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

User:   lacmarco@node026.cluster
Date:   Thu Mar 23 08:42:38 2023
Arch:   x86_64
Pid:    49222
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.83 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 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 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 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 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 08:46:22  -176.877427
iter:   2 08:47:39  -164.973759  -1.32  -1.21
iter:   3 08:48:56  -164.197014  -1.46  -1.27
iter:   4 08:50:12  -192.308422  -0.84  -1.29
iter:   5 08:51:29  -158.958759  -0.71  -1.28
iter:   6 08:52:45  -144.354489  -1.75  -1.71
iter:   7 08:53:53  -139.347861  -1.76  -1.80
iter:   8 08:55:02  -139.614769  -2.44  -1.83
iter:   9 08:56:12  -138.734407  -2.07  -1.89
iter:  10 08:57:21  -137.352218  -2.58  -2.00
iter:  11 08:58:31  -137.124205  -2.71  -2.10
iter:  12 08:59:40  -137.022581c -3.25  -2.20
iter:  13 09:00:48  -136.886205c -3.09  -2.26
iter:  14 09:01:57  -136.878112c -3.21  -2.44
iter:  15 09:03:02  -136.816726c -3.47  -2.48
iter:  16 09:04:08  -136.925267c -3.86  -2.67
iter:  17 09:05:24  -136.808411c -4.03  -2.53
iter:  18 09:06:38  -136.783023c -3.95  -2.74
iter:  19 09:07:51  -136.780227c -4.20  -2.89
iter:  20 09:09:04  -136.777571c -4.45  -2.95
iter:  21 09:10:18  -136.778482c -5.00  -3.02
iter:  22 09:11:32  -136.779271c -5.09  -3.07
iter:  23 09:12:47  -136.787681c -4.71  -3.12
iter:  24 09:14:02  -136.777592c -5.03  -3.12
iter:  25 09:15:17  -136.777535c -5.58  -3.47
iter:  26 09:16:32  -136.776970c -6.07  -3.68
iter:  27 09:17:47  -136.776710c -5.61  -3.82
iter:  28 09:19:01  -136.776309c -6.28  -3.99
iter:  29 09:20:17  -136.776480c -6.59  -4.07c
iter:  30 09:21:31  -136.776112c -6.74  -4.10c
iter:  31 09:22:47  -136.776142c -7.20  -4.26c
iter:  32 09:24:02  -136.776047c -7.23  -4.34c
iter:  33 09:25:17  -136.776028c -7.29  -4.44c
iter:  34 09:26:32  -136.775994c -7.40c -4.61c

Converged after 34 iterations.

Dipole moment: (-155.660491, 1.911667, -0.002800) |e|*Ang

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

Kinetic:       -224.434295
Potential:      +27.593466
External:        +0.000000
XC:             +64.578114
Entropy (-ST):   -2.561037
Local:           -3.232761
--------------------------
Free energy:   -138.056513
Extrapolated:  -136.775994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38558    1.51990
  0   355     -0.37646    1.48587
  0   356     -0.36078    1.42370
  0   357     -0.32950    1.28747

  1   354     -0.33362    1.30626
  1   355     -0.31407    1.21522
  1   356     -0.28553    1.07582
  1   357     -0.27854    1.04099


Fermi level: -0.27034

No gap

Forces in eV/Ang:
  0 Pd    0.17372   -0.05768    0.29384
  1 Pd    0.20521   -0.09817    0.36897
  2 Pd   -0.10597    0.09138   -0.14013
  3 Pd   -0.22917    0.01014   -0.06619
  4 Au    0.21089    0.26024   -0.85547
  5 Au   -0.10082   -0.31244   -0.96408
  6 Pd   -0.04212    0.02910   -0.07821
  7 Pd    0.25164    0.02744   -0.31740
  8 Au   -0.38540    0.10951    0.07834
  9 Pd    0.08079    0.03872   -0.16341
 10 Au    0.16717    0.17063    0.53250
 11 Pd   -0.21295   -0.27699    0.09554
 12 Pd    0.21317    0.28777   -0.03951
 13 Au   -0.27125   -0.05961    0.11458
 14 Pd   -0.05795    0.22707    0.09300
 15 Pd   -0.00236    0.09998    0.11145
 16 Pd    0.01016    0.10221    0.35565
 17 Pd    0.03915   -0.06567    0.07378
 18 Pd   -0.01072    0.07813    0.46450
 19 Pd    0.05158   -0.21918    0.17492
 20 Pd   -0.01759    0.10868    0.08986
 21 Pd    0.09953   -0.11603   -0.08338
 22 Pd   -0.01097    0.16692   -0.32640
 23 Pd   -0.14135   -0.04122   -0.44249
 24 Pd    0.01287   -0.12203    0.39763
 25 Au    0.01709   -0.05726   -0.02644
 26 Pd    0.01898    0.07193    0.03114
 27 Pd    0.04779    0.04390   -0.02959
 28 Pd   -0.22518   -0.00149   -0.18216
 29 Pd    0.11680    0.05108   -0.30210
 30 Pd   -0.15446   -0.07592   -0.10370
 31 Pd   -0.18994    0.11412    0.06995
 32 Au    0.11389   -0.22392   -0.35531
 33 Pd   -0.10032    0.21451    0.11766
 34 Pd    0.21212   -0.17231   -0.17034
 35 Pd    0.24777    0.04157    0.28074
 36 Pd    0.04610   -0.13487   -0.32141
 37 Pd   -0.19146   -0.00987   -0.17863
 38 Pd   -0.14314   -0.27749    0.15736
 39 Au    0.04016    0.12942    0.22258
 40 Pd   -0.07229   -0.23636   -0.04627
 41 Au    0.18274    0.14615    0.12918
 42 Au    0.15589   -0.24103    0.67124
 43 Pd    0.24391    0.00769    0.43812
 44 Pd   -0.00450   -0.01075   -0.10539
 45 Pd   -0.11201    0.06865    0.01696
 46 Au   -0.03181    0.02261    0.03619
 47 Pd   -0.14479    0.09043   -0.16147

