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

User:   lacmarco@node046.cluster
Date:   Thu Mar 23 04:34:17 2023
Arch:   x86_64
Pid:    74496
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: 224.20 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    Au                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Au      Au     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Au             
              Au      Pd     Pd                   
        Au             Pd             Pd          
                PPd    Au       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 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 Au     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 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 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 Au    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 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     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 04:37:51  -177.986475
iter:   2 04:39:04  -165.449311  -1.29  -1.20
iter:   3 04:40:17  -161.930384  -1.53  -1.27
iter:   4 04:41:29  -198.249663  -0.79  -1.30
iter:   5 04:42:41  -155.384792  -0.79  -1.26
iter:   6 04:43:53  -143.735263  -1.79  -1.71
iter:   7 04:45:06  -139.351625  -1.99  -1.79
iter:   8 04:46:19  -138.287842  -1.96  -1.85
iter:   9 04:47:32  -138.845800  -2.63  -1.97
iter:  10 04:48:45  -137.851205  -2.60  -1.96
iter:  11 04:49:57  -137.586158  -3.23  -2.15
iter:  12 04:51:09  -137.416970  -3.23  -2.19
iter:  13 04:52:22  -137.265381c -2.92  -2.33
iter:  14 04:53:34  -137.205166c -3.30  -2.50
iter:  15 04:54:48  -137.402715c -3.36  -2.64
iter:  16 04:56:01  -137.186164c -3.77  -2.49
iter:  17 04:57:15  -137.148221c -4.37  -2.72
iter:  18 04:58:29  -137.138049c -4.15  -2.84
iter:  19 04:59:43  -137.134032c -4.29  -2.94
iter:  20 05:00:56  -137.134735c -4.74  -3.01
iter:  21 05:02:10  -137.136604c -5.04  -3.05
iter:  22 05:03:23  -137.170477c -4.55  -3.09
iter:  23 05:04:37  -137.137294c -4.74  -2.87
iter:  24 05:05:47  -137.136910c -5.52  -3.28
iter:  25 05:06:43  -137.136610c -5.43  -3.36
iter:  26 05:07:39  -137.134730c -5.15  -3.41
iter:  27 05:08:36  -137.134274c -5.87  -3.65
iter:  28 05:09:32  -137.134112c -5.88  -3.84
iter:  29 05:10:28  -137.134504c -5.89  -3.99
iter:  30 05:11:24  -137.134204c -6.81  -4.01c
iter:  31 05:12:36  -137.134281c -7.16  -4.26c
iter:  32 05:13:53  -137.134304c -7.26  -4.32c
iter:  33 05:15:11  -137.134307c -7.48c -4.39c

Converged after 33 iterations.

Dipole moment: (-159.319970, -2.587940, -0.138257) |e|*Ang

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

Kinetic:       -232.018081
Potential:      +33.269960
External:        +0.000000
XC:             +66.071834
Entropy (-ST):   -2.530909
Local:           -3.192566
--------------------------
Free energy:   -138.399762
Extrapolated:  -137.134307

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42592    1.55407
  0   355     -0.39810    1.45034
  0   356     -0.38432    1.39375
  0   357     -0.36504    1.30938

  1   354     -0.35131    1.24603
  1   355     -0.33677    1.17664
  1   356     -0.32385    1.11340
  1   357     -0.31026    1.04591


Fermi level: -0.30107

No gap

Forces in eV/Ang:
  0 Pd   -0.12985   -0.10244    0.24995
  1 Pd    0.08402    0.13934    0.26241
  2 Pd    0.07472   -0.06143    0.07065
  3 Pd    0.11456    0.17085   -0.09296
  4 Pd   -0.10390    0.17348   -0.28931
  5 Pd   -0.14467    0.11669   -0.42643
  6 Pd   -0.10236    0.23891   -0.09582
  7 Au   -0.51050    0.43988   -0.10032
  8 Pd    0.15727    0.11113    0.02286
  9 Au    0.29845    0.27216    0.24051
 10 Pd   -0.00939    0.23581    0.14462
 11 Au    0.20203   -0.02177    0.11790
 12 Pd   -0.06100    0.16998    0.15999
 13 Pd   -0.03772   -0.01131    0.25475
 14 Pd   -0.03952    0.30227    0.06686
 15 Pd   -0.04561    0.06406   -0.02987
 16 Pd    0.05441   -0.04534    0.04268
 17 Pd   -0.06008   -0.19169   -0.25932
 18 Pd    0.00567   -0.12045    0.06313
 19 Pd    0.17237   -0.19742    0.13446
 20 Au   -0.14938    0.33057    0.31033
 21 Pd   -0.03501    0.12146   -0.15671
 22 Pd    0.07926    0.01911   -0.31805
 23 Au   -0.07898   -0.09339    0.06763
 24 Pd    0.01434   -0.15553    0.35107
 25 Pd    0.15348    0.01644    0.33529
 26 Au    0.23780   -0.18956   -0.92503
 27 Pd   -0.12521   -0.15184   -0.04647
 28 Pd    0.13082    0.01011   -0.50181
 29 Pd   -0.03055   -0.19718   -0.37734
 30 Pd   -0.14461   -0.03625   -0.22377
 31 Au   -0.05209    0.01867   -0.11147
 32 Au   -0.14363   -0.55332    0.28926
 33 Pd    0.09709   -0.20478    0.09646
 34 Pd    0.06584   -0.18564    0.10927
 35 Pd   -0.00938   -0.19664   -0.02164
 36 Pd    0.11348   -0.10222    0.12754
 37 Pd    0.04814   -0.13567   -0.02587
 38 Pd   -0.30136    0.01732    0.04768
 39 Pd   -0.19544    0.11995    0.05403
 40 Au    0.06801   -0.09359   -0.34947
 41 Pd    0.34619   -0.00081   -0.04215
 42 Pd    0.36075   -0.14032    0.17978
 43 Pd    0.10236   -0.07195    0.17805
 44 Pd   -0.21546    0.13386   -0.17903
 45 Pd   -0.38755    0.12405   -0.02882
 46 Au   -0.06857   -0.10624    0.33714
 47 Au    0.20504    0.01942    0.31928

