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

User:   lacmarco@node046.cluster
Date:   Thu Mar 23 03:28:24 2023
Arch:   x86_64
Pid:    74247
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.27 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Au      Pd     Au                   
        Pd             Pd             Pd          
                APd            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Au     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 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 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 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 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 Au    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 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:31:22  -178.095900
iter:   2 03:32:37  -166.138009  -1.31  -1.20
iter:   3 03:33:57  -174.389821  -1.41  -1.27
iter:   4 03:35:16  -165.106604  -1.20  -1.25
iter:   5 03:36:36  -153.098081  -0.67  -1.33
iter:   6 03:37:56  -144.180882  -1.77  -1.69
iter:   7 03:39:16  -139.984665  -1.98  -1.77
iter:   8 03:40:35  -138.676960  -2.13  -1.83
iter:   9 03:41:54  -138.920719  -2.30  -1.96
iter:  10 03:43:14  -137.928750  -2.66  -2.03
iter:  11 03:44:33  -137.733719  -3.24  -2.14
iter:  12 03:45:51  -137.501102  -2.90  -2.19
iter:  13 03:47:10  -137.432300c -2.89  -2.33
iter:  14 03:48:29  -137.390959c -3.44  -2.42
iter:  15 03:49:49  -137.422175c -3.64  -2.52
iter:  16 03:51:08  -137.382195c -3.76  -2.54
iter:  17 03:52:26  -137.314195c -3.74  -2.57
iter:  18 03:53:38  -137.311503c -4.15  -2.81
iter:  19 03:54:53  -137.309022c -4.55  -2.90
iter:  20 03:56:09  -137.307414c -4.34  -2.95
iter:  21 03:57:25  -137.308383c -4.56  -3.10
iter:  22 03:58:40  -137.329702c -4.55  -3.20
iter:  23 03:59:56  -137.304651c -4.79  -2.95
iter:  24 04:01:12  -137.302959c -5.26  -3.41
iter:  25 04:02:28  -137.302755c -5.44  -3.62
iter:  26 04:03:43  -137.302234c -5.93  -3.74
iter:  27 04:04:59  -137.302212c -6.21  -3.82
iter:  28 04:06:14  -137.301923c -5.91  -3.90
iter:  29 04:07:25  -137.301752c -6.55  -4.07c
iter:  30 04:08:22  -137.302103c -6.76  -4.10c
iter:  31 04:09:18  -137.301892c -6.61  -4.08c
iter:  32 04:10:15  -137.301932c -7.11  -4.42c
iter:  33 04:11:11  -137.301958c -7.58c -4.59c

Converged after 33 iterations.

Dipole moment: (-156.025006, 1.048693, -0.079339) |e|*Ang

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

Kinetic:       -226.926370
Potential:      +28.381893
External:        +0.000000
XC:             +65.744392
Entropy (-ST):   -2.554899
Local:           -3.224423
--------------------------
Free energy:   -138.579408
Extrapolated:  -137.301958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42147    1.49843
  0   355     -0.40290    1.42545
  0   356     -0.39299    1.38406
  0   357     -0.36316    1.25023

  1   354     -0.37324    1.29686
  1   355     -0.34514    1.16404
  1   356     -0.33724    1.12537
  1   357     -0.30893    0.98450


Fermi level: -0.31203

No gap

Forces in eV/Ang:
  0 Pd    0.05650   -0.04292    0.28111
  1 Au    0.01917   -0.01407   -0.03454
  2 Pd    0.00127    0.06589   -0.01355
  3 Pd    0.08796   -0.06141    0.03015
  4 Pd   -0.13566    0.09986   -0.17727
  5 Pd   -0.03489    0.09749   -0.39173
  6 Pd   -0.15123    0.14603    0.05879
  7 Pd   -0.02863    0.31651   -0.15633
  8 Au   -0.02544   -0.12831   -0.20958
  9 Pd    0.13463    0.00706   -0.13103
 10 Pd    0.21741    0.07308   -0.03331
 11 Pd   -0.18270   -0.06261    0.11718
 12 Pd   -0.02355    0.23816   -0.27337
 13 Au   -0.30616    0.25819    0.24104
 14 Pd   -0.01432   -0.10252   -0.00495
 15 Au    0.04824    0.15468    0.18502
 16 Pd    0.01796   -0.14134   -0.07715
 17 Pd    0.07988   -0.00555   -0.23937
 18 Pd    0.04715   -0.13884    0.36275
 19 Au    0.20690   -0.13292    0.51164
 20 Pd   -0.03467   -0.07382    0.02841
 21 Pd   -0.12348    0.08563    0.01191
 22 Au   -0.08845   -0.11522    0.05600
 23 Au   -0.01368   -0.01001    0.14581
 24 Pd    0.11830    0.05263    0.41069
 25 Pd    0.00015   -0.14783    0.35642
 26 Pd    0.11540   -0.06467    0.00401
 27 Pd    0.00565   -0.09804   -0.09872
 28 Pd   -0.17599    0.03555   -0.29981
 29 Pd    0.09074   -0.02595   -0.28378
 30 Au   -0.35431   -0.02825   -0.40267
 31 Pd   -0.20000    0.07644   -0.16544
 32 Au    0.34918   -0.28687   -0.29991
 33 Pd    0.15413   -0.14937   -0.10585
 34 Pd    0.25979   -0.12789    0.01275
 35 Pd    0.06595   -0.16115    0.06729
 36 Pd   -0.25474   -0.03473    0.05912
 37 Pd   -0.22823    0.20232   -0.19387
 38 Pd   -0.05691   -0.18803    0.17586
 39 Au    0.25428    0.06760    0.28681
 40 Pd    0.13291    0.02678   -0.06526
 41 Pd    0.12039   -0.15355   -0.04363
 42 Pd    0.07128    0.14613    0.27683
 43 Pd    0.08352   -0.19893    0.27855
 44 Pd   -0.14241    0.21292   -0.04534
 45 Pd   -0.07085    0.06907   -0.01492
 46 Au   -0.05512    0.20724    0.17367
 47 Pd   -0.02808    0.04950   -0.34669

