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

User:   lacmarco@node245.cluster
Date:   Thu Mar 23 02:32:58 2023
Arch:   x86_64
Pid:    59719
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 ...

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

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

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

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Pd             Au              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Au          
                PPd            PPd                
          Pd             Pd             Pd        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd    Pd       Pd                
          Au                                      
                          Au                      
                    Au                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Au     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 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 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 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     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 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 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 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 02:36:52  -177.733228
iter:   2 02:38:12  -166.315824  -1.30  -1.20
iter:   3 02:39:32  -171.205928  -1.49  -1.27
iter:   4 02:40:51  -171.474941  -1.17  -1.26
iter:   5 02:42:11  -155.406247  -0.68  -1.30
iter:   6 02:43:32  -146.157308  -1.61  -1.65
iter:   7 02:44:50  -140.270864  -1.82  -1.77
iter:   8 02:46:11  -138.900022  -2.18  -1.82
iter:   9 02:47:31  -139.011435  -2.23  -1.93
iter:  10 02:48:52  -137.747028  -2.53  -1.99
iter:  11 02:50:12  -137.525566  -3.09  -2.14
iter:  12 02:51:32  -137.310709  -2.84  -2.18
iter:  13 02:52:53  -137.195676c -3.02  -2.27
iter:  14 02:54:15  -137.166877c -3.26  -2.34
iter:  15 02:55:38  -137.183987c -3.50  -2.45
iter:  16 02:57:00  -137.139392c -3.70  -2.47
iter:  17 02:58:23  -137.173410c -3.77  -2.56
iter:  18 02:59:45  -137.104451c -4.18  -2.59
iter:  19 03:01:07  -137.100848c -4.26  -2.76
iter:  20 03:02:29  -137.095749c -4.15  -2.87
iter:  21 03:03:50  -137.103892c -4.64  -3.03
iter:  22 03:05:08  -137.090168c -4.84  -3.00
iter:  23 03:06:19  -137.091842c -4.92  -3.21
iter:  24 03:07:27  -137.086909c -4.79  -3.26
iter:  25 03:08:46  -137.086093c -5.33  -3.47
iter:  26 03:10:07  -137.085579c -5.71  -3.68
iter:  27 03:11:29  -137.085831c -5.78  -3.81
iter:  28 03:12:50  -137.085163c -6.28  -3.84
iter:  29 03:14:12  -137.085439c -6.56  -3.90
iter:  30 03:15:33  -137.085150c -6.46  -4.00c
iter:  31 03:16:55  -137.085387c -6.70  -4.07c
iter:  32 03:18:17  -137.085256c -6.71  -4.20c
iter:  33 03:19:40  -137.085335c -7.12  -4.35c
iter:  34 03:21:05  -137.085228c -7.28  -4.47c
iter:  35 03:22:29  -137.085420c -7.40  -4.34c
iter:  36 03:23:54  -137.085334c -7.77c -4.51c

Converged after 36 iterations.

Dipole moment: (-155.378540, 1.994771, 0.037660) |e|*Ang

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

Kinetic:       -223.383389
Potential:      +25.465464
External:        +0.000000
XC:             +65.338586
Entropy (-ST):   -2.535990
Local:           -3.238001
--------------------------
Free energy:   -138.353329
Extrapolated:  -137.085334

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42007    1.55779
  0   355     -0.39046    1.44748
  0   356     -0.37858    1.39874
  0   357     -0.33495    1.20123

  1   354     -0.35562    1.29805
  1   355     -0.33556    1.20417
  1   356     -0.31079    1.08299
  1   357     -0.29323    0.99542


Fermi level: -0.29415

No gap

Forces in eV/Ang:
  0 Au   -0.09153   -0.14226   -0.08413
  1 Au    0.03889    0.02292   -0.23131
  2 Pd   -0.05186    0.00472   -0.17484
  3 Au    0.32169   -0.13043   -0.34063
  4 Au   -0.04441    0.06748   -0.61685
  5 Pd   -0.16577   -0.04847   -0.13160
  6 Pd   -0.06214    0.11945    0.25301
  7 Pd   -0.05579   -0.08858    0.29239
  8 Pd    0.03531   -0.27843    0.24975
  9 Pd    0.05697   -0.06596    0.06106
 10 Pd    0.00989   -0.26148    0.30885
 11 Pd    0.04123    0.24839   -0.09338
 12 Pd   -0.05814    0.14338   -0.09758
 13 Pd   -0.07941    0.34645   -0.15155
 14 Pd    0.00944    0.33766   -0.07972
 15 Pd   -0.15330   -0.32849    0.21594
 16 Pd    0.15898    0.10656    0.07772
 17 Pd    0.04961   -0.31962   -0.03621
 18 Pd   -0.07871    0.03729    0.33287
 19 Pd    0.15899   -0.09926    0.17124
 20 Pd   -0.02611    0.11162    0.08585
 21 Pd    0.04282   -0.00896   -0.12803
 22 Pd   -0.01987    0.15816   -0.35083
 23 Pd   -0.14140   -0.03909   -0.44257
 24 Pd    0.03280    0.04277    0.25772
 25 Pd    0.05425   -0.03332    0.28658
 26 Pd    0.12999   -0.26550    0.13967
 27 Pd    0.05903    0.05885   -0.04344
 28 Pd   -0.07789    0.07528   -0.21473
 29 Pd   -0.07765    0.22249   -0.26227
 30 Pd   -0.04842    0.32970   -0.14568
 31 Au   -0.36136    0.01379   -0.39107
 32 Pd    0.20574    0.11793   -0.26585
 33 Au    0.18386   -0.16520   -0.15650
 34 Pd   -0.19604   -0.05399   -0.16299
 35 Pd    0.31516   -0.06404    0.19264
 36 Au   -0.16554    0.13431    0.11598
 37 Pd   -0.18606   -0.22598    0.09039
 38 Au    0.09705   -0.08364    0.26341
 39 Au   -0.11009    0.24993   -0.06194
 40 Pd    0.20511   -0.26269    0.06209
 41 Au    0.13204    0.05749    0.32561
 42 Pd    0.06334   -0.24961    0.41763
 43 Pd    0.12426    0.10235    0.54854
 44 Pd   -0.19222   -0.06134   -0.00405
 45 Pd   -0.05052    0.13060    0.12251
 46 Au    0.01649    0.00962    0.07450
 47 Pd   -0.04710    0.02562   -0.26690