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298258   -0.005768   10.029384    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096593    2.188828   10.036897    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577510    4.039987   10.805373    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.770004    1.833218   10.812767    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.301975    3.690432   11.553226    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.475618    1.434519   11.542366    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969453    3.300878   12.450339    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.203643    1.102066   12.426419    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.651974    2.942477   13.285381    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903406    0.736753   13.261206    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.400010    2.582149   14.150183    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566812    0.338741   14.106487    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.097389    2.227422   14.912369    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.253761   -0.005961   14.927778    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787126    1.854911   15.745006    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587870    4.040847   15.746851    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486715    1.475984   16.590658    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284801    3.657841   16.562471    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177407    1.107136   17.420929    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978823    3.276050   17.391972    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893569    0.743750   18.202852    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700467    2.919923   18.185529    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587009    0.383133   18.980613    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369158    2.560964   18.969004    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872545    4.385087   10.039763    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.668153    6.590210    9.997356    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180377    8.435333   10.822501    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388072    6.233884   10.816427    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848740    8.061550   11.620557    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.087752    5.868161   11.608563    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548592    7.687665   12.447790    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749857    5.508024   12.465155    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.292275    7.306424   13.242015    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.475668    5.151622   13.289312    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.994877    6.945145   14.079900    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.203256    4.767888   14.125007    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671055    6.582448   14.884179    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852112    4.396303   14.898457    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.368978    6.201746   15.751442    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.182495    8.441081   15.757964    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.068844    5.839418   16.550466    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.889532    8.076313   16.568011    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.784441    5.472510   17.441603    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588428    7.696026   17.418292    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485250    5.129096   18.183327    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269685    7.335682   18.195562    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.175298    4.765992   19.016872    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.959186    6.971419   18.997106    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:28:26  -144.925336  -1.33
iter:   2 09:29:41  -149.376506  -1.52  -1.82
iter:   3 09:30:57  -144.489864  -1.81  -1.76
iter:   4 09:32:13  -138.047128  -2.46  -1.86
iter:   5 09:33:28  -137.477635  -2.77  -2.30
iter:   6 09:34:44  -137.258236  -3.25  -2.42
iter:   7 09:35:59  -137.193130c -3.39  -2.59
iter:   8 09:37:14  -137.205177c -3.41  -2.71
iter:   9 09:38:30  -137.150337c -4.18  -2.75
iter:  10 09:39:45  -137.147218c -4.54  -2.96
iter:  11 09:40:50  -137.143476c -4.63  -3.03
iter:  12 09:41:49  -137.141728c -4.47  -3.12
iter:  13 09:42:52  -137.142036c -4.85  -3.27
iter:  14 09:43:56  -137.142607c -5.35  -3.39
iter:  15 09:44:59  -137.141478c -5.17  -3.35
iter:  16 09:46:01  -137.140529c -5.23  -3.57
iter:  17 09:46:50  -137.140602c -5.44  -3.70
iter:  18 09:47:44  -137.140300c -6.04  -3.73
iter:  19 09:48:44  -137.140039c -6.24  -3.80
iter:  20 09:50:00  -137.140278c -6.22  -3.89
iter:  21 09:51:16  -137.139716c -6.19  -3.87
iter:  22 09:52:32  -137.139796c -6.64  -4.05c
iter:  23 09:53:48  -137.139822c -6.50  -4.14c
iter:  24 09:55:04  -137.139870c -7.06  -4.30c
iter:  25 09:56:22  -137.139933c -6.79  -4.39c
iter:  26 09:57:37  -137.139878c -7.25  -4.50c
iter:  27 09:58:53  -137.139930c -7.42c -4.52c

Converged after 27 iterations.

Dipole moment: (-151.844314, 2.916656, 0.000971) |e|*Ang

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

Kinetic:       -231.119552
Potential:      +33.036614
External:        +0.000000
XC:             +65.490350
Entropy (-ST):   -2.564926
Local:           -3.264880
--------------------------
Free energy:   -138.422393
Extrapolated:  -137.139930

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39501    1.52115
  0   355     -0.37692    1.45219
  0   356     -0.36338    1.39673
  0   357     -0.34052    1.29630

  1   354     -0.33775    1.28361
  1   355     -0.31832    1.19207
  1   356     -0.29586    1.08199
  1   357     -0.28751    1.04038


