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

User:   lacmarco@node025.cluster
Date:   Fri Mar 24 10:24:49 2023
Arch:   x86_64
Pid:    76389
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: -10381091.531122

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: 223.89 MiB
  Calculator: 693.77 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: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 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: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Pd      Au     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            APd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Au          
                PPd    Pd       Pd                
          Au                                      
                          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 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 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 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 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 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 Au    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 10:28:42  -179.041802
iter:   2 10:29:53  -167.036154  -1.29  -1.20
iter:   3 10:31:04  -159.320489  -1.60  -1.27
iter:   4 10:32:16  -144.200925  -0.59  -1.31
iter:   5 10:33:29  -148.650137  -1.60  -1.71
iter:   6 10:34:40  -141.564801  -1.98  -1.70
iter:   7 10:35:49  -139.507425  -2.20  -1.82
iter:   8 10:36:57  -139.134227  -2.59  -1.97
iter:   9 10:38:04  -138.613432  -2.54  -2.01
iter:  10 10:39:12  -138.468160  -2.93  -2.12
iter:  11 10:40:21  -138.747322c -2.93  -2.18
iter:  12 10:41:25  -138.170709  -3.15  -2.20
iter:  13 10:42:28  -137.861496  -2.77  -2.31
iter:  14 10:43:28  -137.841953c -3.25  -2.57
iter:  15 10:44:24  -137.827818c -4.11  -2.70
iter:  16 10:45:22  -137.846915c -4.13  -2.72
iter:  17 10:46:22  -137.923315c -3.82  -2.75
iter:  18 10:47:21  -137.812755c -4.14  -2.61
iter:  19 10:48:21  -137.807108c -4.40  -2.95
iter:  20 10:49:14  -137.806323c -4.96  -3.13
iter:  21 10:50:07  -137.805273c -5.18  -3.18
iter:  22 10:50:59  -137.806293c -4.81  -3.30
iter:  23 10:51:53  -137.808710c -5.15  -3.34
iter:  24 10:52:46  -137.804200c -5.29  -3.29
iter:  25 10:53:39  -137.803517c -5.97  -3.60
iter:  26 10:54:32  -137.803053c -5.78  -3.69
iter:  27 10:55:25  -137.802979c -5.84  -3.85
iter:  28 10:56:19  -137.802884c -6.70  -3.93
iter:  29 10:57:12  -137.803020c -6.60  -3.99
iter:  30 10:58:05  -137.802943c -6.65  -3.85
iter:  31 10:58:59  -137.802798c -6.43  -4.11c
iter:  32 10:59:53  -137.802799c -6.90  -4.39c
iter:  33 11:00:48  -137.802807c -7.67c -4.59c

Converged after 33 iterations.

Dipole moment: (-156.640779, 0.858163, 0.093224) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -230.444842
Potential:      +27.450855
External:        +0.000000
XC:             +69.947874
Entropy (-ST):   -2.645008
Local:           -3.434191
--------------------------
Free energy:   -139.125311
Extrapolated:  -137.802807

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40343    1.52377
  0   358     -0.38047    1.43556
  0   359     -0.35520    1.32782
  0   360     -0.33393    1.22984

  1   357     -0.32619    1.19285
  1   358     -0.31551    1.14095
  1   359     -0.30251    1.07677
  1   360     -0.28600    0.99437


Fermi level: -0.28713

No gap

Forces in eV/Ang:
  0 Au    0.09681    0.07329   -0.05393
  1 Pd    0.07656   -0.04576    0.29810
  2 Pd   -0.02061   -0.02173    0.09763
  3 Au    0.08058   -0.06369   -0.33839
  4 Au   -0.03930    0.06967   -0.58610
  5 Pd   -0.12033    0.03169   -0.13590
  6 Pd   -0.02289    0.10543    0.07060
  7 Pd    0.07979    0.05623   -0.02161
  8 Pd    0.09364    0.02881    0.22910
  9 Pd   -0.00188    0.11588   -0.02883
 10 Pd   -0.10270    0.06055    0.21571
 11 Pd   -0.00663    0.15563    0.06601
 12 Pd    0.05394    0.26630   -0.10370
 13 Au   -0.24438    0.05090   -0.13331
 14 Pd    0.08045    0.15775   -0.03325
 15 Pd    0.06058   -0.04965   -0.13247
 16 Pd   -0.04822    0.03780    0.16910
 17 Pd   -0.04709   -0.18349    0.06640
 18 Pd   -0.07364    0.26599    0.42920
 19 Pd   -0.00833   -0.30877    0.27723
 20 Pd    0.16149    0.16402    0.03580
 21 Pd    0.08067   -0.14651   -0.11427
 22 Pd   -0.06460    0.10350   -0.47317
 23 Pd   -0.08481    0.06426   -0.50032
 24 Pd    0.01746    0.01498    0.38530
 25 Au   -0.11312   -0.12743   -0.07178
 26 Pd    0.04379   -0.09385    0.14409
 27 Pd    0.13765   -0.05098    0.13542
 28 Pd   -0.08874    0.03288   -0.23007
 29 Pd   -0.00597    0.08485   -0.31189
 30 Pd   -0.10675   -0.00574    0.07263
 31 Pd   -0.04795   -0.09683    0.01746
 32 Pd   -0.06175   -0.14201   -0.27759
 33 Pd   -0.04301    0.02471    0.15391
 34 Au    0.22893   -0.01382   -0.32584
 35 Pd   -0.11290   -0.15225    0.06511
 36 Pd    0.13627   -0.07463   -0.19543
 37 Pd    0.09823   -0.33303   -0.28376
 38 Pd   -0.32031   -0.32021   -0.19445
 39 Au    0.04751    0.47111   -0.09277
 40 Au    0.02675   -0.48089    0.19945
 41 Pd    0.32291    0.27861    0.22617
 42 Au    0.29391   -0.06492    0.71100
 43 Pd   -0.07698    0.06223    0.37104
 44 Pd    0.05397   -0.13977   -0.05347
 45 Au   -0.30235    0.09432    0.71901
 46 Pd   -0.13499   -0.14825   -0.28497
 47 Pd    0.03169    0.19022   -0.16975