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.271733   -0.014226    9.991587    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.079961    2.200937    9.976869    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582921    4.031322   10.801903    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.825090    1.819161   10.785323    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.276445    3.671157   11.577088    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469123    1.460916   11.625613    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967451    3.309913   12.483460    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172900    1.090465   12.487399    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694045    2.903684   13.302521    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901025    0.726286   13.283653    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384281    2.538938   14.127819    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592230    0.391279   14.087596    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070258    2.212983   14.906562    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272945    0.034645   14.901165    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793865    1.865970   15.727734    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572777    3.998000   15.757300    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501598    1.476420   16.562865    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285847    3.632447   16.551472    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170608    1.103051   17.407767    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989564    3.288041   17.391603    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892716    0.744044   18.202452    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694795    2.930631   18.181063    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586119    0.382257   18.978170    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369153    2.561177   18.968996    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874538    4.401567   10.025772    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671869    6.592603   10.028658    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191478    8.401589   10.833354    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389196    6.235379   10.815042    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863469    8.069226   11.617300    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068307    5.885303   11.612547    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559196    7.728227   12.443591    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.732715    5.497992   12.419053    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.301460    7.340610   13.250961    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.504086    5.113652   13.261896    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.954061    6.956977   14.080634    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.209995    4.757327   14.116198    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.649890    6.609366   14.927918    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852652    4.374692   14.925359    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.392998    6.221130   15.762047    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.167470    8.453132   15.729512    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096583    5.836785   16.561302    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.884463    8.067447   16.587654    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775185    5.471651   17.416242    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576464    7.705492   17.429334    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466478    5.124038   18.193462    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.275833    7.341877   18.206117    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.180128    4.764693   19.020703    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.968955    6.964938   18.986563    ( 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 03:25:56  -145.837119  -1.44
iter:   2 03:27:19  -184.622925  -1.14  -1.79
iter:   3 03:28:45  -141.971269  -1.71  -1.44
iter:   4 03:30:08  -138.265903  -2.23  -2.01
iter:   5 03:31:31  -137.859214  -3.00  -2.35
iter:   6 03:32:55  -137.721756  -2.98  -2.43
iter:   7 03:34:19  -137.476985  -3.42  -2.41
iter:   8 03:35:43  -137.409204c -3.43  -2.63
iter:   9 03:37:07  -137.388557c -3.97  -2.80
iter:  10 03:38:31  -137.384575c -4.01  -2.91
iter:  11 03:39:54  -137.381552c -4.57  -3.03
iter:  12 03:41:19  -137.395441c -4.67  -3.12
iter:  13 03:42:44  -137.380821c -4.49  -3.06
iter:  14 03:44:06  -137.378139c -5.17  -3.21
iter:  15 03:45:29  -137.377234c -5.30  -3.40
iter:  16 03:46:52  -137.376826c -5.40  -3.50
iter:  17 03:48:16  -137.376585c -5.49  -3.68
iter:  18 03:49:38  -137.377857c -5.68  -3.76
iter:  19 03:51:01  -137.376377c -6.10  -3.75
iter:  20 03:52:24  -137.376782c -6.27  -3.90
iter:  21 03:53:47  -137.376528c -6.51  -3.99
iter:  22 03:55:11  -137.376636c -6.43  -4.10c
iter:  23 03:56:32  -137.376608c -6.83  -4.23c
iter:  24 03:57:55  -137.376870c -6.91  -4.30c
iter:  25 03:59:18  -137.376537c -7.18  -4.22c
iter:  26 04:00:41  -137.376716c -7.20  -4.30c
iter:  27 04:02:02  -137.376653c -7.36  -4.46c
iter:  28 04:03:25  -137.376708c -7.35  -4.52c
iter:  29 04:04:48  -137.376690c -7.58c -4.68c

Converged after 29 iterations.