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286536   -0.004292   10.028111    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077989    2.197238    9.996546    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588234    4.037438   10.818032    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801716    1.826063   10.822402    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267320    3.674395   11.621046    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482210    1.475512   11.599600    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958542    3.312570   12.464039    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175616    1.130974   12.442527    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.687970    2.918696   13.256588    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908791    0.733588   13.264443    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405033    2.572393   14.093603    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569836    0.360180   14.108651    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073717    2.222461   14.888983    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.250270    0.025819   14.940424    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791488    1.821952   15.735211    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.592930    4.046317   15.754209    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487496    1.451629   16.547378    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288873    3.663853   16.531156    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183194    1.085438   17.410754    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.994355    3.284675   17.425644    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891860    0.725500   18.196707    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678165    2.940090   18.195057    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.579261    0.354919   19.018852    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.381925    2.564085   19.027834    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883089    4.402553   10.041069    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666459    6.581152   10.035642    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190019    8.421672   10.819787    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383858    6.219690   10.809514    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853660    8.065253   11.608792    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.085146    5.860459   11.610396    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.528606    7.692433   12.417892    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748852    5.504257   12.441616    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.315804    7.300130   13.247556    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501113    5.115235   13.266962    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.999644    6.949586   14.098208    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185074    4.747616   14.103662    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.640970    6.592462   14.922232    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.848435    4.417522   14.896933    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377602    6.210691   15.753293    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.203907    8.434899   15.764387    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089363    5.865731   16.548567    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883297    8.046343   16.550730    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775979    5.511225   17.402162    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572390    7.675364   17.402335    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471459    5.151463   18.189332    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273801    7.335723   18.192374    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.172967    4.784455   19.030620    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970857    6.967326   18.978584    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:12:52  -145.058875  -1.55
iter:   2 04:14:12  -182.087900  -1.19  -1.81
iter:   3 04:15:32  -141.697858  -1.80  -1.46
iter:   4 04:16:52  -138.177118  -2.31  -2.05
iter:   5 04:18:12  -137.755544  -3.00  -2.41
iter:   6 04:19:31  -137.660499  -3.06  -2.54
iter:   7 04:20:51  -137.633868c -3.58  -2.61
iter:   8 04:22:10  -137.553317c -4.15  -2.63
iter:   9 04:23:29  -137.537515c -3.86  -2.85
iter:  10 04:24:49  -137.534093c -4.28  -2.99
iter:  11 04:26:09  -137.530997c -4.89  -3.08
iter:  12 04:27:29  -137.528472c -4.59  -3.16
iter:  13 04:28:49  -137.549591c -4.83  -3.27
iter:  14 04:30:08  -137.528719c -4.64  -3.05
iter:  15 04:31:28  -137.528253c -5.38  -3.46
iter:  16 04:32:48  -137.527666c -5.34  -3.61
iter:  17 04:34:03  -137.527633c -5.48  -3.78
iter:  18 04:35:19  -137.527533c -5.93  -3.86
iter:  19 04:36:32  -137.527015c -5.97  -3.91
iter:  20 04:37:45  -137.527745c -6.25  -3.88
iter:  21 04:38:59  -137.527179c -6.48  -3.91
iter:  22 04:40:13  -137.527131c -6.57  -4.16c
iter:  23 04:41:27  -137.527116c -6.80  -4.25c
iter:  24 04:42:41  -137.527124c -6.96  -4.35c
iter:  25 04:43:55  -137.527244c -6.89  -4.47c
iter:  26 04:45:09  -137.527179c -7.44c -4.70c

Converged after 26 iterations.

Dipole moment: (-159.312133, -0.389454, -0.078154) |e|*Ang

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

Kinetic:       -233.781959
Potential:      +34.209540
External:        +0.000000
XC:             +66.569170
Entropy (-ST):   -2.552093
Local:           -3.247882
--------------------------
Free energy:   -138.803226
Extrapolated:  -137.527179

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42523    1.49002
  0   355     -0.40741    1.41941
  0   356     -0.39269    1.35695
  0   357     -0.36782    1.24401

  1   354     -0.37770    1.28987
  1   355     -0.35426    1.17931
  1   356     -0.34009    1.10996
  1   357     -0.31860    1.00297


