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

User:   lacmarco@node051.cluster
Date:   Wed Mar 22 15:45:13 2023
Arch:   x86_64
Pid:    47765
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

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: 222.68 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 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 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 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 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 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     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 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 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 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 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 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 15:49:16  -173.723536
iter:   2 15:50:41  -161.765910  -1.30  -1.20
iter:   3 15:52:06  -157.710849  -1.54  -1.27
iter:   4 15:53:30  -193.776653  -0.80  -1.30
iter:   5 15:54:55  -149.704097  -0.82  -1.26
iter:   6 15:56:18  -139.537119  -1.73  -1.72
iter:   7 15:57:43  -136.466082  -2.21  -1.80
iter:   8 15:59:08  -136.139625  -1.89  -1.86
iter:   9 16:00:32  -134.575345  -2.66  -1.91
iter:  10 16:01:56  -134.422018  -2.68  -2.02
iter:  11 16:03:20  -134.444089c -2.90  -2.11
iter:  12 16:04:45  -134.477487c -3.06  -2.17
iter:  13 16:06:08  -134.182353c -3.17  -2.20
iter:  14 16:07:33  -133.967793  -2.91  -2.32
iter:  15 16:08:57  -133.937862c -3.42  -2.57
iter:  16 16:10:22  -133.935185c -3.98  -2.70
iter:  17 16:11:45  -133.916508c -4.08  -2.76
iter:  18 16:13:10  -133.916869c -3.93  -2.91
iter:  19 16:14:34  -133.908630c -4.37  -3.02
iter:  20 16:15:58  -133.907127c -5.15  -3.24
iter:  21 16:17:21  -133.906359c -5.28  -3.32
iter:  22 16:18:45  -133.906538c -5.31  -3.40
iter:  23 16:20:09  -133.906426c -5.42  -3.47
iter:  24 16:21:34  -133.906037c -5.81  -3.56
iter:  25 16:22:58  -133.906125c -5.70  -3.66
iter:  26 16:24:22  -133.905730c -6.08  -3.66
iter:  27 16:25:47  -133.905436c -6.06  -3.83
iter:  28 16:27:12  -133.905415c -6.54  -4.04c
iter:  29 16:28:35  -133.905511c -6.81  -4.17c
iter:  30 16:29:59  -133.905437c -6.74  -4.13c
iter:  31 16:31:24  -133.905517c -6.76  -4.38c
iter:  32 16:32:48  -133.905559c -7.31  -4.51c
iter:  33 16:34:12  -133.905532c -7.86c -4.56c

Converged after 33 iterations.

Dipole moment: (-157.287973, 0.218568, -0.001857) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -221.407710
Potential:      +24.539379
External:        +0.000000
XC:             +67.612217
Entropy (-ST):   -2.551828
Local:           -3.373503
--------------------------
Free energy:   -135.181446
Extrapolated:  -133.905532

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43971    1.45970
  0   350     -0.42902    1.41653
  0   351     -0.39270    1.25607
  0   352     -0.38500    1.21974

  1   349     -0.38178    1.20438
  1   350     -0.37514    1.17238
  1   351     -0.36051    1.10059
  1   352     -0.33674    0.98212


Fermi level: -0.34032

No gap

Forces in eV/Ang:
  0 Pd   -0.09933    0.02248    0.36774
  1 Pd    0.12554    0.00175    0.33618
  2 Pd   -0.30481   -0.10712   -0.10310
  3 Pd    0.05136    0.12381    0.09455
  4 Au    0.27957   -0.19087   -0.93280
  5 Pd   -0.17369   -0.10669   -0.56688
  6 Pd    0.13539    0.06358    0.00086
  7 Pd    0.02829    0.00792   -0.16933
  8 Pd   -0.36086    0.00572   -0.05332
  9 Pd   -0.02856    0.06282    0.12899
 10 Au   -0.02469   -0.04262    0.00212
 11 Au   -0.38236   -0.15022   -0.00084
 12 Pd    0.42481    0.04682   -0.10007
 13 Au    0.31177   -0.24884    0.08749
 14 Pd   -0.21757    0.01889   -0.09521
 15 Pd   -0.30404    0.20723    0.01881
 16 Pd   -0.07323   -0.28348    0.22270
 17 Au    0.39268    0.35147    0.50340
 18 Pd    0.23569   -0.13134    0.38347
 19 Pd    0.10698   -0.00103    0.00602
 20 Pd   -0.07290   -0.16745   -0.13771
 21 Au   -0.37045    0.12292    0.32408
 22 Pd   -0.11393   -0.17961   -0.35398
 23 Au    0.00838   -0.17658    0.08237
 24 Pd    0.11159   -0.04844    0.48599
 25 Pd   -0.08209   -0.04109    0.38964
 26 Au    0.21043    0.06878   -0.38143
 27 Au   -0.01765    0.07126   -0.65515
 28 Pd    0.03994   -0.06622   -0.32102
 29 Pd    0.30994   -0.00777   -0.18921
 30 Pd   -0.19709    0.14013   -0.26418
 31 Pd   -0.26384    0.02539   -0.10089
 32 Pd    0.27931    0.05000    0.28803
 33 Au   -0.30406    0.18237    0.28124
 34 Pd   -0.07141   -0.13824    0.03616
 35 Pd    0.42648    0.23497    0.18973
 36 Pd   -0.18766   -0.19428    0.07361
 37 Pd   -0.04770    0.01011   -0.10243
 38 Pd    0.04467    0.07100    0.23149
 39 Pd    0.11343   -0.01955    0.05480
 40 Pd    0.09580    0.03502    0.24955
 41 Pd   -0.05837   -0.15518    0.23482
 42 Pd   -0.11026    0.13438    0.14548
 43 Pd    0.01693   -0.17702    0.34226
 44 Pd   -0.00067    0.29099   -0.16921
 45 Pd    0.06444   -0.00203   -0.29379
 46 Pd    0.05409    0.28376   -0.62183