Dipole moment: (-157.507462, 1.322141, 0.038532) |e|*Ang

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

Kinetic:       -234.029923
Potential:      +34.671928
External:        +0.000000
XC:             +66.469849
Entropy (-ST):   -2.530335
Local:           -3.223377
--------------------------
Free energy:   -138.641858
Extrapolated:  -137.376690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42045    1.53584
  0   355     -0.39117    1.42348
  0   356     -0.38452    1.39582
  0   357     -0.33715    1.17985

  1   354     -0.36010    1.28818
  1   355     -0.34452    1.21525
  1   356     -0.31992    1.09537
  1   357     -0.29407    0.96644


Fermi level: -0.30079

No gap

Forces in eV/Ang:
  0 Au    0.05137    0.00688   -0.04625
  1 Au    0.11477   -0.11486    0.01697
  2 Pd   -0.03508   -0.01478   -0.06291
  3 Au   -0.00008   -0.01971   -0.18251
  4 Au    0.02011   -0.05554   -0.29086
  5 Pd    0.01180    0.07138   -0.10576
  6 Pd   -0.05862   -0.08061   -0.04281
  7 Pd   -0.00476    0.10561   -0.07791
  8 Pd   -0.00566    0.02960   -0.03195
  9 Pd    0.06278    0.06239   -0.05931
 10 Pd    0.02712    0.08029   -0.05326
 11 Pd   -0.06648   -0.02138    0.05416
 12 Pd    0.00087    0.01399    0.04835
 13 Pd   -0.01883   -0.06342    0.09274
 14 Pd   -0.03427   -0.03603    0.03203
 15 Pd   -0.01636    0.05724   -0.01806
 16 Pd    0.03442   -0.09531   -0.03837
 17 Pd    0.09730   -0.05632    0.01834
 18 Pd    0.04557   -0.02611    0.21748
 19 Pd    0.03899   -0.10061    0.17443
 20 Pd   -0.04868    0.07659    0.02378
 21 Pd   -0.02543   -0.04459    0.01718
 22 Pd   -0.00933    0.15618   -0.09003
 23 Pd   -0.08342    0.01975   -0.19638
 24 Pd   -0.04812   -0.07790    0.06316
 25 Pd    0.06224   -0.00724    0.09597
 26 Pd    0.01764    0.03661   -0.01469
 27 Pd   -0.00298    0.04097   -0.06080
 28 Pd   -0.02974    0.05620   -0.12809
 29 Pd   -0.11919    0.03024   -0.21212
 30 Pd   -0.06479    0.00840    0.06567
 31 Au    0.04347    0.02483    0.18960
 32 Pd   -0.03607   -0.05097    0.02074
 33 Au   -0.01692   -0.02365    0.07668
 34 Pd   -0.00122    0.01657    0.03713
 35 Pd   -0.03599   -0.00651   -0.02530
 36 Au    0.00503   -0.05473    0.00016
 37 Pd    0.07628    0.04475    0.03400
 38 Au   -0.03815   -0.00595   -0.01935
 39 Au   -0.00650    0.06293    0.06392
 40 Pd    0.09926   -0.04628    0.03731
 41 Au   -0.00841    0.02952   -0.10841
 42 Pd    0.05151   -0.09129    0.22593
 43 Pd    0.11271    0.01651    0.28482
 44 Pd   -0.04700   -0.02158    0.03429
 45 Pd    0.01745    0.06141    0.06716
 46 Au   -0.05457   -0.00284   -0.01462
 47 Pd   -0.07095    0.00909   -0.10560

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.275792   -0.016315    9.984558    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.093962    2.188178    9.974138    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577832    4.029715   10.791119    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.831597    1.814250   10.757412    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.277861    3.666129   11.531107    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467124    1.468153   11.610772    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959444    3.303052   12.483657    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171222    1.100829   12.484353    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694109    2.901451   13.303902    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909406    0.732133   13.278061    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387604    2.542884   14.127944    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585411    0.393850   14.091939    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069180    2.217498   14.910151    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269169    0.034361   14.908772    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790111    1.868662   15.729807    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567789    3.997936   15.759595    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508781    1.467606   16.560023    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298054    3.619488   16.552851    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.174260    1.100801   17.439547    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997273    3.274448   17.415153    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886583    0.755122   18.206929    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692735    2.925317   18.180447    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584643    0.403440   18.960699    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356685    2.562659   18.937422    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869663    4.393465   10.038263    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680133    6.591094   10.045512    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.196143    8.400426   10.834491    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390048    6.241288   10.807162    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858467    8.077222   11.598204    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053013    5.893291   11.582814    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550755    7.735873   12.448201    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.730400    5.501129   12.432959    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.301475    7.337131   13.247963    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.505862    5.107582   13.267554    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.949950    6.957791   14.081607    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.212235    4.755281   14.117187    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.647116    6.605786   14.930286    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857664    4.375266   14.931103    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.390571    6.218751   15.765156    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.164492    8.465441   15.735616    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.112165    5.826135   16.566855    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.886169    8.072010   16.581769    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782398    5.456085   17.450712    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591956    7.709466   17.473235    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.457174    5.120310   18.197327    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276819    7.351592   18.216331    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.174179    4.764561   19.020529    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.959832    6.966504   18.969000    ( 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 04:06:49  -140.015510  -2.02
iter:   2 04:08:13  -155.077426  -1.67  -2.04
iter:   3 04:09:36  -138.819852  -2.14  -1.69
iter:   4 04:11:00  -137.583587  -2.80  -2.27
iter:   5 04:12:24  -137.505798  -3.52  -2.77
iter:   6 04:13:47  -137.482243c -3.69  -2.85
iter:   7 04:15:11  -137.482137c -4.37  -3.01
iter:   8 04:16:31  -137.466080c -4.58  -2.97
iter:   9 04:17:54  -137.466713c -4.66  -3.19
iter:  10 04:19:17  -137.462599c -5.00  -3.25
iter:  11 04:20:41  -137.461969c -5.40  -3.39
iter:  12 04:22:04  -137.461269c -5.03  -3.46
iter:  13 04:23:26  -137.460856c -5.52  -3.70
iter:  14 04:24:49  -137.461455c -5.80  -3.70
iter:  15 04:26:12  -137.460683c -5.91  -3.86
iter:  16 04:27:35  -137.461178c -6.00  -3.96
iter:  17 04:28:58  -137.460735c -6.40  -3.98
iter:  18 04:30:22  -137.460550c -6.39  -4.16c
iter:  19 04:31:45  -137.460412c -6.86  -4.31c
iter:  20 04:33:08  -137.460500c -7.25  -4.42c
iter:  21 04:34:32  -137.460420c -6.97  -4.49c
iter:  22 04:35:55  -137.460605c -7.37  -4.56c
iter:  23 04:37:17  -137.460517c -7.69c -4.67c

Converged after 23 iterations.

