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

User:   lacmarco@node028.cluster
Date:   Thu Mar 23 21:56:55 2023
Arch:   x86_64
Pid:    61936
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: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 223.98 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Au             Pd          
                APd            APd                
          Pd             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                AAu    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 Au     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 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 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     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     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 22:01:00  -179.395001
iter:   2 22:01:58  -166.817688  -1.30  -1.20
iter:   3 22:03:11  -159.535162  -1.54  -1.27
iter:   4 22:04:56  -178.868055  -0.67  -1.32
iter:   5 22:06:12  -145.875954  -1.17  -1.40
iter:   6 22:08:13  -140.633320  -2.01  -1.76
iter:   7 22:09:33  -140.135451  -2.08  -1.83
iter:   8 22:10:36  -139.960239  -2.24  -1.92
iter:   9 22:11:42  -138.799528  -2.57  -1.96
iter:  10 22:12:49  -138.492723  -3.18  -2.12
iter:  11 22:13:58  -138.283914  -2.99  -2.16
iter:  12 22:15:02  -138.113222  -3.09  -2.31
iter:  13 22:16:08  -138.069760c -3.12  -2.43
iter:  14 22:17:12  -139.078992  -3.17  -2.56
iter:  15 22:18:20  -137.987303  -3.31  -2.22
iter:  16 22:19:35  -137.958387  -3.81  -2.74
iter:  17 22:20:53  -137.960600c -3.92  -2.92
iter:  18 22:22:11  -137.948816c -4.59  -2.99
iter:  19 22:23:39  -137.947643c -4.89  -3.12
iter:  20 22:24:58  -137.973232c -4.45  -3.19
iter:  21 22:26:22  -137.948337c -4.86  -2.96
iter:  22 22:27:49  -137.945540c -5.07  -3.24
iter:  23 22:29:19  -137.945222c -5.28  -3.47
iter:  24 22:31:15  -137.945368c -5.32  -3.59
iter:  25 22:32:40  -137.944790c -6.06  -3.66
iter:  26 22:34:00  -137.944743c -6.38  -3.79
iter:  27 22:35:22  -137.944588c -5.90  -3.84
iter:  28 22:36:48  -137.944686c -6.61  -3.93
iter:  29 22:38:16  -137.944500c -6.66  -3.95
iter:  30 22:39:44  -137.944485c -6.57  -4.16c
iter:  31 22:41:13  -137.944491c -6.82  -4.46c
iter:  32 22:42:33  -137.944494c -7.62c -4.62c

Converged after 32 iterations.

Dipole moment: (-158.472976, -1.391889, -0.039056) |e|*Ang

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

Kinetic:       -232.174018
Potential:      +28.602212
External:        +0.000000
XC:             +70.397479
Entropy (-ST):   -2.680513
Local:           -3.429910
--------------------------
Free energy:   -139.284751
Extrapolated:  -137.944494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41388    1.48069
  0   358     -0.39770    1.41615
  0   359     -0.38021    1.34128
  0   360     -0.34345    1.17006

  1   357     -0.36600    1.27709
  1   358     -0.33829    1.14494
  1   359     -0.31795    1.04422
  1   360     -0.30674    0.98822