Fermi level: -0.31801

No gap

Forces in eV/Ang:
  0 Pd    0.10443   -0.02173    0.10396
  1 Au    0.06696    0.01232   -0.04351
  2 Pd    0.01523    0.01786   -0.04125
  3 Pd   -0.00762   -0.02561   -0.07143
  4 Pd   -0.05281    0.07582   -0.18910
  5 Pd   -0.02327    0.06365   -0.21592
  6 Pd   -0.07444    0.04597   -0.04032
  7 Pd   -0.04387   -0.03644    0.03295
  8 Au    0.04880    0.04869    0.06643
  9 Pd   -0.05174   -0.05944   -0.00561
 10 Pd   -0.07514    0.03182   -0.09501
 11 Pd   -0.03956   -0.00182   -0.08339
 12 Pd    0.10500   -0.03262    0.03883
 13 Au    0.14657   -0.15842   -0.11840
 14 Pd    0.00328    0.10911   -0.02249
 15 Au   -0.13440   -0.06679   -0.06629
 16 Pd   -0.05381    0.02567    0.12145
 17 Pd    0.14642   -0.07493    0.08742
 18 Pd    0.02113   -0.00472    0.20084
 19 Au   -0.00496   -0.00493    0.22762
 20 Pd    0.04326   -0.03237    0.11514
 21 Pd    0.04827   -0.00780    0.04347
 22 Au   -0.04056   -0.01812   -0.00609
 23 Au   -0.05149    0.06461   -0.03127
 24 Pd    0.06122   -0.04072    0.19287
 25 Pd   -0.02532   -0.12982    0.03370
 26 Pd    0.03410    0.00214   -0.07163
 27 Pd    0.03212   -0.05273   -0.11023
 28 Pd   -0.14465    0.05689   -0.21157
 29 Pd    0.01687   -0.03651   -0.23675
 30 Au    0.02269    0.08486    0.23130
 31 Pd   -0.04205   -0.01283    0.06217
 32 Au   -0.06115    0.06342    0.12451
 33 Pd   -0.02093    0.01114    0.00997
 34 Pd    0.01408    0.01339   -0.06837
 35 Pd   -0.00299    0.04787   -0.03417
 36 Pd    0.04809   -0.02910   -0.05863
 37 Pd    0.02949   -0.03998    0.04730
 38 Pd    0.03777    0.13529   -0.09493
 39 Au   -0.11953    0.00330   -0.16019
 40 Pd    0.04895   -0.11392   -0.00355
 41 Pd    0.13862   -0.03594    0.00860
 42 Pd    0.00661    0.00670    0.18191
 43 Pd    0.03353   -0.05471    0.19912
 44 Pd   -0.00738    0.02323    0.10295
 45 Pd   -0.03982    0.00289    0.03747
 46 Au   -0.10833    0.11310   -0.00038
 47 Pd   -0.04508    0.03147   -0.18215

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299458   -0.007880   10.047466    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.085782    2.198164    9.990843    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589917    4.041271   10.813181    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803432    1.821521   10.815548    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257695    3.685476   11.595483    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478687    1.485209   11.564947    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946128    3.321755   12.461376    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170047    1.136170   12.441577    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692512    2.920257   13.257721    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907082    0.727365   13.260054    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403184    2.577943   14.082368    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.560285    0.358176   14.103017    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084390    2.225809   14.885291    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.257280    0.016143   14.934579    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791430    1.830790   15.732637    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.579791    4.043560   15.752382    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482196    1.450325   16.558282    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307011    3.655591   16.533698    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186839    1.080920   17.442940    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.999791    3.280306   17.465023    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895536    0.719869   18.209976    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679820    2.941719   18.200101    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.572322    0.349633   19.019810    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.375963    2.570782   19.028662    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893123    4.399670   10.073778    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663726    6.562848   10.049574    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.197038    8.420037   10.812158    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387494    6.211159   10.794746    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832940    8.072430   11.577262    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.089590    5.855762   11.576607    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.520832    7.700793   12.431279    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.738532    5.505076   12.443562    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.319272    7.298707   13.252362    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503299    5.112128   13.264984    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.008665    6.947343   14.091183    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186654    4.748140   14.101910    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.638817    6.588314   14.917598    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.845036    4.419039   14.896452    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380043    6.219891   15.748105    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.198323    8.437207   15.755345    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.098492    5.854187   16.546299    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901760    8.038025   16.550400    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778752    5.516168   17.429822    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578426    7.663706   17.431905    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466551    5.160121   18.199156    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267450    7.338029   18.195995    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.159663    4.802665   19.035591    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.965173    6.972157   18.948883    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:46:57  -140.208083  -1.98
iter:   2 04:48:10  -153.932644  -1.68  -2.04
iter:   3 04:49:24  -138.910098  -2.16  -1.71
iter:   4 04:50:38  -137.759825  -2.83  -2.28
iter:   5 04:51:52  -137.659344  -3.49  -2.71
iter:   6 04:53:05  -137.653744c -3.95  -2.84
iter:   7 04:54:18  -137.623739c -4.25  -2.90
iter:   8 04:55:31  -137.618911c -4.62  -3.07
iter:   9 04:56:43  -137.617249c -4.53  -3.16
iter:  10 04:57:58  -137.614625c -5.00  -3.28
iter:  11 04:59:12  -137.614602c -5.37  -3.37
iter:  12 05:00:26  -137.613492c -5.06  -3.45
iter:  13 05:01:41  -137.613156c -5.60  -3.71
iter:  14 05:02:55  -137.613692c -5.96  -3.76
iter:  15 05:04:10  -137.612762c -5.97  -3.85
iter:  16 05:05:24  -137.612816c -5.89  -3.88
iter:  17 05:06:25  -137.612975c -6.52  -4.13c
iter:  18 05:07:23  -137.612748c -6.77  -4.13c
iter:  19 05:08:22  -137.612754c -6.62  -4.22c
iter:  20 05:09:20  -137.612767c -6.98  -4.40c
iter:  21 05:10:18  -137.612722c -7.19  -4.50c
iter:  22 05:11:17  -137.612804c -7.57c -4.61c

Converged after 22 iterations.

