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

User:   lacmarco@node029.cluster
Date:   Thu Mar 23 05:58:54 2023
Arch:   x86_64
Pid:    55801
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: 224.39 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             Au        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Au          
                PPd            PPd                
          Au             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Au          
                PPd    Pd       Pd                
          Au                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 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 Au     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 Au     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 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 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 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 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 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 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 06:02:19  -178.883035
iter:   2 06:03:13  -166.592330  -1.27  -1.20
iter:   3 06:04:14  -162.540268  -1.58  -1.27
iter:   4 06:05:18  -203.175332  -0.79  -1.30
iter:   5 06:06:26  -156.300541  -0.75  -1.24
iter:   6 06:07:21  -144.324038  -1.74  -1.71
iter:   7 06:08:21  -139.943614  -1.96  -1.79
iter:   8 06:09:15  -138.507850  -2.10  -1.85
iter:   9 06:10:10  -138.229903  -2.17  -1.98
iter:  10 06:11:17  -138.809268  -2.82  -2.11
iter:  11 06:12:27  -138.269624  -3.00  -2.10
iter:  12 06:13:40  -137.931039  -3.40  -2.21
iter:  13 06:14:51  -137.666895  -2.89  -2.32
iter:  14 06:16:04  -137.627785c -3.25  -2.58
iter:  15 06:17:15  -137.648345c -3.85  -2.74
iter:  16 06:18:25  -137.627809c -4.19  -2.75
iter:  17 06:19:36  -137.588550c -3.82  -2.78
iter:  18 06:20:39  -137.585550c -4.09  -3.08
iter:  19 06:21:49  -137.584214c -4.81  -3.29
iter:  20 06:23:01  -137.583111c -5.06  -3.33
iter:  21 06:24:13  -137.583165c -5.38  -3.44
iter:  22 06:25:20  -137.585050c -5.43  -3.47
iter:  23 06:26:25  -137.583175c -5.72  -3.37
iter:  24 06:27:31  -137.582604c -5.68  -3.56
iter:  25 06:28:38  -137.582679c -5.99  -3.70
iter:  26 06:30:12  -137.582350c -6.13  -3.83
iter:  27 06:31:37  -137.582232c -6.36  -3.94
iter:  28 06:32:46  -137.582272c -6.63  -4.00
iter:  29 06:33:51  -137.582169c -6.64  -3.95
iter:  30 06:34:54  -137.581999c -6.82  -4.08c
iter:  31 06:35:58  -137.582064c -6.92  -4.17c
iter:  32 06:37:04  -137.581997c -7.13  -4.26c
iter:  33 06:38:08  -137.582012c -7.36  -4.31c
iter:  34 06:39:12  -137.582036c -7.28  -4.38c
iter:  35 06:40:15  -137.582040c -7.65c -4.24c

Converged after 35 iterations.

Dipole moment: (-155.608573, 1.506157, 0.064213) |e|*Ang

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

Kinetic:       -229.807862
Potential:      +30.150594
External:        +0.000000
XC:             +66.587219
Entropy (-ST):   -2.582788
Local:           -3.220597
--------------------------
Free energy:   -138.873434
Extrapolated:  -137.582040

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43021    1.56785
  0   355     -0.40299    1.46859
  0   356     -0.39086    1.41996
  0   357     -0.35369    1.25597

  1   354     -0.35628    1.26800
  1   355     -0.33463    1.16494
  1   356     -0.31728    1.07956
  1   357     -0.30814    1.03401


Fermi level: -0.30134

No gap

Forces in eV/Ang:
  0 Pd   -0.06379   -0.00190    0.29889
  1 Au   -0.32075    0.08333   -0.32674
  2 Pd    0.13686   -0.02419    0.13117
  3 Au    0.61107   -0.07825   -0.46459
  4 Pd   -0.31148    0.12572   -0.21692
  5 Pd    0.06504    0.02046   -0.11583
  6 Au   -0.15480    0.38333    0.28403
  7 Pd   -0.43031   -0.06249    0.17688
  8 Pd    0.33895    0.06241    0.09719
  9 Pd    0.12680   -0.21620    0.14874
 10 Pd   -0.00935   -0.00933    0.09419
 11 Pd    0.08922    0.07567   -0.09477
 12 Pd   -0.33364    0.04488   -0.19822
 13 Pd    0.02780    0.24302   -0.28144
 14 Au    0.27088    0.08220   -0.10518
 15 Pd    0.12985   -0.00476    0.02317
 16 Pd    0.16985    0.12034    0.08815
 17 Pd   -0.17658   -0.12642   -0.17036
 18 Pd   -0.10144    0.00319    0.32659
 19 Au    0.03792   -0.00081    0.64040
 20 Pd    0.07905   -0.16053    0.19098
 21 Pd    0.23546    0.02480    0.05228
 22 Pd   -0.14317    0.11470   -0.36682
 23 Pd   -0.14651   -0.00071   -0.41439
 24 Pd    0.04190    0.12714    0.16651
 25 Au    0.01528   -0.01887   -0.02108
 26 Au    0.04331   -0.47671   -0.34956
 27 Pd    0.05100   -0.09983    0.16364
 28 Pd    0.03897   -0.02770   -0.09272
 29 Pd   -0.07244    0.11391   -0.18284
 30 Pd    0.03734    0.16985   -0.03201
 31 Pd   -0.05297    0.05876   -0.06182
 32 Pd   -0.04064   -0.17654    0.03755
 33 Pd    0.15450   -0.14242   -0.03734
 34 Pd   -0.04169   -0.07855   -0.06469
 35 Pd   -0.12565    0.07295    0.14192
 36 Au   -0.10573   -0.10500   -0.27348
 37 Pd   -0.05134    0.15147   -0.14183
 38 Pd    0.10397   -0.17362   -0.09924
 39 Au   -0.16299   -0.17452    0.00084
 40 Pd    0.10546    0.03640   -0.07473
 41 Pd    0.00978   -0.12022    0.21367
 42 Pd    0.03671   -0.06627    0.36328
 43 Au    0.08865    0.05366    0.82099
 44 Pd   -0.09309   -0.11235   -0.08280
 45 Pd    0.03273    0.04510    0.04045
 46 Au   -0.14131    0.11251    0.13327
 47 Pd    0.00479    0.12930   -0.37561