Fermi level: -0.30910

No gap

Forces in eV/Ang:
  0 Pd    0.06576   -0.20473    0.30753
  1 Au    0.05325   -0.00117   -0.03192
  2 Au    0.01591    0.10310   -0.41253
  3 Pd   -0.10368   -0.08604    0.04847
  4 Pd    0.09510    0.22434   -0.15700
  5 Au    0.06356   -0.07308   -0.75497
  6 Pd    0.02764    0.16540   -0.06313
  7 Pd   -0.00191   -0.12298   -0.01386
  8 Pd   -0.21748    0.07218    0.09972
  9 Pd   -0.08880    0.03959   -0.14600
 10 Pd    0.12445    0.14988    0.08928
 11 Au    0.07239    0.04449    0.26130
 12 Au    0.08095    0.11628   -0.28747
 13 Pd   -0.01030   -0.26483   -0.19005
 14 Pd   -0.08317    0.01618    0.12180
 15 Au   -0.04061    0.05510    0.00602
 16 Pd    0.05759   -0.01874    0.09211
 17 Pd    0.05734    0.19228    0.17656
 18 Au   -0.00191   -0.10249    0.79029
 19 Pd    0.16225    0.13622    0.35786
 20 Pd   -0.06354    0.14288   -0.10560
 21 Pd   -0.09212    0.06477   -0.05398
 22 Au    0.05491    0.11409    0.07040
 23 Pd   -0.05513    0.17184   -0.28882
 24 Pd   -0.00818    0.04503    0.37642
 25 Pd    0.04023    0.02570    0.43432
 26 Pd    0.02763   -0.13302    0.17240
 27 Pd    0.06538    0.15739    0.13551
 28 Pd   -0.13660   -0.10881   -0.51631
 29 Pd   -0.09783    0.00450   -0.33593
 30 Pd    0.11523   -0.16169   -0.13501
 31 Pd   -0.08464    0.05922   -0.07567
 32 Pd   -0.12561   -0.04634   -0.01500
 33 Pd    0.17912    0.13690    0.06962
 34 Au   -0.14948   -0.19048    0.03476
 35 Pd   -0.14172    0.02841    0.01233
 36 Pd    0.17126   -0.02904   -0.02816
 37 Pd    0.00313    0.02421   -0.08163
 38 Pd    0.05049    0.14398   -0.02445
 39 Pd   -0.03243   -0.12910    0.00091
 40 Pd   -0.07601   -0.19137    0.08284
 41 Pd    0.06818   -0.05473    0.05531
 42 Pd    0.05338   -0.08755    0.24677
 43 Pd    0.10680   -0.22465    0.17218
 44 Pd    0.09321    0.03706   -0.03634
 45 Pd   -0.08772   -0.12021   -0.11936
 46 Pd   -0.10259   -0.00440   -0.41700
 47 Au   -0.09976   -0.11818    0.04888

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287462   -0.020473   10.030753    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.081397    2.198528    9.996808    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.589697    4.041159   10.778134    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782553    1.823601   10.824234    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290396    3.686842   11.623073    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.492056    1.458455   11.563276    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.976429    3.314507   12.451847    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178288    1.087024   12.456774    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.668766    2.938744   13.287519    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886447    0.736840   13.262947    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395738    2.580074   14.105861    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595345    0.370890   14.123063    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.084167    2.210273   14.887572    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279856   -0.026483   14.897314    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784604    1.833822   15.747886    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.584046    4.036359   15.736309    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491459    1.463890   16.564304    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286620    3.683636   16.572749    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178288    1.089074   17.453508    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989890    3.311590   17.410266    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888973    0.747170   18.183306    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681302    2.938004   18.188468    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.593598    0.377850   19.020292    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377779    2.582269   18.984371    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870440    4.401793   10.037642    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670467    6.598505   10.043432    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181242    8.414838   10.836627    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389831    6.245233   10.832938    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857598    8.050817   11.587142    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066289    5.863504   11.605181    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.575560    7.679089   12.444659    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760388    5.502534   12.450593    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.268325    7.324183   13.276047    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503612    5.143862   13.284508    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.958717    6.943328   14.100409    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.164307    4.766572   14.098166    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.683571    6.593031   14.913504    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871572    4.399711   14.908157    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388342    6.243892   15.733261    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175236    8.415229   15.735797    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.068471    5.843916   16.563377    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878076    8.056225   16.560624    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.774190    5.487858   17.399157    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574717    7.672793   17.391697    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.495021    5.133878   18.190232    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272114    7.316795   18.181931    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.168220    4.763291   18.971553    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.963689    6.950558   19.018141    ( 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 22:44:47  -142.305823  -1.60
iter:   2 22:46:21  -141.679360  -1.87  -1.97
iter:   3 22:47:38  -143.588726  -2.15  -2.04
iter:   4 22:48:56  -138.426234  -2.75  -1.91
iter:   5 22:50:17  -138.301282  -3.23  -2.58
iter:   6 22:51:39  -138.260550c -3.67  -2.66
iter:   7 22:52:54  -138.239596c -3.94  -2.76
iter:   8 22:54:04  -138.224681c -3.81  -2.85
iter:   9 22:55:20  -138.215426c -4.28  -2.99
iter:  10 22:56:41  -138.214250c -4.84  -3.14
iter:  11 22:57:49  -138.212160c -4.70  -3.20
iter:  12 22:58:58  -138.214229c -4.89  -3.32
iter:  13 23:00:10  -138.211713c -5.12  -3.34
iter:  14 23:01:13  -138.211292c -5.43  -3.51
iter:  15 23:02:04  -138.210792c -5.44  -3.69
iter:  16 23:03:22  -138.211045c -5.75  -3.82
iter:  17 23:04:28  -138.210604c -5.92  -3.81
iter:  18 23:05:29  -138.210515c -6.19  -3.93
iter:  19 23:06:44  -138.210421c -6.44  -4.06c
iter:  20 23:08:02  -138.210376c -6.76  -4.06c
iter:  21 23:09:17  -138.210319c -6.84  -4.26c
iter:  22 23:10:23  -138.210324c -7.05  -4.39c
iter:  23 23:11:29  -138.210306c -7.36  -4.44c
iter:  24 23:12:36  -138.210318c -7.38  -4.43c
iter:  25 23:13:45  -138.210332c -7.26  -4.57c
iter:  26 23:15:06  -138.210363c -7.64c -4.68c

Converged after 26 iterations.