Dipole moment: (-158.609993, 0.111093, -0.076974) |e|*Ang

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

Kinetic:       -237.810752
Potential:      +37.482326
External:        +0.000000
XC:             +67.229697
Entropy (-ST):   -2.539526
Local:           -3.244311
--------------------------
Free energy:   -138.882567
Extrapolated:  -137.612804

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42966    1.48028
  0   355     -0.40950    1.39907
  0   356     -0.39442    1.33382
  0   357     -0.37355    1.23811

  1   354     -0.38217    1.27835
  1   355     -0.36205    1.18318
  1   356     -0.34239    1.08675
  1   357     -0.32781    1.01407


Fermi level: -0.32499

No gap

Forces in eV/Ang:
  0 Pd    0.07428   -0.05189    0.05085
  1 Au    0.04652    0.00287   -0.00596
  2 Pd    0.00537   -0.01679   -0.01196
  3 Pd   -0.01758    0.02164   -0.02696
  4 Pd    0.00916    0.01452   -0.12181
  5 Pd   -0.02131    0.01604   -0.10831
  6 Pd   -0.03097   -0.04223   -0.00247
  7 Pd   -0.01540   -0.01054    0.03040
  8 Au   -0.02274    0.01556   -0.02650
  9 Pd   -0.04118    0.01389   -0.02682
 10 Pd   -0.04042   -0.04208   -0.02668
 11 Pd    0.03150    0.03891   -0.07925
 12 Pd    0.02964   -0.05270    0.10223
 13 Au    0.01914    0.01032    0.05128
 14 Pd   -0.03797    0.01874    0.04384
 15 Au    0.02922    0.00610    0.02119
 16 Pd    0.05601   -0.00641    0.00463
 17 Pd    0.01706   -0.04244    0.05968
 18 Pd   -0.00504   -0.00737    0.05654
 19 Au   -0.02817    0.01085    0.12172
 20 Pd    0.01884   -0.01707    0.00216
 21 Pd    0.05656   -0.01124    0.04801
 22 Au    0.00405    0.01541    0.02179
 23 Au   -0.04123    0.06788   -0.02248
 24 Pd    0.04519   -0.07780    0.01777
 25 Pd    0.01020   -0.03039    0.02848
 26 Pd   -0.04640   -0.01100   -0.04464
 27 Pd    0.00958    0.04155   -0.01020
 28 Pd    0.00837    0.00138   -0.11676
 29 Pd   -0.08176    0.04025   -0.10968
 30 Au   -0.00051    0.02920    0.09763
 31 Pd    0.03321    0.02108    0.11923
 32 Au   -0.04112    0.00860   -0.05748
 33 Pd   -0.02851    0.06198   -0.01184
 34 Pd   -0.06368    0.03119   -0.07834
 35 Pd   -0.02296    0.05409   -0.07521
 36 Pd    0.08047   -0.03165    0.02429
 37 Pd    0.03919   -0.05947    0.10416
 38 Pd    0.00070   -0.01408   -0.01061
 39 Au    0.01921    0.00804   -0.00200
 40 Pd    0.00216   -0.05347   -0.03644
 41 Pd    0.02004    0.02811   -0.06890
 42 Pd    0.02555   -0.06532    0.07833
 43 Pd    0.02067    0.04407    0.06120
 44 Pd    0.01844   -0.05779    0.01845
 45 Pd    0.00037    0.01186   -0.00704
 46 Au   -0.08977    0.05554   -0.00836
 47 Pd   -0.05711    0.01085   -0.05199