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.274507   -0.000190   10.029889    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.043997    2.206978    9.967326    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601792    4.028430   10.832504    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.854028    1.824380   10.772928    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249737    3.676981   11.617081    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492204    1.467809   11.627190    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.958186    3.336301   12.486563    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135448    1.093073   12.475848    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.724408    2.937767   13.287266    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908007    0.711261   13.292420    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382358    2.564153   14.106352    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597029    0.374008   14.087456    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.042708    2.203133   14.896497    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283666    0.024302   14.888176    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.820009    1.840425   15.725189    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601092    4.030373   15.738024    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502684    1.477797   16.563908    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.263228    3.651766   16.538057    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168335    1.099641   17.407138    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.977457    3.297886   17.438519    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903232    0.716829   18.212964    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.714059    2.934007   18.199094    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573790    0.377911   18.976570    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368642    2.565015   18.971814    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875448    4.410004   10.016651    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.667973    6.594048    9.997892    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.182810    8.380469   10.784431    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388392    6.219511   10.835751    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875155    8.058928   11.629501    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068828    5.874445   11.620489    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.567771    7.712243   12.454959    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763554    5.502488   12.451977    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276822    7.311163   13.281301    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501150    5.115930   13.273812    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969496    6.954521   14.090464    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165914    4.771026   14.111125    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.655871    6.585435   14.888972    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866124    4.412437   14.902137    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393690    6.212132   15.725783    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.162180    8.410687   15.735790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086618    5.866693   16.547620    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.872236    8.049676   16.576460    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772522    5.489986   17.410808    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.572903    7.700624   17.456578    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.476390    5.118937   18.185586    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284158    7.333326   18.197911    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.164348    4.774982   19.026580    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974144    6.975306   18.975692    ( 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 06:42:37  -142.156091  -1.51
iter:   2 06:44:10  -154.873565  -1.64  -1.95
iter:   3 06:45:25  -139.325428  -2.07  -1.68
iter:   4 06:46:30  -138.166537  -2.63  -2.21
iter:   5 06:47:34  -138.000558  -3.16  -2.46
iter:   6 06:48:40  -137.929796c -3.27  -2.59
iter:   7 06:49:47  -137.937447c -3.70  -2.75
iter:   8 06:50:53  -137.896625c -3.92  -2.73
iter:   9 06:52:01  -137.888141c -4.33  -2.93
iter:  10 06:52:59  -137.884502c -4.75  -3.04
iter:  11 06:53:46  -137.883938c -4.63  -3.11
iter:  12 06:54:39  -137.882345c -4.81  -3.19
iter:  13 06:55:43  -137.882425c -5.22  -3.28
iter:  14 06:56:46  -137.883350c -5.31  -3.34
iter:  15 06:57:55  -137.881112c -5.37  -3.35
iter:  16 06:59:05  -137.881281c -5.62  -3.58
iter:  17 07:00:14  -137.881077c -5.81  -3.65
iter:  18 07:01:24  -137.880745c -6.03  -3.75
iter:  19 07:02:35  -137.880736c -6.11  -3.82
iter:  20 07:03:45  -137.880673c -6.24  -3.83
iter:  21 07:04:55  -137.880385c -6.36  -3.95
iter:  22 07:06:02  -137.880367c -6.53  -4.05c
iter:  23 07:07:05  -137.880386c -6.91  -4.15c
iter:  24 07:08:09  -137.880327c -7.11  -4.15c
iter:  25 07:09:13  -137.880356c -7.19  -4.24c
iter:  26 07:10:17  -137.880419c -7.16  -4.26c
iter:  27 07:11:22  -137.880343c -7.34  -4.32c
iter:  28 07:12:26  -137.880382c -7.49c -4.44c

Converged after 28 iterations.

