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

User:   lacmarco@node036.cluster
Date:   Wed Mar 22 23:39:36 2023
Arch:   x86_64
Pid:    63097
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: 223.56 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             Pd              
             Pd     Pd      Au     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                APd            PPd                
          Pd             Pd             Pd        
                   Pd     Au      Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd    Au       Pd                
          Pd                                      
                          Pd                      
                    Au                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Au     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 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 Au     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 Au     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 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 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 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 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 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 23:42:50  -177.576899
iter:   2 23:43:53  -165.316881  -1.29  -1.20
iter:   3 23:44:57  -158.469363  -1.57  -1.27
iter:   4 23:46:00  -176.876519  -0.69  -1.31
iter:   5 23:47:04  -145.971072  -1.12  -1.39
iter:   6 23:48:08  -139.399427  -1.93  -1.76
iter:   7 23:49:11  -138.179941  -2.22  -1.83
iter:   8 23:50:15  -137.546140  -2.23  -1.93
iter:   9 23:51:13  -137.596833  -2.50  -2.06
iter:  10 23:52:17  -137.485169c -3.20  -2.18
iter:  11 23:53:22  -137.608083c -3.25  -2.22
iter:  12 23:54:26  -137.521436c -3.06  -2.23
iter:  13 23:55:29  -137.048909  -3.17  -2.27
iter:  14 23:56:33  -136.964163  -3.41  -2.50
iter:  15 23:57:36  -136.933167c -3.78  -2.67
iter:  16 23:58:40  -136.942476c -3.46  -2.78
iter:  17 23:59:43  -136.924998c -4.25  -2.87
iter:  18 00:00:47  -136.897546c -4.34  -2.90
iter:  19 00:01:49  -136.896567c -4.79  -3.23
iter:  20 00:02:53  -136.893613c -4.99  -3.29
iter:  21 00:03:56  -136.893206c -5.46  -3.44
iter:  22 00:04:59  -136.893399c -5.47  -3.51
iter:  23 00:06:03  -136.893905c -5.36  -3.53
iter:  24 00:07:07  -136.893653c -5.88  -3.60
iter:  25 00:08:10  -136.893408c -5.81  -3.66
iter:  26 00:09:13  -136.893226c -6.24  -3.80
iter:  27 00:10:17  -136.892975c -6.11  -3.92
iter:  28 00:11:20  -136.892906c -6.61  -4.03c
iter:  29 00:12:23  -136.892887c -6.79  -4.15c
iter:  30 00:13:27  -136.892862c -6.46  -4.22c
iter:  31 00:14:30  -136.892900c -7.22  -4.37c
iter:  32 00:15:33  -136.892886c -7.47c -4.35c

Converged after 32 iterations.

Dipole moment: (-157.576933, -0.485854, -0.051705) |e|*Ang

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

Kinetic:       -224.517009
Potential:      +26.447711
External:        +0.000000
XC:             +65.673054
Entropy (-ST):   -2.572806
Local:           -3.210239
--------------------------
Free energy:   -138.179289
Extrapolated:  -136.892886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40858    1.48993
  0   355     -0.39045    1.41805
  0   356     -0.35878    1.27932
  0   357     -0.33564    1.16962

  1   354     -0.36113    1.29014
  1   355     -0.33243    1.15397
  1   356     -0.32017    1.09364
  1   357     -0.30319    1.00903


Fermi level: -0.30139

No gap

Forces in eV/Ang:
  0 Au   -0.22900   -0.11604   -0.30128
  1 Pd    0.12324    0.20709    0.21474
  2 Pd   -0.02497    0.04038    0.18133
  3 Pd    0.05929    0.31599   -0.11829
  4 Pd   -0.11509    0.27390   -0.26008
  5 Pd   -0.19954    0.24242   -0.24872
  6 Pd    0.06430    0.44873   -0.25518
  7 Au   -0.45480    0.27209   -0.00658
  8 Pd    0.12002    0.07633   -0.12397
  9 Au    0.37081    0.07575    0.32035
 10 Pd   -0.24246   -0.04488   -0.15253
 11 Pd    0.22708    0.01365    0.29462
 12 Au    0.08145    0.07258    0.16239
 13 Pd   -0.19013   -0.23469    0.08440
 14 Pd    0.04661   -0.04659    0.16102
 15 Au   -0.27268    0.06571   -0.06873
 16 Pd    0.04629   -0.25609   -0.02463
 17 Au   -0.10617   -0.27077    0.09141
 18 Pd    0.08350   -0.28658    0.37953
 19 Pd    0.38434   -0.24267    0.43397
 20 Pd   -0.13882    0.02215   -0.15202
 21 Pd   -0.09422    0.08646   -0.01868
 22 Au   -0.00108    0.01097    0.02057
 23 Pd   -0.08005   -0.05063   -0.20461
 24 Pd    0.07092   -0.10244    0.48739
 25 Pd    0.08732   -0.16750    0.32293
 26 Au    0.22032   -0.29708   -0.75188
 27 Pd   -0.03864   -0.24201    0.11979
 28 Au    0.27030   -0.13231   -0.68408
 29 Pd   -0.07328   -0.26537   -0.21004
 30 Pd   -0.14914   -0.19433    0.17371
 31 Pd   -0.01246   -0.11723   -0.04368
 32 Pd   -0.10893   -0.45159    0.26142
 33 Pd    0.10760    0.02562   -0.13283
 34 Pd    0.08766   -0.17631    0.15614
 35 Pd   -0.04563    0.18859   -0.30779
 36 Pd   -0.04977    0.15349   -0.12304
 37 Pd    0.08657    0.10269   -0.22050
 38 Pd   -0.17051    0.38239   -0.14747
 39 Pd   -0.10078   -0.04195    0.13474
 40 Au    0.30961    0.28409   -0.11375
 41 Pd    0.11214   -0.01575   -0.09201
 42 Pd    0.13367    0.00459    0.32393
 43 Pd    0.17102   -0.10186    0.16416
 44 Pd   -0.22147    0.14522    0.07117
 45 Pd   -0.14243    0.23767   -0.05433
 46 Au   -0.00842    0.01017    0.43549
 47 Pd    0.00466    0.09530   -0.23974