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.270952    0.002248   10.036774    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088626    2.198820   10.033618    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.557626    4.020137   10.809077    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798057    1.844585   10.828841    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.308843    3.645321   11.545494    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468331    1.455094   11.582085    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.987204    3.304326   12.458246    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.181308    1.100114   12.441227    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.654427    2.932098   13.272214    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892471    0.739164   13.290445    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.380824    2.560824   14.097145    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.549871    0.351419   14.096849    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.118553    2.203327   14.906313    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.312063   -0.024884   14.925069    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771163    1.834093   15.726186    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.557703    4.051573   15.737588    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478377    1.437415   16.577363    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.320154    3.699555   16.605433    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202048    1.086189   17.412827    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984363    3.297864   17.375081    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888038    0.716137   18.180095    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.653469    2.943819   18.226274    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576714    0.348479   18.977855    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.384131    2.547428   19.021490    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882417    4.392446   10.048599    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658235    6.591826   10.038964    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.199522    8.435017   10.781243    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.381528    6.236621   10.753872    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875253    8.055076   11.606671    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.107066    5.862276   11.619853    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544328    7.709271   12.431742    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742467    5.499151   12.448071    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.308817    7.333817   13.306350    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.455294    5.148409   13.305670    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966524    6.948552   14.100549    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.221127    4.787228   14.115907    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.647678    6.576508   14.923681    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866488    4.398301   14.906077    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387760    6.236595   15.758855    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189822    8.426184   15.741187    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.085652    5.866556   16.580048    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.865421    8.046180   16.578575    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.757825    5.510050   17.389027    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.565731    7.677556   17.408706    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485632    5.159271   18.176945    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.287329    7.328613   18.164488    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.979074    6.990752   18.951070    ( 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 16:36:11  -145.189413  -1.20
iter:   2 16:37:39  -173.017742  -1.15  -1.76
iter:   3 16:39:06  -139.112318  -1.62  -1.47
iter:   4 16:40:32  -135.583012  -2.25  -1.97
iter:   5 16:41:59  -134.872978  -2.73  -2.25
iter:   6 16:43:26  -134.696513  -3.09  -2.35
iter:   7 16:44:54  -134.546536c -2.97  -2.41
iter:   8 16:46:20  -134.397513c -3.77  -2.50
iter:   9 16:47:47  -134.366783c -3.56  -2.70
iter:  10 16:49:14  -134.357782c -3.99  -2.82
iter:  11 16:50:41  -134.350532c -4.56  -2.91
iter:  12 16:51:56  -134.349699c -4.69  -3.00
iter:  13 16:53:20  -134.353860c -4.86  -3.05
iter:  14 16:54:45  -134.344484c -4.43  -3.04
iter:  15 16:56:05  -134.344588c -4.81  -3.30
iter:  16 16:57:31  -134.344272c -5.36  -3.42
iter:  17 16:58:58  -134.343669c -5.07  -3.51
iter:  18 17:00:25  -134.343049c -5.37  -3.66
iter:  19 17:01:52  -134.342993c -5.76  -3.86
iter:  20 17:03:19  -134.343146c -6.26  -3.85
iter:  21 17:04:47  -134.342742c -6.15  -3.81
iter:  22 17:06:13  -134.342667c -6.21  -4.04c
iter:  23 17:07:41  -134.342647c -6.77  -4.15c
iter:  24 17:09:10  -134.342676c -6.78  -4.22c
iter:  25 17:10:38  -134.342713c -6.88  -4.26c
iter:  26 17:12:05  -134.342761c -6.92  -4.40c
iter:  27 17:13:33  -134.342805c -7.23  -4.53c
iter:  28 17:15:02  -134.342795c -7.46c -4.46c

Converged after 28 iterations.

Dipole moment: (-151.902731, 0.740247, 0.005315) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -231.333265
Potential:      +33.038520
External:        +0.000000
XC:             +68.615824
Entropy (-ST):   -2.541820
Local:           -3.392963
--------------------------
Free energy:   -135.613705
Extrapolated:  -134.342795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45045    1.46462
  0   350     -0.43687    1.40973
  0   351     -0.39808    1.23678
  0   352     -0.38998    1.19821

  1   349     -0.39423    1.21849
  1   350     -0.37960    1.14786
  1   351     -0.36734    1.08741
  1   352     -0.34203    0.96112