Dipole moment: (-163.808656, -0.276396, 0.059675) |e|*Ang

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

Kinetic:       -242.812357
Potential:      +41.502607
External:        +0.000000
XC:             +67.896886
Entropy (-ST):   -2.580512
Local:           -3.177262
--------------------------
Free energy:   -139.170638
Extrapolated:  -137.880382

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43666    1.55656
  0   355     -0.40904    1.45403
  0   356     -0.39728    1.40613
  0   357     -0.36313    1.25450

  1   354     -0.36449    1.26084
  1   355     -0.34490    1.16743
  1   356     -0.32736    1.08115
  1   357     -0.31371    1.01309


Fermi level: -0.31109

No gap

Forces in eV/Ang:
  0 Pd   -0.01361   -0.02287    0.18401
  1 Au   -0.02146   -0.00148    0.10652
  2 Pd    0.03413    0.03464    0.03832
  3 Au   -0.01350   -0.03320   -0.16701
  4 Pd   -0.06056    0.01183   -0.14354
  5 Pd    0.04196    0.02971   -0.09603
  6 Au   -0.03002   -0.13632   -0.15276
  7 Pd    0.03921    0.06500   -0.11701
  8 Pd    0.05500    0.02512   -0.06102
  9 Pd   -0.01465    0.01177   -0.15474
 10 Pd   -0.04422    0.04229   -0.01970
 11 Pd    0.06532   -0.02483   -0.00679
 12 Pd    0.01658    0.01997    0.10979
 13 Pd   -0.08533   -0.05667    0.11356
 14 Au   -0.10231    0.03897    0.07304
 15 Pd   -0.00546    0.08671    0.00704
 16 Pd    0.09509   -0.10636   -0.08078
 17 Pd    0.10306   -0.01154   -0.00894
 18 Pd    0.05806   -0.00322    0.16266
 19 Au    0.04596   -0.09331    0.26167
 20 Pd   -0.00401   -0.00607    0.01144
 21 Pd    0.04156    0.01458    0.01330
 22 Pd   -0.12225    0.12883   -0.14500
 23 Pd   -0.05610    0.03218   -0.19535
 24 Pd    0.02389   -0.02338    0.17348
 25 Au    0.06074   -0.02587   -0.00725
 26 Au    0.03755    0.06660   -0.16554
 27 Pd   -0.04638   -0.05701    0.06489
 28 Pd    0.01498    0.00079   -0.08454
 29 Pd   -0.04121    0.00797   -0.11509
 30 Pd   -0.03706   -0.02703   -0.02237
 31 Pd    0.03762    0.05642   -0.09916
 32 Pd   -0.02262   -0.04096   -0.03600
 33 Pd    0.03185   -0.02515    0.00668
 34 Pd   -0.02871   -0.00098   -0.05226
 35 Pd   -0.08531    0.03921    0.03744
 36 Au    0.09919    0.07722    0.13083
 37 Pd   -0.02097   -0.02992    0.15702
 38 Pd   -0.12748    0.01743    0.03734
 39 Au   -0.05393    0.09974    0.06136
 40 Pd    0.05643   -0.13611    0.00210
 41 Pd    0.11248   -0.04682   -0.09353
 42 Pd    0.07420   -0.04711    0.14935
 43 Au    0.07877   -0.06751    0.27052
 44 Pd   -0.01300   -0.01563   -0.05316
 45 Pd    0.00984   -0.01173    0.03288
 46 Au   -0.15483    0.10031    0.00984
 47 Pd   -0.02192    0.03932   -0.17144

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.271552   -0.002874   10.057621    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.034565    2.208614    9.972546    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.608701    4.031907   10.839774    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.865716    1.818849   10.743567    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.235990    3.681073   11.595799    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.498461    1.471684   11.613588    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951363    3.328866   12.475077    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.130648    1.099226   12.466169    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.738109    2.942021   13.282325    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909064    0.707934   13.277773    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377048    2.568835   14.106118    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606508    0.372781   14.084618    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.037390    2.206413   14.904881    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274413    0.023025   14.895190    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.814065    1.846707   15.731345    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603276    4.040284   15.739339    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517349    1.468121   16.556489    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.271303    3.647693   16.533331    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172842    1.099338   17.433005    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.983587    3.287091   17.482625    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904483    0.712647   18.218425    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.723963    2.936229   18.201763    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556567    0.395276   18.951871    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358987    2.568716   18.940269    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879116    4.410060   10.040297    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.675320    6.590652    9.996597    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.188086    8.377826   10.757733    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384142    6.210762   10.846793    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.877730    8.058419   11.617727    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062497    5.877834   11.603232    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564300    7.712803   12.451681    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766750    5.510278   12.439184    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.273328    7.302606   13.277957    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508178    5.109937   13.273774    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965276    6.952705   14.083025    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153338    4.777137   14.118526    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.665035    6.592077   14.898154    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.862589    4.412264   14.917197    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381221    6.210381   15.727943    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.152418    8.418424   15.742895    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095421    5.851761   16.546242    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885438    8.041662   16.570289    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781889    5.483108   17.435932    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.583922    7.693990   17.505620    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472871    5.114696   18.177652    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286005    7.332949   18.202586    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.143401    4.789007   19.030606    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.971716    6.982651   18.947748    ( 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 07:13:59  -139.709696  -2.03
iter:   2 07:15:03  -141.979246  -2.11  -2.14
iter:   3 07:16:07  -139.611849  -2.39  -2.02
iter:   4 07:17:14  -138.077549  -3.17  -2.17
iter:   5 07:18:26  -138.004695  -3.58  -2.75
iter:   6 07:19:33  -137.979680c -4.24  -2.84
iter:   7 07:20:40  -137.973784c -4.46  -3.03
iter:   8 07:22:00  -137.969421c -4.40  -3.15
iter:   9 07:23:13  -137.968328c -4.85  -3.27
iter:  10 07:24:24  -137.970939c -5.18  -3.38
iter:  11 07:25:31  -137.968179c -5.28  -3.34
iter:  12 07:26:40  -137.967724c -5.41  -3.54
iter:  13 07:28:12  -137.968012c -5.61  -3.68
iter:  14 07:29:27  -137.967673c -5.92  -3.76
iter:  15 07:30:45  -137.967681c -6.19  -3.90
iter:  16 07:32:02  -137.967529c -6.06  -3.95
iter:  17 07:33:29  -137.967485c -6.38  -4.07c
iter:  18 07:35:10  -137.967285c -6.62  -4.02c
iter:  19 07:36:28  -137.967308c -7.03  -4.27c
iter:  20 07:37:47  -137.967227c -6.96  -4.32c
iter:  21 07:39:05  -137.967218c -7.11  -4.45c
iter:  22 07:40:29  -137.967210c -7.42c -4.54c

Converged after 22 iterations.