Fermi level: -0.27943

No gap

Forces in eV/Ang:
  0 Pd    0.18373   -0.12427    0.05494
  1 Pd    0.16502   -0.08244    0.04834
  2 Pd   -0.00945   -0.01589    0.03667
  3 Pd   -0.02895    0.00298   -0.05994
  4 Au   -0.13199    0.04794   -0.26225
  5 Au   -0.08807    0.13990   -0.24643
  6 Pd   -0.14834    0.08337    0.03478
  7 Pd   -0.13295    0.09273    0.13650
  8 Au    0.24514   -0.07391   -0.07816
  9 Pd   -0.01055   -0.07955    0.05122
 10 Au   -0.07660   -0.00644   -0.33396
 11 Pd   -0.04046    0.11704   -0.10207
 12 Pd    0.05580   -0.05992   -0.00100
 13 Au    0.07845   -0.03130    0.01792
 14 Pd    0.01326    0.07762    0.03369
 15 Pd   -0.11965    0.04767    0.02108
 16 Pd    0.02421   -0.01319    0.00059
 17 Pd    0.12503   -0.02449    0.14691
 18 Pd    0.03940    0.00815    0.23428
 19 Pd    0.02194   -0.07171    0.16834
 20 Pd   -0.02627    0.05721    0.11801
 21 Pd    0.00362   -0.05010    0.03880
 22 Pd   -0.02038    0.08096   -0.05164
 23 Pd   -0.05949    0.03842   -0.13203
 24 Pd    0.01732   -0.06017    0.19292
 25 Au   -0.00987   -0.02504   -0.03736
 26 Pd    0.06848   -0.03048   -0.10188
 27 Pd   -0.00897    0.00816   -0.11552
 28 Pd   -0.11803    0.00371   -0.18577
 29 Pd    0.04672    0.03525   -0.24343
 30 Pd   -0.07506    0.06849   -0.01680
 31 Pd   -0.05381    0.05616   -0.05505
 32 Au    0.05022    0.00741    0.13493
 33 Pd    0.05605   -0.13530   -0.06037
 34 Pd   -0.03710    0.01644    0.04063
 35 Pd   -0.00947    0.02875   -0.09044
 36 Pd   -0.06269   -0.11110    0.12945
 37 Pd    0.01207    0.10923    0.14697
 38 Pd   -0.00116    0.03456   -0.00559
 39 Au   -0.07628   -0.01410   -0.09773
 40 Pd    0.10787   -0.02647    0.02377
 41 Au    0.11890   -0.18472   -0.03949
 42 Au   -0.03268   -0.00814    0.28959
 43 Pd    0.08732   -0.03785    0.24802
 44 Pd    0.05494   -0.01055    0.04725
 45 Pd   -0.02823    0.02043    0.04158
 46 Au   -0.03159    0.01468    0.03112
 47 Pd   -0.13722    0.07931   -0.14012

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.323534   -0.021340   10.043102    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120547    2.176972   10.051778    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573739    4.040511   10.805967    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.760883    1.833815   10.804279    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.292364    3.702500   11.501679    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.463055    1.442441   11.489848    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951544    3.311080   12.452295    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.194960    1.113290   12.433830    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.669983    2.936876   13.278505    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904265    0.728711   13.262859    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.395573    2.585763   14.125838    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.556797    0.344972   14.097335    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.109150    2.227948   14.911249    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.255759   -0.011031   14.932729    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787155    1.869503   15.751198    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574230    4.048802   15.752081    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489722    1.477090   16.599781    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299989    3.653390   16.581023    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181606    1.110051   17.459346    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982627    3.262330   17.415532    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890140    0.753011   18.218534    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703413    2.911282   18.187809    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584417    0.396571   18.966441    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358807    2.564275   18.942753    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874839    4.375150   10.071784    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.667468    6.585910    9.992443    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188633    8.433705   10.811731    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388271    6.235928   10.802563    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.829611    8.061933   11.594835    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.096029    5.873462   11.573243    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536140    7.693505   12.443243    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.738914    5.517304   12.460688    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.300875    7.301564   13.248282    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479475    5.141728   13.285455    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.996068    6.942623   14.080173    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.208490    4.772210   14.121890    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665114    6.566404   14.890688    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.848607    4.408448   14.910589    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365202    6.198603   15.754814    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.174859    8.442777   15.752540    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.079246    5.830395   16.551985    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.907680    8.059070   16.566818    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.784701    5.465449   17.491562    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.604549    7.691926   17.457597    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491371    5.127625   18.186007    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.263629    7.339749   18.200713    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.170903    4.768233   19.021326    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.939925    6.982723   18.977092    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:00:40  -140.069565  -1.84
iter:   2 10:01:55  -138.909593  -1.96  -2.01
iter:   3 10:03:10  -138.170836  -2.71  -2.22
iter:   4 10:04:49  -137.574692  -3.18  -2.25
iter:   5 10:06:15  -137.300576  -3.82  -2.46
iter:   6 10:07:39  -137.281861c -3.85  -2.87
iter:   7 10:09:04  -137.270553c -4.40  -2.93
iter:   8 10:10:31  -137.265348c -4.26  -3.07
iter:   9 10:12:00  -137.263758c -4.65  -3.20
iter:  10 10:13:20  -137.262533c -4.92  -3.32
iter:  11 10:14:38  -137.263714c -5.04  -3.51
iter:  12 10:15:54  -137.263799c -5.48  -3.58
iter:  13 10:17:10  -137.262682c -5.73  -3.48
iter:  14 10:18:26  -137.262416c -5.91  -3.77
iter:  15 10:19:41  -137.262475c -5.72  -3.88
iter:  16 10:20:58  -137.262281c -6.32  -3.98
iter:  17 10:22:14  -137.262336c -6.51  -4.07c
iter:  18 10:23:31  -137.262200c -6.60  -4.10c
iter:  19 10:24:46  -137.262247c -6.75  -3.95
iter:  20 10:26:00  -137.262135c -6.90  -4.21c
iter:  21 10:26:55  -137.262146c -7.19  -4.33c
iter:  22 10:29:08  -137.262114c -7.08  -4.41c
iter:  23 10:30:18  -137.262184c -7.42c -4.53c

Converged after 23 iterations.