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.257986   -0.011604    9.969872    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088396    2.219354   10.021474    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585610    4.034887   10.837520    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798849    1.863803   10.807558    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269377    3.691799   11.612765    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465746    1.490005   11.613901    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.980095    3.342841   12.432642    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.132999    1.126531   12.457502    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702516    2.939159   13.265149    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.932408    0.740456   13.309581    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.359047    2.560597   14.081680    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610815    0.367806   14.126395    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.084217    2.205903   14.932559    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261873   -0.023469   14.924760    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797582    1.827546   15.751808    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.560839    4.037420   15.728834    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490329    1.440154   16.552630    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.270269    3.637331   16.564234    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186829    1.070665   17.412433    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012099    3.273700   17.417877    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881446    0.735097   18.178664    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681092    2.940172   18.191998    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587999    0.367538   19.015310    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375288    2.560023   18.992791    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878350    4.387046   10.048739    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675176    6.579185   10.032293    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.200511    8.398431   10.744198    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379429    6.205293   10.831365    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.898288    8.048467   11.570366    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068744    5.836516   11.617770    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549123    7.675825   12.475531    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767605    5.484890   12.453792    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.269993    7.283658   13.303688    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496459    5.132733   13.264263    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.982431    6.944745   14.112547    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173916    4.782590   14.066154    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661467    6.611284   14.904016    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879916    4.407559   14.894270    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366242    6.267733   15.720960    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168401    8.423944   15.749181    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.107033    5.891462   16.543717    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882472    8.060124   16.545892    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782218    5.497072   17.406872    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581139    7.685071   17.390896    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.463553    5.144694   18.200984    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.266643    7.352584   18.188433    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.177637    4.764748   19.056802    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974131    6.971906   18.989279    ( 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 00:17:25  -142.758353  -1.35
iter:   2 00:18:35  -149.484204  -1.64  -1.90
iter:   3 00:19:45  -142.746679  -1.85  -1.74
iter:   4 00:20:55  -137.991447  -2.61  -1.91
iter:   5 00:22:04  -137.615997  -2.79  -2.33
iter:   6 00:23:13  -137.376133  -3.25  -2.40
iter:   7 00:24:21  -137.278807c -3.20  -2.56
iter:   8 00:25:30  -137.254060c -3.43  -2.73
iter:   9 00:26:38  -137.248908c -4.12  -2.89
iter:  10 00:27:47  -137.244113c -4.49  -2.97
iter:  11 00:28:57  -137.280375c -4.34  -3.06
iter:  12 00:30:06  -137.241464c -4.54  -2.87
iter:  13 00:31:15  -137.241040c -4.90  -3.22
iter:  14 00:32:25  -137.240621c -5.22  -3.36
iter:  15 00:33:35  -137.239947c -5.15  -3.46
iter:  16 00:34:44  -137.239257c -5.28  -3.58
iter:  17 00:35:52  -137.240044c -5.54  -3.76
iter:  18 00:37:01  -137.239425c -5.93  -3.60
iter:  19 00:38:10  -137.238937c -6.15  -3.73
iter:  20 00:39:19  -137.238827c -6.17  -3.93
iter:  21 00:40:29  -137.238759c -6.48  -4.02c
iter:  22 00:41:38  -137.238707c -6.65  -4.11c
iter:  23 00:42:48  -137.238679c -6.85  -4.20c
iter:  24 00:43:57  -137.238810c -6.72  -4.22c
iter:  25 00:45:07  -137.238671c -7.06  -4.06c
iter:  26 00:46:17  -137.238675c -7.11  -4.41c
iter:  27 00:47:27  -137.238694c -7.27  -4.51c
iter:  28 00:48:37  -137.238700c -7.50c -4.61c

Converged after 28 iterations.

Dipole moment: (-154.326626, 1.090324, -0.048017) |e|*Ang

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

Kinetic:       -236.616251
Potential:      +36.766760
External:        +0.000000
XC:             +67.115311
Entropy (-ST):   -2.573809
Local:           -3.217615
--------------------------
Free energy:   -138.525604
Extrapolated:  -137.238700

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40869    1.45928
  0   355     -0.39481    1.40278
  0   356     -0.36178    1.25603
  0   357     -0.34404    1.17141

  1   354     -0.36622    1.27662
  1   355     -0.33879    1.14584
  1   356     -0.32816    1.09346
  1   357     -0.31074    1.00663