Dipole moment: (-164.342375, -0.471145, 0.054209) |e|*Ang

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

Kinetic:       -243.737917
Potential:      +42.111952
External:        +0.000000
XC:             +68.155894
Entropy (-ST):   -2.572271
Local:           -3.211003
--------------------------
Free energy:   -139.253345
Extrapolated:  -137.967210

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44232    1.55097
  0   355     -0.41328    1.44188
  0   356     -0.40162    1.39379
  0   357     -0.36974    1.25139

  1   354     -0.36898    1.24781
  1   355     -0.35249    1.16900
  1   356     -0.33458    1.08092
  1   357     -0.32025    1.00944


Fermi level: -0.31836

No gap

Forces in eV/Ang:
  0 Pd    0.01328   -0.03851    0.03299
  1 Au    0.02681   -0.01003    0.06246
  2 Pd   -0.03935   -0.00054   -0.02968
  3 Au   -0.05929   -0.01563   -0.07927
  4 Pd    0.05626   -0.01434   -0.05989
  5 Pd   -0.02733    0.01984   -0.04847
  6 Au    0.01234   -0.06322    0.02976
  7 Pd    0.09892    0.03155    0.03050
  8 Pd   -0.11464   -0.02336   -0.04062
  9 Pd   -0.01476    0.05085   -0.09802
 10 Pd    0.02202    0.00181   -0.04905
 11 Pd   -0.05040    0.00151   -0.01637
 12 Pd    0.06845    0.00183    0.06555
 13 Pd    0.00812   -0.05174    0.10152
 14 Au   -0.04880   -0.01665    0.00918
 15 Pd   -0.04659   -0.01431   -0.00684
 16 Pd    0.00087   -0.08816   -0.13433
 17 Pd    0.11755    0.02246    0.01570
 18 Pd    0.06754   -0.02314    0.09502
 19 Au    0.00351   -0.02441    0.17744
 20 Pd   -0.02552    0.01446   -0.02279
 21 Pd   -0.03145    0.01066   -0.01992
 22 Pd   -0.07295    0.08236   -0.03665
 23 Pd   -0.00347    0.03402   -0.04564
 24 Pd    0.02242   -0.05190    0.05951
 25 Au    0.04508   -0.01452   -0.05577
 26 Au    0.02006    0.08459   -0.08697
 27 Pd   -0.01474    0.02304   -0.00543
 28 Pd   -0.00333    0.02545   -0.06172
 29 Pd   -0.01758   -0.03269   -0.03469
 30 Pd   -0.03371   -0.04729    0.06944
 31 Pd   -0.00554    0.00580    0.10088
 32 Pd   -0.00344    0.08372   -0.01924
 33 Pd   -0.04958    0.04023    0.04160
 34 Pd    0.00662    0.01027   -0.01634
 35 Pd    0.03932   -0.02905   -0.06608
 36 Au    0.00546    0.00983    0.09386
 37 Pd    0.00620   -0.03989    0.04077
 38 Pd   -0.02694    0.08985    0.07727
 39 Au    0.02673    0.02321   -0.00524
 40 Pd   -0.00409   -0.06416   -0.00688
 41 Pd    0.05307   -0.00855   -0.17397
 42 Pd    0.03379   -0.02473    0.05928
 43 Au    0.01157   -0.02431    0.14007
 44 Pd    0.02077    0.00599    0.00411
 45 Pd    0.02383   -0.00966    0.01276
 46 Au   -0.09211    0.05239   -0.00454
 47 Pd   -0.02068    0.00199   -0.05926