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314851   -0.016778   10.064320    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.095140    2.198728    9.987656    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591259    4.041005   10.809690    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802563    1.822262   10.809766    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254125    3.692435   11.567791    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474130    1.491872   11.533607    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935865    3.320710   12.460753    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165664    1.139996   12.443736    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690666    2.921543   13.252147    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902270    0.727199   13.253377    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399337    2.574854   14.074405    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.559315    0.362174   14.091379    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091945    2.222299   14.895149    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.259002    0.017041   14.942290    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785999    1.835331   15.737753    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.579794    4.045144   15.756711    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488301    1.447433   16.561868    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316557    3.646785   16.540210    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187928    1.076804   17.465941    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.000057    3.278827   17.501179    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899041    0.714738   18.215202    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686864    2.941671   18.208628    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.569497    0.348662   19.023772    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.368034    2.582392   19.027442    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904165    4.388481   10.092123    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664189    6.550653   10.062275    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.194327    8.417237   10.803372    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390145    6.212863   10.787115    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.824959    8.075507   11.546848    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080820    5.859413   11.546563    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.514165    7.707431   12.445018    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.737342    5.509117   12.458918    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.318625    7.296251   13.242786    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501807    5.117983   13.261495    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.005845    6.949473   14.078041    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184751    4.754036   14.091634    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.646404    6.582111   14.919997    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.846769    4.413561   14.908566    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380363    6.219078   15.746765    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.201832    8.439865   15.755074    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.103427    5.843068   16.539752    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912277    8.037334   16.540274    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784034    5.510454   17.453320    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584302    7.663564   17.453717    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.465832    5.157475   18.204626    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.264514    7.341231   18.196117    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.142010    4.818960   19.038072    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.954985    6.975882   18.927552    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:13:02  -138.951244  -2.15
iter:   2 05:14:20  -139.336240  -2.26  -2.18
iter:   3 05:15:39  -139.451842  -2.62  -2.22
iter:   4 05:16:57  -137.682104  -3.26  -2.14
iter:   5 05:18:16  -137.670070  -4.05  -2.98
iter:   6 05:19:36  -137.660950c -4.26  -3.03
iter:   7 05:20:55  -137.657656c -4.53  -3.16
iter:   8 05:22:14  -137.656040c -4.86  -3.29
iter:   9 05:23:33  -137.654815c -5.10  -3.40
iter:  10 05:24:52  -137.664357c -5.13  -3.53
iter:  11 05:26:11  -137.654856c -5.29  -3.29
iter:  12 05:27:30  -137.654666c -5.84  -3.73
iter:  13 05:28:48  -137.654688c -6.01  -3.80
iter:  14 05:30:07  -137.654252c -5.81  -3.92
iter:  15 05:31:26  -137.654315c -6.31  -4.15c
iter:  16 05:32:43  -137.654184c -6.58  -4.24c
iter:  17 05:33:52  -137.654393c -6.79  -4.30c
iter:  18 05:35:07  -137.654134c -7.06  -4.30c
iter:  19 05:36:21  -137.654240c -7.26  -4.41c
iter:  20 05:37:35  -137.654235c -7.24  -4.53c
iter:  21 05:38:50  -137.654283c -7.51c -4.64c

Converged after 21 iterations.

Dipole moment: (-158.059907, 0.506209, -0.075081) |e|*Ang

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

Kinetic:       -240.616209
Potential:      +39.770243
External:        +0.000000
XC:             +67.692117
Entropy (-ST):   -2.528723
Local:           -3.236072
--------------------------
Free energy:   -138.918644
Extrapolated:  -137.654283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43704    1.47832
  0   355     -0.41288    1.37993
  0   356     -0.40034    1.32507
  0   357     -0.37914    1.22729

  1   354     -0.38734    1.26575
  1   355     -0.37109    1.18879
  1   356     -0.34898    1.08031
  1   357     -0.33549    1.01305


Fermi level: -0.33288

No gap

Forces in eV/Ang:
  0 Pd    0.01827   -0.03563   -0.00671
  1 Au    0.00683   -0.01829   -0.00652
  2 Pd    0.01568   -0.00994   -0.00077
  3 Pd   -0.01416   -0.00337   -0.01975
  4 Pd    0.01957   -0.02411   -0.04339
  5 Pd    0.00627   -0.01980   -0.03391
  6 Pd   -0.00934   -0.00927    0.05423
  7 Pd   -0.01312    0.00764    0.03880
  8 Au   -0.02943    0.01131    0.00486
  9 Pd   -0.01256    0.01827   -0.01633
 10 Pd   -0.00701    0.00698   -0.01818
 11 Pd    0.00638    0.03515   -0.04485
 12 Pd   -0.03688    0.00151    0.08092
 13 Au    0.02586    0.00927    0.06754
 14 Pd    0.02254    0.00355    0.04139
 15 Au    0.06710   -0.04456    0.00116
 16 Pd    0.01714    0.00571   -0.01923
 17 Pd   -0.00713   -0.01123   -0.01655
 18 Pd    0.00380    0.00993    0.00839
 19 Au   -0.02834    0.01266    0.06595
 20 Pd    0.01321    0.02077   -0.01778
 21 Pd    0.00664   -0.03058    0.02848
 22 Au    0.01452    0.01176    0.00846
 23 Au   -0.00945    0.01477    0.01626
 24 Pd    0.02365   -0.03297   -0.03632
 25 Pd    0.02423    0.01648    0.01953
 26 Pd   -0.02401    0.01900   -0.04484
 27 Pd   -0.03460    0.03097   -0.00247
 28 Pd    0.05040   -0.02030   -0.03863
 29 Pd   -0.01026    0.01108   -0.04301
 30 Au   -0.00308    0.02923    0.01155
 31 Pd   -0.01246    0.00135    0.07066
 32 Au   -0.04853    0.05148   -0.01593
 33 Pd   -0.01373    0.00289   -0.01421
 34 Pd   -0.03131    0.02027   -0.04441
 35 Pd   -0.01000   -0.02730   -0.04340
 36 Pd    0.01257    0.01384    0.07621
 37 Pd    0.01204   -0.03035    0.07081
 38 Pd    0.02977   -0.01637    0.01012
 39 Au    0.01802   -0.04760    0.00196
 40 Pd   -0.01161   -0.00983   -0.04609
 41 Pd    0.00548    0.01238   -0.06216
 42 Pd    0.00934   -0.02945    0.01279
 43 Pd   -0.01449    0.03159    0.00004
 44 Pd    0.00226   -0.01480   -0.00276
 45 Pd    0.00294    0.00967   -0.02402
 46 Au   -0.03181    0.01895    0.00302
 47 Pd   -0.02241   -0.00064    0.00748