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.290567    0.007329    9.994607    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083728    2.194069   10.029810    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586045    4.028676   10.829150    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.800979    1.825835   10.785548    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.276956    3.671375   11.580164    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473667    1.468932   11.625183    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971376    3.308510   12.465220    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186458    1.104946   12.455999    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699877    2.934408   13.300457    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895140    0.744470   13.274663    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373023    2.571141   14.118504    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587443    0.382004   14.103534    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081466    2.225275   14.905949    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.256448    0.005090   14.902989    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800966    1.847979   15.732381    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594164    4.025884   15.722459    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480878    1.469544   16.572003    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276177    3.646059   16.561733    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171114    1.125922   17.417400    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972832    3.267090   17.402203    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911477    0.749284   18.197447    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698580    2.916876   18.182439    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581647    0.376791   18.965935    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374811    2.571512   18.963221    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873004    4.398788   10.038530    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.655133    6.583192    9.992822    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182857    8.418754   10.833796    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397058    6.224396   10.832929    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862384    8.064987   11.615766    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075475    5.871538   11.607585    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553363    7.694683   12.465423    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764056    5.486930   12.459906    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274711    7.314616   13.249788    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481399    5.132643   13.292938    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.996558    6.960994   14.064349    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167189    4.748505   14.103444    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.680071    6.588472   14.896777    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.881081    4.363987   14.887943    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.351262    6.197473   15.716261    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.183230    8.475250   15.726429    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.078747    5.814965   16.575038    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903550    8.089560   16.577710    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.798242    5.490120   17.445580    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556339    7.701481   17.411583    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491097    5.116195   18.188519    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.250651    7.338249   18.265767    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.164980    4.748906   18.984756    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.976834    6.981398   18.996278    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:03:08  -143.548842  -1.43
iter:   2 11:04:21  -154.952167  -1.55  -1.93
iter:   3 11:05:33  -142.221867  -1.82  -1.69
iter:   4 11:06:44  -138.903164  -2.73  -1.97
iter:   5 11:07:55  -138.513970  -2.85  -2.37
iter:   6 11:09:07  -138.270956  -3.35  -2.42
iter:   7 11:10:20  -138.197685c -3.54  -2.60
iter:   8 11:11:32  -138.149050c -3.43  -2.71
iter:   9 11:12:45  -138.161410c -3.99  -2.94
iter:  10 11:13:50  -138.146569c -4.56  -2.91
iter:  11 11:14:53  -138.141719c -4.87  -3.03
iter:  12 11:15:57  -138.138438c -4.49  -3.12
iter:  13 11:17:00  -138.139787c -4.69  -3.30
iter:  14 11:18:05  -138.139112c -5.23  -3.43
iter:  15 11:19:09  -138.138585c -5.25  -3.56
iter:  16 11:20:14  -138.140891c -5.27  -3.61
iter:  17 11:21:18  -138.137628c -5.59  -3.44
iter:  18 11:22:12  -138.137526c -5.84  -3.88
iter:  19 11:23:05  -138.137405c -6.24  -3.96
iter:  20 11:24:00  -138.137263c -6.46  -4.07c
iter:  21 11:24:55  -138.137275c -6.55  -4.15c
iter:  22 11:25:49  -138.137258c -6.87  -4.23c
iter:  23 11:26:44  -138.137277c -7.00  -4.31c
iter:  24 11:27:41  -138.137400c -6.95  -4.33c
iter:  25 11:28:54  -138.137333c -7.26  -4.37c
iter:  26 11:30:07  -138.137363c -7.20  -4.54c
iter:  27 11:31:21  -138.137401c -7.60c -4.66c

Converged after 27 iterations.

Dipole moment: (-156.364948, 0.977901, 0.086091) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -238.482588
Potential:      +34.330864
External:        +0.000000
XC:             +70.794699
Entropy (-ST):   -2.642294
Local:           -3.459228
--------------------------
Free energy:   -139.458548
Extrapolated:  -138.137401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40623    1.50294
  0   358     -0.38860    1.43422
  0   359     -0.36088    1.31538
  0   360     -0.33737    1.20595

  1   357     -0.33418    1.19064
  1   358     -0.32515    1.14675
  1   359     -0.30801    1.06204
  1   360     -0.29303    0.98723