Dipole moment: (-151.104658, 3.749928, 0.003035) |e|*Ang

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

Kinetic:       -235.177865
Potential:      +36.249379
External:        +0.000000
XC:             +66.190487
Entropy (-ST):   -2.555965
Local:           -3.246203
--------------------------
Free energy:   -138.540166
Extrapolated:  -137.262184

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40242    1.51857
  0   355     -0.38011    1.43241
  0   356     -0.36606    1.37360
  0   357     -0.35020    1.30344

  1   354     -0.33998    1.25637
  1   355     -0.32284    1.17467
  1   356     -0.30230    1.07368
  1   357     -0.29215    1.02305


Fermi level: -0.28754

No gap

Forces in eV/Ang:
  0 Pd    0.12011   -0.07378    0.01968
  1 Pd    0.05472   -0.06798   -0.01116
  2 Pd   -0.02097    0.02942    0.00020
  3 Pd    0.02759   -0.01180    0.02194
  4 Au   -0.04954   -0.01312   -0.13347
  5 Au   -0.01176    0.02985   -0.14017
  6 Pd   -0.03100    0.03123    0.14172
  7 Pd   -0.11858    0.02709    0.11419
  8 Au   -0.01047   -0.00091   -0.05471
  9 Pd   -0.02116    0.02278    0.00271
 10 Au    0.02813   -0.02644   -0.12007
 11 Pd    0.05576    0.04642   -0.06922
 12 Pd   -0.06102   -0.02815    0.04688
 13 Au   -0.04301    0.02472    0.05860
 14 Pd    0.02734   -0.05920    0.01148
 15 Pd    0.00871   -0.02598    0.01107
 16 Pd    0.05540   -0.04231   -0.23458
 17 Pd    0.04836   -0.03663   -0.12021
 18 Pd    0.04205   -0.04565    0.07371
 19 Pd    0.01021    0.01033    0.11479
 20 Pd    0.00365   -0.03273   -0.00784
 21 Pd   -0.03218    0.01847    0.05207
 22 Pd   -0.03661    0.00222    0.02309
 23 Pd   -0.02274    0.05600    0.06118
 24 Pd    0.03320   -0.03258    0.03457
 25 Au   -0.00608   -0.00158   -0.01645
 26 Pd    0.00470   -0.05039   -0.01642
 27 Pd   -0.01067    0.03298   -0.02788
 28 Pd    0.00318    0.02672   -0.10657
 29 Pd   -0.07331    0.04483   -0.11512
 30 Pd   -0.03747    0.05146    0.04189
 31 Pd    0.02539    0.00898    0.03432
 32 Au   -0.04893    0.01206   -0.02651
 33 Pd    0.03703   -0.00603   -0.06892
 34 Pd   -0.03628    0.04690    0.00330
 35 Pd   -0.06489   -0.03752   -0.09403
 36 Pd    0.00511    0.01037    0.10675
 37 Pd    0.06852   -0.00060    0.08566
 38 Pd    0.02790    0.00563   -0.01012
 39 Au    0.05357   -0.00585    0.06824
 40 Pd    0.03366    0.01671    0.02256
 41 Au    0.01949   -0.05016   -0.08805
 42 Au   -0.01604   -0.00206    0.18200
 43 Pd    0.00621   -0.00651    0.10112
 44 Pd    0.02967   -0.01009    0.04482
 45 Pd    0.03708    0.00321    0.00814
 46 Au    0.00089    0.03020    0.04411
 47 Pd   -0.11630    0.07910   -0.05177

