02817   -0.07172
 41 Pd   -0.00875    0.01176   -0.03893
 42 Pd    0.01288    0.02888   -0.03872
 43 Au   -0.01749    0.01291    0.04443
 44 Pd    0.03236    0.02531   -0.02109
 45 Pd    0.00756   -0.01194   -0.00680
 46 Au    0.00007    0.00604   -0.03879
 47 Pd    0.00537    0.01744   -0.00244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282362    0.002753   10.120779    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.051032    2.215190   10.136292    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.638282    4.003364   10.732228    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.803460    1.838043   10.735613    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286181    3.678315   11.599573    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.510019    1.486363   11.616669    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963958    3.306398   12.516398    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163408    1.116007   12.509679    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703252    2.920710   13.286076    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898683    0.731445   13.294821    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380085    2.577914   14.092553    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584022    0.374790   14.109268    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072584    2.203048   14.916010    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275313    0.020316   14.913366    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777547    1.841290   15.736607    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565284    4.021917   15.717495    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501531    1.461415   16.518048    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309172    3.630729   16.517300    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191436    1.104787   17.407435    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989153    3.296925   17.406279    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.846528    0.766182   18.280740    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686101    2.961842   18.155273    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.549785    0.423950   19.018797    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369233    2.580125   18.900080    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.849103    4.403572   10.116109    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.714062    6.581703    9.983753    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.166422    8.399358   10.729740    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393304    6.219449   10.858662    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.865628    8.059950   11.540466    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.038631    5.835122   11.604235    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550283    7.707908   12.503809    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749578    5.497926   12.486808    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292972    7.327963   13.276469    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490188    5.110381   13.278061    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.961715    6.958604   14.095071    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190679    4.755437   14.087654    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654965    6.594179   14.906510    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873231    4.391753   14.913910    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.384094    6.232641   15.732942    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.179803    8.455701   15.730593    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.116600    5.841096   16.521416    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885723    8.044034   16.516190    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775111    5.461533   17.411859    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.572064    7.684313   17.535692    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471891    5.095113   18.170399    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.304462    7.332110   18.181153    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.171359    4.764708   18.994065    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.972966    6.958856   18.899710    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:07:59  -139.270626  -2.65
iter:   2 08:09:07  -140.771213  -2.78  -2.57
iter:   3 08:10:15  -139.121086  -3.14  -2.13
iter:   4 08:11:23  -139.052917  -4.10  -2.80
iter:   5 08:12:32  -139.043692c -4.69  -3.11
iter:   6 08:13:40  -139.041097c -4.80  -3.27
iter:   7 08:14:48  -139.040670c -5.11  -3.42
iter:   8 08:15:56  -139.040749c -5.13  -3.54
iter:   9 08:17:05  -139.040732c -5.65  -3.71
iter:  10 08:18:13  -139.041448c -5.69  -3.81
iter:  11 08:19:21  -139.040538c -5.87  -3.65
iter:  12 08:20:30  -139.040346c -6.10  -3.96
iter:  13 08:21:39  -139.040158c -6.41  -4.15c
iter:  14 08:22:48  -139.040127c -6.54  -4.25c
iter:  15 08:23:55  -139.040072c -6.79  -4.35c
iter:  16 08:24:58  -139.040102c -7.00  -4.43c
iter:  17 08:26:04  -139.040128c -7.30  -4.48c
iter:  18 08:27:10  -139.040177c -7.38  -4.55c
iter:  19 08:28:17  -139.040148c -7.69c -4.58c

Converged after 19 iterations.

Dipole moment: (-157.486899, -0.321977, -0.045577) |e|*Ang

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

Kinetic:       -246.622754
Potential:      +39.414157
External:        +0.000000
XC:             +72.843897
Entropy (-ST):   -2.629509
Local:           -3.360693
--------------------------
Free energy:   -140.354903
Extrapolated:  -139.040148

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44526    1.50317
  0   358     -0.42362    1.41806
  0   359     -0.40239    1.32675
  0   360     -0.36218    1.13727

  1   357     -0.37034    1.17707
  1   358     -0.35193    1.08669
  1   359     -0.34279    1.04120
  1   360     -0.31952    0.92501