Fermi level: -0.30941

No gap

Forces in eV/Ang:
  0 Au   -0.04559   -0.08246   -0.01509
  1 Pd    0.04130    0.01444    0.18857
  2 Pd    0.02240    0.03094    0.04274
  3 Pd   -0.03577   -0.00414   -0.00216
  4 Pd   -0.06511    0.08713   -0.20160
  5 Pd   -0.12721    0.04106   -0.20583
  6 Pd   -0.05508   -0.03749    0.09402
  7 Au    0.09844   -0.08624   -0.06933
  8 Pd    0.01873    0.00926   -0.01713
  9 Au   -0.01245   -0.13308   -0.21399
 10 Pd   -0.06881    0.06377    0.01225
 11 Pd    0.03469   -0.01799   -0.06569
 12 Au   -0.03216    0.06845    0.02846
 13 Pd    0.02584    0.05871    0.01164
 14 Pd    0.05796    0.01365    0.09435
 15 Au    0.00506    0.06958   -0.01493
 16 Pd    0.03762   -0.09377    0.03425
 17 Au    0.08093    0.12057    0.02215
 18 Pd    0.00104   -0.07750    0.21567
 19 Pd    0.03781    0.04174    0.24522
 20 Pd    0.00204   -0.03807   -0.01725
 21 Pd    0.03556    0.00668    0.03323
 22 Au   -0.03832    0.01246   -0.01249
 23 Pd   -0.08737   -0.01482   -0.10756
 24 Pd    0.07595    0.00380    0.14132
 25 Pd    0.13959   -0.18666    0.11222
 26 Au    0.02074   -0.04207   -0.14388
 27 Pd    0.00012    0.02380    0.01749
 28 Au   -0.08371    0.07350   -0.26250
 29 Pd   -0.03859    0.07213   -0.18029
 30 Pd   -0.01533    0.03252    0.01551
 31 Pd   -0.00890    0.05147    0.08182
 32 Pd    0.07871    0.15766   -0.12015
 33 Pd   -0.02885   -0.05055    0.04831
 34 Pd    0.08432    0.06949   -0.21398
 35 Pd   -0.04720   -0.08130    0.04856
 36 Pd   -0.05533   -0.03170    0.00778
 37 Pd   -0.02020   -0.01450   -0.01560
 38 Pd   -0.03079   -0.09351    0.06655
 39 Pd   -0.05992    0.04695   -0.02599
 40 Au   -0.07154   -0.24893    0.09122
 41 Pd    0.14274    0.03661    0.01011
 42 Pd    0.06238    0.02307    0.19474
 43 Pd    0.01145   -0.05991    0.18592
 44 Pd    0.00845    0.05668   -0.00050
 45 Pd   -0.02779   -0.04669    0.03291
 46 Au   -0.03672    0.06974    0.03341
 47 Pd   -0.03291    0.08651   -0.13594

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.248601   -0.022866    9.962446    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095285    2.224904   10.046261    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587587    4.039053   10.845679    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796063    1.869402   10.805055    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260034    3.706598   11.585682    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447977    1.499150   11.586571    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975288    3.347327   12.438061    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.135078    1.122289   12.449775    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706868    2.941637   13.260896    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.938147    0.727319   13.292259    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.346858    2.566728   14.080101    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618968    0.366095   14.124838    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.082252    2.214797   14.938789    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261064   -0.021529   14.927653    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804830    1.828150   15.765236    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.556170    4.046307   15.725880    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495340    1.424969   16.555913    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.277107    3.645362   16.568413    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188543    1.056679   17.443347    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.023607    3.273627   17.453073    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879010    0.731348   18.173860    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683185    2.942561   18.195283    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.583777    0.369114   19.014335    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364176    2.557428   18.977079    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888035    4.385501   10.073568    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692151    6.555514   10.050781    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.207005    8.388129   10.714021    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378701    6.203266   10.835577    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.894289    8.053991   11.528483    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.063109    5.839340   11.593981    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544586    7.675667   12.480559    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766391    5.488287   12.461925    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276535    7.292290   13.295525    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495358    5.127682   13.267015    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.993354    6.948985   14.092080    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167868    4.777290   14.065582    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654448    6.610750   14.902511    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879359    4.407937   14.888336    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.359599    6.264807   15.725430    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.159902    8.428288   15.748913    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.105122    5.869615   16.551538    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900268    8.063836   16.545237    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791617    5.499688   17.434426    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.585671    7.676552   17.414423    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.460237    5.153690   18.202292    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.260867    7.352018   18.191001    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.173451    4.772588   19.068808    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970613    6.983216   18.969783    ( 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 00:50:17  -139.349273  -1.99
iter:   2 00:51:27  -144.671420  -1.94  -2.10
iter:   3 00:52:36  -139.104973  -2.26  -1.88
iter:   4 00:53:45  -137.476580  -3.03  -2.18
iter:   5 00:54:54  -137.374557  -3.46  -2.71
iter:   6 00:56:02  -137.346968c -4.04  -2.82
iter:   7 00:57:18  -137.337783c -4.40  -3.03
iter:   8 00:58:27  -137.333876c -4.38  -3.12
iter:   9 00:59:35  -137.333192c -4.80  -3.26
iter:  10 01:00:44  -137.333134c -5.25  -3.34
iter:  11 01:01:54  -137.331887c -5.35  -3.38
iter:  12 01:03:02  -137.331488c -5.10  -3.54
iter:  13 01:04:12  -137.331434c -5.82  -3.73
iter:  14 01:05:21  -137.331368c -6.06  -3.81
iter:  15 01:06:30  -137.331050c -5.81  -3.83
iter:  16 01:07:39  -137.331154c -6.14  -4.07c
iter:  17 01:08:48  -137.330986c -6.45  -3.98
iter:  18 01:09:57  -137.330927c -6.91  -4.18c
iter:  19 01:11:06  -137.330922c -6.94  -4.29c
iter:  20 01:12:15  -137.330889c -6.89  -4.37c
iter:  21 01:13:25  -137.330879c -7.28  -4.42c
iter:  22 01:14:35  -137.330880c -7.47c -4.62c

Converged after 22 iterations.