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.352493   -0.038617   10.054482    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.139996    2.161549   10.060029    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.568120    4.045900   10.804716    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.758753    1.832476   10.803352    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.283792    3.708188   11.453112    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.455344    1.446444   11.438771    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939618    3.319865   12.472435    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177346    1.121868   12.449606    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.671417    2.935725   13.268841    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902457    0.729213   13.262131    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.399645    2.585258   14.104880    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.558508    0.351054   14.084891    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.107377    2.227248   14.917068    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.247480   -0.010145   14.944274    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790440    1.869254   15.756277    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570078    4.049308   15.756923    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498917    1.472594   16.573753    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313287    3.645704   16.571975    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189141    1.105530   17.489999    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986138    3.256036   17.443069    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889121    0.753162   18.224558    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701057    2.909261   18.195233    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578055    0.403980   18.960632    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349962    2.573120   18.936367    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880617    4.365273   10.093613    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666516    6.583374    9.987876    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192758    8.426654   10.805486    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387342    6.241910   10.792809    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.820103    8.065879   11.567541    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.090092    5.882494   11.539657    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.524226    7.702324   12.446308    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736176    5.523470   12.464581    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.298510    7.298952   13.243130    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485172    5.139290   13.275377    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.993653    6.946459   14.078912    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.203971    4.769008   14.110283    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664001    6.560111   14.905005    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.854934    4.413037   14.925654    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366149    6.195172   15.756397    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.179928    8.444007   15.762542    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087362    5.826673   16.555301    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.919578    8.046706   16.555185    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.784198    5.459773   17.544436    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.614415    7.689467   17.492224    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497964    5.125490   18.192317    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.265325    7.342549   18.204084    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.168957    4.773668   19.029762    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.914191    6.999432   18.960086    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:31:48  -138.729211  -2.02
iter:   2 10:32:52  -139.323492  -2.19  -2.16
iter:   3 10:34:01  -139.298579  -2.57  -2.19
iter:   4 10:35:10  -137.401900  -3.17  -2.12
iter:   5 10:36:18  -137.345822  -4.01  -2.80
iter:   6 10:37:25  -137.340409c -4.13  -2.99
iter:   7 10:38:29  -137.335713c -4.42  -3.02
iter:   8 10:39:32  -137.329583c -4.47  -3.16
iter:   9 10:40:37  -137.328689c -4.89  -3.32
iter:  10 10:41:51  -137.334794c -5.12  -3.42
iter:  11 10:42:59  -137.327985c -5.10  -3.21
iter:  12 10:44:10  -137.327663c -5.43  -3.61
iter:  13 10:45:16  -137.327633c -5.79  -3.78
iter:  14 10:46:13  -137.327456c -6.02  -3.87
iter:  15 10:47:03  -137.327443c -5.93  -3.96
iter:  16 10:47:55  -137.327397c -6.49  -4.03c
iter:  17 10:48:45  -137.327252c -6.57  -4.09c
iter:  18 10:49:32  -137.327311c -6.81  -3.96
iter:  19 10:50:18  -137.327225c -6.91  -4.18c
iter:  20 10:51:04  -137.327188c -6.94  -4.26c
iter:  21 10:51:49  -137.327218c -7.32  -4.34c
iter:  22 10:52:46  -137.327225c -7.09  -4.41c
iter:  23 10:53:46  -137.327168c -7.11  -4.50c
iter:  24 10:54:46  -137.327292c -7.24  -4.18c
iter:  25 10:55:45  -137.327245c -7.67c -4.69c

Converged after 25 iterations.

Dipole moment: (-150.712409, 4.500593, 0.004568) |e|*Ang

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

Kinetic:       -239.625848
Potential:      +39.873779
External:        +0.000000
XC:             +66.931907
Entropy (-ST):   -2.543725
Local:           -3.235219
--------------------------
Free energy:   -138.599108
Extrapolated:  -137.327245

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41105    1.51080
  0   355     -0.38817    1.42143
  0   356     -0.37400    1.36147
  0   357     -0.36155    1.30615

  1   354     -0.34745    1.24097
  1   355     -0.33260    1.16988
  1   356     -0.31192    1.06804
  1   357     -0.29955    1.00632


Fermi level: -0.29829

No gap

Forces in eV/Ang:
  0 Pd    0.02517    0.00385   -0.01372
  1 Pd   -0.01840   -0.03074    0.01306
  2 Pd   -0.00473    0.03260   -0.03318
  3 Pd    0.03335   -0.01100    0.02932
  4 Au    0.03655   -0.06134   -0.04648
  5 Au    0.05133   -0.01781   -0.05596
  6 Pd   -0.02356    0.00714    0.06116
  7 Pd   -0.03820   -0.00475    0.01501
  8 Au   -0.03176    0.02219    0.01408
  9 Pd   -0.04420    0.01952    0.00899
 10 Au   -0.03157    0.02784   -0.09507
 11 Pd    0.02292    0.01076   -0.09416
 12 Pd   -0.01953   -0.03217    0.08830
 13 Au    0.05487   -0.05362    0.05650
 14 Pd    0.01644   -0.05595   -0.01567
 15 Pd    0.05058   -0.03425   -0.00234
 16 Pd    0.00330    0.00119   -0.05463
 17 Pd    0.00388   -0.00318   -0.06598
 18 Pd   -0.01475   -0.01666    0.00250
 19 Pd   -0.01147    0.03966    0.04841
 20 Pd    0.03534   -0.01363   -0.01645
 21 Pd    0.01240   -0.00508    0.01966
 22 Pd   -0.01819   -0.01021   -0.02261
 23 Pd   -0.00579    0.01602    0.02321
 24 Pd   -0.00132   -0.01766   -0.02637
 25 Au   -0.00198    0.02478    0.00483
 26 Pd   -0.00152   -0.00693    0.02058
 27 Pd   -0.03127   -0.01502   -0.01235
 28 Pd    0.06062    0.00447   -0.02394
 29 Pd   -0.04753   -0.01298   -0.01031
 30 Pd   -0.02244    0.01631    0.03308
 31 Pd    0.01031    0.02865    0.06532
 32 Au   -0.05735    0.06308    0.01954
 33 Pd   -0.01274    0.02174   -0.02042
 34 Pd   -0.03946    0.01370   -0.05481
 35 Pd   -0.01914    0.01322   -0.06083
 36 Pd    0.04264    0.01513    0.06121
 37 Pd    0.02841   -0.02484    0.07701
 38 Pd    0.03730    0.01633   -0.02282
 39 Au    0.00337   -0.01877   -0.00644
 40 Pd   -0.00695   -0.01948   -0.02455
 41 Au    0.02937    0.01337   -0.02312
 42 Au   -0.00194    0.03583    0.06640
 43 Pd   -0.04468    0.00552    0.01977
 44 Pd    0.02371   -0.01052    0.01431
 45 Pd    0.00089   -0.02824    0.01487
 46 Au   -0.00520   -0.00105    0.00881
 47 Pd   -0.02981    0.05555    0.03489