Fermi level: -0.33455

No gap

Forces in eV/Ang:
  0 Pd    0.01100    0.00026   -0.00395
  1 Pd    0.02318   -0.02136   -0.01282
  2 Au   -0.01424   -0.01802    0.00224
  3 Au   -0.00249    0.00184   -0.00304
  4 Pd   -0.00427   -0.02401    0.05150
  5 Pd   -0.00210   -0.01721    0.01747
  6 Pd   -0.00185    0.01145   -0.00448
  7 Pd   -0.01249   -0.02524    0.02256
  8 Pd   -0.01511    0.01673   -0.00340
  9 Pd   -0.00255   -0.00486   -0.00103
 10 Pd   -0.00121   -0.03514   -0.00115
 11 Pd   -0.00711   -0.00068   -0.02689
 12 Pd    0.01524   -0.02184    0.02772
 13 Pd   -0.01004   -0.01828    0.03881
 14 Pd    0.01874   -0.00852   -0.04296
 15 Pd    0.02547   -0.03610   -0.01714
 16 Pd   -0.01268    0.00458   -0.01220
 17 Pd   -0.03756    0.01062   -0.02134
 18 Pd   -0.01464   -0.00954   -0.00652
 19 Pd   -0.01461    0.01151   -0.00508
 20 Au   -0.03151   -0.00950   -0.00695
 21 Pd   -0.00205    0.01997   -0.00540
 22 Au    0.00094   -0.00255   -0.00151
 23 Pd    0.00268   -0.00893    0.02897
 24 Pd    0.01362   -0.01706   -0.03517
 25 Au   -0.01117   -0.00009    0.01031
 26 Au   -0.01048    0.00573    0.02333
 27 Pd    0.01105    0.02551   -0.01102
 28 Au    0.04237   -0.03253   -0.01637
 29 Pd    0.02850    0.01476    0.03720
 30 Pd   -0.00164    0.00336    0.02817
 31 Pd    0.01872    0.01308    0.03649
 32 Pd   -0.03011    0.01590    0.02310
 33 Pd   -0.01957    0.02719    0.01303
 34 Pd    0.03021    0.00576   -0.01127
 35 Pd   -0.01747    0.02276   -0.01560
 36 Pd   -0.00737    0.00045    0.04266
 37 Pd    0.02645    0.01035    0.01783
 38 Au   -0.00203    0.00258   -0.03510
 39 Pd    0.04087   -0.02632   -0.01913
 40 Pd   -0.00365    0.03069   -0.03536
 41 Pd   -0.01359    0.00898   -0.01299
 42 Pd   -0.00012    0.01957   -0.04296
 43 Au   -0.02818    0.02793    0.01468
 44 Pd    0.00959    0.01481   -0.00274
 45 Pd   -0.00019    0.00097    0.01072
 46 Au    0.00914    0.00981   -0.02217
 47 Pd    0.00053    0.00592    0.03480