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.267901   -0.010244   10.024995    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084474    2.212579   10.026241    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595579    4.024706   10.826451    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804377    1.849289   10.810090    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270496    3.681757   11.609842    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471233    1.477432   11.596131    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963429    3.321859   12.448578    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.127429    1.143310   12.448127    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706240    2.942640   13.279832    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.925172    0.760098   13.301598    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382354    2.588667   14.111395    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.608310    0.364264   14.108723    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069972    2.215643   14.932319    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277114   -0.001131   14.941795    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788968    1.862432   15.742392    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583545    4.037256   15.732719    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491140    1.461229   16.559361    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.274877    3.645239   16.529161    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179046    1.087277   17.380792    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990902    3.278226   17.387925    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.880389    0.765938   18.224899    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687013    2.943673   18.178195    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596033    0.368352   18.981448    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.375395    2.555747   19.020016    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872692    4.381737   10.035107    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681792    6.597579   10.033529    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.202259    8.409183   10.726884    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.370772    6.214311   10.814740    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.884340    8.062709   11.588593    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.073017    5.843335   11.601039    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549577    7.691633   12.435783    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.763642    5.498479   12.447013    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.266523    7.273485   13.306473    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495409    5.109694   13.287192    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.980249    6.943812   14.107860    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177541    4.744067   14.094769    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677792    6.585713   14.929073    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876072    4.383724   14.913732    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.353157    6.231227   15.740474    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158935    8.440134   15.741110    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.082873    5.853695   16.520146    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.905877    8.061617   16.550878    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.804926    5.482581   17.392458    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574273    7.688062   17.392285    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.464154    5.143558   18.175964    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.242131    7.341222   18.190985    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.171622    4.753107   19.046967    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.994169    6.964318   19.045180    ( 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 05:17:14  -142.524875  -1.39
iter:   2 05:18:34  -148.357165  -1.76  -1.92
iter:   3 05:19:53  -140.347853  -2.01  -1.78
iter:   4 05:21:12  -138.143421  -2.76  -2.01
iter:   5 05:22:30  -137.811130  -2.92  -2.32
iter:   6 05:23:49  -137.557486  -3.23  -2.40
iter:   7 05:25:08  -137.480891c -3.37  -2.60
iter:   8 05:26:27  -137.469254c -3.56  -2.79
iter:   9 05:27:46  -137.467775c -4.35  -2.92
iter:  10 05:29:05  -137.459022c -4.62  -2.94
iter:  11 05:30:24  -137.454473c -4.50  -3.05
iter:  12 05:31:42  -137.454049c -4.62  -3.17
iter:  13 05:32:58  -137.454713c -4.95  -3.30
iter:  14 05:34:09  -137.453637c -5.21  -3.44
iter:  15 05:35:24  -137.453758c -5.28  -3.53
iter:  16 05:36:39  -137.453001c -5.45  -3.62
iter:  17 05:37:53  -137.452752c -5.65  -3.78
iter:  18 05:39:08  -137.452788c -6.10  -3.86
iter:  19 05:40:23  -137.452554c -6.36  -3.93
iter:  20 05:41:39  -137.452391c -6.25  -3.97
iter:  21 05:42:54  -137.452371c -6.64  -4.13c
iter:  22 05:44:10  -137.452416c -6.82  -4.18c
iter:  23 05:45:25  -137.452538c -6.72  -4.27c
iter:  24 05:46:42  -137.452491c -7.03  -4.39c
iter:  25 05:47:58  -137.452568c -7.34  -4.30c
iter:  26 05:49:13  -137.452523c -7.40  -4.49c
iter:  27 05:50:28  -137.452509c -7.37  -4.58c
iter:  28 05:51:37  -137.452474c -7.49c -4.59c

Converged after 28 iterations.

Dipole moment: (-154.836387, -0.721347, -0.124526) |e|*Ang

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

Kinetic:       -238.350692
Potential:      +38.039654
External:        +0.000000
XC:             +67.386285
Entropy (-ST):   -2.530320
Local:           -3.262561
--------------------------
Free energy:   -138.717634
Extrapolated:  -137.452474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43435    1.54199
  0   355     -0.40860    1.44481
  0   356     -0.39233    1.37725
  0   357     -0.37196    1.28674

  1   354     -0.36394    1.24951
  1   355     -0.34380    1.15300
  1   356     -0.33411    1.10537
  1   357     -0.31814    1.02587