Dipole moment: (-156.166683, 1.961692, 0.037862) |e|*Ang

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

Kinetic:       -237.372949
Potential:      +37.360067
External:        +0.000000
XC:             +67.054969
Entropy (-ST):   -2.518606
Local:           -3.243302
--------------------------
Free energy:   -138.719820
Extrapolated:  -137.460517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42417    1.52470
  0   355     -0.39413    1.40752
  0   356     -0.38974    1.38906
  0   357     -0.34462    1.18299

  1   354     -0.36663    1.28686
  1   355     -0.35196    1.21821
  1   356     -0.32661    1.09474
  1   357     -0.29817    0.95284


Fermi level: -0.30760

No gap

Forces in eV/Ang:
  0 Au    0.04140    0.02189   -0.00473
  1 Au    0.09096   -0.11712   -0.02481
  2 Pd   -0.01815    0.01790    0.00690
  3 Au   -0.00007    0.00599   -0.10277
  4 Au   -0.03210    0.02399   -0.14407
  5 Pd    0.02556    0.04125   -0.05024
  6 Pd   -0.01557   -0.00759   -0.04605
  7 Pd   -0.02243    0.03056   -0.05272
  8 Pd   -0.01247    0.04583   -0.09797
  9 Pd    0.00048    0.03233   -0.05141
 10 Pd    0.01599    0.06031   -0.10648
 11 Pd   -0.01592   -0.03009   -0.00484
 12 Pd    0.01546   -0.02785    0.05669
 13 Pd    0.01013   -0.07572    0.08723
 14 Pd   -0.01448   -0.04641    0.02328
 15 Pd    0.04293    0.04230   -0.00882
 16 Pd    0.01162   -0.06406   -0.12597
 17 Pd    0.05894    0.04648   -0.01998
 18 Pd    0.05030   -0.02912    0.12865
 19 Pd   -0.01019   -0.02427    0.10893
 20 Pd   -0.00229   -0.00086    0.03785
 21 Pd   -0.02785   -0.02563    0.02595
 22 Pd   -0.04278    0.07046   -0.00525
 23 Pd   -0.04639    0.04517   -0.03753
 24 Pd   -0.02798   -0.02987    0.05540
 25 Pd    0.02264   -0.01557    0.05258
 26 Pd   -0.02290    0.06776   -0.03397
 27 Pd   -0.04151   -0.00258   -0.00823
 28 Pd    0.00806   -0.00764   -0.05101
 29 Pd   -0.00585   -0.03946   -0.08688
 30 Pd   -0.01400    0.00761    0.06789
 31 Au   -0.01954    0.00125    0.10395
 32 Pd   -0.05546   -0.00672    0.06150
 33 Au    0.02390   -0.01992   -0.05037
 34 Pd   -0.02229    0.02177   -0.00000
 35 Pd   -0.04808    0.01256   -0.09225
 36 Au    0.03731   -0.00706    0.12507
 37 Pd    0.04097    0.02828    0.04853
 38 Au    0.01854    0.01919    0.03462
 39 Au   -0.01856   -0.03952    0.02752
 40 Pd    0.00608   -0.00366   -0.01296
 41 Au    0.02500   -0.05026   -0.07696
 42 Pd    0.01993    0.02696    0.10235
 43 Pd    0.01485   -0.03928    0.13006
 44 Pd    0.02996    0.01004    0.01960
 45 Pd    0.03234   -0.01550    0.01976
 46 Au   -0.06650    0.00410   -0.02572
 47 Pd   -0.03896    0.04246   -0.04237