Dipole moment: (-154.985138, 0.417899, -0.035994) |e|*Ang

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

Kinetic:       -239.579991
Potential:      +35.045145
External:        +0.000000
XC:             +71.079589
Entropy (-ST):   -2.670358
Local:           -3.419926
--------------------------
Free energy:   -139.545542
Extrapolated:  -138.210363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41976    1.47996
  0   358     -0.40229    1.40997
  0   359     -0.38274    1.32555
  0   360     -0.35013    1.17302

  1   357     -0.36931    1.26424
  1   358     -0.34233    1.13495
  1   359     -0.32303    1.03925
  1   360     -0.31011    0.97468


Fermi level: -0.31517

No gap

Forces in eV/Ang:
  0 Pd    0.13304   -0.15070    0.09885
  1 Au    0.01432   -0.04898    0.01189
  2 Au    0.07281   -0.02074   -0.12794
  3 Pd   -0.01654   -0.02904    0.03350
  4 Pd   -0.00048    0.07656   -0.10534
  5 Au   -0.07399    0.03806   -0.26322
  6 Pd   -0.06323    0.10253   -0.05027
  7 Pd   -0.07309    0.03409   -0.02617
  8 Pd    0.06342   -0.00323   -0.08443
  9 Pd    0.06399   -0.07699   -0.02363
 10 Pd   -0.01910   -0.00253   -0.08405
 11 Au   -0.00243    0.03493   -0.18916
 12 Au   -0.05076   -0.04597    0.17017
 13 Pd    0.06753    0.02352    0.05580
 14 Pd   -0.08079   -0.00969    0.04505
 15 Au    0.01537    0.01357   -0.00033
 16 Pd    0.12897   -0.03337    0.03034
 17 Pd    0.09099   -0.06515   -0.05505
 18 Au    0.03426    0.00407    0.26005
 19 Pd    0.04229    0.00774    0.15602
 20 Pd    0.02138    0.00855   -0.03511
 21 Pd   -0.02555    0.03577    0.00259
 22 Au   -0.01896    0.04340    0.01822
 23 Pd   -0.10354    0.16140   -0.11243
 24 Pd   -0.01855    0.02476    0.19594
 25 Pd    0.02687    0.03200    0.20527
 26 Pd    0.01568   -0.05403    0.05295
 27 Pd    0.06351    0.01917    0.02805
 28 Pd   -0.05753   -0.00829   -0.17328
 29 Pd   -0.06567    0.03535   -0.18841
 30 Pd   -0.12433    0.02188    0.04277
 31 Pd   -0.00247    0.05509    0.06551
 32 Pd    0.03512   -0.01716    0.01319
 33 Pd   -0.00064   -0.04966   -0.04284
 34 Au   -0.00737    0.01947   -0.08063
 35 Pd   -0.05158    0.02863   -0.02290
 36 Pd   -0.00783   -0.02722   -0.01314
 37 Pd   -0.00470    0.05222    0.04206
 38 Pd    0.02746    0.02528   -0.01046
 39 Pd   -0.05721    0.04996    0.00353
 40 Pd    0.07461   -0.06138   -0.02235
 41 Pd    0.03412   -0.10784    0.09088
 42 Pd    0.02681   -0.01300    0.14938
 43 Pd    0.01000   -0.09193    0.10945
 44 Pd   -0.01079    0.02069   -0.01254
 45 Pd   -0.00034   -0.05534   -0.03843
 46 Pd   -0.06406   -0.00740   -0.14962
 47 Au   -0.05868    0.00916   -0.00439