Fermi level: -0.31296

No gap

Forces in eV/Ang:
  0 Pd   -0.00912   -0.06702    0.12911
  1 Pd    0.06835    0.03160    0.15521
  2 Pd    0.04493   -0.01954   -0.00182
  3 Pd    0.01132    0.00530   -0.01050
  4 Pd   -0.10604    0.15959   -0.24182
  5 Pd   -0.17545    0.07211   -0.23128
  6 Pd   -0.05159   -0.00161    0.07478
  7 Au    0.09701   -0.12673    0.09804
  8 Pd    0.09622    0.04640   -0.00666
  9 Au   -0.17796   -0.11910   -0.18395
 10 Pd   -0.07602    0.02422    0.01174
 11 Au    0.10944   -0.01526   -0.10491
 12 Pd   -0.01153   -0.00547   -0.01251
 13 Pd    0.01914    0.03081   -0.02325
 14 Pd    0.04352    0.03695    0.08220
 15 Pd   -0.00520   -0.01871   -0.02209
 16 Pd    0.03690    0.02242    0.01769
 17 Pd    0.00408   -0.01418    0.10604
 18 Pd   -0.03316   -0.00254    0.12722
 19 Pd   -0.04790    0.07749    0.14081
 20 Au   -0.00618   -0.04764    0.19538
 21 Pd    0.05240    0.04402   -0.03986
 22 Pd    0.00407    0.02146   -0.19477
 23 Au   -0.04350    0.02444   -0.00506
 24 Pd    0.05371   -0.08485    0.10156
 25 Pd    0.09435   -0.05293    0.07106
 26 Au    0.05550   -0.05710   -0.16914
 27 Pd    0.00770   -0.01794   -0.01207
 28 Pd   -0.08405    0.09118   -0.22602
 29 Pd   -0.10460    0.06029   -0.24047
 30 Pd    0.01115    0.03060    0.08279
 31 Au   -0.00929    0.06281    0.11471
 32 Au    0.08411    0.19800   -0.19091
 33 Pd   -0.06707   -0.09533    0.01094
 34 Pd    0.04354    0.03707   -0.13292
 35 Pd    0.03263   -0.12675   -0.07700
 36 Pd    0.01427   -0.06539   -0.03682
 37 Pd    0.06023   -0.04131   -0.03058
 38 Pd   -0.05997   -0.06302    0.11777
 39 Pd    0.03074    0.05889    0.06076
 40 Au    0.01090   -0.02492    0.19959
 41 Pd   -0.00614   -0.02994    0.07808
 42 Pd    0.00856   -0.02085    0.13317
 43 Pd    0.01334    0.00060    0.18301
 44 Pd    0.03465   -0.02093   -0.03886
 45 Pd    0.00846   -0.03936    0.00027
 46 Au   -0.05840    0.03465   -0.03203
 47 Au   -0.01473    0.00531   -0.05190

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.264187   -0.019697   10.044306    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093685    2.218943   10.048658    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602042    4.021290   10.827733    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808010    1.853445   10.806998    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256760    3.702788   11.577421    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449076    1.487738   11.561986    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955660    3.326688   12.454722    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.127310    1.138710   12.456713    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720023    2.950026   13.279585    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.912024    0.752816   13.286583    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373870    2.596248   14.115704    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.624472    0.362145   14.099757    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067437    2.218607   14.934307    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278410    0.001990   14.944596    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792885    1.872791   15.752753    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582022    4.036558   15.729685    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496303    1.462724   16.562184    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.274064    3.639678   16.535289    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175551    1.084478   17.395983    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989291    3.282537   17.406092    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.876587    0.767670   18.252699    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691992    2.951016   18.170567    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598137    0.371091   18.953553    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.368999    2.556455   19.020881    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878848    4.369229   10.053531    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695292    6.592154   10.048300    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.213290    8.398988   10.689068    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.368988    6.209174   10.812451    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.877918    8.072861   11.553441    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060974    5.845777   11.566920    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547763    7.694210   12.440120    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.761538    5.505717   12.457182    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.272683    7.283478   13.291721    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490132    5.095013   13.290405    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.986375    6.943964   14.095659    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180901    4.726131   14.085922    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681725    6.576444   14.927731    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883647    4.376378   14.909857    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.340306    6.224720   15.754311    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158192    8.449067   15.748865    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.085486    5.849018   16.534583    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912460    8.058336   16.558507    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.813417    5.477369   17.410741    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577872    7.686620   17.415965    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.463417    5.144081   18.167977    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.234934    7.339530   18.190410    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.163819    4.754659   19.050538    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.996859    6.965304   19.046211    ( 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 05:53:02  -139.284426  -1.96
iter:   2 05:54:00  -138.564366  -2.24  -2.14
iter:   3 05:54:57  -139.050596  -2.73  -2.30
iter:   4 05:55:55  -137.632167  -3.19  -2.15
iter:   5 05:56:53  -137.563643  -3.95  -2.70
iter:   6 05:58:13  -137.550279c -3.99  -2.96
iter:   7 05:59:34  -137.542841c -4.46  -3.03
iter:   8 06:00:55  -137.540096c -4.43  -3.17
iter:   9 06:02:13  -137.539466c -4.88  -3.29
iter:  10 06:03:29  -137.539450c -4.99  -3.42
iter:  11 06:04:45  -137.539295c -5.37  -3.61
iter:  12 06:06:02  -137.542355c -5.48  -3.67
iter:  13 06:07:18  -137.539097c -5.75  -3.49
iter:  14 06:08:34  -137.538836c -5.79  -3.81
iter:  15 06:09:51  -137.538727c -6.04  -4.00c
iter:  16 06:11:06  -137.538670c -6.25  -4.10c
iter:  17 06:12:22  -137.538631c -6.62  -4.14c
iter:  18 06:13:38  -137.538612c -6.89  -4.20c
iter:  19 06:14:54  -137.538820c -6.80  -4.25c
iter:  20 06:16:10  -137.538566c -7.08  -4.18c
iter:  21 06:17:25  -137.538627c -7.19  -4.34c
iter:  22 06:18:41  -137.538634c -7.41c -4.57c

Converged after 22 iterations.