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.323835   -0.024997   10.071473    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.099953    2.196380    9.984907    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594141    4.040193   10.807844    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800692    1.821196   10.804322    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254251    3.692769   11.549643    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473162    1.492527   11.514068    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929520    3.320719   12.468051    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161663    1.143468   12.449508    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.686573    2.923553   13.251112    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899081    0.728842   13.248284    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397328    2.575951   14.067808    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.558212    0.367931   14.081022    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090350    2.222430   14.908513    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.263758    0.017577   14.953646    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787679    1.838286   15.744725    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587509    4.039030   15.758116    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491695    1.447013   16.561642    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321088    3.641445   16.539655    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189407    1.076164   17.479061    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.997228    3.279350   17.527576    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902420    0.715307   18.216174    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689839    2.937657   18.215886    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.569592    0.349087   19.026333    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.363532    2.588762   19.029796    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.912365    4.380266   10.097683    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667379    6.546585   10.071329    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.191376    8.418824   10.793328    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386485    6.216329   10.782222    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.826525    8.074603   11.527517    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077714    5.861271   11.526390    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.510099    7.714705   12.451896    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.733329    5.510691   12.473381    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.312577    7.302265   13.238058    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500003    5.119322   13.258007    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.002356    6.952429   14.066944    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183131    4.751587   14.082374    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.649589    6.581673   14.930995    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.848095    4.408232   14.921728    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385002    6.217589   15.747342    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.204969    8.434240   15.754377    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.104745    5.836837   16.530855    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.919005    8.037405   16.528399    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787390    5.505616   17.466383    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584921    7.665963   17.464772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.464978    5.156272   18.207179    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.263035    7.343978   18.193230    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.130394    4.829342   19.040237    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.948009    6.977648   18.917579    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:40:38  -138.089968  -2.52
iter:   2 05:41:53  -137.914784  -2.75  -2.42
iter:   3 05:43:07  -137.684874  -3.58  -2.62
iter:   4 05:44:21  -137.700762c -4.18  -3.11
iter:   5 05:45:35  -137.677805c -4.51  -2.94
iter:   6 05:46:49  -137.672489c -4.70  -3.23
iter:   7 05:48:02  -137.671376c -4.99  -3.42
iter:   8 05:49:16  -137.670762c -5.20  -3.52
iter:   9 05:50:30  -137.671169c -5.42  -3.63
iter:  10 05:51:38  -137.670484c -5.60  -3.80
iter:  11 05:52:36  -137.670775c -5.89  -3.84
iter:  12 05:53:34  -137.671114c -6.18  -4.00
iter:  13 05:54:32  -137.670456c -6.37  -4.00
iter:  14 05:55:30  -137.670703c -6.45  -3.98
iter:  15 05:56:29  -137.670573c -6.48  -4.25c
iter:  16 05:57:39  -137.670446c -6.92  -4.39c
iter:  17 05:58:59  -137.670516c -7.17  -4.47c
iter:  18 06:00:19  -137.670513c -7.33  -4.52c
iter:  19 06:01:37  -137.670388c -7.38  -4.61c
iter:  20 06:02:51  -137.670533c -7.67c -4.49c

Converged after 20 iterations.

Dipole moment: (-157.651231, 1.073127, -0.071997) |e|*Ang

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

Kinetic:       -242.533766
Potential:      +41.334971
External:        +0.000000
XC:             +68.026786
Entropy (-ST):   -2.521867
Local:           -3.237591
--------------------------
Free energy:   -138.931467
Extrapolated:  -137.670533

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44269    1.47882
  0   355     -0.41594    1.36941
  0   356     -0.40511    1.32175
  0   357     -0.38328    1.22075

  1   354     -0.39226    1.26301
  1   355     -0.37717    1.19147
  1   356     -0.35438    1.07975
  1   357     -0.34065    1.01129


Fermi level: -0.33840

No gap

Forces in eV/Ang:
  0 Pd   -0.01807   -0.00376   -0.03555
  1 Au   -0.01308   -0.01322    0.00939
  2 Pd    0.00192   -0.01203    0.00939
  3 Pd    0.00452   -0.00787    0.00147
  4 Pd    0.01728   -0.01915   -0.01037
  5 Pd    0.00470   -0.01525    0.00583
  6 Pd    0.01150   -0.00466    0.02334
  7 Pd    0.00094    0.01471    0.01520
  8 Au   -0.01952    0.00149   -0.01003
  9 Pd   -0.00395    0.01740   -0.00219
 10 Pd    0.00242   -0.00462   -0.02123
 11 Pd    0.01033    0.01988   -0.01547
 12 Pd   -0.01233   -0.00775    0.04932
 13 Au   -0.00991    0.01185    0.03612
 14 Pd   -0.00066   -0.01963    0.01870
 15 Au    0.03964   -0.00599    0.00402
 16 Pd    0.00776   -0.00069   -0.01134
 17 Pd   -0.01768    0.01400   -0.00477
 18 Pd    0.00466    0.01464   -0.00639
 19 Au   -0.01353    0.01913    0.02907
 20 Pd    0.00493    0.01132   -0.02697
 21 Pd   -0.01431   -0.00856    0.01098
 22 Au    0.00828   -0.00416   -0.01040
 23 Au    0.01376   -0.00899    0.01859
 24 Pd    0.00873   -0.00093   -0.02502
 25 Pd    0.01260    0.01621    0.00755
 26 Pd    0.00909    0.00479   -0.01033
 27 Pd   -0.01419    0.00395    0.01872
 28 Pd    0.02511   -0.01480   -0.00011
 29 Pd   -0.00084    0.00865    0.00568
 30 Au   -0.00449   -0.00284    0.01201
 31 Pd   -0.00437   -0.00643    0.00672
 32 Au   -0.01630    0.01042   -0.02533
 33 Pd   -0.00533    0.00728   -0.01035
 34 Pd   -0.01807   -0.00090   -0.02549
 35 Pd   -0.01029    0.00315   -0.03337
 36 Pd    0.00397    0.00430    0.03861
 37 Pd    0.00823   -0.00200    0.04299
 38 Pd    0.00853   -0.03088    0.00178
 39 Au    0.03425   -0.00558    0.00266
 40 Pd   -0.00330    0.00412   -0.01142
 41 Pd   -0.02209    0.00708   -0.00365
 42 Pd   -0.00282   -0.01389   -0.01879
 43 Pd   -0.01543    0.01012   -0.01635
 44 Pd   -0.01147    0.00499   -0.01941
 45 Pd    0.00248    0.00936   -0.01601
 46 Au   -0.00065   -0.00111   -0.00155
 47 Pd    0.00501    0.00001    0.00593