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.282924   -0.015598    9.979744    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.115129    2.164091    9.965622    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572051    4.032087   10.785405    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.838833    1.811384   10.724367    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.272501    3.669034   11.480022    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468142    1.477156   11.594640    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952768    3.300766   12.479795    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166050    1.108749   12.478658    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692589    2.904091   13.291917    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913672    0.738857   13.268227    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391714    2.550637   14.114904    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580644    0.393503   14.091542    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070456    2.216789   14.919525    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268177    0.026766   14.924013    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786354    1.866963   15.733326    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570648    4.000146   15.762175    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515870    1.455048   16.539249    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313379    3.617336   16.549591    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182878    1.095638   17.478299    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000981    3.263560   17.445022    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883366    0.761039   18.216198    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687937    2.918832   18.182630    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576717    0.425834   18.947763    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.341999    2.570132   18.912184    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863569    4.385907   10.056119    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687963    6.587443   10.065071    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.196117    8.407295   10.831365    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384403    6.244084   10.802017    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856664    8.080258   11.579038    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.044788    5.893204   11.552783    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544362    7.744947   12.459136    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.721045    5.502795   12.450033    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295309    7.336325   13.253060    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.513162    5.099483   13.259273    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.941802    6.960926   14.079648    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.209755    4.755606   14.105163    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.649762    6.605120   14.953511    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863746    4.376900   14.942707    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.394050    6.219752   15.775902    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.158654    8.467475   15.741708    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.122379    5.817472   16.567845    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.892874    8.066392   16.571419    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789491    5.450677   17.487432    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.602415    7.706067   17.520194    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.455603    5.119584   18.202050    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281813    7.354821   18.225452    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.161074    4.765322   19.017295    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.949072    6.974496   18.951120    ( 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 04:39:18  -139.655268  -1.98
iter:   2 04:40:40  -145.788494  -1.89  -2.07
iter:   3 04:42:00  -138.956402  -2.25  -1.87
iter:   4 04:43:22  -137.604615  -3.08  -2.25
iter:   5 04:44:45  -137.552195  -3.55  -2.80
iter:   6 04:46:07  -137.522211c -4.02  -2.83
iter:   7 04:47:29  -137.516452c -4.36  -3.08
iter:   8 04:48:53  -137.514501c -4.56  -3.17
iter:   9 04:50:16  -137.512403c -4.94  -3.28
iter:  10 04:51:40  -137.515583c -5.00  -3.42
iter:  11 04:53:03  -137.511845c -5.24  -3.45
iter:  12 04:54:26  -137.511407c -5.64  -3.49
iter:  13 04:55:48  -137.511159c -5.79  -3.72
iter:  14 04:57:11  -137.511293c -5.77  -3.83
iter:  15 04:58:35  -137.510935c -6.25  -3.99
iter:  16 04:59:58  -137.511141c -6.23  -4.05c
iter:  17 05:01:21  -137.510823c -6.51  -4.11c
iter:  18 05:02:42  -137.511239c -6.80  -4.22c
iter:  19 05:04:04  -137.510865c -6.97  -4.13c
iter:  20 05:05:27  -137.510882c -7.10  -4.37c
iter:  21 05:06:52  -137.510844c -6.99  -4.50c
iter:  22 05:08:15  -137.510918c -7.58c -4.62c

Converged after 22 iterations.

Dipole moment: (-155.070064, 2.576248, 0.035947) |e|*Ang

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

Kinetic:       -240.462169
Potential:      +39.821546
External:        +0.000000
XC:             +67.621576
Entropy (-ST):   -2.503720
Local:           -3.240010
--------------------------
Free energy:   -138.762778
Extrapolated:  -137.510918

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43169    1.51810
  0   355     -0.40211    1.40184
  0   356     -0.39501    1.37168
  0   357     -0.35724    1.19882

  1   354     -0.37711    1.29209
  1   355     -0.36066    1.21518
  1   356     -0.33591    1.09456
  1   357     -0.30643    0.94752


Fermi level: -0.31694

No gap

Forces in eV/Ang:
  0 Au   -0.00934   -0.00077    0.02437
  1 Au    0.01410   -0.02809   -0.03716
  2 Pd   -0.03296    0.02148    0.01498
  3 Au    0.04016   -0.00619   -0.01478
  4 Au    0.04050   -0.00964   -0.06487
  5 Pd    0.01081   -0.00894   -0.00881
  6 Pd   -0.02388    0.00019   -0.00420
  7 Pd   -0.01687    0.00368    0.00903
  8 Pd   -0.02124    0.01980   -0.05308
  9 Pd   -0.04299    0.00564   -0.02182
 10 Pd    0.02169   -0.01254   -0.08170
 11 Pd    0.01237   -0.01067   -0.07035
 12 Pd    0.00975   -0.02985    0.01428
 13 Pd    0.02632   -0.00666    0.03233
 14 Pd    0.01542   -0.03367   -0.01017
 15 Pd    0.05644   -0.00332   -0.01873
 16 Pd    0.01629    0.01283   -0.06547
 17 Pd   -0.00023    0.03089   -0.05958
 18 Pd   -0.00910   -0.00268    0.02462
 19 Pd   -0.03381    0.05347    0.02639
 20 Pd    0.03514   -0.06802    0.01286
 21 Pd   -0.00696    0.02792   -0.01058
 22 Pd   -0.03486   -0.02298    0.01710
 23 Pd   -0.01763    0.02203    0.03307
 24 Pd   -0.00161    0.01082   -0.00273
 25 Pd   -0.01880   -0.00339    0.01557
 26 Pd   -0.01963   -0.01441    0.00438
 27 Pd   -0.02189    0.02789    0.01431
 28 Pd    0.01555   -0.02624    0.01980
 29 Pd    0.01450   -0.00802    0.02407
 30 Pd    0.00722   -0.02349    0.05566
 31 Au    0.00738    0.03532    0.08246
 32 Pd   -0.03386    0.02502    0.01227
 33 Au   -0.03572    0.06103   -0.01119
 34 Pd   -0.00621    0.01294   -0.03109
 35 Pd   -0.00219    0.00746   -0.08153
 36 Au    0.07288   -0.04282    0.04635
 37 Pd   -0.00480   -0.00680    0.04094
 38 Au    0.01754   -0.02013   -0.00374
 39 Au    0.04090   -0.04245    0.01293
 40 Pd   -0.02477    0.00560   -0.04757
 41 Au   -0.02443   -0.01561    0.00981
 42 Pd   -0.01933    0.04818    0.00790
 43 Pd   -0.04650   -0.01404    0.02826
 44 Pd    0.04062    0.01510    0.01966
 45 Pd    0.02230   -0.04375    0.01843
 46 Au   -0.02698    0.01454   -0.00664
 47 Pd   -0.00186    0.04163    0.03378