Fermi level: -0.29558

No gap

Forces in eV/Ang:
  0 Au    0.02857   -0.04205    0.02531
  1 Pd    0.10960   -0.04556    0.15903
  2 Pd   -0.01919    0.00012    0.09382
  3 Au    0.05981   -0.02631   -0.15123
  4 Au   -0.05081    0.00494   -0.24802
  5 Pd   -0.02856    0.02328   -0.04455
  6 Pd   -0.03601    0.03650   -0.00629
  7 Pd   -0.05918    0.07640    0.05005
  8 Pd    0.04503   -0.04598   -0.06005
  9 Pd    0.05040    0.08602   -0.07988
 10 Pd    0.01772    0.04592   -0.05257
 11 Pd   -0.06447    0.06803   -0.00731
 12 Pd   -0.06589    0.07498    0.00557
 13 Au    0.06183    0.02770    0.12997
 14 Pd    0.06251    0.07849   -0.00531
 15 Pd   -0.06791    0.00196    0.03974
 16 Pd    0.06053    0.00315   -0.06971
 17 Pd   -0.00673   -0.10514   -0.08332
 18 Pd    0.03285   -0.02614    0.19719
 19 Pd    0.08261   -0.15605    0.17075
 20 Pd   -0.02826    0.02051    0.03077
 21 Pd    0.00274   -0.02269   -0.04695
 22 Pd   -0.01176    0.09063   -0.10944
 23 Pd   -0.07020    0.03594   -0.16530
 24 Pd   -0.00701   -0.01691    0.21284
 25 Au    0.01413   -0.03443   -0.00510
 26 Pd    0.03437   -0.03155    0.04248
 27 Pd   -0.04570    0.01482    0.01237
 28 Pd    0.00186    0.04382   -0.18648
 29 Pd   -0.00547    0.00623   -0.19455
 30 Pd   -0.10501    0.02368   -0.11454
 31 Pd    0.02777   -0.02656   -0.03206
 32 Pd    0.02762   -0.04437    0.05272
 33 Pd    0.01883   -0.07234   -0.07606
 34 Au   -0.03740   -0.01886    0.13928
 35 Pd   -0.04387   -0.00083   -0.06331
 36 Pd   -0.09694   -0.07658    0.10127
 37 Pd    0.05497    0.03169    0.09682
 38 Pd    0.06244    0.08977    0.07910
 39 Au   -0.06653   -0.14620    0.11622
 40 Au    0.07845    0.10776   -0.10817
 41 Pd    0.01093   -0.13239   -0.13526
 42 Au    0.05279   -0.05672    0.26666
 43 Pd    0.10284    0.01056    0.17134
 44 Pd    0.06057   -0.03162   -0.02668
 45 Au   -0.08854    0.11497    0.17692
 46 Pd   -0.09591   -0.09927   -0.08966
 47 Pd   -0.05890    0.13992   -0.13417

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.296105    0.003923    9.996441    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098489    2.187626   10.055339    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583302    4.028212   10.842490    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.809887    1.821297   10.760064    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270030    3.673497   11.537685    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467614    1.472407   11.616879    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966577    3.315183   12.466022    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.181151    1.115297   12.461496    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707309    2.929555   13.298330    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901111    0.757281   13.264499    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372879    2.577951   14.116975    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579606    0.393543   14.104114    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074791    2.240077   14.904333    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.258452    0.009514   14.915564    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.810193    1.860813   15.731017    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587394    4.025026   15.724287    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487039    1.470750   16.567404    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.274339    3.629481   16.553252    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173415    1.128651   17.450365    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982504    3.241682   17.428671    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911656    0.755337   18.201905    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700680    2.910948   18.174324    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578823    0.389880   18.942474    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364571    2.577213   18.932497    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872552    4.397099   10.072396    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.654332    6.576283    9.990635    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187921    8.412926   10.842032    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.394631    6.225044   10.837383    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860655    8.070937   11.588458    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074692    5.874148   11.577515    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538487    7.697382   12.453354    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766315    5.481632   12.456464    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276649    7.306199   13.249974    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482700    5.124556   13.287248    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.997130    6.958440   14.073801    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159472    4.745059   14.097322    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671502    6.577694   14.904562    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.889800    4.360445   14.893256    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.351668    6.201142   15.721422    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.176337    8.468167   15.738255    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.088695    5.817247   16.566519    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.911955    8.079891   16.566544    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.811003    5.481926   17.493029    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.566916    7.704109   17.440184    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.499511    5.109349   18.184159    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.233439    7.354040   18.302686    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.150570    4.733802   18.967792    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970503    7.002275   18.976537    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:33:17  -139.701538  -1.96
iter:   2 11:34:29  -139.325275  -2.24  -2.17
iter:   3 11:35:42  -139.793419  -2.70  -2.30
iter:   4 11:36:54  -138.402876  -3.12  -2.16
iter:   5 11:38:07  -138.266283  -3.95  -2.61
iter:   6 11:39:20  -138.253375c -3.88  -2.92
iter:   7 11:40:31  -138.246647c -4.47  -2.96
iter:   8 11:41:43  -138.238431c -4.28  -3.06
iter:   9 11:42:56  -138.237776c -4.71  -3.25
iter:  10 11:44:08  -138.239670c -5.15  -3.36
iter:  11 11:45:20  -138.242002c -5.12  -3.38
iter:  12 11:46:32  -138.236738c -5.14  -3.27
iter:  13 11:47:43  -138.236984c -5.42  -3.64
iter:  14 11:48:55  -138.236761c -5.97  -3.70
iter:  15 11:50:07  -138.236631c -6.13  -3.79
iter:  16 11:51:19  -138.236886c -6.00  -3.89
iter:  17 11:52:32  -138.236652c -6.19  -3.95
iter:  18 11:53:44  -138.236420c -6.46  -3.85
iter:  19 11:54:55  -138.236403c -6.83  -4.20c
iter:  20 11:56:08  -138.236329c -6.77  -4.25c
iter:  21 11:57:19  -138.236291c -6.95  -4.33c
iter:  22 11:58:32  -138.236334c -7.16  -4.43c
iter:  23 11:59:45  -138.236288c -7.51c -4.49c

Converged after 23 iterations.