Dipole moment: (-154.327786, -0.398032, -0.118757) |e|*Ang

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

Kinetic:       -241.427145
Potential:      +40.527077
External:        +0.000000
XC:             +67.866659
Entropy (-ST):   -2.519262
Local:           -3.245594
--------------------------
Free energy:   -138.798265
Extrapolated:  -137.538634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43720    1.53026
  0   355     -0.41405    1.44202
  0   356     -0.39526    1.36340
  0   357     -0.37605    1.27730

  1   354     -0.37051    1.25151
  1   355     -0.34642    1.13572
  1   356     -0.33782    1.09333
  1   357     -0.32259    1.01742


Fermi level: -0.31910

No gap

Forces in eV/Ang:
  0 Pd    0.02626   -0.02341    0.07624
  1 Pd    0.02363   -0.01861    0.10383
  2 Pd   -0.03232    0.03768   -0.03415
  3 Pd   -0.04129   -0.01233    0.00547
  4 Pd   -0.01302   -0.03164   -0.10660
  5 Pd    0.01324    0.00304   -0.09321
  6 Pd   -0.00694   -0.00776    0.07698
  7 Au   -0.04162    0.01426    0.02637
  8 Pd   -0.06262   -0.09156   -0.01285
  9 Au    0.02041   -0.02779   -0.06011
 10 Pd    0.01172   -0.05158   -0.06730
 11 Au   -0.09220    0.01421   -0.08828
 12 Pd    0.02573   -0.03812    0.04389
 13 Pd    0.03984   -0.02242    0.03105
 14 Pd    0.00817   -0.10568   -0.01041
 15 Pd    0.00779   -0.02530    0.01956
 16 Pd    0.02503   -0.00408   -0.06276
 17 Pd    0.03388    0.01495    0.07233
 18 Pd    0.00302    0.01577    0.09512
 19 Pd   -0.03526    0.02303    0.08323
 20 Au   -0.01357   -0.02751    0.09414
 21 Pd    0.01828   -0.00523    0.01699
 22 Pd   -0.01370    0.03166   -0.04926
 23 Au   -0.01695    0.03907    0.02975
 24 Pd    0.06969   -0.01599    0.05687
 25 Pd    0.03663   -0.07144    0.02895
 26 Au   -0.01065    0.00314   -0.13230
 27 Pd    0.00140    0.04238   -0.00611
 28 Pd   -0.02553    0.03004   -0.11333
 29 Pd   -0.01605    0.03316   -0.12687
 30 Pd    0.00586    0.00970    0.09165
 31 Au   -0.04770    0.04880    0.01775
 32 Au    0.03630    0.00329   -0.03588
 33 Pd    0.04257    0.08812   -0.00208
 34 Pd   -0.03414    0.03056   -0.03249
 35 Pd   -0.00814    0.08548   -0.02539
 36 Pd   -0.01377    0.01799    0.03822
 37 Pd   -0.02306    0.01914    0.05177
 38 Pd    0.09118    0.00517   -0.05802
 39 Pd    0.06885   -0.00546    0.02717
 40 Au    0.01333    0.00724   -0.00165
 41 Pd   -0.04370   -0.02730   -0.06152
 42 Pd   -0.04748    0.01990    0.04807
 43 Pd   -0.01214    0.01073    0.07037
 44 Pd    0.05113   -0.04733    0.04278
 45 Pd    0.06735   -0.02110    0.02922
 46 Au   -0.05568    0.03450   -0.00591
 47 Au   -0.03494    0.00112   -0.03341