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.271619   -0.009497   10.076298    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.031080    2.208773    9.979581    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.607183    4.032814   10.839729    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.868845    1.813579   10.715522    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.235320    3.682026   11.576581    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497578    1.476253   11.600097    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.948756    3.321595   12.478652    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138041    1.105328   12.469207    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.730588    2.940946   13.275771    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908851    0.711478   13.259908    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378186    2.570710   14.100033    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603744    0.373473   14.080029    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.041331    2.208436   14.915102    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272528    0.017982   14.909133    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.808071    1.847600   15.733667    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598878    4.041792   15.739111    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524954    1.453177   16.535256    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289253    3.647922   16.531798    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183107    1.095893   17.460373    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.986821    3.279546   17.532557    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902190    0.711253   18.219448    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.725904    2.938905   18.200482    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.537840    0.415079   18.932950    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.353135    2.575029   18.916932    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884247    4.404069   10.059716    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.684783    6.587053    9.987735    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.193483    8.383358   10.730952    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381050    6.209677   10.852069    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.878671    8.061602   11.603261    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056718    5.875711   11.589584    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558564    7.708191   12.460202    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766474    5.514712   12.448417    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.271043    7.309498   13.274380    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505429    5.111852   13.279367    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964177    6.952572   14.077113    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.152900    4.776046   14.113356    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.667916    6.594675   14.911877    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861564    4.408237   14.926956    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373970    6.220711   15.738789    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.150726    8.422525   15.744760    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.099356    5.837353   16.543819    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898157    8.035994   16.545271    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.790713    5.476160   17.458265    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.590751    7.688658   17.554131    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473464    5.112635   18.174316    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290558    7.331953   18.206661    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.120534    4.803184   19.033056    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.967865    6.987227   18.924227    ( 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 07:42:55  -138.581518  -2.21
iter:   2 07:44:26  -139.392454  -2.52  -2.35
iter:   3 07:45:35  -138.868247  -2.81  -2.24
iter:   4 07:46:46  -138.042006  -3.49  -2.29
iter:   5 07:47:56  -138.028930  -4.10  -3.00
iter:   6 07:49:07  -138.021339c -4.43  -3.05
iter:   7 07:50:17  -138.018442c -4.53  -3.19
iter:   8 07:51:29  -138.017617c -4.92  -3.31
iter:   9 07:52:41  -138.016903c -5.05  -3.41
iter:  10 07:53:52  -138.016893c -5.23  -3.61
iter:  11 07:55:07  -138.017669c -5.61  -3.75
iter:  12 07:56:23  -138.016828c -5.86  -3.59
iter:  13 07:57:48  -138.016542c -6.05  -3.81
iter:  14 07:59:14  -138.016435c -6.03  -3.95
iter:  15 08:00:34  -138.016376c -6.26  -4.10c
iter:  16 08:01:48  -138.016320c -6.57  -4.18c
iter:  17 08:02:55  -138.016303c -6.86  -4.27c
iter:  18 08:04:01  -138.016257c -7.09  -4.34c
iter:  19 08:05:09  -138.016348c -7.03  -4.40c
iter:  20 08:06:15  -138.016277c -7.17  -4.28c
iter:  21 08:07:23  -138.016284c -7.50c -4.60c

Converged after 21 iterations.

Dipole moment: (-162.991478, 0.013660, 0.051222) |e|*Ang

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

Kinetic:       -245.836973
Potential:      +43.784797
External:        +0.000000
XC:             +68.508703
Entropy (-ST):   -2.561802
Local:           -3.191910
--------------------------
Free energy:   -139.297185
Extrapolated:  -138.016284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45159    1.55301
  0   355     -0.42042    1.43565
  0   356     -0.40836    1.38554
  0   357     -0.37818    1.25023

  1   354     -0.37683    1.24388
  1   355     -0.35916    1.15919
  1   356     -0.34147    1.07200
  1   357     -0.32738    1.00164


Fermi level: -0.32705

No gap

Forces in eV/Ang:
  0 Pd    0.01836   -0.02568   -0.02054
  1 Au    0.03662   -0.01095    0.00706
  2 Pd   -0.03817   -0.00293   -0.02167
  3 Au   -0.04629   -0.00153   -0.03065
  4 Pd    0.03717   -0.00513    0.01036
  5 Pd   -0.01982   -0.00135    0.01116
  6 Au    0.03137    0.01120    0.05256
  7 Pd    0.02001   -0.02978    0.06883
  8 Pd   -0.08369   -0.03202   -0.02328
  9 Pd   -0.00457    0.01062   -0.02840
 10 Pd    0.01918   -0.00665   -0.04888
 11 Pd   -0.04422    0.01200   -0.07202
 12 Pd    0.04914   -0.01947    0.06471
 13 Pd    0.03915   -0.00974    0.04636
 14 Au   -0.02428   -0.02355   -0.00791
 15 Pd    0.01726   -0.06737   -0.01815
 16 Pd   -0.00043   -0.00245   -0.05309
 17 Pd    0.02684    0.00439   -0.02421
 18 Pd    0.00232   -0.02261    0.01360
 19 Au   -0.02112    0.04954    0.07089
 20 Pd   -0.00747   -0.00632   -0.03160
 21 Pd   -0.03293    0.00475   -0.03608
 22 Pd   -0.01922    0.01663   -0.01313
 23 Pd    0.00303   -0.00520    0.00852
 24 Pd    0.01902   -0.01845   -0.00443
 25 Au   -0.00399   -0.02085   -0.00770
 26 Au    0.01070    0.01169   -0.01544
 27 Pd    0.01059    0.04595   -0.01660
 28 Pd    0.00223   -0.01403   -0.04106
 29 Pd    0.00432    0.00631    0.01556
 30 Pd   -0.02151    0.00422    0.05716
 31 Pd   -0.02540    0.00318    0.06896
 32 Pd    0.02494    0.07272   -0.01223
 33 Pd   -0.02640    0.02163    0.03179
 34 Pd   -0.01402    0.00546   -0.03026
 35 Pd    0.02026    0.01104   -0.06024
 36 Au   -0.01227   -0.02583    0.07106
 37 Pd    0.00304   -0.01955    0.03825
 38 Pd    0.04827    0.02637    0.02089
 39 Au    0.07295   -0.02620   -0.04257
 40 Pd   -0.00110   -0.00451   -0.02690
 41 Pd   -0.01723    0.00079   -0.05481
 42 Pd   -0.02582    0.01215   -0.01382
 43 Au   -0.06133    0.04325    0.04535
 44 Pd    0.00879    0.00174    0.02411
 45 Pd    0.01967    0.01930    0.00780
 46 Au   -0.00456    0.00714    0.02052
 47 Pd    0.01122   -0.00092   -0.01224