Dipole moment: (-155.996859, 1.458912, 0.084592) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.415763
Potential:      +35.836006
External:        +0.000000
XC:             +71.081609
Entropy (-ST):   -2.631036
Local:           -3.422621
--------------------------
Free energy:   -139.551806
Extrapolated:  -138.236288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41144    1.49313
  0   358     -0.39798    1.44054
  0   359     -0.36532    1.30007
  0   360     -0.34185    1.18990

  1   357     -0.34144    1.18794
  1   358     -0.33138    1.13902
  1   359     -0.31378    1.05186
  1   360     -0.29803    0.97314


Fermi level: -0.30340

No gap

Forces in eV/Ang:
  0 Au    0.03219   -0.02467    0.03527
  1 Pd    0.08175   -0.06603    0.05097
  2 Pd   -0.02475   -0.00125    0.00981
  3 Au    0.05002   -0.01118   -0.08805
  4 Au   -0.00447   -0.00531   -0.11961
  5 Pd    0.02133    0.00071   -0.03336
  6 Pd   -0.02056    0.02797    0.05625
  7 Pd   -0.07532    0.00027    0.07224
  8 Pd   -0.02086   -0.00587   -0.08584
  9 Pd   -0.00218    0.01260    0.00361
 10 Pd    0.01052    0.00439   -0.10937
 11 Pd    0.01262   -0.03232   -0.03950
 12 Pd    0.02572   -0.04932    0.06957
 13 Au    0.00739   -0.02810    0.04792
 14 Pd   -0.04483   -0.07218   -0.00927
 15 Pd   -0.00152    0.04563    0.03164
 16 Pd    0.03599   -0.05266   -0.14151
 17 Pd    0.06950    0.03132   -0.12180
 18 Pd    0.04692   -0.05197    0.10247
 19 Pd    0.01194    0.01995    0.06817
 20 Pd   -0.02135   -0.03955   -0.00711
 21 Pd   -0.00013    0.00071   -0.00096
 22 Pd   -0.00484    0.05164   -0.04147
 23 Pd   -0.06256    0.00547   -0.01310
 24 Pd    0.00312   -0.02615    0.04735
 25 Au    0.02569   -0.02238   -0.03300
 26 Pd   -0.00202   -0.00621    0.02135
 27 Pd   -0.05757    0.03844   -0.02346
 28 Pd   -0.00639   -0.02559   -0.06257
 29 Pd   -0.00119    0.02333   -0.05415
 30 Pd   -0.04909    0.03435    0.03133
 31 Pd   -0.01652    0.06147    0.07416
 32 Pd    0.00296    0.02952    0.06863
 33 Pd    0.00588   -0.00044   -0.01651
 34 Au   -0.04875    0.01459   -0.08227
 35 Pd   -0.00481    0.03849   -0.09693
 36 Pd    0.00569   -0.00474    0.08204
 37 Pd   -0.00434    0.04701    0.10738
 38 Pd    0.04858    0.04841    0.07509
 39 Au   -0.01657   -0.00083    0.06288
 40 Au    0.01804   -0.02739    0.01314
 41 Pd    0.01483   -0.06759   -0.10887
 42 Au   -0.04151   -0.01002    0.14154
 43 Pd    0.03204   -0.00076    0.08467
 44 Pd    0.05179    0.01460   -0.02501
 45 Au    0.02662    0.01044    0.09939
 46 Pd   -0.03048   -0.02255   -0.11560
 47 Pd   -0.07909    0.09393   -0.09653