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.265518   -0.026511   10.062080    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100339    2.219551   10.071085    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600568    4.024568   10.824223    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804648    1.854275   10.806103    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249792    3.706967   11.551050    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442329    1.492330   11.535949    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951524    3.328719   12.466098    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.119057    1.141453   12.462453    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717672    2.941526   13.277992    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.911809    0.748322   13.275134    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372396    2.593621   14.109431    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.619423    0.363105   14.086098    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069498    2.215735   14.941495    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283719    0.000140   14.950967    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795046    1.864602   15.755366    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582232    4.033460   15.730965    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501577    1.462458   16.555397    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277760    3.638581   16.545136    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.174768    1.084839   17.413684    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985226    3.285829   17.423705    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.872699    0.766642   18.276014    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695833    2.953564   18.169221    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.597566    0.376177   18.935883    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.364191    2.561145   19.025356    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889925    4.362010   10.069107    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705472    6.581278   10.058972    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.217076    8.394807   10.653948    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.367841    6.211946   10.810621    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.873203    8.080234   11.524066    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054618    5.849720   11.536882    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547063    7.696125   12.452017    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.754438    5.514530   12.462302    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.278608    7.284177   13.283729    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494297    5.100034   13.291793    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.984503    6.946855   14.087949    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180964    4.729745   14.079525    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681967    6.574971   14.932868    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883584    4.375522   14.914977    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.345797    6.223242   15.751941    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165599    8.452123   15.755300    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.088471    5.847801   16.537342    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.911123    8.053725   16.553047    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.812336    5.477317   17.424171    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578143    7.687083   17.434081    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468453    5.138990   18.169667    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.238838    7.336967   18.193773    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.153651    4.758984   19.052931    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.994497    6.965895   19.044126    ( 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 06:20:31  -138.486540  -2.29
iter:   2 06:21:46  -140.941939  -2.31  -2.25
iter:   3 06:22:57  -138.480897  -2.58  -2.05
iter:   4 06:24:08  -137.618619  -3.45  -2.30
iter:   5 06:25:24  -137.595590  -4.00  -2.98
iter:   6 06:26:22  -137.584587c -4.37  -3.06
iter:   7 06:27:19  -137.582739c -4.61  -3.27
iter:   8 06:28:17  -137.581101c -4.98  -3.35
iter:   9 06:29:15  -137.580938c -5.26  -3.48
iter:  10 06:30:17  -137.580993c -5.45  -3.60
iter:  11 06:31:37  -137.580889c -5.64  -3.60
iter:  12 06:32:57  -137.580392c -5.90  -3.80
iter:  13 06:34:17  -137.580460c -6.08  -3.81
iter:  14 06:35:37  -137.580278c -6.27  -4.04c
iter:  15 06:36:57  -137.580318c -6.41  -4.11c
iter:  16 06:38:18  -137.580212c -6.64  -4.28c
iter:  17 06:39:38  -137.580355c -6.79  -4.37c
iter:  18 06:40:58  -137.580119c -7.07  -4.21c
iter:  19 06:42:18  -137.580149c -7.20  -4.46c
iter:  20 06:43:38  -137.580113c -7.42c -4.58c

Converged after 20 iterations.

Dipole moment: (-155.036925, -0.010074, -0.111620) |e|*Ang

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

Kinetic:       -243.475688
Potential:      +42.148185
External:        +0.000000
XC:             +68.229729
Entropy (-ST):   -2.508820
Local:           -3.227930
--------------------------
Free energy:   -138.834523
Extrapolated:  -137.580113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44334    1.52472
  0   355     -0.42086    1.43857
  0   356     -0.40209    1.35972
  0   357     -0.38206    1.26962

  1   354     -0.37798    1.25059
  1   355     -0.35090    1.12005
  1   356     -0.34478    1.08979
  1   357     -0.32839    1.00809


Fermi level: -0.32677

No gap

Forces in eV/Ang:
  0 Pd    0.01969   -0.00709    0.01560
  1 Pd    0.00346   -0.02139    0.02844
  2 Pd   -0.03415    0.02817    0.01111
  3 Pd   -0.02824   -0.02018   -0.00950
  4 Pd    0.01414   -0.04570   -0.02106
  5 Pd    0.04149   -0.01540   -0.03074
  6 Pd   -0.00698    0.00916    0.07480
  7 Au   -0.00508    0.00758    0.03259
  8 Pd   -0.04574    0.00645   -0.01865
  9 Au   -0.03261   -0.02471   -0.03939
 10 Pd    0.02135    0.00021   -0.04965
 11 Au   -0.04103   -0.00865   -0.04839
 12 Pd    0.01330   -0.01732    0.04531
 13 Pd    0.01259   -0.02720    0.03917
 14 Pd   -0.02157   -0.06901    0.01661
 15 Pd    0.01138   -0.00676    0.00099
 16 Pd    0.02051   -0.01111   -0.07206
 17 Pd    0.02431    0.00491   -0.01704
 18 Pd    0.01216    0.00175    0.05415
 19 Pd    0.01355   -0.01937    0.04008
 20 Au   -0.00675    0.01436    0.02320
 21 Pd   -0.02277   -0.02450    0.00737
 22 Pd   -0.02256    0.02124    0.00879
 23 Au   -0.01395    0.00490    0.03124
 24 Pd    0.03401    0.00730    0.00383
 25 Pd    0.00553   -0.03147   -0.00387
 26 Au   -0.02707    0.02096   -0.06251
 27 Pd    0.01196    0.03460   -0.00786
 28 Pd    0.01387   -0.01042   -0.06113
 29 Pd    0.01680    0.00254   -0.06060
 30 Pd   -0.01021    0.00270    0.06581
 31 Au   -0.01882    0.00218    0.03625
 32 Au    0.03099    0.04191   -0.02858
 33 Pd   -0.00668    0.02781   -0.02045
 34 Pd   -0.03614    0.01253   -0.02290
 35 Pd   -0.01341    0.04239   -0.01332
 36 Pd   -0.00785    0.03137    0.05979
 37 Pd   -0.01312    0.00725    0.06300
 38 Pd    0.06577    0.02041   -0.02608
 39 Pd    0.03211   -0.01055    0.01060
 40 Au    0.00482   -0.00029   -0.04556
 41 Pd   -0.01821   -0.00460   -0.06116
 42 Pd   -0.01736    0.01556    0.01524
 43 Pd    0.01112   -0.02175    0.00311
 44 Pd    0.00442    0.00243    0.01562
 45 Pd    0.03466   -0.00590    0.01192
 46 Au   -0.01427    0.03449    0.02497
 47 Au   -0.01830    0.00297   -0.01167