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.323683   -0.026977   10.068688    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.099523    2.194420    9.985417    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594933    4.038587   10.808488    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800857    1.819956   10.803181    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256227    3.690822   11.544228    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473442    1.491058   11.510440    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929550    3.320250   12.471894    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160884    1.145527   12.452645    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.683701    2.924414   13.250083    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897653    0.730989   13.247170    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396729    2.575607   14.063507    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.559254    0.371442   14.076760    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089205    2.221089   14.917381    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.264237    0.018185   14.959339    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787806    1.836964   15.748149    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.593013    4.036887   15.758443    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493012    1.447046   16.560899    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320399    3.641868   16.539671    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190320    1.077925   17.481431    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.994910    3.281895   17.536744    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903870    0.716637   18.213562    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688933    2.935844   18.218754    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.570466    0.348600   19.025409    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.364194    2.589134   19.032239    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.915152    4.378448   10.096366    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669352    6.547254   10.073820    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192117    8.419694   10.789945    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384315    6.217196   10.783212    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.829210    8.072902   11.523143    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077015    5.862541   11.522481    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.509154    7.716040   12.456157    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.732051    5.510067   12.477161    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.309003    7.305012   13.234814    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498811    5.120698   13.256223    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.999374    6.952968   14.061425    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181487    4.752042   14.076326    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.651124    6.581933   14.937300    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.849677    4.406717   14.929785    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387046    6.214259   15.747032    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.209058    8.432660   15.753583    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.104766    5.835614   16.527943    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.918049    8.038223   16.525997    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787624    5.502950   17.467145    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583268    7.667474   17.465589    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.463443    5.156647   18.205763    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262918    7.345607   18.190955    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.127711    4.831508   19.040297    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.947186    6.978108   18.915755    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:04:41  -137.745618  -3.38
iter:   2 06:05:55  -138.859298  -3.17  -2.81
iter:   3 06:07:11  -137.688770  -3.52  -2.24
iter:   4 06:08:24  -137.675492  -4.47  -3.18
iter:   5 06:09:39  -137.674778c -5.20  -3.64
iter:   6 06:10:52  -137.674291c -5.63  -3.70
iter:   7 06:12:05  -137.674039c -5.76  -3.83
iter:   8 06:13:18  -137.673875c -6.15  -3.98
iter:   9 06:14:31  -137.674854c -6.33  -3.96
iter:  10 06:15:46  -137.674023c -6.44  -3.95
iter:  11 06:16:59  -137.674091c -6.51  -4.19c
iter:  12 06:18:13  -137.674159c -6.96  -4.39c
iter:  13 06:19:28  -137.674124c -7.23  -4.43c
iter:  14 06:20:42  -137.674058c -7.25  -4.55c
iter:  15 06:21:55  -137.674153c -7.42c -4.67c

Converged after 15 iterations.

Dipole moment: (-157.561349, 1.250823, -0.070045) |e|*Ang

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

Kinetic:       -243.284063
Potential:      +41.972795
External:        +0.000000
XC:             +68.131540
Entropy (-ST):   -2.520422
Local:           -3.234214
--------------------------
Free energy:   -138.934364
Extrapolated:  -137.674153

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44507    1.48106
  0   355     -0.41731    1.36756
  0   356     -0.40723    1.32318
  0   357     -0.38514    1.22104

  1   354     -0.39425    1.26389
  1   355     -0.37880    1.19067
  1   356     -0.35650    1.08135
  1   357     -0.34210    1.00952