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.283390   -0.015941    9.980966    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.122039    2.155207    9.959182    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566506    4.034889   10.784845    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.845918    1.809479   10.713492    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.276526    3.667897   11.457789    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469220    1.478387   11.589043    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947822    3.299762   12.478907    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162904    1.111604   12.478717    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689834    2.906382   13.283918    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910253    0.741265   13.263374    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395388    2.550644   14.103228    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580592    0.392705   14.083455    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071663    2.213745   14.923141    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270653    0.024983   14.931181    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787144    1.863288   15.732865    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577176    3.999789   15.760854    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519988    1.453555   16.527619    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317385    3.618904   16.542030    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183598    1.094219   17.491749    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998592    3.266473   17.456083    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886308    0.755267   18.219910    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686095    2.920456   18.181545    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571006    0.429439   18.945298    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.335848    2.574173   18.907862    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861824    4.385049   10.060505    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688032    6.586210   10.072444    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.194413    8.406359   10.831617    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380970    6.248607   10.801928    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857581    8.078604   11.575782    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.043341    5.893336   11.546947    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543146    7.744881   12.468026    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.719692    5.507659   12.463955    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290415    7.338911   13.254804    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.510535    5.104541   13.256974    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.939005    6.963047   14.075540    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.209632    4.756262   14.093660    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.658448    6.599633   14.963424    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864583    4.376203   14.950319    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.396575    6.217174   15.777916    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.162093    8.464364   15.744911    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.123104    5.815210   16.563009    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.891434    8.064121   16.570492    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789262    5.453533   17.498918    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.600495    7.704346   17.537045    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.458963    5.120790   18.205633    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285394    7.351354   18.230473    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.154956    4.767184   19.016002    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.945945    6.981042   18.949871    ( 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 05:10:17  -137.671534  -2.82
iter:   2 05:11:40  -137.826563  -3.11  -2.65
iter:   3 05:13:05  -137.800879c -3.45  -2.57
iter:   4 05:14:28  -137.530435c -4.00  -2.51
iter:   5 05:15:53  -137.527909c -4.77  -3.29
iter:   6 05:17:17  -137.526264c -5.08  -3.38
iter:   7 05:18:41  -137.525314c -5.09  -3.51
iter:   8 05:20:04  -137.525053c -5.54  -3.65
iter:   9 05:21:27  -137.524696c -5.69  -3.78
iter:  10 05:22:52  -137.525515c -5.81  -3.75
iter:  11 05:24:15  -137.524978c -6.34  -3.96
iter:  12 05:25:40  -137.525063c -6.57  -4.10c
iter:  13 05:27:04  -137.524984c -6.34  -4.16c
iter:  14 05:28:27  -137.524907c -6.77  -4.37c
iter:  15 05:29:51  -137.524854c -7.14  -4.52c
iter:  16 05:31:15  -137.524990c -7.31  -4.55c
iter:  17 05:32:39  -137.524811c -7.49c -4.54c

Converged after 17 iterations.

Dipole moment: (-155.172424, 2.600832, 0.033849) |e|*Ang

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

Kinetic:       -241.915900
Potential:      +41.021917
External:        +0.000000
XC:             +67.856277
Entropy (-ST):   -2.498999
Local:           -3.237605
--------------------------
Free energy:   -138.774310
Extrapolated:  -137.524811

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43643    1.52010
  0   355     -0.40713    1.40527
  0   356     -0.39833    1.36784
  0   357     -0.36268    1.20476

  1   354     -0.38185    1.29455
  1   355     -0.36443    1.21311
  1   356     -0.34082    1.09806
  1   357     -0.30990    0.94387


Fermi level: -0.32114

No gap

Forces in eV/Ang:
  0 Au   -0.02688   -0.00123    0.02895
  1 Au    0.01648   -0.00803   -0.03471
  2 Pd   -0.00219    0.02064    0.02107
  3 Au    0.01033   -0.01593    0.00173
  4 Au   -0.00548    0.01712   -0.02866
  5 Pd    0.01136   -0.01103   -0.01046
  6 Pd    0.01063    0.00541   -0.00969
  7 Pd   -0.00331   -0.01173    0.00082
  8 Pd   -0.01480    0.00575   -0.01331
  9 Pd   -0.02762   -0.00008   -0.01105
 10 Pd    0.00153    0.00436   -0.06187
 11 Pd    0.00790   -0.01729   -0.02858
 12 Pd    0.01253   -0.01849    0.01221
 13 Pd    0.02659    0.00026    0.02090
 14 Pd    0.01972   -0.00511   -0.01221
 15 Pd    0.02462   -0.03063   -0.01282
 16 Pd   -0.00263    0.01432   -0.00950
 17 Pd   -0.00981    0.00040   -0.03833
 18 Pd   -0.00807   -0.00156   -0.00167
 19 Pd   -0.01603    0.01813    0.00740
 20 Pd    0.00415   -0.01476    0.00252
 21 Pd   -0.00519    0.02597   -0.02366
 22 Pd   -0.00879   -0.01957    0.01693
 23 Pd   -0.00734    0.00143    0.02308
 24 Pd    0.00496    0.02124    0.01254
 25 Pd   -0.03317   -0.00036    0.01032
 26 Pd    0.00139   -0.01606    0.00635
 27 Pd   -0.00433   -0.00332    0.01593
 28 Pd    0.00118   -0.01186    0.01700
 29 Pd    0.01788   -0.00013    0.03369
 30 Pd    0.01328   -0.00083    0.02035
 31 Au   -0.01682   -0.00318    0.01194
 32 Pd   -0.00894    0.02473    0.01036
 33 Au    0.01087    0.00293   -0.02939
 34 Pd    0.00951    0.01580   -0.00454
 35 Pd   -0.00550    0.00188   -0.05515
 36 Au    0.00544    0.00987    0.05553
 37 Pd   -0.00642   -0.02177    0.02364
 38 Au    0.03061    0.00071    0.00495
 39 Au    0.01139   -0.02603    0.00661
 40 Pd   -0.02152    0.01149   -0.02536
 41 Au    0.02047   -0.01008   -0.02249
 42 Pd   -0.01148    0.03549   -0.00883
 43 Pd   -0.03148   -0.00178   -0.00097
 44 Pd    0.00692    0.01660    0.00815
 45 Pd   -0.01151   -0.01989    0.00369
 46 Au    0.00072    0.00885    0.00361
 47 Pd    0.00722    0.00768    0.05040