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.304353   -0.000488   10.001968    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.117962    2.174440   10.077176    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578181    4.027597   10.850765    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.822102    1.816983   10.732255    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.265946    3.674348   11.495176    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466934    1.474350   11.606847    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961170    3.323380   12.475559    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168377    1.120411   12.474500    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708376    2.926873   13.286920    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903351    0.765936   13.260336    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373320    2.582195   14.102149    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578037    0.395318   14.099124    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076328    2.241873   14.912994    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.257867    0.007743   14.926809    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808300    1.857183   15.728685    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584868    4.030987   15.728442    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494608    1.463760   16.545932    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283487    3.625081   16.531982    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180686    1.124818   17.484534    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988400    3.230435   17.453281    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910220    0.753738   18.203143    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702417    2.906950   18.169467    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576195    0.404391   18.921121    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349851    2.581177   18.911976    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873008    4.392597   10.098217    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.656658    6.568592    9.983978    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190270    8.408484   10.850317    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386378    6.230563   10.837208    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858015    8.070016   11.564821    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074111    5.879672   11.553088    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.523553    7.703650   12.453595    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764309    5.487555   12.466296    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.277286    7.305498   13.257451    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483696    5.121246   13.283918    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.992456    6.959381   14.062121    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.154223    4.747751   14.080796    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670074    6.571531   14.918207    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.893955    4.362479   14.908709    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.355781    6.206644   15.732896    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.171362    8.469916   15.751849    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.095993    5.809079   16.566894    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.921209    8.068474   16.547730    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.813378    5.476192   17.542293    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575500    7.705786   17.469179    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.511499    5.107111   18.177954    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.226812    7.363436   18.341143    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.138335    4.722320   18.940094    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.956216    7.027419   18.951710    ( 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 12:01:19  -139.404404  -2.08
iter:   2 12:02:22  -148.726821  -1.98  -2.22
iter:   3 12:03:23  -138.954815  -2.41  -1.80
iter:   4 12:04:14  -138.350952  -3.07  -2.40
iter:   5 12:05:15  -138.308354  -3.65  -2.83
iter:   6 12:06:28  -138.299347c -4.21  -2.97
iter:   7 12:07:41  -138.290596c -4.54  -3.08
iter:   8 12:08:53  -138.288446c -4.49  -3.22
iter:   9 12:10:06  -138.288243c -4.97  -3.40
iter:  10 12:11:19  -138.288965c -5.25  -3.47
iter:  11 12:12:31  -138.287091c -5.25  -3.50
iter:  12 12:13:44  -138.286963c -5.46  -3.69
iter:  13 12:14:57  -138.286909c -5.97  -3.87
iter:  14 12:16:10  -138.286926c -6.05  -3.93
iter:  15 12:17:22  -138.286727c -6.30  -4.03c
iter:  16 12:18:35  -138.286791c -6.31  -3.99
iter:  17 12:19:47  -138.286650c -6.67  -4.17c
iter:  18 12:21:00  -138.286703c -6.89  -4.21c
iter:  19 12:22:12  -138.286684c -7.10  -4.29c
iter:  20 12:23:25  -138.286692c -7.10  -4.38c
iter:  21 12:24:37  -138.286646c -7.11  -4.50c
iter:  22 12:25:49  -138.286735c -7.47c -4.48c

Converged after 22 iterations.

Dipole moment: (-155.458601, 1.749622, 0.079031) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.105164
Potential:      +36.282388
External:        +0.000000
XC:             +71.260576
Entropy (-ST):   -2.617908
Local:           -3.415581
--------------------------
Free energy:   -139.595690
Extrapolated:  -138.286735

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41995    1.48704
  0   358     -0.40888    1.44369
  0   359     -0.37284    1.28821
  0   360     -0.34967    1.17885

  1   357     -0.35138    1.18708
  1   358     -0.34012    1.13225
  1   359     -0.32303    1.04754
  1   360     -0.30445    0.95472


Fermi level: -0.31351

No gap

Forces in eV/Ang:
  0 Au    0.00886   -0.00245    0.03396
  1 Pd    0.03053   -0.05882   -0.00680
  2 Pd   -0.01475    0.02239   -0.04412
  3 Au    0.03172   -0.03156   -0.00140
  4 Au    0.03621    0.00788   -0.01242
  5 Pd    0.03052   -0.02111   -0.02570
  6 Pd   -0.00638   -0.01737    0.06742
  7 Pd   -0.01585   -0.02743    0.04320
  8 Pd   -0.07163    0.02740   -0.00402
  9 Pd   -0.03692   -0.02132    0.00799
 10 Pd    0.00857   -0.01055   -0.08679
 11 Pd    0.01964   -0.06590   -0.07375
 12 Pd    0.03348   -0.06499    0.05230
 13 Au    0.01554   -0.04499    0.01886
 14 Pd   -0.01943   -0.06624   -0.01220
 15 Pd    0.02174   -0.00151   -0.00351
 16 Pd    0.00076    0.00355   -0.08059
 17 Pd    0.02862    0.01897   -0.08229
 18 Pd   -0.00418   -0.01206   -0.00111
 19 Pd   -0.00826    0.08016   -0.01712
 20 Pd    0.00004   -0.01778   -0.00687
 21 Pd   -0.01198    0.01541   -0.00983
 22 Pd   -0.00787   -0.01307    0.00333
 23 Pd   -0.01376   -0.01495    0.02880
 24 Pd    0.01851   -0.02379   -0.05951
 25 Au    0.01638   -0.00391   -0.00925
 26 Pd   -0.02352    0.02603    0.01503
 27 Pd   -0.03077    0.02241    0.00152
 28 Pd    0.01003   -0.02369    0.01007
 29 Pd   -0.04195    0.00002    0.03811
 30 Pd    0.01928   -0.00459    0.06821
 31 Pd    0.00325    0.06282    0.07243
 32 Pd   -0.04691    0.06718    0.04890
 33 Pd   -0.00211    0.06069    0.02917
 34 Au   -0.05074    0.02845   -0.04802
 35 Pd    0.02853    0.03539   -0.05409
 36 Pd    0.03529    0.02635    0.06087
 37 Pd   -0.02256    0.03027    0.07263
 38 Pd    0.05822    0.02300    0.03031
 39 Au    0.02551   -0.04292    0.01740
 40 Au    0.00200    0.01322   -0.05457
 41 Pd   -0.00796   -0.03417   -0.05149
 42 Au   -0.04607    0.03974    0.02727
 43 Pd   -0.02756   -0.02605   -0.00402
 44 Pd   -0.01337    0.04643   -0.01018
 45 Au    0.04591   -0.04895    0.02466
 46 Pd    0.02672    0.01913   -0.00562
 47 Pd   -0.02987    0.01920    0.00558