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.268210   -0.031948   10.074716    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.105054    2.217759   10.087979    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595920    4.029461   10.825242    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799851    1.852377   10.803494    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246916    3.705335   11.532045    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442255    1.493565   11.514904    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947322    3.332240   12.483069    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.114593    1.143453   12.471162    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712425    2.941402   13.274423    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.904375    0.741860   13.262413    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373703    2.594679   14.100372    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.614592    0.361562   14.072152    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071742    2.212841   14.951911    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287713   -0.004305   14.960438    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792950    1.853219   15.761079    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583776    4.031310   15.730904    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507764    1.460777   16.542055    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282674    3.637595   16.546375    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175811    1.084486   17.431437    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986068    3.284269   17.439845    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.869312    0.769549   18.293487    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694315    2.952070   18.168209    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594256    0.381885   18.925450    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.358941    2.563471   19.032205    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900355    4.358089   10.079103    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.712650    6.571525   10.065349    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.216497    8.394508   10.623146    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.368841    6.217223   10.808207    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.872868    8.082984   11.496645    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052836    5.851575   11.509745    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544565    7.697641   12.467122    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.748525    5.519251   12.471693    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.286568    7.292227   13.274045    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493724    5.102990   13.289721    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.979318    6.949558   14.079471    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179444    4.733983   14.073470    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681738    6.577594   14.944252    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882995    4.374744   14.926116    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.355275    6.224828   15.749707    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172790    8.453376   15.760768    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.090872    5.846273   16.533067    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.909606    8.050808   16.542711    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.811441    5.478566   17.434989    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580924    7.683291   17.445530    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470321    5.138035   18.170892    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.243689    7.335042   18.196663    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.146317    4.766147   19.059068    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.991619    6.966801   19.042292    ( 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 06:45:34  -138.165375  -2.41
iter:   2 06:46:55  -140.895207  -2.42  -2.36
iter:   3 06:48:47  -137.994730  -2.73  -2.05
iter:   4 06:50:41  -137.620784  -3.61  -2.50
iter:   5 06:52:31  -137.609405  -4.13  -3.07
iter:   6 06:53:52  -137.602685c -4.57  -3.15
iter:   7 06:55:14  -137.600563c -4.68  -3.33
iter:   8 06:56:32  -137.600058c -5.10  -3.46
iter:   9 06:57:47  -137.599911c -5.36  -3.54
iter:  10 06:58:58  -137.600022c -5.43  -3.58
iter:  11 07:00:14  -137.599423c -5.81  -3.76
iter:  12 07:01:31  -137.599292c -5.97  -3.91
iter:  13 07:02:48  -137.599347c -6.23  -3.96
iter:  14 07:04:04  -137.599160c -6.38  -4.13c
iter:  15 07:05:17  -137.599145c -6.52  -4.22c
iter:  16 07:06:32  -137.599329c -6.77  -4.36c
iter:  17 07:07:53  -137.599126c -6.96  -4.23c
iter:  18 07:09:11  -137.599138c -7.23  -4.47c
iter:  19 07:10:28  -137.599174c -7.32  -4.55c
iter:  20 07:11:47  -137.599153c -7.58c -4.62c

Converged after 20 iterations.

Dipole moment: (-154.824487, 0.412596, -0.106330) |e|*Ang

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

Kinetic:       -245.465220
Potential:      +43.755399
External:        +0.000000
XC:             +68.589902
Entropy (-ST):   -2.501373
Local:           -3.228548
--------------------------
Free energy:   -138.849840
Extrapolated:  -137.599153

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45016    1.52171
  0   355     -0.42720    1.43325
  0   356     -0.40990    1.36045
  0   357     -0.38829    1.26304

  1   354     -0.38668    1.25554
  1   355     -0.35681    1.11147
  1   356     -0.35281    1.09171
  1   357     -0.33374    0.99662


Fermi level: -0.33442

No gap

Forces in eV/Ang:
  0 Pd   -0.00012    0.00470   -0.01828
  1 Pd   -0.00946   -0.00334   -0.01720
  2 Pd   -0.00383   -0.00176    0.02183
  3 Pd    0.00298   -0.01418   -0.00491
  4 Pd    0.01913   -0.01904    0.03135
  5 Pd    0.02629   -0.01221    0.02216
  6 Pd    0.00343    0.01026    0.01443
  7 Au   -0.00141    0.00270    0.01683
  8 Pd   -0.03054   -0.00809    0.01032
  9 Au    0.00862    0.02341   -0.00121
 10 Pd   -0.00346    0.01352   -0.02143
 11 Au   -0.03280    0.02605   -0.02345
 12 Pd   -0.00041   -0.00642    0.03464
 13 Pd    0.00332   -0.00688    0.02255
 14 Pd   -0.00659   -0.02036   -0.02323
 15 Pd    0.00936    0.00096   -0.00597
 16 Pd    0.00448   -0.00554   -0.01153
 17 Pd    0.00452    0.00116   -0.01235
 18 Pd   -0.00318   -0.00253    0.01779
 19 Pd   -0.00112    0.00259    0.01124
 20 Au   -0.00176   -0.00421   -0.00611
 21 Pd   -0.00025   -0.01319   -0.00066
 22 Pd   -0.01162    0.00307    0.00712
 23 Au   -0.00750    0.00106   -0.00829
 24 Pd   -0.00746    0.01159   -0.01120
 25 Pd   -0.01240    0.00848   -0.00518
 26 Au    0.00029    0.00439   -0.01488
 27 Pd    0.01413    0.00042    0.00390
 28 Pd    0.01761   -0.03067   -0.00932
 29 Pd    0.02603   -0.01041    0.00038
 30 Pd    0.00319   -0.02101    0.00017
 31 Au   -0.00892    0.00323    0.02912
 32 Au   -0.02188   -0.00682   -0.01412
 33 Pd    0.00156    0.03208   -0.00822
 34 Pd   -0.01058   -0.00724   -0.01337
 35 Pd   -0.02023    0.02792   -0.01256
 36 Pd   -0.00025    0.00495    0.03433
 37 Pd    0.00427   -0.00156    0.04988
 38 Pd    0.02609    0.00711   -0.02692
 39 Pd   -0.00586   -0.01131   -0.00373
 40 Au    0.00269   -0.01341   -0.01420
 41 Pd    0.00352    0.01359   -0.00481
 42 Pd   -0.00491    0.00418   -0.00133
 43 Pd    0.00546   -0.00391   -0.02155
 44 Pd   -0.00700   -0.00179   -0.00166
 45 Pd    0.01344    0.00683    0.00257
 46 Au    0.00758    0.00556    0.01366
 47 Au   -0.00342    0.01190   -0.01294