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.280084   -0.016252    9.985140    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.128372    2.149462    9.951698    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.563779    4.038825   10.786971    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.850199    1.806107   10.707485    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.277257    3.669531   11.441761    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471336    1.477984   11.584156    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946958    3.299400   12.476801    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161178    1.112000   12.478147    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686599    2.908219   13.278831    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905668    0.742789   13.259332    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397237    2.552078   14.089371    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581022    0.389750   14.076870    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073949    2.210142   14.926779    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275244    0.023859   14.937863    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789980    1.861038   15.731202    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582902    3.995511   15.758426    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521563    1.454106   16.521586    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318529    3.618689   16.533788    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183159    1.093184   17.499087    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995904    3.268967   17.463307    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887387    0.751986   18.221974    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684383    2.924373   18.177745    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567511    0.429743   18.945677    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.331484    2.576054   18.907200    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861405    4.387052   10.064910    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683856    6.585596   10.077949    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.194296    8.403917   10.832556    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379078    6.250194   10.803556    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857693    8.076929   11.575511    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.044108    5.893825   11.547245    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543926    7.745102   12.474901    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.716871    5.509175   12.472574    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287046    7.343035   13.257072    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.511237    5.106324   13.252430    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.939252    6.966330   14.073709    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.208546    4.756667   14.081112    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.662276    6.598678   14.975484    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864679    4.373056   14.957047    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.401722    6.216272   15.779403    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.164816    8.460226   15.747728    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.121418    5.815407   16.557966    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.894045    8.062123   16.565731    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788117    5.458664   17.504622    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.596490    7.703691   17.546608    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.460536    5.123422   18.208516    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285119    7.347933   18.233661    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.152233    4.769144   19.015951    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.945047    6.984663   18.955534    ( 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 05:34:40  -137.609135  -3.02
iter:   2 05:36:05  -138.193898  -3.24  -2.79
iter:   3 05:37:29  -137.591441  -3.53  -2.37
iter:   4 05:38:50  -137.532789  -4.36  -2.83
iter:   5 05:40:12  -137.532525c -5.01  -3.45
iter:   6 05:41:35  -137.531474c -5.27  -3.47
iter:   7 05:42:57  -137.531221c -5.23  -3.66
iter:   8 05:44:19  -137.531242c -5.86  -3.86
iter:   9 05:45:42  -137.530999c -6.08  -3.95
iter:  10 05:47:05  -137.531851c -6.12  -3.93
iter:  11 05:48:28  -137.531273c -6.47  -3.99
iter:  12 05:49:49  -137.531302c -6.74  -4.27c
iter:  13 05:51:13  -137.531222c -6.73  -4.33c
iter:  14 05:52:38  -137.531210c -7.14  -4.52c
iter:  15 05:54:01  -137.531093c -7.29  -4.58c
iter:  16 05:55:25  -137.531214c -7.66c -4.65c

Converged after 16 iterations.

Dipole moment: (-155.309927, 2.627042, 0.032249) |e|*Ang

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

Kinetic:       -242.864339
Potential:      +41.803963
External:        +0.000000
XC:             +68.017643
Entropy (-ST):   -2.495639
Local:           -3.240661
--------------------------
Free energy:   -138.779033
Extrapolated:  -137.531214

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43957    1.52246
  0   355     -0.41060    1.40940
  0   356     -0.40006    1.36461
  0   357     -0.36670    1.21210

  1   354     -0.38452    1.29543
  1   355     -0.36679    1.21256
  1   356     -0.34404    1.10173
  1   357     -0.31243    0.94408