Dipole moment: (-153.762280, 1.191251, -0.045145) |e|*Ang

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

Kinetic:       -239.519616
Potential:      +39.091823
External:        +0.000000
XC:             +67.621575
Entropy (-ST):   -2.562317
Local:           -3.243503
--------------------------
Free energy:   -138.612039
Extrapolated:  -137.330880

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41464    1.45565
  0   355     -0.39814    1.38792
  0   356     -0.36474    1.23770
  0   357     -0.35342    1.18362

  1   354     -0.37513    1.28607
  1   355     -0.34496    1.14245
  1   356     -0.33372    1.08700
  1   357     -0.31700    1.00365


Fermi level: -0.31627

No gap

Forces in eV/Ang:
  0 Au   -0.00488   -0.04321    0.03488
  1 Pd    0.00588   -0.01579    0.08022
  2 Pd    0.01844   -0.00276   -0.00304
  3 Pd   -0.04313   -0.03300   -0.01138
  4 Pd   -0.00681   -0.03785   -0.08234
  5 Pd    0.02264   -0.01474   -0.10890
  6 Pd   -0.06825   -0.06888    0.15904
  7 Au   -0.00184   -0.02129   -0.00606
  8 Pd   -0.06827   -0.05282    0.02431
  9 Au   -0.03484   -0.00182   -0.08192
 10 Pd    0.04390   -0.00739   -0.03138
 11 Pd   -0.03172    0.01610   -0.13831
 12 Au    0.01541   -0.03425    0.03876
 13 Pd    0.05858    0.05914    0.01643
 14 Pd   -0.01721    0.00069   -0.04801
 15 Au    0.02775   -0.00606    0.06190
 16 Pd    0.07406    0.03579   -0.01254
 17 Au    0.02129   -0.00100    0.02397
 18 Pd   -0.01818    0.04233    0.08792
 19 Pd   -0.03330    0.03184    0.12931
 20 Pd    0.01955   -0.03280    0.00617
 21 Pd    0.06016    0.00437    0.03007
 22 Au   -0.03725    0.01204    0.02352
 23 Pd   -0.05007    0.02577   -0.04639
 24 Pd    0.05240    0.02475    0.03377
 25 Pd    0.08920   -0.12638    0.02835
 26 Au   -0.05773    0.01309   -0.12430
 27 Pd    0.01493    0.07657   -0.00560
 28 Au   -0.01242    0.03078   -0.17823
 29 Pd   -0.00907    0.04555   -0.09188
 30 Pd   -0.00656    0.07686   -0.00887
 31 Pd   -0.02705    0.06969    0.07189
 32 Pd    0.04531    0.08950   -0.07347
 33 Pd   -0.00170    0.03802    0.04356
 34 Pd   -0.01894    0.02784   -0.06900
 35 Pd   -0.02435    0.00383   -0.00528
 36 Pd   -0.00445   -0.02125    0.06897
 37 Pd   -0.03630   -0.01908    0.08172
 38 Pd    0.01615   -0.03835    0.00746
 39 Pd    0.04127   -0.02354   -0.05390
 40 Au    0.02231   -0.04330   -0.05719
 41 Pd   -0.00934   -0.07075   -0.05264
 42 Pd   -0.00068    0.01152    0.08893
 43 Pd   -0.01336   -0.01535    0.10741
 44 Pd    0.05386   -0.02009    0.02549
 45 Pd    0.02593   -0.08293    0.03138
 46 Au   -0.05498    0.04374    0.03188
 47 Pd   -0.04193    0.05750   -0.06907