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.268535   -0.032116   10.074194    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104633    2.217203   10.088087    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595101    4.029749   10.827729    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799647    1.850499   10.802710    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248504    3.703410   11.533054    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444747    1.492469   11.514805    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947186    3.333577   12.486716    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.114624    1.143272   12.474302    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708663    2.940551   13.275171    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903825    0.743259   13.260246    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373227    2.596209   14.096987    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.610631    0.364279   14.067702    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071933    2.211694   14.956697    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288578   -0.005427   14.963681    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792160    1.849682   15.759277    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584995    4.031095   15.730185    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508974    1.460085   16.539424    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283737    3.637712   16.545625    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175459    1.084242   17.435590    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985765    3.284769   17.443093    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.868851    0.769005   18.294981    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694316    2.950495   18.168017    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592577    0.382866   18.924798    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.357488    2.563967   19.031922    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900746    4.358828   10.078948    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.712186    6.571298   10.065411    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.216475    8.394924   10.618442    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.370631    6.217861   10.808390    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.874452    8.080114   11.492446    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055260    5.850923   11.506528    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544798    7.695571   12.469098    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.746930    5.520275   12.476333    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.285299    7.293275   13.270693    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493568    5.106724   13.288558    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977693    6.949268   14.076629    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177137    4.737283   14.071228    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681652    6.578287   14.949053    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883561    4.374457   14.932751    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.359184    6.225581   15.746800    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173102    8.452339   15.761060    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.091405    5.844607   16.531892    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.909587    8.051934   16.541381    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.810580    5.479194   17.436233    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581789    7.682517   17.444735    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469986    5.137582   18.170837    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.245979    7.335401   18.197268    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.146279    4.767681   19.060893    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.990756    6.968226   19.040282    ( 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 07:13:43  -137.608841  -3.63
iter:   2 07:15:01  -137.608239  -4.41  -3.32
iter:   3 07:16:19  -137.614540c -4.77  -3.38
iter:   4 07:17:37  -137.602761c -5.16  -3.14
iter:   5 07:18:55  -137.601979c -5.75  -3.74
iter:   6 07:20:13  -137.601747c -5.85  -3.84
iter:   7 07:21:31  -137.601587c -6.00  -3.96
iter:   8 07:22:50  -137.601683c -6.36  -4.09c
iter:   9 07:24:08  -137.601634c -6.62  -4.23c
iter:  10 07:25:26  -137.601947c -6.61  -4.13c
iter:  11 07:26:28  -137.601703c -7.02  -4.25c
iter:  12 07:27:27  -137.601747c -7.20  -4.53c
iter:  13 07:28:27  -137.601710c -7.57c -4.63c

Converged after 13 iterations.

Dipole moment: (-154.913588, 0.415586, -0.105543) |e|*Ang

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

Kinetic:       -246.086210
Potential:      +44.299862
External:        +0.000000
XC:             +68.664418
Entropy (-ST):   -2.501181
Local:           -3.229188
--------------------------
Free energy:   -138.852300
Extrapolated:  -137.601710

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45161    1.52206
  0   355     -0.42858    1.43331
  0   356     -0.41163    1.36203
  0   357     -0.38954    1.26247

  1   354     -0.38831    1.25675
  1   355     -0.35852    1.11319
  1   356     -0.35472    1.09440
  1   357     -0.33461    0.99413