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283580    0.002540   10.124328    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.053838    2.212466   10.138932    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.636768    4.000962   10.730585    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.803299    1.837118   10.734525    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284900    3.675798   11.606195    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.508894    1.484731   11.619082    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964771    3.307446   12.518501    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162359    1.111861   12.515371    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701342    2.922871   13.282839    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899107    0.729854   13.291403    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379693    2.573643   14.091391    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582252    0.374348   14.104068    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074889    2.200166   14.921171    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273376    0.016822   14.921228    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779405    1.839236   15.732361    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568887    4.017073   15.714482    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499865    1.460251   16.515319    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305073    3.632565   16.512831    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189657    1.102727   17.407179    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987150    3.298497   17.406785    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.842038    0.765834   18.282106    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685110    2.964163   18.153506    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.547331    0.426052   19.017578    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369087    2.579202   18.900552    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.851068    4.401860   10.115107    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.714666    6.580084    9.986034    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.166557    8.400277   10.731955    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393916    6.222602   10.858393    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.870088    8.056172   11.536003    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.041591    5.837759   11.608904    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548595    7.707702   12.509237    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753340    5.500194   12.491783    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289349    7.331157   13.278814    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486543    5.113518   13.278465    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965664    6.960132   14.091340    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188465    4.758549   14.084564    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654789    6.594813   14.914203    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877116    4.392903   14.917017    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.382688    6.234299   15.729812    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185902    8.452576   15.729321    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.116120    5.844308   16.514910    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884764    8.046145   16.514226    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775935    5.463982   17.406410    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.568591    7.687614   17.541360    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473891    5.096985   18.168346    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.305019    7.331625   18.181305    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.172084    4.766189   18.989329    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973307    6.960285   18.900761    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:29:55  -139.216037  -3.12
iter:   2 08:31:02  -140.081667  -3.00  -2.66
iter:   3 08:32:08  -139.161722  -3.29  -2.24
iter:   4 08:33:15  -139.052752  -4.23  -2.73
iter:   5 08:34:21  -139.047336c -5.17  -3.25
iter:   6 08:35:29  -139.045462c -5.19  -3.44
iter:   7 08:36:36  -139.045329c -5.63  -3.64
iter:   8 08:37:42  -139.045277c -5.56  -3.74
iter:   9 08:38:49  -139.045298c -6.19  -3.93
iter:  10 08:39:56  -139.045231c -6.26  -4.02c
iter:  11 08:41:03  -139.045665c -6.30  -4.10c
iter:  12 08:42:10  -139.045164c -6.60  -3.93
iter:  13 08:43:16  -139.045169c -6.94  -4.29c
iter:  14 08:44:22  -139.045081c -7.15  -4.42c
iter:  15 08:45:30  -139.045092c -7.13  -4.50c
iter:  16 08:46:37  -139.045071c -7.41c -4.70c

Converged after 16 iterations.

Dipole moment: (-157.292841, -0.196878, -0.044782) |e|*Ang

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

Kinetic:       -245.866765
Potential:      +38.756035
External:        +0.000000
XC:             +72.746015
Entropy (-ST):   -2.630519
Local:           -3.365098
--------------------------
Free energy:   -140.360331
Extrapolated:  -139.045071

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44533    1.50350
  0   358     -0.42397    1.41958
  0   359     -0.40214    1.32575
  0   360     -0.36198    1.13641

  1   357     -0.37045    1.17770
  1   358     -0.35208    1.08753
  1   359     -0.34213    1.03796
  1   360     -0.31926    0.92379


Fermi level: -0.33453

No gap

Forces in eV/Ang:
  0 Pd    0.00167    0.00146    0.00676
  1 Pd    0.00518   -0.00836    0.01069
  2 Au    0.01084   -0.00471    0.01318
  3 Au    0.00536   -0.01195    0.00413
  4 Pd    0.00191   -0.00914    0.03242
  5 Pd   -0.00117   -0.01338    0.00186
  6 Pd   -0.00705    0.00751    0.00287
  7 Pd   -0.00299   -0.00219    0.01720
  8 Pd   -0.00966    0.00509   -0.00349
  9 Pd    0.00097    0.00334   -0.00363
 10 Pd    0.00355   -0.01573    0.00237
 11 Pd   -0.00475   -0.00085   -0.01205
 12 Pd    0.00493   -0.00214    0.00414
 13 Pd   -0.00343   -0.00187    0.02433
 14 Pd    0.00512    0.00257   -0.01725
 15 Pd    0.01337   -0.01625   -0.00806
 16 Pd   -0.01172    0.00942    0.00390
 17 Pd   -0.01465   -0.00370   -0.01284
 18 Pd   -0.01104    0.00294   -0.00574
 19 Pd   -0.00371    0.00215   -0.01576
 20 Au   -0.00886    0.00624   -0.01869
 21 Pd   -0.00575    0.01080   -0.01626
 22 Au   -0.01192    0.00578   -0.00094
 23 Pd   -0.00137   -0.00100    0.00173
 24 Pd    0.00427   -0.00700   -0.00178
 25 Au   -0.00063   -0.00231    0.00688
 26 Au    0.00654   -0.00447    0.02421
 27 Pd    0.01027   -0.00576    0.01059
 28 Au    0.00980   -0.00273   -0.01834
 29 Pd    0.01620   -0.00113    0.02161
 30 Pd    0.00577    0.00248    0.01510
 31 Pd    0.00349   -0.00839    0.00879
 32 Pd   -0.00902    0.00443    0.00774
 33 Pd   -0.00537    0.00498   -0.00319
 34 Pd    0.01432    0.00324   -0.01105
 35 Pd    0.00034   -0.00156   -0.00089
 36 Pd   -0.00163    0.00329    0.02340
 37 Pd   -0.00091   -0.00594    0.00019
 38 Au    0.00034   -0.00235    0.00483
 39 Pd    0.01217   -0.00987   -0.01082
 40 Pd    0.00069    0.01772   -0.01418
 41 Pd   -0.01346    0.00883    0.00316
 42 Pd   -0.00176    0.01153   -0.02063
 43 Au   -0.00260    0.00300    0.01110
 44 Pd   -0.00340    0.01217   -0.01229
 45 Pd   -0.01300    0.00308   -0.00676
 46 Au    0.00712    0.00405   -0.02544
 47 Pd    0.00367    0.00560    0.00542