Fermi level: -0.34019

No gap

Forces in eV/Ang:
  0 Pd   -0.01916    0.00113   -0.01671
  1 Au   -0.00725   -0.00281    0.00517
  2 Pd    0.00047   -0.00532   -0.00346
  3 Pd    0.00211   -0.00552   -0.00669
  4 Pd    0.00867   -0.00639   -0.00740
  5 Pd    0.00747   -0.01108    0.00416
  6 Pd    0.00203    0.00351    0.00713
  7 Pd    0.00323    0.00457   -0.00195
  8 Au   -0.00342    0.00164    0.00652
  9 Pd    0.00050    0.00334    0.00161
 10 Pd    0.00883    0.00175   -0.01152
 11 Pd   -0.00502   -0.00103    0.00689
 12 Pd   -0.00316    0.01344    0.01756
 13 Au   -0.00227    0.00129    0.01180
 14 Pd    0.00291    0.00403    0.00167
 15 Au    0.00020   -0.00756   -0.00704
 16 Pd   -0.00283    0.00395   -0.00056
 17 Pd   -0.00182    0.00851   -0.00335
 18 Pd    0.00596    0.00963   -0.00288
 19 Au   -0.00414    0.01078    0.01096
 20 Pd   -0.00240    0.00228   -0.00830
 21 Pd   -0.00262    0.00197    0.00250
 22 Au    0.00453   -0.00569   -0.00538
 23 Au    0.00858   -0.00821    0.01005
 24 Pd   -0.00320    0.00291   -0.01233
 25 Pd    0.00705    0.00534    0.00051
 26 Pd    0.00831    0.00070   -0.00753
 27 Pd   -0.00418   -0.00434    0.00218
 28 Pd    0.00777   -0.00795    0.00602
 29 Pd    0.00901   -0.00522    0.00403
 30 Au   -0.00388   -0.00402   -0.00298
 31 Pd   -0.00429   -0.00024   -0.00571
 32 Au    0.00230    0.00751   -0.00414
 33 Pd   -0.00485   -0.00550   -0.00174
 34 Pd    0.00717   -0.00507   -0.00844
 35 Pd    0.00428   -0.00591   -0.01024
 36 Pd   -0.01363    0.00132    0.00681
 37 Pd   -0.00296    0.00199    0.01538
 38 Pd    0.00817   -0.00123   -0.00843
 39 Au    0.00216   -0.00732   -0.00975
 40 Pd   -0.00192    0.00356   -0.00306
 41 Pd   -0.00542   -0.00435   -0.00450
 42 Pd   -0.00674   -0.00045   -0.01593
 43 Pd   -0.00506   -0.00381   -0.01043
 44 Pd   -0.00683    0.00459   -0.00524
 45 Pd    0.00201    0.00596   -0.01023
 46 Au    0.00043    0.00561    0.00431
 47 Pd    0.00553   -0.00256    0.00496

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    27.825    27.825   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    125.059   125.059   1.2% |
Hamiltonian:                                22.334     0.099   0.0% |
 Atomic:                                     6.333     4.840   0.0% |
  XC Correction:                             1.493     1.493   0.0% |
 Calculate atomic Hamiltonians:             10.936    10.936   0.1% |
 Communicate:                                0.048     0.048   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 4.860     4.860   0.0% |
LCAO initialization:                        94.238     0.373   0.0% |
 LCAO eigensolver:                           6.165     0.001   0.0% |
  Calculate projections:                     0.042     0.042   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.445     0.445   0.0% |
  Orbital Layouts:                           0.421     0.421   0.0% |
  Potential matrix:                          5.186     5.186   0.0% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              86.379    86.379   0.8% |
 Set positions (LCAO WFS):                   1.321     0.303   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.703     0.703   0.0% |
  ST tci:                                    0.251     0.251   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.481     0.481   0.0% |
Redistribute:                                0.044     0.044   0.0% |
SCF-cycle:                               10120.156   184.819   1.8% ||
 Davidson:                                8703.562  1647.370  15.8% |-----|
  Apply H:                                 890.601   873.550   8.4% |--|
   HMM T:                                   17.051    17.051   0.2% |
  Subspace diag:                          1416.399     0.039   0.0% |
   calc_h_matrix:                         1049.681   215.908   2.1% ||
    Apply H:                               833.773   817.148   7.8% |--|
     HMM T:                                 16.625    16.625   0.2% |
   diagonalize:                             34.555    34.555   0.3% |
   rotate_psi:                             332.124   332.124   3.2% ||
  calc. matrices:                         3148.834  1419.371  13.6% |----|
   Apply H:                               1729.463  1696.327  16.3% |------|
    HMM T:                                  33.135    33.135   0.3% |
  diagonalize:                             951.114   951.114   9.1% |---|
  rotate_psi:                              649.244   649.244   6.2% |-|
 Density:                                  778.792     0.009   0.0% |
  Atomic density matrices:                   2.108     2.108   0.0% |
  Mix:                                     320.721   320.721   3.1% ||
  Multipole moments:                         0.125     0.125   0.0% |
  Pseudo density:                          455.829   455.821   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              424.340     2.259   0.0% |
  Atomic:                                   58.755    27.529   0.3% |
   XC Correction:                           31.227    31.227   0.3% |
  Calculate atomic Hamiltonians:           253.770   253.770   2.4% ||
  Communicate:                               0.873     0.873   0.0% |
  Poisson:                                   1.216     1.216   0.0% |
  XC 3D grid:                              107.466   107.466   1.0% |
 Orthonormalize:                            28.644     0.003   0.0% |
  calc_s_matrix:                             4.533     4.533   0.0% |
  inverse-cholesky:                          0.859     0.859   0.0% |
  projections:                              16.099    16.099   0.2% |
  rotate_psi_s:                              7.149     7.149   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      44.909    44.909   0.4% |
-------------------------------------------------------------------
Total:                                             10435.048 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 06:22:19 2023