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.307174   -0.001726   10.006887    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.125886    2.165000   10.082367    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575438    4.030087   10.848263    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.828525    1.812142   10.725295    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.268844    3.675665   11.482887    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469680    1.472542   11.601469    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959136    3.323243   12.484880    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164237    1.119089   12.481937    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700992    2.929191   13.284788    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899997    0.766114   13.259529    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374325    2.582334   14.089887    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579225    0.389207   14.089878    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079718    2.236300   14.920064    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.259746    0.002751   14.931925    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806872    1.850469   15.726766    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586331    4.031477   15.728734    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496397    1.463409   16.533141    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287833    3.624721   16.518522    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181393    1.123323   17.492950    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989331    3.235289   17.457725    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910124    0.752209   18.203033    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701516    2.907481   18.166673    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574565    0.406343   18.915751    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.345054    2.580635   18.908855    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875203    4.389011   10.098740    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.658751    6.566254    9.981722    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188421    8.410241   10.854204    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381440    6.233985   10.837941    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858606    8.067813   11.559598    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.069002    5.880746   11.550704    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.522067    7.704251   12.460281    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764668    5.495073   12.475730    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272048    7.312270   13.264098    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483712    5.127021   13.286314    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.986030    6.962552   14.055883    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155939    4.751806   14.071557    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673099    6.572529   14.928000    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.892907    4.365755   14.919800    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.363087    6.210368   15.738499    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.172924    8.464474   15.757033    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.098365    5.809612   16.559615    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.922615    8.061935   16.537976    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.809882    5.479128   17.557856    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574592    7.703274   17.476034    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.512515    5.111423   18.175404    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.229205    7.360798   18.353746    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.138124    4.721229   18.933668    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.950085    7.035521   18.946708    ( 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 12:27:29  -138.480758  -2.73
iter:   2 12:28:40  -139.897383  -2.92  -2.63
iter:   3 12:29:52  -138.399482  -3.18  -2.15
iter:   4 12:31:03  -138.309908  -4.37  -2.75
iter:   5 12:32:15  -138.308021c -4.78  -3.24
iter:   6 12:33:24  -138.305561c -5.04  -3.27
iter:   7 12:34:27  -138.304727c -5.00  -3.42
iter:   8 12:35:23  -138.304937c -5.17  -3.59
iter:   9 12:36:25  -138.304123c -5.65  -3.73
iter:  10 12:37:27  -138.304150c -5.83  -3.83
iter:  11 12:38:29  -138.303886c -6.09  -3.94
iter:  12 12:39:31  -138.303734c -6.38  -4.04c
iter:  13 12:40:33  -138.303764c -6.54  -4.09c
iter:  14 12:41:37  -138.303677c -6.61  -4.25c
iter:  15 12:42:39  -138.303675c -6.81  -4.47c
iter:  16 12:43:42  -138.303743c -7.24  -4.57c
iter:  17 12:44:44  -138.303702c -7.56c -4.58c

Converged after 17 iterations.

Dipole moment: (-155.055049, 1.923223, 0.077975) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.575645
Potential:      +36.636031
External:        +0.000000
XC:             +71.338754
Entropy (-ST):   -2.614154
Local:           -3.395764
--------------------------
Free energy:   -139.610779
Extrapolated:  -138.303702

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42481    1.49033
  0   358     -0.41275    1.44317
  0   359     -0.37648    1.28656
  0   360     -0.35386    1.17974

  1   357     -0.35484    1.18447
  1   358     -0.34320    1.12772
  1   359     -0.32723    1.04852
  1   360     -0.30729    0.94891


Fermi level: -0.31752

No gap

Forces in eV/Ang:
  0 Au   -0.00851    0.00155    0.02266
  1 Pd    0.01766   -0.02664   -0.00105
  2 Pd    0.00294    0.00452   -0.00886
  3 Au    0.02220   -0.01399    0.02111
  4 Au    0.01452    0.00061    0.00398
  5 Pd    0.01369    0.00225   -0.02364
  6 Pd    0.01429   -0.00952    0.00857
  7 Pd   -0.00014   -0.00381    0.01423
  8 Pd   -0.03079    0.01345   -0.00163
  9 Pd   -0.01644   -0.01349   -0.00509
 10 Pd   -0.00330   -0.00295   -0.06081
 11 Pd    0.00727   -0.01830   -0.05344
 12 Pd    0.01622   -0.03794    0.02945
 13 Au    0.00212   -0.00352    0.02482
 14 Pd    0.00298   -0.03429   -0.01371
 15 Pd    0.00929    0.00077   -0.01123
 16 Pd   -0.01291    0.00345   -0.03467
 17 Pd    0.00123    0.00882   -0.02414
 18 Pd   -0.00915   -0.00969   -0.00828
 19 Pd   -0.00718    0.04027   -0.01825
 20 Pd   -0.00732    0.01503   -0.01057
 21 Pd   -0.00574    0.01317   -0.02012
 22 Pd   -0.00182   -0.01598   -0.01351
 23 Pd    0.00038   -0.00209   -0.00310
 24 Pd    0.00622   -0.01873   -0.00935
 25 Au    0.00045    0.00868    0.00993
 26 Pd   -0.00255    0.00083    0.01889
 27 Pd   -0.00811    0.00518    0.01839
 28 Pd    0.00608   -0.02199    0.00248
 29 Pd   -0.01675   -0.00314    0.02674
 30 Pd    0.01686   -0.01128    0.02491
 31 Pd   -0.00850    0.01708    0.01992
 32 Pd   -0.03381    0.03570    0.00733
 33 Pd    0.00460    0.02316    0.01546
 34 Au   -0.01309    0.01621   -0.04067
 35 Pd    0.00507    0.00416   -0.03475
 36 Pd    0.01298   -0.00001    0.04188
 37 Pd    0.00451    0.01009    0.03531
 38 Pd    0.02998   -0.00740    0.02084
 39 Au    0.01295   -0.01676    0.02467
 40 Au   -0.01294    0.01028   -0.00650
 41 Pd    0.00617    0.00656   -0.00886
 42 Au   -0.02373    0.02530    0.00458
 43 Pd   -0.00946   -0.00252    0.00062
 44 Pd   -0.01002    0.01333   -0.00608
 45 Au    0.00790   -0.02630    0.00232
 46 Pd    0.01738    0.01532   -0.00837
 47 Pd   -0.00819   -0.00199    0.02101