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.273514   -0.014455   10.081617    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.033567    2.207672    9.982459    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603142    4.033167   10.838167    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.865528    1.811510   10.701539    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.237619    3.682263   11.570969    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495917    1.477519   11.596913    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951214    3.320723   12.484321    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140927    1.103468   12.477192    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720787    2.937304   13.270795    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908446    0.712817   13.250707    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379989    2.570949   14.092572    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599117    0.374990   14.069252    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047419    2.206795   14.926700    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275789    0.015727   14.918676    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802956    1.845761   15.734029    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600833    4.034876   15.736919    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.528761    1.448724   16.523450    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297128    3.647790   16.527475    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185876    1.092285   17.471343    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.985652    3.282942   17.558125    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901066    0.709405   18.216474    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.723689    2.940373   18.195995    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.529143    0.423630   18.923651    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350833    2.576045   18.908547    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888261    4.400691   10.066527    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.687120    6.583113    9.984996    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.196723    8.385186   10.719687    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381215    6.214002   10.852732    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.879580    8.060196   11.593362    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055198    5.876809   11.586299    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.554187    7.708132   12.468588    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763610    5.517237   12.456836    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.273325    7.318695   13.271609    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502755    5.113938   13.284473    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.961408    6.952926   14.070834    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153288    4.778390   14.105880    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.668313    6.592809   14.925006    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861165    4.405016   14.936159    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377005    6.225555   15.743700    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.158303    8.421023   15.740689    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101426    5.831785   16.539605    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900300    8.033721   16.532864    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.790424    5.475382   17.464666    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.585755    7.692336   17.577016    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.474081    5.111744   18.175533    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.294245    7.334278   18.209192    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.112430    4.808963   19.036913    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.968278    6.989187   18.913710    ( 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 08:09:15  -138.124516  -2.73
iter:   2 08:10:22  -138.148582  -3.34  -2.76
iter:   3 08:11:26  -138.248456c -3.61  -2.75
iter:   4 08:12:25  -138.036313c -4.13  -2.57
iter:   5 08:13:21  -138.034517c -4.79  -3.30
iter:   6 08:14:56  -138.033195c -4.87  -3.37
iter:   7 08:16:08  -138.032889c -5.21  -3.51
iter:   8 08:17:03  -138.032700c -5.50  -3.60
iter:   9 08:17:57  -138.033157c -5.68  -3.74
iter:  10 08:18:51  -138.032851c -5.73  -3.72
iter:  11 08:19:44  -138.032476c -6.14  -3.78
iter:  12 08:20:38  -138.032338c -6.44  -4.03c
iter:  13 08:21:35  -138.032296c -6.56  -4.09c
iter:  14 08:22:40  -138.032196c -6.64  -4.18c
iter:  15 08:23:58  -138.032159c -6.83  -4.30c
iter:  16 08:25:14  -138.032142c -7.13  -4.42c
iter:  17 08:26:36  -138.032154c -7.37  -4.43c
iter:  18 08:27:51  -138.032139c -7.42c -4.58c

Converged after 18 iterations.

Dipole moment: (-162.529102, 0.334725, 0.049513) |e|*Ang

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

Kinetic:       -246.556848
Potential:      +44.344501
External:        +0.000000
XC:             +68.652732
Entropy (-ST):   -2.557596
Local:           -3.193726
--------------------------
Free energy:   -139.310937
Extrapolated:  -138.032139

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45729    1.55744
  0   355     -0.42499    1.43625
  0   356     -0.41217    1.38292
  0   357     -0.38306    1.25236

  1   354     -0.38149    1.24502
  1   355     -0.36235    1.15319
  1   356     -0.34513    1.06821
  1   357     -0.33037    0.99448


Fermi level: -0.33147

No gap

Forces in eV/Ang:
  0 Pd    0.00729   -0.00801   -0.01190
  1 Au    0.01672   -0.00818    0.00743
  2 Pd   -0.00674   -0.00614    0.00700
  3 Au   -0.00446   -0.00542   -0.00886
  4 Pd    0.01306    0.00247    0.02013
  5 Pd   -0.01344   -0.00070   -0.00213
  6 Au    0.00071    0.01931    0.03594
  7 Pd   -0.00047   -0.01601    0.03552
  8 Pd   -0.03444   -0.01112   -0.02060
  9 Pd    0.00266    0.00364   -0.03265
 10 Pd    0.01942   -0.00500   -0.03889
 11 Pd   -0.01803   -0.00543   -0.03964
 12 Pd    0.01705   -0.00591    0.04187
 13 Pd    0.02469   -0.01207    0.03306
 14 Au    0.00861   -0.00577   -0.00074
 15 Pd    0.02879   -0.04523   -0.01355
 16 Pd   -0.01477    0.01523   -0.03009
 17 Pd   -0.00026    0.00635   -0.01345
 18 Pd   -0.00348   -0.00880   -0.00575
 19 Au   -0.02862    0.03295    0.03007
 20 Pd   -0.01315    0.00517   -0.02122
 21 Pd   -0.01600    0.00884   -0.03263
 22 Pd   -0.01167    0.00913    0.01124
 23 Pd    0.00153   -0.00963    0.00995
 24 Pd    0.00339    0.00031   -0.01528
 25 Au   -0.00961   -0.01020    0.01849
 26 Au    0.00539   -0.01146    0.00065
 27 Pd    0.00313    0.01879    0.00538
 28 Pd    0.00479   -0.01218   -0.04508
 29 Pd    0.01048    0.00070    0.00844
 30 Pd   -0.00911   -0.00554    0.03607
 31 Pd   -0.00387    0.00446    0.05063
 32 Pd    0.00133    0.03132   -0.01928
 33 Pd   -0.01940    0.01738    0.00278
 34 Pd    0.01854   -0.00833   -0.02753
 35 Pd    0.00477    0.00542   -0.04076
 36 Au    0.00342   -0.02057    0.02853
 37 Pd    0.00634   -0.00865    0.02899
 38 Pd    0.02855    0.00625    0.02414
 39 Au    0.03419   -0.03582   -0.01671
 40 Pd   -0.01370    0.00688   -0.01029
 41 Pd   -0.01956    0.01751   -0.02272
 42 Pd   -0.01122    0.01485   -0.01464
 43 Au   -0.02659    0.01233    0.00550
 44 Pd   -0.00660    0.01525   -0.00303
 45 Pd   -0.00526    0.01540   -0.01001
 46 Au    0.01271   -0.00056    0.02323
 47 Pd    0.01489   -0.00377    0.00888