Fermi level: -0.34981

No gap

Forces in eV/Ang:
  0 Pd   -0.02721    0.04790    0.14253
  1 Pd    0.20460   -0.06910    0.06185
  2 Pd    0.02315   -0.00294    0.05524
  3 Pd    0.02391   -0.03512    0.03150
  4 Au   -0.16653    0.17940   -0.29610
  5 Pd   -0.12292    0.04482   -0.21377
  6 Pd   -0.08073    0.02004    0.07373
  7 Pd   -0.01925   -0.02408    0.05826
  8 Pd    0.00550   -0.01068    0.00455
  9 Pd   -0.07805   -0.08982   -0.10276
 10 Au    0.03952    0.05179   -0.01600
 11 Au    0.03995   -0.04178    0.01202
 12 Pd   -0.05275    0.03697   -0.00394
 13 Au   -0.06738    0.03097    0.03125
 14 Pd    0.05993    0.03154    0.08420
 15 Pd   -0.04151   -0.10703    0.15227
 16 Pd    0.04325    0.00026   -0.01709
 17 Au    0.07649   -0.03162    0.17663
 18 Pd    0.05587    0.01501    0.15965
 19 Pd    0.09241   -0.00997    0.03860
 20 Pd   -0.03658    0.00856   -0.06406
 21 Au   -0.07413    0.07730    0.17007
 22 Pd   -0.06382   -0.04310   -0.13661
 23 Au   -0.11975   -0.10699   -0.00337
 24 Pd    0.03552   -0.04363    0.18866
 25 Pd   -0.07693   -0.04718    0.16200
 26 Au    0.12637   -0.07049   -0.15528
 27 Au    0.10396   -0.09274   -0.13152
 28 Pd   -0.07886    0.04255   -0.18858
 29 Pd   -0.07679    0.07459   -0.14860
 30 Pd   -0.01318    0.05187    0.08055
 31 Pd   -0.05036    0.07693    0.09601
 32 Pd    0.08986   -0.07036   -0.15378
 33 Au    0.17494    0.00993   -0.18856
 34 Pd    0.01255   -0.00392    0.00927
 35 Pd   -0.04893   -0.04374   -0.05366
 36 Pd   -0.13347    0.09542    0.06241
 37 Pd   -0.00187    0.04985    0.03315
 38 Pd    0.02971   -0.05418    0.04377
 39 Pd    0.12971   -0.00342    0.01789
 40 Pd    0.09214   -0.01086    0.10342
 41 Pd    0.04313   -0.03027   -0.13079
 42 Pd   -0.02326   -0.00273    0.13648
 43 Pd    0.00020   -0.04819    0.18320
 44 Pd   -0.06373    0.02390   -0.02355
 45 Pd    0.01844   -0.01597   -0.09426
 46 Pd    0.00075    0.13877   -0.22527

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.265832    0.008402   10.060733    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115466    2.190584   10.047331    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.554675    4.017775   10.813752    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801882    1.842706   10.834386    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.294162    3.663207   11.492550    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450362    1.458455   11.545863    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.980085    3.307918   12.467085    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.179536    1.097382   12.445020    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.648311    2.930927   13.271757    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882595    0.729594   13.280570    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.385090    2.566222   14.095270    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.547475    0.343599   14.098271    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.120215    2.208630   14.903962    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.309853   -0.025849   14.930450    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774250    1.838223   15.734475    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.547028    4.042655   15.756163    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482177    1.432125   16.579497    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.336678    3.702369   16.636019    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213157    1.085520   17.439129    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997430    3.296651   17.379813    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882292    0.714018   18.169844    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.637644    2.955377   18.252709    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566938    0.339950   18.954863    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.369958    2.531310   19.022632    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888763    4.386316   10.080298    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.647488    6.585408   10.065664    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.218595    8.427874   10.755501    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.393638    6.226861   10.725836    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866565    8.058925   11.578078    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.103694    5.871056   11.598518    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.539052    7.718109   12.436421    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.731488    5.508834   12.457666    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.324813    7.326336   13.293354    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.470521    5.153021   13.288385    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966686    6.945487   14.102337    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.223277    4.786405   14.113046    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.628184    6.584279   14.932531    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865369    4.404456   14.908121    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392154    6.231444   15.768438    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.207473    8.425408   15.744356    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.098476    5.865913   16.597108    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.869486    8.039645   16.567332    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.752972    5.512247   17.408091    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.566073    7.668467   17.437054    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477993    5.167593   18.170952    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290746    7.326664   18.147693    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.980179    7.012685   18.912440    ( 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 17:17:11  -136.518868  -1.86
iter:   2 17:18:40  -139.741698  -1.97  -2.09
iter:   3 17:20:08  -136.917866  -2.27  -1.94
iter:   4 17:21:35  -134.600858  -3.07  -2.08
iter:   5 17:23:03  -134.513263  -3.33  -2.69
iter:   6 17:24:29  -134.480926c -4.02  -2.75
iter:   7 17:25:51  -134.469038c -4.22  -2.88
iter:   8 17:27:19  -134.463540c -4.11  -3.02
iter:   9 17:28:47  -134.458699c -4.65  -3.11
iter:  10 17:30:13  -134.459680c -5.16  -3.26
iter:  11 17:31:42  -134.457705c -5.17  -3.26
iter:  12 17:33:10  -134.456728c -5.15  -3.40
iter:  13 17:34:38  -134.456534c -5.28  -3.57
iter:  14 17:36:05  -134.456435c -5.72  -3.66
iter:  15 17:37:32  -134.456260c -5.85  -3.77
iter:  16 17:39:00  -134.456160c -5.91  -3.93
iter:  17 17:40:27  -134.456130c -6.02  -4.01c
iter:  18 17:41:53  -134.455980c -6.69  -3.94
iter:  19 17:43:19  -134.455938c -6.82  -4.13c
iter:  20 17:44:46  -134.455922c -6.89  -4.17c
iter:  21 17:46:14  -134.455906c -6.70  -4.25c
iter:  22 17:47:40  -134.455928c -6.95  -4.40c
iter:  23 17:49:07  -134.455931c -7.34  -4.60c
iter:  24 17:50:35  -134.455949c -7.43c -4.73c

Converged after 24 iterations.