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.307316   -0.002294   10.012289    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.132881    2.157094   10.086393    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574761    4.031362   10.847561    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.835057    1.808133   10.723761    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.271233    3.676248   11.475298    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472202    1.472817   11.595147    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960348    3.322576   12.489182    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162016    1.119115   12.487273    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694669    2.931467   13.283046    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897014    0.765277   13.257598    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374073    2.582570   14.075803    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580116    0.385527   14.078561    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082869    2.229688   14.927107    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.260701    0.001121   14.938803    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807443    1.843731   15.723821    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587601    4.032082   15.727387    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495603    1.463488   16.522609    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289585    3.624817   16.509367    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180708    1.121206   17.497806    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989371    3.240834   17.458994    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908765    0.754536   18.201616    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700580    2.909182   18.161900    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573544    0.405934   18.909500    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.342374    2.580762   18.904467    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876747    4.384662   10.101046    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.659465    6.566219    9.982257    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188018    8.410166   10.859263    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378182    6.236079   10.841366    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.859489    8.063968   11.555549    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064941    5.880993   11.551123    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.522594    7.703128   12.465222    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763376    5.499776   12.481699    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.265417    7.319233   13.267486    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484633    5.131478   13.288807    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.981997    6.965884   14.047602    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.156385    4.753469   14.062128    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675290    6.571707   14.938684    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.894190    4.368212   14.929707    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370159    6.210732   15.744412    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.174652    8.459956   15.764002    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.097899    5.811167   16.556246    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.925012    8.060005   16.532170    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.806007    5.483118   17.568360    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574074    7.702518   17.481381    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.512420    5.114111   18.173124    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.229654    7.357422   18.361791    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.139259    4.721827   18.927933    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.945914    7.040052   18.946133    ( 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 12:46:09  -138.359682  -2.90
iter:   2 12:47:03  -138.394118  -3.58  -2.88
iter:   3 12:47:57  -138.473326c -3.77  -2.79
iter:   4 12:48:51  -138.312151c -4.37  -2.63
iter:   5 12:49:45  -138.311565c -4.96  -3.38
iter:   6 12:50:39  -138.310860c -5.27  -3.47
iter:   7 12:51:33  -138.310702c -5.18  -3.57
iter:   8 12:52:30  -138.310999c -5.56  -3.77
iter:   9 12:53:42  -138.310518c -5.86  -3.86
iter:  10 12:54:55  -138.310516c -5.97  -4.02c
iter:  11 12:56:07  -138.310281c -6.35  -4.10c
iter:  12 12:57:19  -138.310310c -6.69  -4.20c
iter:  13 12:58:31  -138.310272c -6.67  -4.32c
iter:  14 12:59:43  -138.310247c -6.94  -4.51c
iter:  15 13:00:56  -138.310282c -7.31  -4.57c
iter:  16 13:02:08  -138.310300c -7.62c -4.63c

Converged after 16 iterations.

Dipole moment: (-154.848161, 1.992208, 0.077026) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.347514
Potential:      +36.438726
External:        +0.000000
XC:             +71.301170
Entropy (-ST):   -2.611575
Local:           -3.396893
--------------------------
Free energy:   -139.616087
Extrapolated:  -138.310300

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42789    1.49440
  0   358     -0.41511    1.44461
  0   359     -0.37797    1.28424
  0   360     -0.35598    1.18033

  1   357     -0.35647    1.18271
  1   358     -0.34442    1.12392
  1   359     -0.32933    1.04905
  1   360     -0.30818    0.94340