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.366719   -0.044519   10.057815    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.145784    2.151807   10.066446    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565351    4.051961   10.799681    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.761150    1.830733   10.805948    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.285838    3.703357   11.426404    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.458589    1.445311   11.409782    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931194    3.324350   12.485997    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167152    1.124811   12.455908    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.668720    2.938015   13.267596    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896305    0.731143   13.262982    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.396320    2.589658   14.084983    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.560440    0.354200   14.068119    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.106085    2.223421   14.930270    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.252336   -0.017841   14.955720    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793392    1.863808   15.756403    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574246    4.045951   15.758713    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502133    1.471926   16.561393    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319105    3.642612   16.562990    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189582    1.102605   17.503744    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986058    3.257691   17.459860    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893186    0.752656   18.225900    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702663    2.906812   18.199902    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573621    0.406438   18.953741    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.345380    2.577880   18.933869    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882241    4.358913   10.100287    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.665960    6.585434    9.986714    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.194614    8.423846   10.805465    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383015    6.241782   10.786950    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.823110    8.067554   11.553846    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083332    5.883825   11.524798    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.516331    7.707328   12.450823    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.735189    5.530248   12.474043    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.291394    7.305723   13.244349    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485162    5.140923   13.269807    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.988305    6.948645   14.070859    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.201346    4.770532   14.099310    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668877    6.558383   14.917036    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859600    4.412253   14.940960    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370679    6.195508   15.754465    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.180928    8.442277   15.764165    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089576    5.821533   16.552934    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.929112    8.043629   16.549172    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.784176    5.461782   17.574371    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.613346    7.689116   17.509380    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.503570    5.123323   18.195971    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.264956    7.340090   18.207593    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.167177    4.775253   19.033744    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.900931    7.012772   18.957703    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:57:14  -137.726345  -2.50
iter:   2 10:58:17  -137.713648  -2.75  -2.45
iter:   3 10:59:19  -137.576449c -3.40  -2.55
iter:   4 11:00:21  -137.370935c -3.92  -2.55
iter:   5 11:01:24  -137.355521c -4.63  -3.03
iter:   6 11:02:26  -137.351619c -4.55  -3.22
iter:   7 11:03:28  -137.350244c -4.98  -3.38
iter:   8 11:04:30  -137.349547c -5.13  -3.51
iter:   9 11:05:35  -137.349462c -5.50  -3.62
iter:  10 11:06:38  -137.350961c -5.49  -3.69
iter:  11 11:07:41  -137.349590c -5.71  -3.47
iter:  12 11:08:44  -137.349108c -5.93  -3.88
iter:  13 11:09:51  -137.349105c -6.36  -4.05c
iter:  14 11:10:54  -137.349033c -6.54  -4.15c
iter:  15 11:12:06  -137.349003c -6.54  -4.25c
iter:  16 11:13:12  -137.348915c -6.84  -4.36c
iter:  17 11:14:13  -137.349023c -7.08  -4.33c
iter:  18 11:15:06  -137.348884c -7.25  -4.39c
iter:  19 11:16:01  -137.348929c -7.52c -4.57c

Converged after 19 iterations.

Dipole moment: (-150.271802, 5.235620, 0.004556) |e|*Ang

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

Kinetic:       -241.666200
Potential:      +41.511880
External:        +0.000000
XC:             +67.309187
Entropy (-ST):   -2.536145
Local:           -3.235723
--------------------------
Free energy:   -138.617001
Extrapolated:  -137.348929

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41696    1.50782
  0   355     -0.39544    1.42368
  0   356     -0.38121    1.36360
  0   357     -0.36886    1.30885

  1   354     -0.35347    1.23768
  1   355     -0.33895    1.16810
  1   356     -0.31882    1.06894
  1   357     -0.30435    0.99675


Fermi level: -0.30501

No gap

Forces in eV/Ang:
  0 Pd   -0.00979    0.01874   -0.03797
  1 Pd   -0.01130   -0.01468   -0.00485
  2 Pd    0.00611   -0.00263   -0.00820
  3 Pd    0.02301    0.00317    0.03552
  4 Au    0.00914   -0.02317   -0.01591
  5 Au    0.02961    0.00916   -0.02438
  6 Pd    0.02117   -0.01349    0.00648
  7 Pd    0.01096   -0.02237   -0.00201
  8 Au   -0.03650    0.02421   -0.00563
  9 Pd   -0.02206    0.02137   -0.01057
 10 Au   -0.00585   -0.01284   -0.02129
 11 Pd    0.01660   -0.00639   -0.03314
 12 Pd   -0.02888   -0.00583    0.05365
 13 Au   -0.00593    0.02271    0.02594
 14 Pd    0.00732   -0.03442    0.00039
 15 Pd    0.03581   -0.01180    0.01446
 16 Pd    0.00969    0.01297   -0.01797
 17 Pd   -0.02504    0.00100   -0.02934
 18 Pd   -0.01592   -0.00719   -0.01235
 19 Pd    0.00440    0.01684    0.02177
 20 Pd    0.00308    0.00716   -0.03987
 21 Pd    0.00233    0.01574   -0.00991
 22 Pd    0.00357   -0.01517   -0.00197
 23 Pd    0.01036   -0.01375    0.00809
 24 Pd   -0.01588   -0.00388   -0.01302
 25 Au   -0.00684    0.02192    0.01235
 26 Pd    0.00945   -0.00636    0.03779
 27 Pd   -0.00870   -0.02879    0.02222
 28 Pd    0.02076   -0.00378    0.00312
 29 Pd   -0.02043   -0.01229    0.02418
 30 Pd    0.02269   -0.00798    0.00900
 31 Pd   -0.00581   -0.00724    0.02541
 32 Au   -0.03862    0.02728   -0.03155
 33 Pd   -0.01620    0.02784   -0.02183
 34 Pd   -0.00902    0.00771   -0.02749
 35 Pd   -0.00507    0.01576   -0.02425
 36 Pd    0.01695    0.00889    0.02891
 37 Pd    0.00463   -0.01765    0.04359
 38 Pd    0.02548   -0.01530    0.01189
 39 Au    0.03750   -0.02738    0.03125
 40 Pd   -0.00460    0.01415   -0.00622
 41 Au   -0.02185    0.00983   -0.02793
 42 Au    0.00404    0.02578    0.02259
 43 Pd   -0.02403    0.00182   -0.00286
 44 Pd   -0.00525    0.00215   -0.01636
 45 Pd   -0.01615   -0.01048   -0.00759
 46 Au    0.00597   -0.00558   -0.00846
 47 Pd    0.01820    0.01542    0.03949