Dipole moment: (-153.113014, 0.398409, 0.008796) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.614751
Potential:      +34.856570
External:        +0.000000
XC:             +68.923958
Entropy (-ST):   -2.526613
Local:           -3.358419
--------------------------
Free energy:   -135.719255
Extrapolated:  -134.455949

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46129    1.47518
  0   350     -0.44041    1.39044
  0   351     -0.40646    1.23794
  0   352     -0.39601    1.18805

  1   349     -0.40045    1.20941
  1   350     -0.38802    1.14925
  1   351     -0.37217    1.07102
  1   352     -0.34619    0.94130


Fermi level: -0.35794

No gap

Forces in eV/Ang:
  0 Pd    0.03865   -0.00654    0.06424
  1 Pd    0.11854   -0.05217    0.05010
  2 Pd    0.00527    0.03200    0.02873
  3 Pd   -0.00165   -0.03195    0.00479
  4 Au   -0.02786   -0.04548   -0.13262
  5 Pd   -0.02612    0.04601   -0.03471
  6 Pd   -0.11927    0.01236    0.07016
  7 Pd   -0.04137    0.04357    0.02152
  8 Pd    0.05349    0.00613    0.05882
  9 Pd   -0.01133   -0.03421   -0.04351
 10 Au   -0.00547    0.05926   -0.05077
 11 Au    0.01864    0.09613   -0.09457
 12 Pd   -0.06060   -0.01248    0.05324
 13 Au    0.03604   -0.01293    0.07125
 14 Pd    0.06593    0.00766    0.01021
 15 Pd    0.05281   -0.02467   -0.00504
 16 Pd    0.05087    0.05027   -0.04889
 17 Au    0.01008   -0.05030    0.04672
 18 Pd   -0.00544    0.01107    0.03805
 19 Pd    0.03603   -0.00927    0.02687
 20 Pd    0.01224    0.07734   -0.01700
 21 Au    0.02492    0.00598    0.14590
 22 Pd   -0.05599    0.02337   -0.04610
 23 Au   -0.13410   -0.06715    0.01540
 24 Pd    0.01002   -0.03475    0.07911
 25 Pd   -0.00196   -0.03457    0.07954
 26 Au   -0.02651   -0.05392   -0.13523
 27 Au   -0.00281    0.07611   -0.11513
 28 Pd   -0.01290    0.04474   -0.06154
 29 Pd   -0.04983    0.01513   -0.08305
 30 Pd    0.02457   -0.00599    0.09098
 31 Pd    0.02588    0.04387    0.15355
 32 Pd   -0.02786   -0.01067   -0.09110
 33 Au    0.02108    0.01657    0.00670
 34 Pd   -0.03371    0.00382   -0.05000
 35 Pd   -0.07344   -0.04870   -0.01869
 36 Pd    0.09448   -0.04685    0.02678
 37 Pd    0.00917    0.00856    0.04887
 38 Pd   -0.01446   -0.04667   -0.10774
 39 Pd   -0.01226    0.00521   -0.08686
 40 Pd    0.00303   -0.08483   -0.05246
 41 Pd    0.06712    0.04883   -0.16984
 42 Pd    0.03477   -0.02755    0.08849
 43 Pd    0.01558    0.01785    0.06308
 44 Pd   -0.04373   -0.06155    0.04768
 45 Pd   -0.01630   -0.01506   -0.01115
 46 Pd   -0.01980    0.06758    0.00856