Fermi level: -0.31951

No gap

Forces in eV/Ang:
  0 Au   -0.00610    0.00360    0.00626
  1 Pd    0.00317   -0.00338    0.00167
  2 Pd    0.00626    0.00669    0.01159
  3 Au    0.00590   -0.00107    0.02175
  4 Au    0.00863   -0.00447    0.00410
  5 Pd    0.00392    0.00650   -0.01414
  6 Pd    0.01018   -0.00534   -0.00103
  7 Pd    0.00911    0.00947   -0.00324
  8 Pd    0.00543    0.00726    0.00837
  9 Pd   -0.00549   -0.00504    0.00923
 10 Pd   -0.00649    0.00036   -0.00171
 11 Pd    0.00629    0.00717   -0.01618
 12 Pd    0.00138    0.00332   -0.00337
 13 Au   -0.00886    0.01081    0.01114
 14 Pd    0.00861   -0.00047   -0.01399
 15 Pd    0.00826   -0.00904   -0.01014
 16 Pd   -0.00997    0.01669   -0.00075
 17 Pd   -0.01357   -0.01052    0.00059
 18 Pd   -0.01132    0.00699   -0.01378
 19 Pd   -0.00656    0.00423   -0.02112
 20 Pd   -0.00154    0.01886   -0.00343
 21 Pd    0.00407    0.00422   -0.02096
 22 Pd   -0.00286    0.00129   -0.01286
 23 Pd    0.00249    0.00511   -0.02414
 24 Pd    0.00339   -0.00524    0.01123
 25 Au   -0.00738   -0.00052    0.01352
 26 Pd    0.00030   -0.00856    0.00194
 27 Pd    0.00333   -0.00970    0.01248
 28 Pd    0.00694   -0.00802   -0.00398
 29 Pd    0.00040   -0.01276    0.01078
 30 Pd    0.00287   -0.00581    0.01087
 31 Pd    0.00377   -0.01729   -0.00234
 32 Pd   -0.00428    0.00499    0.01237
 33 Pd   -0.00745   -0.00505    0.00929
 34 Au    0.00129   -0.00133    0.01250
 35 Pd    0.00903   -0.01312    0.01013
 36 Pd    0.00098    0.00105    0.00286
 37 Pd   -0.00511   -0.00473   -0.00465
 38 Pd   -0.00298   -0.01165   -0.00409
 39 Au    0.00856   -0.00394    0.00309
 40 Au   -0.00002    0.00950   -0.00514
 41 Pd   -0.00611    0.01590    0.00660
 42 Au   -0.00353    0.00949   -0.00715
 43 Pd    0.00234    0.00662   -0.00199
 44 Pd   -0.01340   -0.01522   -0.00049
 45 Au   -0.00889    0.00231   -0.00638
 46 Pd    0.00388    0.00134    0.00357
 47 Pd    0.00319   -0.00447    0.02044

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.932    36.932   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    125.964   125.964   1.3% ||
Hamiltonian:                                26.845     0.139   0.0% |
 Atomic:                                     9.848     8.559   0.1% |
  XC Correction:                             1.289     1.289   0.0% |
 Calculate atomic Hamiltonians:             11.389    11.389   0.1% |
 Communicate:                                0.077     0.077   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 5.331     5.331   0.1% |
LCAO initialization:                       112.994     0.310   0.0% |
 LCAO eigensolver:                           6.218     0.003   0.0% |
  Calculate projections:                     0.070     0.070   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.106     0.106   0.0% |
  Orbital Layouts:                           0.444     0.444   0.0% |
  Potential matrix:                          5.521     5.521   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                             105.200   105.200   1.1% |
 Set positions (LCAO WFS):                   1.266     0.265   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.716     0.716   0.0% |
  ST tci:                                    0.225     0.225   0.0% |
  mktci:                                     0.058     0.058   0.0% |
PWDescriptor:                                0.758     0.758   0.0% |
Redistribute:                                0.044     0.044   0.0% |
SCF-cycle:                                9107.785   417.587   4.4% |-|
 Davidson:                                7521.459  1346.019  14.2% |-----|
  Apply H:                                 776.066   760.559   8.0% |--|
   HMM T:                                   15.507    15.507   0.2% |
  Subspace diag:                          1290.452     0.036   0.0% |
   calc_h_matrix:                          976.167   209.545   2.2% ||
    Apply H:                               766.622   749.268   7.9% |--|
     HMM T:                                 17.354    17.354   0.2% |
   diagonalize:                             25.633    25.633   0.3% |
   rotate_psi:                             288.616   288.616   3.1% ||
  calc. matrices:                         2796.810  1253.994  13.3% |----|
   Apply H:                               1542.816  1511.870  16.0% |-----|
    HMM T:                                  30.945    30.945   0.3% |
  diagonalize:                             776.331   776.331   8.2% |--|
  rotate_psi:                              535.781   535.781   5.7% |-|
 Density:                                  739.352     0.007   0.0% |
  Atomic density matrices:                   1.499     1.499   0.0% |
  Mix:                                     279.778   279.778   3.0% ||
  Multipole moments:                         0.102     0.102   0.0% |
  Pseudo density:                          457.965   457.959   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              401.256     2.225   0.0% |
  Atomic:                                   69.019    44.616   0.5% |
   XC Correction:                           24.403    24.403   0.3% |
  Calculate atomic Hamiltonians:           226.110   226.110   2.4% ||
  Communicate:                               0.070     0.070   0.0% |
  Poisson:                                   1.182     1.182   0.0% |
  XC 3D grid:                              102.651   102.651   1.1% |
 Orthonormalize:                            28.130     0.003   0.0% |
  calc_s_matrix:                             4.931     4.931   0.1% |
  inverse-cholesky:                          0.481     0.481   0.0% |
  projections:                              15.975    15.975   0.2% |
  rotate_psi_s:                              6.741     6.741   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      50.514    50.514   0.5% |
-------------------------------------------------------------------
Total:                                              9461.838 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 13:02:30 2023