Fermi level: -0.33578

No gap

Forces in eV/Ang:
  0 Pd    0.00336    0.00705   -0.00665
  1 Pd   -0.00526   -0.00255   -0.00314
  2 Pd   -0.00611   -0.00296    0.02055
  3 Pd    0.00488    0.00090   -0.00916
  4 Pd    0.00807   -0.01018    0.01813
  5 Pd    0.01396   -0.00142    0.00872
  6 Pd    0.00050    0.00347    0.00089
  7 Au    0.00590    0.00045   -0.00398
  8 Pd   -0.00925    0.02400   -0.00052
  9 Au   -0.01395    0.00107   -0.00835
 10 Pd   -0.00586    0.01165    0.00138
 11 Au    0.01277   -0.00609    0.00050
 12 Pd   -0.00779    0.00697    0.01666
 13 Pd   -0.01895    0.00712    0.00480
 14 Pd   -0.00419    0.00032    0.00550
 15 Pd    0.00925   -0.00164   -0.00340
 16 Pd    0.00107    0.00038   -0.01304
 17 Pd   -0.00640   -0.00195   -0.00752
 18 Pd   -0.00416    0.00163    0.01088
 19 Pd    0.00188   -0.00914    0.01096
 20 Au    0.00021    0.00927   -0.01118
 21 Pd   -0.00289   -0.00633   -0.01062
 22 Pd   -0.00434    0.00049    0.00390
 23 Au   -0.00325    0.00422   -0.01288
 24 Pd    0.00355   -0.00039    0.00209
 25 Pd   -0.00367   -0.00467    0.00061
 26 Au    0.00501    0.00297   -0.00207
 27 Pd    0.00433   -0.00864   -0.01252
 28 Pd    0.00093   -0.01388   -0.01051
 29 Pd    0.01122   -0.00170   -0.00064
 30 Pd   -0.00555   -0.00097   -0.00233
 31 Au    0.00729   -0.01682    0.00611
 32 Au    0.00454    0.00843   -0.01163
 33 Pd   -0.01439   -0.00062   -0.00122
 34 Pd   -0.01427    0.00538    0.00165
 35 Pd    0.00055    0.00080   -0.00352
 36 Pd   -0.00222    0.01376    0.01437
 37 Pd    0.00090   -0.00823    0.01953
 38 Pd    0.00599   -0.00431   -0.00338
 39 Pd   -0.00139   -0.00702   -0.00984
 40 Au   -0.00238   -0.00189   -0.00635
 41 Pd    0.00626    0.01031   -0.01044
 42 Pd    0.00913   -0.00050    0.00655
 43 Pd    0.00292   -0.00338   -0.01121
 44 Pd   -0.00137    0.00110   -0.00931
 45 Pd   -0.00294   -0.00463   -0.00088
 46 Au    0.00074   -0.00048    0.00597
 47 Au    0.00519    0.00574   -0.00139

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    33.372    33.371   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    129.753   129.753   1.2% |
Hamiltonian:                                20.241     0.161   0.0% |
 Atomic:                                     2.860     1.486   0.0% |
  XC Correction:                             1.374     1.374   0.0% |
 Calculate atomic Hamiltonians:             11.440    11.440   0.1% |
 Communicate:                                0.052     0.052   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 5.668     5.668   0.1% |
LCAO initialization:                       125.811     0.401   0.0% |
 LCAO eigensolver:                           6.967     0.003   0.0% |
  Calculate projections:                     0.055     0.055   0.0% |
  DenseAtomicCorrection:                     0.045     0.045   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           0.582     0.582   0.0% |
  Potential matrix:                          6.210     6.210   0.1% |
  Sum over cells:                            0.055     0.055   0.0% |
 LCAO to grid:                             116.940   116.940   1.1% |
 Set positions (LCAO WFS):                   1.504     0.334   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.831     0.831   0.0% |
  ST tci:                                    0.267     0.267   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                1.125     1.125   0.0% |
Redistribute:                                0.069     0.069   0.0% |
SCF-cycle:                               10102.027   115.602   1.1% |
 Davidson:                                8740.389  1527.965  14.6% |-----|
  Apply H:                                 895.681   878.410   8.4% |--|
   HMM T:                                   17.271    17.271   0.2% |
  Subspace diag:                          1478.531     0.042   0.0% |
   calc_h_matrix:                         1110.026   225.939   2.2% ||
    Apply H:                               884.087   866.384   8.3% |--|
     HMM T:                                 17.702    17.702   0.2% |
   diagonalize:                             28.941    28.941   0.3% |
   rotate_psi:                             339.522   339.522   3.2% ||
  calc. matrices:                         3222.615  1421.426  13.6% |----|
   Apply H:                               1801.189  1766.184  16.9% |------|
    HMM T:                                  35.005    35.005   0.3% |
  diagonalize:                            1038.390  1038.390   9.9% |---|
  rotate_psi:                              577.207   577.207   5.5% |-|
 Density:                                  770.954     0.010   0.0% |
  Atomic density matrices:                   2.238     2.238   0.0% |
  Mix:                                     310.433   310.433   3.0% ||
  Multipole moments:                         0.146     0.146   0.0% |
  Pseudo density:                          458.127   458.119   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              443.640     3.005   0.0% |
  Atomic:                                   84.837    57.065   0.5% |
   XC Correction:                           27.772    27.772   0.3% |
  Calculate atomic Hamiltonians:           243.488   243.488   2.3% ||
  Communicate:                               0.778     0.778   0.0% |
  Poisson:                                   1.275     1.275   0.0% |
  XC 3D grid:                              110.256   110.256   1.1% |
 Orthonormalize:                            31.443     0.003   0.0% |
  calc_s_matrix:                             5.021     5.021   0.0% |
  inverse-cholesky:                          0.429     0.429   0.0% |
  projections:                              18.066    18.066   0.2% |
  rotate_psi_s:                              7.924     7.924   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      54.355    54.355   0.5% |
-------------------------------------------------------------------
Total:                                             10466.755 100.0%

Memory usage: 1.36 GiB
Date: Thu Mar 23 07:28:44 2023