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.268373    0.010128   10.082121    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.143640    2.180061   10.062414    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551827    4.020433   10.818798    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803586    1.838493   10.838011    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.286630    3.662529   11.445640    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.438190    1.465348   11.522113    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961740    3.311570   12.480368    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173304    1.102405   12.448191    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.650457    2.931357   13.279326    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876852    0.721515   13.271597    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.385839    2.576275   14.087485    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.546096    0.352648   14.085695    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.115805    2.209382   14.909632    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.316432   -0.029989   14.943186    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782928    1.841085   15.738453    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.547707    4.037299   15.763028    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490185    1.434764   16.575311    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.347769    3.699272   16.658687    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218694    1.085756   17.457938    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008496    3.294871   17.385483    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881123    0.722596   18.162305    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.631870    2.961790   18.286086    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554359    0.338377   18.936490    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.345735    2.514155   19.025877    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893568    4.378659   10.107773    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.642279    6.577720   10.090444    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.224186    8.418071   10.723433    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.397944    6.234097   10.693487    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861618    8.066156   11.555583    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.097866    5.876602   11.576972    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538806    7.721909   12.448849    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.728621    5.518995   12.482033    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.329529    7.322260   13.277779    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.477136    5.158601   13.284629    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.961505    6.943705   14.096389    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.217292    4.781161   14.110802    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.632047    6.579344   14.940365    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865820    4.408182   14.914921    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392252    6.223464   15.759121    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.213712    8.425667   15.733987    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.104772    5.854148   16.598598    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879973    8.042597   16.541097    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.754995    5.510355   17.429141    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.568507    7.665922   17.459832    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468862    5.164657   18.173849    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290353    7.323778   18.137124    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.978296    7.033067   18.893306    ( 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 17:52:43  -134.922893  -2.14
iter:   2 17:54:10  -135.570172  -2.61  -2.43
iter:   3 17:55:37  -135.187934  -2.91  -2.26
iter:   4 17:57:04  -134.537219  -3.52  -2.34
iter:   5 17:58:31  -134.526185  -4.03  -2.98
iter:   6 17:59:59  -134.520132c -4.32  -3.07
iter:   7 18:01:26  -134.518187c -4.37  -3.18
iter:   8 18:02:53  -134.517587c -4.88  -3.31
iter:   9 18:04:21  -134.517486c -4.93  -3.41
iter:  10 18:05:50  -134.517304c -5.16  -3.54
iter:  11 18:07:19  -134.515977c -5.51  -3.52
iter:  12 18:08:48  -134.515879c -5.86  -3.81
iter:  13 18:10:17  -134.515822c -6.05  -3.85
iter:  14 18:11:42  -134.515715c -6.01  -3.96
iter:  15 18:13:08  -134.515676c -6.25  -4.15c
iter:  16 18:14:31  -134.515728c -6.58  -4.24c
iter:  17 18:15:59  -134.515671c -6.84  -4.08c
iter:  18 18:17:29  -134.515664c -7.03  -4.29c
iter:  19 18:18:58  -134.515696c -7.16  -4.37c
iter:  20 18:20:26  -134.515714c -7.12  -4.44c
iter:  21 18:21:55  -134.515729c -7.44c -4.60c

Converged after 21 iterations.

Dipole moment: (-153.117717, 0.754062, 0.010512) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -235.262018
Potential:      +36.148059
External:        +0.000000
XC:             +69.200948
Entropy (-ST):   -2.513427
Local:           -3.346005
--------------------------
Free energy:   -135.772442
Extrapolated:  -134.515729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47309    1.48066
  0   350     -0.44624    1.37099
  0   351     -0.41728    1.24000
  0   352     -0.40663    1.18920

  1   349     -0.40897    1.20046
  1   350     -0.39879    1.15117
  1   351     -0.37974    1.05700
  1   352     -0.35442    0.93057


Fermi level: -0.36833

No gap

Forces in eV/Ang:
  0 Pd    0.01794    0.00511   -0.01408
  1 Pd    0.03656   -0.01607   -0.00170
  2 Pd    0.01286    0.05237    0.03949
  3 Pd   -0.00758   -0.00434    0.02698
  4 Au   -0.00310   -0.03484   -0.03641
  5 Pd    0.04017    0.01778    0.05149
  6 Pd   -0.02640    0.01683    0.06564
  7 Pd   -0.02531    0.02366    0.03936
  8 Pd   -0.01223    0.04687    0.01432
  9 Pd   -0.00687    0.02961   -0.02898
 10 Au    0.01324    0.00773   -0.03596
 11 Au    0.05640    0.03883   -0.09359
 12 Pd   -0.02759   -0.02761    0.07221
 13 Au   -0.00248    0.01901    0.03511
 14 Pd    0.02617    0.00129   -0.00335
 15 Pd    0.06752   -0.00942    0.00655
 16 Pd    0.03997    0.04699   -0.06963
 17 Au   -0.04777   -0.03884   -0.00292
 18 Pd   -0.02991    0.00806   -0.00882
 19 Pd    0.00548   -0.00273    0.02369
 20 Pd    0.02061    0.04382   -0.02499
 21 Au    0.02297   -0.00684    0.05878
 22 Pd   -0.04575    0.01907    0.00050
 23 Au   -0.05946   -0.02804    0.04324
 24 Pd   -0.00219   -0.00673    0.03547
 25 Pd    0.01778   -0.01841    0.02814
 26 Au   -0.03550   -0.02475   -0.06104
 27 Au   -0.04221    0.00624   -0.03232
 28 Pd    0.01905    0.00375    0.02299
 29 Pd   -0.01849   -0.03760   -0.01100
 30 Pd    0.02434   -0.00378    0.06920
 31 Pd    0.00695   -0.01393    0.08075
 32 Pd   -0.07368    0.01855   -0.07571
 33 Au    0.00121   -0.00751   -0.04442
 34 Pd   -0.01283    0.01061   -0.05245
 35 Pd   -0.04835   -0.01679   -0.01901
 36 Pd    0.09161    0.00116    0.03896
 37 Pd   -0.00226   -0.02234    0.05154
 38 Pd    0.01361   -0.04084   -0.03601
 39 Pd   -0.02711   -0.02044   -0.04179
 40 Pd   -0.01234   -0.01070   -0.07531
 41 Pd    0.01853    0.00605   -0.07904
 42 Pd    0.02262    0.00942    0.02790
 43 Pd    0.01311    0.02769   -0.01511
 44 Pd    0.01439   -0.05926    0.03922
 45 Pd   -0.00326   -0.02198   -0.01590
 46 Pd   -0.02999    0.01626    0.03670