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.369756   -0.044200   10.053968    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.146591    2.147246   10.067453    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565468    4.052879   10.797755    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.764525    1.830760   10.810759    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.286612    3.699541   11.416958    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.462596    1.447133   11.398849    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931161    3.324120   12.490164    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165383    1.123152   12.457993    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.664933    2.941174   13.266081    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892021    0.733859   13.262144    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.394382    2.588894   14.075707    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562843    0.354847   14.059487    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.102332    2.221403   14.940112    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.253117   -0.016780   14.961713    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795094    1.858553   15.756672    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579070    4.043934   15.761078    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504275    1.473312   16.556099    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317944    3.641895   16.557983    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187905    1.101032   17.506553    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986733    3.259844   17.467418    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894331    0.753752   18.221749    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703294    2.908032   18.199947    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572950    0.405481   18.951739    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.345354    2.577447   18.933709    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880690    4.356650   10.101183    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664894    6.588563    9.987814    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.196639    8.422175   10.809694    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380873    6.238128   10.787811    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.825789    8.067484   11.550072    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.079407    5.882778   11.523145    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.517052    7.707868   12.452931    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.733964    5.531134   12.479090    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.285099    7.310811   13.241398    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483458    5.144023   13.265344    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.985682    6.950284   14.065822    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.199962    4.773020   14.093116    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671759    6.558524   14.924307    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861387    4.410455   14.950900    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374991    6.193874   15.755496    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.185553    8.438272   15.767981    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090147    5.822112   16.551779    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.929097    8.043061   16.543931    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.784457    5.465526   17.585621    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.610501    7.689044   17.514267    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.504483    5.123051   18.195012    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262687    7.338312   18.207641    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.167372    4.774996   19.033752    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.899458    7.018215   18.961407    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:21  -137.388960  -3.16
iter:   2 11:18:17  -137.418108  -3.73  -2.99
iter:   3 11:19:12  -137.440723c -4.03  -2.89
iter:   4 11:20:09  -137.357987c -4.50  -2.76
iter:   5 11:21:08  -137.355995c -5.30  -3.44
iter:   6 11:22:11  -137.355388c -5.34  -3.58
iter:   7 11:23:18  -137.355096c -5.53  -3.74
iter:   8 11:24:26  -137.355083c -5.96  -3.90
iter:   9 11:25:39  -137.355005c -6.15  -3.99
iter:  10 11:26:43  -137.355606c -6.17  -4.05c
iter:  11 11:27:48  -137.355042c -6.50  -3.96
iter:  12 11:28:53  -137.355128c -6.83  -4.31c
iter:  13 11:29:54  -137.355048c -7.15  -4.44c
iter:  14 11:30:50  -137.355064c -7.07  -4.49c
iter:  15 11:31:55  -137.355028c -7.24  -4.66c
iter:  16 11:32:52  -137.355088c -7.59c -4.80c

Converged after 16 iterations.

Dipole moment: (-150.374772, 5.266788, 0.003639) |e|*Ang

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

Kinetic:       -242.532242
Potential:      +42.243819
External:        +0.000000
XC:             +67.433751
Entropy (-ST):   -2.533744
Local:           -3.233543
--------------------------
Free energy:   -138.621960
Extrapolated:  -137.355088

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41852    1.50824
  0   355     -0.39734    1.42553
  0   356     -0.38359    1.36762
  0   357     -0.37084    1.31127

  1   354     -0.35504    1.23828
  1   355     -0.34074    1.16975
  1   356     -0.32041    1.06967
  1   357     -0.30530    0.99421