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.241538   -0.035329    9.961462    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100345    2.227006   10.071008    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590943    4.040795   10.850528    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788990    1.870065   10.801039    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253899    3.709911   11.559180    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.441907    1.503282   11.556059    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963620    3.343489   12.461733    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.130865    1.120168   12.445570    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699596    2.935466   13.261502    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.939167    0.722374   13.276011    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.345881    2.567687   14.073076    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619950    0.367968   14.106332    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.084630    2.214073   14.948973    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267601   -0.014233   14.932239    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805730    1.828014   15.765246    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.555555    4.049782   15.733309    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509143    1.421370   16.555118    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.282062    3.645696   16.574752    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187381    1.054249   17.473552    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.027406    3.275862   17.491910    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879494    0.725048   18.171191    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692183    2.945130   18.201013    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.576362    0.371710   19.017712    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.351116    2.559721   18.961346    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900760    4.387529   10.094167    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.713663    6.524731   10.066183    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.203282    8.382688   10.674678    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380253    6.211475   10.837745    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.893595    8.059560   11.476806    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058615    5.844620   11.567933    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540129    7.685202   12.483140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761653    5.499028   12.475748    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284979    7.304685   13.283748    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495778    5.131613   13.273362    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.995955    6.953109   14.074747    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.161177    4.777654   14.061293    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.650326    6.608925   14.911042    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874538    4.406284   14.895928    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.357483    6.261811   15.726866    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161556    8.426085   15.742053    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.110978    5.856955   16.544922    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907444    8.054488   16.536013    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.796837    5.502572   17.462798    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587337    7.669603   17.442233    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.464684    5.155921   18.207453    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.260892    7.341718   18.196253    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.163284    4.782590   19.083236    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.962840    6.997648   18.948665    ( 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 01:16:15  -138.739010  -2.03
iter:   2 01:17:23  -138.284212  -2.24  -2.17
iter:   3 01:18:31  -137.516882  -3.03  -2.35
iter:   4 01:19:39  -137.512133  -3.60  -2.65
iter:   5 01:20:48  -137.404268c -4.08  -2.65
iter:   6 01:21:55  -137.394592c -4.11  -3.00
iter:   7 01:23:03  -137.391077c -4.57  -3.12
iter:   8 01:24:12  -137.389285c -4.63  -3.22
iter:   9 01:25:21  -137.388585c -5.00  -3.35
iter:  10 01:26:29  -137.390632c -4.97  -3.47
iter:  11 01:27:37  -137.388837c -5.35  -3.43
iter:  12 01:28:46  -137.388330c -5.61  -3.59
iter:  13 01:29:54  -137.388019c -5.96  -3.81
iter:  14 01:31:01  -137.387989c -5.88  -3.83
iter:  15 01:32:09  -137.387855c -6.06  -4.03c
iter:  16 01:33:16  -137.387824c -6.44  -4.18c
iter:  17 01:34:23  -137.387849c -6.66  -4.19c
iter:  18 01:35:30  -137.387723c -6.75  -4.11c
iter:  19 01:36:38  -137.387636c -6.78  -4.38c
iter:  20 01:37:46  -137.387660c -7.21  -4.46c
iter:  21 01:38:54  -137.387666c -7.44c -4.59c

Converged after 21 iterations.

Dipole moment: (-154.073191, 1.134326, -0.043765) |e|*Ang

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

Kinetic:       -242.595215
Potential:      +41.564106
External:        +0.000000
XC:             +68.151490
Entropy (-ST):   -2.547758
Local:           -3.234169
--------------------------
Free energy:   -138.661545
Extrapolated:  -137.387666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42474    1.45717
  0   355     -0.40418    1.37215
  0   356     -0.37269    1.22936
  0   357     -0.36432    1.18934

  1   354     -0.38706    1.29618
  1   355     -0.35415    1.13987
  1   356     -0.34102    1.07499
  1   357     -0.32697    1.00489


Fermi level: -0.32599

No gap

Forces in eV/Ang:
  0 Au    0.00359    0.00022    0.01481
  1 Pd   -0.00256   -0.00411   -0.02061
  2 Pd    0.01375   -0.05332    0.03023
  3 Pd   -0.02774   -0.02631   -0.01339
  4 Pd    0.01691   -0.03668    0.01216
  5 Pd    0.04833   -0.01780   -0.03830
  6 Pd   -0.02831    0.00459    0.07857
  7 Au   -0.01941   -0.00557    0.03704
  8 Pd   -0.02615    0.00405    0.02623
  9 Au   -0.04596    0.00301   -0.05436
 10 Pd    0.03660    0.00703   -0.03473
 11 Pd   -0.02744    0.00516   -0.08219
 12 Au    0.00246   -0.05325    0.07969
 13 Pd    0.02445   -0.00582    0.03606
 14 Pd   -0.00619   -0.01590   -0.02710
 15 Au    0.01993   -0.05179    0.03360
 16 Pd   -0.01540    0.00206   -0.06194
 17 Au    0.03623   -0.00545   -0.02773
 18 Pd    0.02200    0.02594    0.00446
 19 Pd   -0.04045    0.01021    0.04689
 20 Pd    0.01277    0.01199   -0.01928
 21 Pd    0.00467   -0.01428    0.00332
 22 Au   -0.02174    0.00759   -0.00612
 23 Pd   -0.01100    0.02932    0.06293
 24 Pd   -0.00001    0.00130    0.01546
 25 Pd    0.02043   -0.03666   -0.03836
 26 Au   -0.03512    0.04374   -0.06922
 27 Pd    0.03655    0.02933    0.00356
 28 Au   -0.00213   -0.00944   -0.09258
 29 Pd    0.01925    0.00252   -0.01589
 30 Pd   -0.01682    0.04283    0.01284
 31 Pd   -0.02697    0.01991    0.05873
 32 Pd    0.00118    0.02734   -0.03503
 33 Pd   -0.01329    0.04039    0.01292
 34 Pd   -0.03837    0.01385   -0.04131
 35 Pd   -0.01502    0.02928   -0.03088
 36 Pd    0.03673    0.02183    0.06701
 37 Pd    0.00415   -0.01169    0.10720
 38 Pd    0.04017    0.02395   -0.00717
 39 Pd    0.04778   -0.03976   -0.01083
 40 Au   -0.00253    0.01475   -0.05267
 41 Pd   -0.01358    0.00629   -0.06473
 42 Pd   -0.01736   -0.01749    0.03093
 43 Pd   -0.01617    0.03425    0.02638
 44 Pd    0.03929   -0.03833    0.03818
 45 Pd    0.03178   -0.03108   -0.01886
 46 Au   -0.02326    0.01767    0.00858
 47 Pd   -0.03256    0.00156    0.01230