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.270532    0.012239   10.089600    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.159797    2.174069   10.068591    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551798    4.027956   10.826087    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803594    1.836917   10.843799    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.282945    3.659543   11.419192    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.437998    1.469745   11.517127    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952937    3.315539   12.494223    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168019    1.106593   12.454723    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.647378    2.938031   13.282950    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.872980    0.722614   13.264190    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.388488    2.580433   14.080224    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.552551    0.358799   14.069516    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.112133    2.206499   14.920730    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.318076   -0.029001   14.952232    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788626    1.842601   15.739896    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.555207    4.033889   15.768387    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498182    1.440627   16.565210    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.346955    3.694277   16.669398    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217943    1.086537   17.465956    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014087    3.293878   17.390933    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882771    0.730159   18.155076    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.630527    2.964340   18.307094    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.543101    0.339024   18.927945    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.329437    2.503266   19.033227    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.895604    4.374865   10.125245    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.641807    6.572216   10.105244    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.223765    8.411333   10.702363    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.394645    6.235415   10.675443    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862005    8.068792   11.548555    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.094129    5.873784   11.566696    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540961    7.723925   12.461725    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.726647    5.520876   12.500507    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.323135    7.322984   13.262053    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.480354    5.159976   13.275508    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.958293    6.944006   14.087820    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.210345    4.777994   14.107600    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.642735    6.579022   14.949298    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865314    4.406787   14.923960    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.394998    6.215142   15.753780    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.214191    8.422627   15.726168    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.106623    5.849852   16.591298    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885546    8.042791   16.522525    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.757717    5.511934   17.441280    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571053    7.667504   17.468076    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.467655    5.157433   18.178841    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290465    7.319649   18.129123    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973848    7.044154   18.886779    ( 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 18:24:05  -134.638886  -2.51
iter:   2 18:25:34  -135.335336  -3.07  -2.74
iter:   3 18:27:03  -134.586313  -3.40  -2.30
iter:   4 18:28:33  -134.545375  -4.16  -2.88
iter:   5 18:30:03  -134.542077c -4.55  -3.19
iter:   6 18:31:32  -134.541233c -4.64  -3.28
iter:   7 18:33:01  -134.540302c -4.90  -3.40
iter:   8 18:34:31  -134.539966c -5.22  -3.53
iter:   9 18:36:00  -134.540902c -5.32  -3.68
iter:  10 18:37:29  -134.539523c -5.57  -3.59
iter:  11 18:38:59  -134.539147c -5.88  -3.77
iter:  12 18:40:29  -134.539125c -6.21  -3.97
iter:  13 18:41:58  -134.538997c -6.26  -4.05c
iter:  14 18:43:28  -134.538965c -6.39  -4.17c
iter:  15 18:45:01  -134.538930c -6.62  -4.39c
iter:  16 18:46:32  -134.538936c -7.08  -4.46c
iter:  17 18:48:01  -134.538972c -7.30  -4.48c
iter:  18 18:49:31  -134.538981c -7.32  -4.43c
iter:  19 18:51:00  -134.539011c -7.44c -4.61c

Converged after 19 iterations.

Dipole moment: (-153.062058, 0.876568, 0.012233) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -235.938280
Potential:      +36.670895
External:        +0.000000
XC:             +69.309674
Entropy (-ST):   -2.506775
Local:           -3.327913
--------------------------
Free energy:   -135.792399
Extrapolated:  -134.539011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48011    1.48273
  0   350     -0.45066    1.36209
  0   351     -0.42444    1.24322
  0   352     -0.41421    1.19454

  1   349     -0.41560    1.20122
  1   350     -0.40449    1.14738
  1   351     -0.38539    1.05290
  1   352     -0.36108    0.93154


Fermi level: -0.37480

No gap

Forces in eV/Ang:
  0 Pd    0.00025    0.00818   -0.02233
  1 Pd   -0.00896    0.00548   -0.00523
  2 Pd   -0.00369    0.00301    0.00849
  3 Pd    0.01331    0.00098    0.02567
  4 Au    0.02913   -0.02501   -0.00252
  5 Pd    0.03329    0.01056    0.04305
  6 Pd   -0.01103   -0.00412    0.03380
  7 Pd    0.01731    0.01099   -0.00223
  8 Pd   -0.00905    0.02622    0.01944
  9 Pd   -0.00026    0.02181   -0.00304
 10 Au    0.00032    0.01826   -0.02552
 11 Au   -0.00697    0.01752   -0.02780
 12 Pd    0.00393   -0.01156    0.05440
 13 Au    0.01036   -0.00184    0.01393
 14 Pd    0.02133   -0.01378   -0.01777
 15 Pd    0.02452    0.00715   -0.00200
 16 Pd   -0.01602    0.01269   -0.01452
 17 Au   -0.01693   -0.01539   -0.01394
 18 Pd   -0.01750   -0.00425   -0.00081
 19 Pd   -0.01411    0.01670    0.02039
 20 Pd    0.00014    0.00407   -0.03249
 21 Au   -0.00187    0.00484   -0.00530
 22 Pd   -0.02133    0.00351   -0.01420
 23 Au   -0.00728   -0.02045    0.03685
 24 Pd   -0.00279    0.00578    0.00394
 25 Pd   -0.00069    0.00764    0.00384
 26 Au   -0.00448   -0.01992   -0.00624
 27 Au   -0.01575   -0.00887   -0.00920
 28 Pd    0.00164   -0.01920    0.02815
 29 Pd   -0.01434   -0.02317    0.00961
 30 Pd    0.01925   -0.01414   -0.00533
 31 Pd   -0.00271   -0.00407    0.03103
 32 Pd   -0.03442    0.02502   -0.04101
 33 Au   -0.00459   -0.01784   -0.00865
 34 Pd   -0.00590    0.01831   -0.03422
 35 Pd   -0.01267    0.00889   -0.00933
 36 Pd    0.03964   -0.00982    0.01961
 37 Pd    0.00408   -0.00010    0.05138
 38 Pd    0.01010   -0.01257   -0.01524
 39 Pd   -0.01404   -0.01806   -0.02738
 40 Pd   -0.00301    0.00851   -0.04598
 41 Pd   -0.00117    0.00706   -0.01843
 42 Pd    0.00801    0.01594   -0.00021
 43 Pd    0.00656    0.01017   -0.02050
 44 Pd    0.02201   -0.01633    0.02767
 45 Pd    0.00573   -0.00760   -0.01269
 46 Pd   -0.02906   -0.01245    0.00781