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.275220   -0.018365   10.085342    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.036451    2.205951    9.986160    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601005    4.032657   10.839458    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.864426    1.808947   10.690432    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.239572    3.683143   11.569115    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493482    1.478565   11.593118    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951447    3.322115   12.491436    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142362    1.101175   12.485279    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711808    2.934376   13.264348    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908738    0.714075   13.238761    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383587    2.570783   14.082568    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595002    0.374417   14.058010    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052619    2.205636   14.939907    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280143    0.012064   14.929862    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.801363    1.844736   15.734932    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606310    4.025665   15.733873    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.529394    1.447586   16.511576    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302207    3.648591   16.523188    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187585    1.089187   17.478571    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.981059    3.288221   17.580000    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898237    0.709299   18.212164    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.721035    2.942843   18.188831    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.521014    0.431389   18.918787    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349015    2.575576   18.902780    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890978    4.398987   10.069951    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.687712    6.579352    9.986487    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.199704    8.384441   10.711445    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381100    6.217928   10.855276    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.881031    8.057798   11.579786    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055489    5.877374   11.584009    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550235    7.706664   12.478195    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762294    5.519971   12.468136    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.273854    7.327229   13.266609    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498765    5.117397   13.287199    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.963234    6.951469   14.062675    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153081    4.780611   14.096339    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.670306    6.589529   14.936831    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861753    4.401899   14.946858    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381138    6.229134   15.750807    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.165968    8.415489   15.737209    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.100830    5.828390   16.536084    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899931    8.034873   16.521782    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789957    5.476545   17.468246    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.580920    7.694631   17.593859    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472917    5.113635   18.174440    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.295108    7.337626   18.209062    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.108084    4.813284   19.042794    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970483    6.990177   18.907330    ( 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 08:29:52  -138.079449  -2.77
iter:   2 08:31:08  -138.112849  -3.54  -2.92
iter:   3 08:32:19  -138.134411c -3.84  -2.81
iter:   4 08:33:45  -138.040503c -4.35  -2.75
iter:   5 08:34:57  -138.038958c -4.85  -3.34
iter:   6 08:36:09  -138.038217c -4.90  -3.43
iter:   7 08:37:20  -138.038233c -5.30  -3.61
iter:   8 08:38:29  -138.038242c -5.56  -3.69
iter:   9 08:39:35  -138.039182c -5.67  -3.83
iter:  10 08:40:40  -138.038125c -5.83  -3.65
iter:  11 08:41:49  -138.037952c -6.18  -3.92
iter:  12 08:42:54  -138.037824c -6.47  -4.09c
iter:  13 08:44:00  -138.037780c -6.61  -4.18c
iter:  14 08:45:16  -138.037700c -6.75  -4.26c
iter:  15 08:46:22  -138.037705c -6.92  -4.40c
iter:  16 08:47:32  -138.037660c -7.16  -4.38c
iter:  17 08:48:41  -138.037676c -7.46c -4.48c

Converged after 17 iterations.

Dipole moment: (-162.068288, 0.775898, 0.048546) |e|*Ang

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

Kinetic:       -247.061283
Potential:      +44.746445
External:        +0.000000
XC:             +68.746033
Entropy (-ST):   -2.554133
Local:           -3.191805
--------------------------
Free energy:   -139.314743
Extrapolated:  -138.037676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.46133    1.56161
  0   355     -0.42823    1.43793
  0   356     -0.41456    1.38109
  0   357     -0.38672    1.25629

  1   354     -0.38490    1.24778
  1   355     -0.36415    1.14818
  1   356     -0.34723    1.06457
  1   357     -0.33160    0.98655