Fermi level: -0.30645

No gap

Forces in eV/Ang:
  0 Pd   -0.00232    0.00076   -0.02300
  1 Pd    0.00961   -0.01335   -0.00076
  2 Pd   -0.00979    0.00487   -0.01329
  3 Pd    0.00445    0.00427    0.00859
  4 Au    0.01505   -0.00862    0.00257
  5 Au    0.01514   -0.00609   -0.00678
  6 Pd   -0.00442   -0.00891    0.00629
  7 Pd    0.01313   -0.00273   -0.01019
  8 Au   -0.00900    0.01274    0.02284
  9 Pd   -0.00308    0.00781    0.01872
 10 Au    0.00037    0.00557   -0.00462
 11 Pd   -0.00025   -0.00615   -0.01473
 12 Pd   -0.00707    0.00778    0.01897
 13 Au   -0.00039    0.00812    0.01095
 14 Pd    0.00466    0.00121   -0.01377
 15 Pd    0.00643    0.00036   -0.00711
 16 Pd   -0.00903    0.00580    0.00712
 17 Pd   -0.00746    0.00489   -0.00509
 18 Pd   -0.00544    0.00099   -0.00385
 19 Pd    0.00004    0.01031    0.01086
 20 Pd   -0.00193    0.00605   -0.01080
 21 Pd    0.00748    0.00790   -0.00835
 22 Pd    0.00242   -0.00325   -0.00727
 23 Pd    0.00987   -0.01104    0.00064
 24 Pd   -0.00839    0.00261    0.00079
 25 Au   -0.00588    0.00333    0.01282
 26 Pd    0.00162   -0.00220    0.01025
 27 Pd   -0.00789   -0.00741   -0.00000
 28 Pd    0.01155    0.00025    0.01103
 29 Pd   -0.00275   -0.01530    0.02709
 30 Pd    0.00579    0.00016   -0.00586
 31 Pd   -0.00974   -0.00288    0.00859
 32 Au   -0.00585    0.00170    0.00994
 33 Pd   -0.00982    0.00465    0.01057
 34 Pd    0.00099   -0.00188   -0.01484
 35 Pd    0.00259    0.00101   -0.00494
 36 Pd    0.00587   -0.00442    0.00563
 37 Pd   -0.00664   -0.00557    0.02362
 38 Pd    0.00669   -0.00317   -0.00762
 39 Au   -0.00235   -0.01338   -0.00892
 40 Pd    0.00222   -0.00351    0.01037
 41 Au   -0.00264    0.00753   -0.00461
 42 Au   -0.00212    0.01297    0.00007
 43 Pd   -0.01052    0.00290   -0.00642
 44 Pd    0.00096   -0.00270   -0.00170
 45 Pd   -0.00599   -0.00637    0.00914
 46 Au    0.00314   -0.00247   -0.01331
 47 Pd    0.00939    0.00737    0.02215

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    33.294    33.293   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    105.003   105.003   1.0% |
Hamiltonian:                                19.819     0.084   0.0% |
 Atomic:                                     5.171     4.167   0.0% |
  XC Correction:                             1.004     1.004   0.0% |
 Calculate atomic Hamiltonians:              9.992     9.992   0.1% |
 Communicate:                                0.010     0.010   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.044     0.044   0.0% |
 XC 3D grid:                                 4.517     4.517   0.0% |
LCAO initialization:                       118.118     0.358   0.0% |
 LCAO eigensolver:                           6.704     0.003   0.0% |
  Calculate projections:                     0.059     0.059   0.0% |
  DenseAtomicCorrection:                     0.054     0.054   0.0% |
  Distribute overlap matrix:                 0.141     0.141   0.0% |
  Orbital Layouts:                           0.437     0.437   0.0% |
  Potential matrix:                          5.952     5.952   0.1% |
  Sum over cells:                            0.059     0.059   0.0% |
 LCAO to grid:                             109.595   109.595   1.1% |
 Set positions (LCAO WFS):                   1.460     0.333   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.802     0.802   0.0% |
  ST tci:                                    0.258     0.258   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.707     0.707   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                9898.038  1282.381  12.5% |----|
 Davidson:                                7341.329  1403.037  13.7% |----|
  Apply H:                                 717.033   704.499   6.9% |--|
   HMM T:                                   12.535    12.535   0.1% |
  Subspace diag:                          1310.767     0.036   0.0% |
   calc_h_matrix:                          968.096   214.000   2.1% ||
    Apply H:                               754.095   741.269   7.2% |--|
     HMM T:                                 12.827    12.827   0.1% |
   diagonalize:                             31.555    31.555   0.3% |
   rotate_psi:                             311.080   311.080   3.0% ||
  calc. matrices:                         2800.408  1329.606  13.0% |----|
   Apply H:                               1470.802  1445.764  14.1% |-----|
    HMM T:                                  25.037    25.037   0.2% |
  diagonalize:                             542.523   542.523   5.3% |-|
  rotate_psi:                              567.561   567.561   5.5% |-|
 Density:                                  773.646     0.007   0.0% |
  Atomic density matrices:                   1.559     1.559   0.0% |
  Mix:                                     277.197   277.197   2.7% ||
  Multipole moments:                         0.095     0.095   0.0% |
  Pseudo density:                          494.790   494.783   4.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              474.093     2.070   0.0% |
  Atomic:                                  135.872   112.427   1.1% |
   XC Correction:                           23.444    23.444   0.2% |
  Calculate atomic Hamiltonians:           228.469   228.469   2.2% ||
  Communicate:                               0.436     0.436   0.0% |
  Poisson:                                   0.979     0.979   0.0% |
  XC 3D grid:                              106.267   106.267   1.0% |
 Orthonormalize:                            26.588     0.003   0.0% |
  calc_s_matrix:                             5.037     5.037   0.0% |
  inverse-cholesky:                          0.479     0.479   0.0% |
  projections:                              13.950    13.950   0.1% |
  rotate_psi_s:                              7.119     7.119   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      54.484    54.484   0.5% |
-------------------------------------------------------------------
Total:                                             10229.497 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 11:33:08 2023