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.270927    0.014091   10.089793    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.164025    2.172843   10.070171    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551174    4.029877   10.829119    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805635    1.836419   10.848776    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.285136    3.656357   11.409841    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.441284    1.472540   11.519717    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948536    3.316022   12.502481    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169004    1.109012   12.456049    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.645563    2.942864   13.286660    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.871538    0.725005   13.261471    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.389263    2.584440   14.074903    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.552842    0.362532   14.062100    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.111638    2.204601   14.930508    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.319874   -0.029179   14.956640    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793269    1.841300   15.738313    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559721    4.033499   15.770224    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498078    1.443515   16.561086    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.345505    3.691026   16.671631    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216016    1.086149   17.469172    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014233    3.295844   17.395223    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882843    0.732546   18.148531    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.629255    2.966214   18.312880    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.537092    0.339281   18.922719    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.323609    2.496999   19.039836    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.896047    4.374344   10.131494    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.640969    6.571607   10.110680    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.224033    8.406534   10.695101    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.392575    6.234344   10.668373    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861691    8.067193   11.548976    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.090896    5.870703   11.564247    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543867    7.722855   12.464347    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.725428    5.521542   12.509860    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.317961    7.326022   13.252035    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.481427    5.158161   13.271552    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.956673    6.946425   14.081281    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.206899    4.778220   14.105397    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.649651    6.577804   14.954389    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865772    4.406933   14.933170    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.397073    6.211214   15.750537    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.213336    8.419562   15.720554    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107349    5.849610   16.584277    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887132    8.043729   16.514661    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.759274    5.514360   17.445275    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572557    7.668782   17.468927    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469696    5.153896   18.183544    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291366    7.317605   18.124801    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.968954    7.046296   18.884385    ( 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 18:53:12  -134.583997  -3.07
iter:   2 18:54:42  -135.139991  -3.41  -2.95
iter:   3 18:56:11  -134.549815  -3.74  -2.35
iter:   4 18:57:41  -134.546744  -4.74  -3.36
iter:   5 18:59:10  -134.546370c -5.12  -3.49
iter:   6 19:00:39  -134.545765c -5.27  -3.57
iter:   7 19:02:09  -134.545652c -5.45  -3.70
iter:   8 19:03:39  -134.545751c -5.80  -3.84
iter:   9 19:05:09  -134.546045c -5.92  -3.87
iter:  10 19:06:38  -134.545410c -6.13  -3.83
iter:  11 19:08:07  -134.545425c -6.33  -4.12c
iter:  12 19:09:37  -134.545351c -6.62  -4.24c
iter:  13 19:11:06  -134.545319c -6.96  -4.36c
iter:  14 19:12:37  -134.545294c -6.97  -4.48c
iter:  15 19:14:06  -134.545303c -7.05  -4.62c
iter:  16 19:15:37  -134.545274c -7.52c -4.56c

Converged after 16 iterations.

Dipole moment: (-153.206037, 0.893388, 0.011994) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -235.765827
Potential:      +36.499157
External:        +0.000000
XC:             +69.308791
Entropy (-ST):   -2.505433
Local:           -3.334678
--------------------------
Free energy:   -135.797991
Extrapolated:  -134.545274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48152    1.48250
  0   350     -0.45211    1.36204
  0   351     -0.42629    1.24500
  0   352     -0.41631    1.19758

  1   349     -0.41750    1.20328
  1   350     -0.40523    1.14381
  1   351     -0.38752    1.05621
  1   352     -0.36331    0.93528