Fermi level: -0.33429

No gap

Forces in eV/Ang:
  0 Pd   -0.00205    0.00459    0.00771
  1 Au    0.00393   -0.00750    0.01824
  2 Pd    0.00876    0.00033    0.01731
  3 Au    0.00944    0.00359    0.00225
  4 Pd   -0.00376    0.00067    0.01789
  5 Pd    0.00898   -0.01292   -0.00531
  6 Au   -0.00876    0.01023    0.00755
  7 Pd   -0.01553   -0.00439   -0.00022
  8 Pd    0.01471    0.00201    0.01016
  9 Pd    0.00388   -0.00560    0.01143
 10 Pd    0.00493   -0.01190   -0.00424
 11 Pd    0.01147   -0.00829    0.00058
 12 Pd   -0.00197   -0.00858   -0.00023
 13 Pd    0.00289    0.00122   -0.00188
 14 Au    0.00574   -0.00444   -0.02266
 15 Pd    0.02496   -0.00139   -0.01960
 16 Pd   -0.00516    0.01260    0.01306
 17 Pd   -0.02775    0.00238    0.00322
 18 Pd   -0.01910    0.00623   -0.03015
 19 Au   -0.01077    0.00535   -0.01171
 20 Pd   -0.00938    0.01218   -0.01285
 21 Pd    0.00006    0.01081   -0.01513
 22 Pd    0.00115    0.00026    0.00701
 23 Pd   -0.00413   -0.00418   -0.00190
 24 Pd   -0.00679    0.00737    0.00132
 25 Au   -0.00191   -0.00446    0.02930
 26 Au   -0.00502   -0.01760    0.00157
 27 Pd   -0.00603   -0.00465    0.00940
 28 Pd    0.00354   -0.00507   -0.02730
 29 Pd    0.01378   -0.00177   -0.00072
 30 Pd    0.00992    0.01079    0.00245
 31 Pd    0.00522   -0.01719    0.00164
 32 Pd   -0.00331   -0.01116    0.00854
 33 Pd    0.00302    0.00151    0.00283
 34 Pd    0.01672   -0.00252   -0.00548
 35 Pd   -0.01114    0.01061    0.01143
 36 Au    0.01323   -0.00680    0.00832
 37 Pd    0.00492   -0.00242    0.01056
 38 Pd    0.00723   -0.02557   -0.01599
 39 Au    0.01005   -0.00578   -0.02702
 40 Pd   -0.00861    0.01617    0.00613
 41 Pd   -0.00983    0.01732    0.02440
 42 Pd   -0.00585    0.01058   -0.02282
 43 Au   -0.01742    0.01679   -0.02364
 44 Pd    0.00243   -0.00042   -0.00697
 45 Pd   -0.00991   -0.00317   -0.00344
 46 Au   -0.00050    0.00582    0.00952
 47 Pd    0.00884    0.00363    0.01193

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    37.459    37.458   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    130.582   130.582   1.3% ||
Hamiltonian:                                26.627     0.120   0.0% |
 Atomic:                                     7.215     5.766   0.1% |
  XC Correction:                             1.449     1.449   0.0% |
 Calculate atomic Hamiltonians:             13.094    13.094   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 6.129     6.129   0.1% |
LCAO initialization:                       125.215     0.322   0.0% |
 LCAO eigensolver:                           6.303     0.002   0.0% |
  Calculate projections:                     0.052     0.052   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.102     0.102   0.0% |
  Orbital Layouts:                           0.465     0.465   0.0% |
  Potential matrix:                          5.608     5.608   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                             117.332   117.332   1.1% |
 Set positions (LCAO WFS):                   1.259     0.367   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.611     0.611   0.0% |
  ST tci:                                    0.217     0.217   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.678     0.678   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                                9831.596   332.330   3.3% ||
 Davidson:                                8240.899  1510.502  14.8% |-----|
  Apply H:                                 844.689   830.040   8.1% |--|
   HMM T:                                   14.649    14.649   0.1% |
  Subspace diag:                          1436.106     0.036   0.0% |
   calc_h_matrix:                         1080.580   236.014   2.3% ||
    Apply H:                               844.566   829.492   8.1% |--|
     HMM T:                                 15.074    15.074   0.1% |
   diagonalize:                             32.299    32.299   0.3% |
   rotate_psi:                             323.190   323.190   3.2% ||
  calc. matrices:                         3043.789  1412.388  13.8% |-----|
   Apply H:                               1631.400  1602.636  15.7% |-----|
    HMM T:                                  28.764    28.764   0.3% |
  diagonalize:                             770.252   770.252   7.5% |--|
  rotate_psi:                              635.562   635.562   6.2% |-|
 Density:                                  788.486     0.008   0.0% |
  Atomic density matrices:                   1.792     1.792   0.0% |
  Mix:                                     314.388   314.388   3.1% ||
  Multipole moments:                         0.128     0.128   0.0% |
  Pseudo density:                          472.170   472.163   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              438.306     2.121   0.0% |
  Atomic:                                   63.976    34.760   0.3% |
   XC Correction:                           29.216    29.216   0.3% |
  Calculate atomic Hamiltonians:           251.142   251.142   2.5% ||
  Communicate:                               0.697     0.697   0.0% |
  Poisson:                                   1.271     1.271   0.0% |
  XC 3D grid:                              119.098   119.098   1.2% |
 Orthonormalize:                            31.575     0.003   0.0% |
  calc_s_matrix:                             5.571     5.571   0.1% |
  inverse-cholesky:                          0.652     0.652   0.0% |
  projections:                              17.771    17.771   0.2% |
  rotate_psi_s:                              7.578     7.578   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      54.165    54.165   0.5% |
-------------------------------------------------------------------
Total:                                             10206.364 100.0%

Memory usage: 1.32 GiB
Date: Thu Mar 23 08:49:00 2023