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.237877   -0.041169    9.961367    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102945    2.228424   10.080175    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594205    4.034509   10.858136    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782587    1.868063   10.797336    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252578    3.708971   11.547781    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.443269    1.504072   11.536273    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955477    3.344672   12.480225    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.126706    1.118305   12.448159    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694925    2.934993   13.264388    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.934539    0.718865   13.260660    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.348028    2.570159   14.065626    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618270    0.368886   14.089574    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.085342    2.208148   14.964726    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272458   -0.013025   14.939391    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806644    1.825746   15.764343    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.556906    4.045195   15.739457    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511774    1.417195   16.546627    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.289880    3.646271   16.573472    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190704    1.054033   17.489308    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.025533    3.277577   17.517078    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880764    0.724322   18.166484    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695596    2.944388   18.203697    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.570347    0.373849   19.017576    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343581    2.563958   18.962603    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906312    4.387802   10.107799    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.726068    6.505978   10.069115    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.198868    8.384961   10.646738    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.385731    6.217164   10.839884    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.892661    8.060663   11.439839    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058901    5.846620   11.553371    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535350    7.693647   12.486974    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756215    5.505344   12.489570    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288635    7.313121   13.274197    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493905    5.137491   13.277323    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.993514    6.956845   14.060099    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155886    4.781146   14.055126    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.652977    6.611681   14.922520    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873835    4.404377   14.911886    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.361079    6.264388   15.726934    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166988    8.420598   15.738767    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.112252    5.851544   16.536992    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.911265    8.053598   16.523923    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.797883    5.501383   17.481096    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586640    7.670745   17.458666    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470549    5.153069   18.214721    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.264079    7.334669   18.195416    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.156300    4.789481   19.091484    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.955324    7.004258   18.940342    ( 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 01:40:34  -137.769694  -2.42
iter:   2 01:41:42  -137.672185  -2.77  -2.44
iter:   3 01:42:50  -137.423732c -3.51  -2.58
iter:   4 01:43:59  -137.460786c -4.05  -3.06
iter:   5 01:45:07  -137.416000c -4.36  -2.86
iter:   6 01:46:16  -137.410077c -4.50  -3.18
iter:   7 01:47:23  -137.409236c -4.83  -3.39
iter:   8 01:48:31  -137.408689c -5.16  -3.47
iter:   9 01:49:39  -137.408886c -5.25  -3.57
iter:  10 01:50:46  -137.408653c -5.49  -3.75
iter:  11 01:51:54  -137.409115c -5.64  -3.73
iter:  12 01:53:03  -137.408359c -6.06  -3.70
iter:  13 01:54:13  -137.408298c -6.36  -3.99
iter:  14 01:55:23  -137.408192c -6.35  -4.08c
iter:  15 01:56:32  -137.408170c -6.30  -4.23c
iter:  16 01:57:42  -137.408103c -6.88  -4.40c
iter:  17 01:58:51  -137.408127c -7.02  -4.43c
iter:  18 02:00:00  -137.408127c -7.29  -4.33c
iter:  19 02:01:10  -137.408111c -7.31  -4.52c
iter:  20 02:02:26  -137.408110c -7.50c -4.67c

Converged after 20 iterations.

Dipole moment: (-154.553029, 1.321743, -0.042510) |e|*Ang

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

Kinetic:       -244.671139
Potential:      +43.247027
External:        +0.000000
XC:             +68.520500
Entropy (-ST):   -2.538881
Local:           -3.235058
--------------------------
Free energy:   -138.677551
Extrapolated:  -137.408110

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43119    1.45793
  0   355     -0.40897    1.36581
  0   356     -0.38086    1.23835
  0   357     -0.37029    1.18790

  1   354     -0.39471    1.30248
  1   355     -0.36021    1.13888
  1   356     -0.34528    1.06501
  1   357     -0.33357    1.00657


Fermi level: -0.33226

No gap

Forces in eV/Ang:
  0 Au    0.00505    0.01423    0.00191
  1 Pd   -0.01696    0.00983   -0.03920
  2 Pd   -0.00399   -0.03247    0.03607
  3 Pd    0.00441   -0.00887    0.00305
  4 Pd    0.02747   -0.01862    0.05340
  5 Pd    0.02491   -0.02475    0.01445
  6 Pd    0.00519    0.01157    0.01782
  7 Au   -0.00424    0.01567    0.03156
  8 Pd   -0.01257    0.00707    0.01467
  9 Au   -0.02641    0.02988   -0.01025
 10 Pd    0.01198    0.00596   -0.01747
 11 Pd   -0.02638    0.00741   -0.04421
 12 Au    0.02051   -0.03813    0.03285
 13 Pd   -0.00452   -0.01912    0.01930
 14 Pd   -0.01552   -0.01999   -0.03629
 15 Au    0.03925   -0.01579    0.01802
 16 Pd   -0.01259    0.02199   -0.02451
 17 Au   -0.02208   -0.01858    0.00312
 18 Pd    0.00020    0.01634   -0.02510
 19 Pd   -0.02531    0.00514    0.00053
 20 Pd    0.01109    0.02248   -0.01522
 21 Pd   -0.02416   -0.01717   -0.00546
 22 Au   -0.00808    0.00426   -0.02793
 23 Pd    0.02063    0.00891    0.03967
 24 Pd   -0.01493   -0.01508    0.01362
 25 Pd   -0.01054    0.01090   -0.02497
 26 Au   -0.00466    0.02560   -0.02806
 27 Pd    0.01703   -0.01161    0.00634
 28 Au    0.00710   -0.02770   -0.03889
 29 Pd    0.01644    0.00291    0.01698
 30 Pd   -0.02026   -0.01243   -0.00816
 31 Pd    0.00618   -0.00380    0.01710
 32 Pd   -0.02931   -0.01079   -0.00731
 33 Pd   -0.02200    0.03343    0.00115
 34 Pd   -0.01560   -0.00407    0.00423
 35 Pd    0.00974    0.02260   -0.01805
 36 Pd    0.02616    0.00714    0.03739
 37 Pd    0.01583    0.00155    0.06778
 38 Pd    0.01418    0.00849   -0.00133
 39 Pd    0.04266   -0.01866   -0.01348
 40 Au    0.01790    0.04722   -0.01164
 41 Pd   -0.02952    0.00455   -0.01860
 42 Pd   -0.01424   -0.00907   -0.00796
 43 Pd   -0.00150    0.02214   -0.00675
 44 Pd    0.00346   -0.02140    0.00105
 45 Pd    0.00998    0.01387   -0.03036
 46 Au    0.00353   -0.00608   -0.00447
 47 Pd   -0.00579   -0.02411    0.02083