Fermi level: -0.37627

No gap

Forces in eV/Ang:
  0 Pd    0.00178    0.00073   -0.00676
  1 Pd    0.00658   -0.00520   -0.00004
  2 Pd   -0.00420   -0.00495    0.00497
  3 Pd    0.00236    0.00041    0.02659
  4 Au    0.01246    0.00101    0.00942
  5 Pd    0.01976   -0.00206    0.03214
  6 Pd    0.01042   -0.00103    0.02006
  7 Pd    0.01693   -0.00459   -0.00019
  8 Pd   -0.01268    0.01945    0.01390
  9 Pd   -0.00888    0.01362    0.00135
 10 Au    0.01140   -0.01079   -0.00075
 11 Au    0.00921   -0.00700    0.00105
 12 Pd    0.00668   -0.00122    0.02522
 13 Au   -0.00713    0.00811   -0.01431
 14 Pd   -0.00280    0.00121   -0.00188
 15 Pd    0.00751    0.00845    0.01021
 16 Pd   -0.01268    0.00638    0.00157
 17 Au   -0.01106   -0.00434   -0.00369
 18 Pd   -0.01389   -0.00715    0.00371
 19 Pd   -0.00664    0.01344    0.01816
 20 Pd   -0.00426   -0.00213   -0.03367
 21 Au   -0.00608    0.00780   -0.02608
 22 Pd   -0.01599   -0.00175   -0.01795
 23 Au    0.00496   -0.01372    0.00974
 24 Pd   -0.00198    0.00337    0.01465
 25 Pd   -0.00504    0.00667    0.00419
 26 Au    0.00263    0.00208    0.01019
 27 Au   -0.00800   -0.01230   -0.00004
 28 Pd   -0.00091   -0.01350    0.02187
 29 Pd   -0.00616   -0.01737    0.01291
 30 Pd    0.01039   -0.00254   -0.01134
 31 Pd   -0.00556   -0.00878    0.00728
 32 Pd   -0.01376    0.01060   -0.01744
 33 Au   -0.00265    0.00219   -0.00299
 34 Pd   -0.00495    0.00724   -0.01297
 35 Pd    0.00978    0.01487   -0.00237
 36 Pd    0.00922    0.00400   -0.00133
 37 Pd    0.00045    0.00473    0.02480
 38 Pd    0.00662   -0.00368   -0.00473
 39 Pd   -0.00369   -0.01110   -0.01966
 40 Pd   -0.00274    0.01259   -0.02396
 41 Pd   -0.00717   -0.00607   -0.00252
 42 Pd    0.00590    0.01434    0.00006
 43 Pd    0.00480   -0.00229   -0.01531
 44 Pd    0.01713   -0.00474    0.00845
 45 Pd    0.00247   -0.00250   -0.01676
 46 Pd   -0.01936   -0.01527   -0.01371

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.880    35.880   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    165.426   165.426   1.3% ||
Hamiltonian:                                27.430     0.144   0.0% |
 Atomic:                                     7.439     6.597   0.1% |
  XC Correction:                             0.842     0.842   0.0% |
 Calculate atomic Hamiltonians:             13.669    13.669   0.1% |
 Communicate:                                0.053     0.053   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 6.049     6.049   0.0% |
LCAO initialization:                       140.208     0.258   0.0% |
 LCAO eigensolver:                           7.295     0.002   0.0% |
  Calculate projections:                     0.082     0.082   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 3.135     3.135   0.0% |
  Orbital Layouts:                           0.532     0.532   0.0% |
  Potential matrix:                          3.483     3.483   0.0% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                             130.987   130.987   1.0% |
 Set positions (LCAO WFS):                   1.669     0.873   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.601     0.601   0.0% |
  ST tci:                                    0.153     0.153   0.0% |
  mktci:                                     0.040     0.040   0.0% |
PWDescriptor:                                1.029     1.029   0.0% |
Redistribute:                                0.072     0.072   0.0% |
SCF-cycle:                               12227.747    93.538   0.7% |
 Davidson:                               10605.197  1842.017  14.6% |-----|
  Apply H:                                1088.293  1066.929   8.4% |--|
   HMM T:                                   21.364    21.364   0.2% |
  Subspace diag:                          1732.884     0.050   0.0% |
   calc_h_matrix:                         1301.246   269.242   2.1% ||
    Apply H:                              1032.004  1009.943   8.0% |--|
     HMM T:                                 22.061    22.061   0.2% |
   diagonalize:                             38.041    38.041   0.3% |
   rotate_psi:                             393.548   393.548   3.1% ||
  calc. matrices:                         3804.434  1647.954  13.0% |----|
   Apply H:                               2156.480  2114.455  16.7% |------|
    HMM T:                                  42.025    42.025   0.3% |
  diagonalize:                            1381.947  1381.947  10.9% |---|
  rotate_psi:                              755.621   755.621   6.0% |-|
 Density:                                  961.383     0.012   0.0% |
  Atomic density matrices:                   2.488     2.488   0.0% |
  Mix:                                     404.046   404.046   3.2% ||
  Multipole moments:                         0.185     0.185   0.0% |
  Pseudo density:                          554.652   554.643   4.4% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              532.065     3.162   0.0% |
  Atomic:                                   83.820    64.046   0.5% |
   XC Correction:                           19.774    19.774   0.2% |
  Calculate atomic Hamiltonians:           311.536   311.536   2.5% ||
  Communicate:                               0.585     0.585   0.0% |
  Poisson:                                   1.455     1.455   0.0% |
  XC 3D grid:                              131.506   131.506   1.0% |
 Orthonormalize:                            35.564     0.004   0.0% |
  calc_s_matrix:                             5.470     5.470   0.0% |
  inverse-cholesky:                          1.131     1.131   0.0% |
  projections:                              20.374    20.374   0.2% |
  rotate_psi_s:                              8.585     8.585   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      55.386    55.386   0.4% |
-------------------------------------------------------------------
Total:                                             12653.181 100.0%

Memory usage: 1.30 GiB
Date: Wed Mar 22 19:16:06 2023