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    31.486    31.485   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    130.891   130.891   1.3% ||
Hamiltonian:                                20.412     0.117   0.0% |
 Atomic:                                     2.320     0.845   0.0% |
  XC Correction:                             1.475     1.475   0.0% |
 Calculate atomic Hamiltonians:             12.407    12.407   0.1% |
 Communicate:                                0.046     0.046   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.081     0.081   0.0% |
 XC 3D grid:                                 5.440     5.440   0.1% |
LCAO initialization:                       152.157     0.406   0.0% |
 LCAO eigensolver:                          10.437     0.002   0.0% |
  Calculate projections:                     0.045     0.045   0.0% |
  DenseAtomicCorrection:                     0.052     0.052   0.0% |
  Distribute overlap matrix:                 3.398     3.398   0.0% |
  Orbital Layouts:                           0.496     0.496   0.0% |
  Potential matrix:                          6.381     6.381   0.1% |
  Sum over cells:                            0.064     0.064   0.0% |
 LCAO to grid:                             138.879   138.879   1.4% ||
 Set positions (LCAO WFS):                   2.435     1.292   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.805     0.805   0.0% |
  ST tci:                                    0.270     0.270   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.838     0.838   0.0% |
Redistribute:                                0.057     0.057   0.0% |
SCF-cycle:                                9849.873    63.171   0.6% |
 Davidson:                                8568.659  1575.828  15.4% |-----|
  Apply H:                                 916.518   896.884   8.8% |---|
   HMM T:                                   19.635    19.635   0.2% |
  Subspace diag:                          1504.090     0.041   0.0% |
   calc_h_matrix:                         1144.093   235.369   2.3% ||
    Apply H:                               908.724   888.463   8.7% |--|
     HMM T:                                 20.261    20.261   0.2% |
   diagonalize:                             24.085    24.085   0.2% |
   rotate_psi:                             335.871   335.871   3.3% ||
  calc. matrices:                         3239.470  1416.545  13.8% |-----|
   Apply H:                               1822.925  1783.942  17.4% |------|
    HMM T:                                  38.983    38.983   0.4% |
  diagonalize:                             716.958   716.958   7.0% |--|
  rotate_psi:                              615.794   615.794   6.0% |-|
 Density:                                  785.996     0.009   0.0% |
  Atomic density matrices:                   2.014     2.014   0.0% |
  Mix:                                     310.497   310.497   3.0% ||
  Multipole moments:                         0.141     0.141   0.0% |
  Pseudo density:                          473.336   473.328   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              401.148     2.217   0.0% |
  Atomic:                                   48.501    17.800   0.2% |
   XC Correction:                           30.701    30.701   0.3% |
  Calculate atomic Hamiltonians:           244.662   244.662   2.4% ||
  Communicate:                               0.236     0.236   0.0% |
  Poisson:                                   1.235     1.235   0.0% |
  XC 3D grid:                              104.296   104.296   1.0% |
 Orthonormalize:                            30.899     0.003   0.0% |
  calc_s_matrix:                             5.417     5.417   0.1% |
  inverse-cholesky:                          0.391     0.391   0.0% |
  projections:                              17.027    17.027   0.2% |
  rotate_psi_s:                              8.061     8.061   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      50.939    50.939   0.5% |
-------------------------------------------------------------------
Total:                                             10236.655 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 08:46:52 2023