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.237876   -0.040733    9.961777    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101437    2.229704   10.077818    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594372    4.029852   10.863680    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781892    1.866369   10.797263    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255373    3.706898   11.551476    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445826    1.501246   11.534028    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954493    3.345555   12.485918    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.126678    1.119085   12.451884    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692743    2.935763   13.266581    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.930247    0.720999   13.255481    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.349567    2.571696   14.062672    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614862    0.369778   14.081108    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.087617    2.203079   14.970997    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272976   -0.014537   14.942746    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805248    1.823149   15.760314    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.562116    4.043017   15.742486    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510838    1.418863   16.542690    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.289003    3.645176   16.573711    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191141    1.055736   17.489621    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.022091    3.278952   17.521981    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882429    0.726648   18.164004    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693513    2.942177   18.203667    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.568251    0.374742   19.014099    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.344470    2.565598   18.967057    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.905751    4.386155   10.111866    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.727433    6.503505   10.066955    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.197586    8.388386   10.639097    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388616    6.216988   10.840955    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.892567    8.058105   11.428742    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060739    5.847990   11.552321    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532266    7.693786   12.486486    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756119    5.506256   12.494215    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286266    7.314523   13.270889    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490696    5.142007   13.278482    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.991749    6.957527   14.056923    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.156022    4.783655   14.052676    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.656195    6.612586   14.928854    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875420    4.404090   14.922467    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.363274    6.264803   15.727363    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172611    8.417904   15.736371    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.113815    5.854525   16.535146    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.909099    8.054275   16.520082    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.796600    5.500264   17.483758    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586265    7.673283   17.461298    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472092    5.150310   18.215835    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.265701    7.334773   18.191913    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.155476    4.790198   19.091940    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.953314    7.002794   18.940983    ( 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 02:04:07  -137.429053  -3.30
iter:   2 02:05:16  -137.547909  -3.90  -3.13
iter:   3 02:06:24  -137.422407c -4.20  -2.68
iter:   4 02:07:33  -137.414830c -5.05  -3.23
iter:   5 02:08:41  -137.413988c -5.41  -3.57
iter:   6 02:09:50  -137.413716c -5.51  -3.66
iter:   7 02:10:59  -137.413415c -5.69  -3.79
iter:   8 02:12:08  -137.413506c -5.98  -3.93
iter:   9 02:13:13  -137.413598c -6.16  -4.02c
iter:  10 02:14:18  -137.413535c -6.47  -4.04c
iter:  11 02:15:23  -137.413490c -6.61  -4.15c
iter:  12 02:16:28  -137.413495c -6.88  -4.37c
iter:  13 02:17:34  -137.413434c -7.17  -4.48c
iter:  14 02:18:39  -137.413446c -7.27  -4.58c
iter:  15 02:19:44  -137.413413c -7.39  -4.72c
iter:  16 02:20:50  -137.413426c -7.79c -4.77c

Converged after 16 iterations.

Dipole moment: (-154.681881, 1.453301, -0.040981) |e|*Ang

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

Kinetic:       -245.129961
Potential:      +43.636471
External:        +0.000000
XC:             +68.580058
Entropy (-ST):   -2.538345
Local:           -3.230821
--------------------------
Free energy:   -138.682598
Extrapolated:  -137.413426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43286    1.46045
  0   355     -0.41014    1.36641
  0   356     -0.38322    1.24462
  0   357     -0.37185    1.19048

  1   354     -0.39596    1.30348
  1   355     -0.36098    1.13761
  1   356     -0.34583    1.06266
  1   357     -0.33468    1.00698