Fermi level: -0.32362

No gap

Forces in eV/Ang:
  0 Au   -0.01749   -0.00383    0.01263
  1 Au    0.00403    0.00103   -0.01167
  2 Pd   -0.00254    0.00017    0.00898
  3 Au    0.00016   -0.00207    0.00828
  4 Au    0.00728   -0.00208   -0.01692
  5 Pd   -0.00695    0.00038   -0.00796
  6 Pd    0.00271   -0.00603   -0.00912
  7 Pd    0.01078    0.00481   -0.00903
  8 Pd   -0.00042   -0.01545    0.00508
  9 Pd   -0.00276   -0.00095    0.00993
 10 Pd   -0.00248   -0.01449   -0.01743
 11 Pd    0.01088    0.01273   -0.00432
 12 Pd    0.00317   -0.00001   -0.00338
 13 Pd    0.00096    0.01999    0.00913
 14 Pd    0.00692   -0.00671   -0.00763
 15 Pd    0.00611   -0.00321   -0.01252
 16 Pd    0.00067    0.00534    0.01191
 17 Pd   -0.00765   -0.01270   -0.00519
 18 Pd   -0.00989   -0.00036   -0.01141
 19 Pd   -0.00368   -0.00025   -0.00482
 20 Pd   -0.00179    0.00653   -0.01085
 21 Pd   -0.00032    0.00891   -0.01633
 22 Pd   -0.00299   -0.00603    0.00115
 23 Pd    0.00084   -0.00097    0.00469
 24 Pd    0.00670    0.00855    0.00741
 25 Pd   -0.02491    0.00688    0.00700
 26 Pd   -0.00283   -0.00903   -0.00343
 27 Pd    0.00189    0.00401    0.00135
 28 Pd   -0.00002   -0.00123    0.01214
 29 Pd    0.00438    0.00377    0.02930
 30 Pd    0.00173   -0.00799    0.00898
 31 Au   -0.00098   -0.00644    0.00765
 32 Pd    0.01160    0.00836    0.00612
 33 Au    0.00175   -0.00207    0.00539
 34 Pd    0.00178   -0.00030    0.00488
 35 Pd    0.01247   -0.00570   -0.01339
 36 Au    0.01427   -0.01148    0.00346
 37 Pd   -0.01103   -0.01003    0.00633
 38 Au   -0.00256   -0.00975   -0.00299
 39 Au    0.01252    0.00838    0.00965
 40 Pd    0.00102    0.00339    0.00990
 41 Au   -0.00656    0.01724    0.03105
 42 Pd   -0.01088    0.00896   -0.00619
 43 Pd   -0.00268    0.01082   -0.00760
 44 Pd   -0.00920    0.00339   -0.00651
 45 Pd   -0.01787    0.00381    0.00529
 46 Au    0.01004   -0.00279   -0.00237
 47 Pd    0.01051   -0.00357    0.01374

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    31.799    31.799   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    139.201   139.201   1.1% |
Hamiltonian:                                21.465     0.110   0.0% |
 Atomic:                                     2.953     0.923   0.0% |
  XC Correction:                             2.031     2.031   0.0% |
 Calculate atomic Hamiltonians:             12.200    12.200   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 6.141     6.141   0.1% |
LCAO initialization:                       136.724     0.488   0.0% |
 LCAO eigensolver:                           9.125     0.002   0.0% |
  Calculate projections:                     0.054     0.054   0.0% |
  DenseAtomicCorrection:                     0.049     0.049   0.0% |
  Distribute overlap matrix:                 0.358     0.358   0.0% |
  Orbital Layouts:                           0.712     0.712   0.0% |
  Potential matrix:                          7.904     7.904   0.1% |
  Sum over cells:                            0.046     0.046   0.0% |
 LCAO to grid:                             125.234   125.234   1.0% |
 Set positions (LCAO WFS):                   1.876     0.431   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.007     1.007   0.0% |
  ST tci:                                    0.354     0.354   0.0% |
  mktci:                                     0.081     0.081   0.0% |
PWDescriptor:                                0.989     0.989   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               11779.046   530.351   4.4% |-|
 Davidson:                                9859.136  1927.364  15.8% |-----|
  Apply H:                                 941.246   925.847   7.6% |--|
   HMM T:                                   15.399    15.399   0.1% |
  Subspace diag:                          1649.982     0.041   0.0% |
   calc_h_matrix:                         1193.712   270.884   2.2% ||
    Apply H:                               922.829   906.913   7.5% |--|
     HMM T:                                 15.915    15.915   0.1% |
   diagonalize:                             34.464    34.464   0.3% |
   rotate_psi:                             421.765   421.765   3.5% ||
  calc. matrices:                         3573.421  1701.887  14.0% |-----|
   Apply H:                               1871.533  1840.421  15.1% |-----|
    HMM T:                                  31.112    31.112   0.3% |
  diagonalize:                             880.497   880.497   7.2% |--|
  rotate_psi:                              886.626   886.626   7.3% |--|
 Density:                                  855.764     0.009   0.0% |
  Atomic density matrices:                   2.213     2.213   0.0% |
  Mix:                                     327.189   327.189   2.7% ||
  Multipole moments:                         0.158     0.158   0.0% |
  Pseudo density:                          526.194   526.186   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              498.130     2.203   0.0% |
  Atomic:                                   93.830    47.798   0.4% |
   XC Correction:                           46.033    46.033   0.4% |
  Calculate atomic Hamiltonians:           263.149   263.149   2.2% ||
  Communicate:                               0.082     0.082   0.0% |
  Poisson:                                   1.157     1.157   0.0% |
  XC 3D grid:                              137.708   137.708   1.1% |
 Orthonormalize:                            35.666     0.003   0.0% |
  calc_s_matrix:                             5.938     5.938   0.0% |
  inverse-cholesky:                          0.485     0.485   0.0% |
  projections:                              19.892    19.892   0.2% |
  rotate_psi_s:                              9.346     9.346   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      61.591    61.591   0.5% |
-------------------------------------------------------------------
Total:                                             12170.858 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 05:55:49 2023