Fermi level: -0.33329

No gap

Forces in eV/Ang:
  0 Au    0.00786    0.00733    0.00088
  1 Pd   -0.01252    0.01152   -0.01728
  2 Pd   -0.00321   -0.00183    0.01883
  3 Pd    0.00702    0.00158   -0.00280
  4 Pd    0.01009    0.00249    0.03872
  5 Pd    0.00578   -0.01545    0.01818
  6 Pd    0.01218    0.01511    0.00080
  7 Au   -0.00278    0.00495    0.00549
  8 Pd   -0.00020    0.00843    0.01548
  9 Au   -0.00273    0.00222   -0.00849
 10 Pd   -0.00035    0.00391   -0.00477
 11 Pd   -0.00915   -0.00598   -0.01264
 12 Au   -0.00150    0.00417    0.00908
 13 Pd   -0.01634   -0.01246   -0.00060
 14 Pd    0.00795    0.00025   -0.01993
 15 Au    0.00260   -0.00326   -0.00348
 16 Pd   -0.01092    0.00299   -0.01072
 17 Au    0.00236   -0.00596   -0.00093
 18 Pd   -0.00362    0.00115   -0.01549
 19 Pd   -0.01242    0.00441   -0.00302
 20 Pd   -0.00415    0.00739   -0.00945
 21 Pd   -0.01628   -0.00374   -0.00803
 22 Au    0.00087   -0.00035   -0.02423
 23 Pd    0.01307   -0.00408    0.01669
 24 Pd   -0.00567   -0.01232    0.01020
 25 Pd   -0.00069   -0.00658   -0.01387
 26 Au    0.00046    0.00620   -0.01452
 27 Pd    0.00105   -0.01745   -0.00293
 28 Au   -0.00274   -0.01873   -0.01451
 29 Pd    0.00641    0.00644    0.01232
 30 Pd   -0.00960   -0.01191   -0.00663
 31 Pd    0.00204   -0.00680    0.00673
 32 Pd   -0.01946   -0.01001    0.00128
 33 Pd   -0.00481    0.00852    0.00448
 34 Pd    0.00732   -0.00133    0.00038
 35 Pd    0.01119    0.00637    0.00857
 36 Pd   -0.00140    0.00742    0.00990
 37 Pd    0.01644    0.00395    0.01857
 38 Pd    0.01110    0.00633   -0.00373
 39 Pd    0.00764   -0.00869   -0.01621
 40 Au    0.00170    0.01709    0.00328
 41 Pd   -0.00141    0.00356   -0.00520
 42 Pd    0.00016    0.00013   -0.00648
 43 Pd    0.00114    0.00441   -0.00950
 44 Pd   -0.00987    0.00098    0.00207
 45 Pd    0.00304    0.01813   -0.01974
 46 Au    0.00813   -0.00462   -0.00203
 47 Pd    0.00260   -0.01435    0.01439

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    31.767    31.767   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    119.462   119.462   1.2% |
Hamiltonian:                                21.101     0.098   0.0% |
 Atomic:                                     4.493     2.852   0.0% |
  XC Correction:                             1.641     1.641   0.0% |
 Calculate atomic Hamiltonians:             11.058    11.058   0.1% |
 Communicate:                                0.440     0.440   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 4.957     4.957   0.1% |
LCAO initialization:                       108.012     0.566   0.0% |
 LCAO eigensolver:                           6.434     0.002   0.0% |
  Calculate projections:                     0.051     0.051   0.0% |
  DenseAtomicCorrection:                     0.042     0.042   0.0% |
  Distribute overlap matrix:                 0.062     0.062   0.0% |
  Orbital Layouts:                           0.498     0.498   0.0% |
  Potential matrix:                          5.736     5.736   0.1% |
  Sum over cells:                            0.042     0.042   0.0% |
 LCAO to grid:                              98.845    98.845   1.0% |
 Set positions (LCAO WFS):                   2.168     0.448   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.261     1.261   0.0% |
  ST tci:                                    0.336     0.336   0.0% |
  mktci:                                     0.122     0.122   0.0% |
PWDescriptor:                                0.782     0.782   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                9362.488   399.418   4.1% |-|
 Davidson:                                7807.541  1501.147  15.5% |-----|
  Apply H:                                 826.108   811.997   8.4% |--|
   HMM T:                                   14.110    14.110   0.1% |
  Subspace diag:                          1372.452     0.035   0.0% |
   calc_h_matrix:                         1027.242   209.205   2.2% ||
    Apply H:                               818.037   803.041   8.3% |--|
     HMM T:                                 14.996    14.996   0.2% |
   diagonalize:                             29.438    29.438   0.3% |
   rotate_psi:                             315.737   315.737   3.3% ||
  calc. matrices:                         2957.864  1313.940  13.6% |----|
   Apply H:                               1643.925  1615.687  16.7% |------|
    HMM T:                                  28.238    28.238   0.3% |
  diagonalize:                             527.153   527.153   5.4% |-|
  rotate_psi:                              622.817   622.817   6.4% |--|
 Density:                                  740.454     0.007   0.0% |
  Atomic density matrices:                   2.576     2.576   0.0% |
  Mix:                                     287.141   287.141   3.0% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          450.614   450.608   4.6% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              388.032     2.247   0.0% |
  Atomic:                                   46.610    15.690   0.2% |
   XC Correction:                           30.920    30.920   0.3% |
  Calculate atomic Hamiltonians:           230.662   230.662   2.4% ||
  Communicate:                               2.107     2.107   0.0% |
  Poisson:                                   1.094     1.094   0.0% |
  XC 3D grid:                              105.312   105.312   1.1% |
 Orthonormalize:                            27.042     0.003   0.0% |
  calc_s_matrix:                             4.299     4.299   0.0% |
  inverse-cholesky:                          0.493     0.493   0.0% |
  projections:                              15.278    15.278   0.2% |
  rotate_psi_s:                              6.969     6.969   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      48.399    48.399   0.5% |
-------------------------------------------------------------------
Total:                                              9692.049 100.0%

Memory usage: 1.34 GiB
Date: Thu Mar 23 02:21:09 2023