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306814   -0.045489   10.051275    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.084576    2.191950    9.997640    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.599812    4.040834   10.751226    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777879    1.817674   10.829865    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.292591    3.702408   11.605258    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483671    1.461810   11.510144    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968631    3.332147   12.443625    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168468    1.088662   12.452946    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672081    2.940027   13.278596    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892895    0.727485   13.256319    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396140    2.583295   14.096743    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.596740    0.376618   14.103974    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.079302    2.206888   14.903500    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288642   -0.029629   14.900262    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771825    1.832911   15.756804    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.585137    4.039482   15.736408    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510074    1.458983   16.570549    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300149    3.679492   16.569581    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.182824    1.087183   17.507055    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999400    3.315860   17.439629    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890323    0.751707   18.176102    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675698    2.944327   18.187532    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.592366    0.386363   19.024401    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362625    2.607935   18.962476    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867766    4.406174   10.072785    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675015    6.603394   10.081197    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183994    8.404453   10.847802    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.399877    6.251535   10.839907    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.846661    8.047124   11.551707    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055183    5.868337   11.572006    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.561672    7.678174   12.447171    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.758047    5.511308   12.457556    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.270038    7.320788   13.277454    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.507780    5.140473   13.280433    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.954182    6.941408   14.090453    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.154043    4.771075   14.095397    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.686592    6.588702   14.911078    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871018    4.407269   14.911842    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393214    6.250692   15.731281    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166816    8.418843   15.736290    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076642    5.831162   16.562355    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884258    8.040505   16.574091    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779043    5.484040   17.424994    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578591    7.655164   17.410424    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.495792    5.137525   18.187692    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269984    7.306540   18.173956    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.157216    4.762197   18.941640    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.953473    6.948975   19.018715    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:17:04  -140.191970  -1.92
iter:   2 23:18:27  -140.414552  -2.13  -2.13
iter:   3 23:19:44  -141.248574  -2.44  -2.16
iter:   4 23:21:26  -138.365738  -3.04  -2.03
iter:   5 23:23:13  -138.323834  -3.71  -2.81
iter:   6 23:25:03  -138.310274c -4.11  -2.90
iter:   7 23:26:27  -138.303658c -4.39  -3.01
iter:   8 23:27:51  -138.300974c -4.35  -3.13
iter:   9 23:29:20  -138.301435c -4.75  -3.28
iter:  10 23:30:53  -138.302905c -5.15  -3.34
iter:  11 23:32:23  -138.299093c -5.05  -3.31
iter:  12 23:33:44  -138.299237c -5.23  -3.57
iter:  13 23:35:07  -138.299221c -5.61  -3.71
iter:  14 23:36:37  -138.298991c -5.86  -3.78
iter:  15 23:37:55  -138.298726c -6.07  -3.93
iter:  16 23:39:16  -138.298854c -5.92  -3.95
iter:  17 23:40:50  -138.298526c -6.44  -3.93
iter:  18 23:42:25  -138.298496c -6.75  -4.16c
iter:  19 23:44:15  -138.298480c -7.07  -4.31c
iter:  20 23:45:30  -138.298519c -7.09  -4.35c
iter:  21 23:46:36  -138.298491c -7.27  -4.45c
iter:  22 23:47:47  -138.298545c -7.36  -4.51c
iter:  23 23:49:16  -138.298524c -7.65c -4.51c

Converged after 23 iterations.

Dipole moment: (-154.763261, 1.148917, -0.035158) |e|*Ang

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

Kinetic:       -240.755816
Potential:      +35.897120
External:        +0.000000
XC:             +71.309548
Entropy (-ST):   -2.660033
Local:           -3.419360
--------------------------
Free energy:   -139.628540
Extrapolated:  -138.298524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42734    1.47987
  0   358     -0.40907    1.40651
  0   359     -0.38831    1.31640
  0   360     -0.35857    1.17706

  1   357     -0.37632    1.26147
  1   358     -0.34898    1.13025
  1   359     -0.33209    1.04653
  1   360     -0.31287    0.95048


Fermi level: -0.32278

No gap

Forces in eV/Ang:
  0 Pd    0.10278   -0.07690   -0.00602
  1 Au    0.00041   -0.05772    0.01494
  2 Au    0.02887    0.00070   -0.04777
  3 Pd   -0.02421    0.01949   -0.00818
  4 Pd   -0.02268   -0.01580   -0.07313
  5 Au   -0.00686    0.00865   -0.11849
  6 Pd   -0.07899   -0.02637    0.13175
  7 Pd   -0.03647    0.07635    0.04649
  8 Pd    0.03262    0.01216   -0.05989
  9 Pd   -0.01498    0.03000    0.04889
 10 Pd   -0.03057   -0.05108   -0.09749
 11 Au   -0.00750    0.01035   -0.06042
 12 Au   -0.00534   -0.00738    0.06522
 13 Pd   -0.02172    0.06365    0.08554
 14 Pd    0.05790   -0.01850   -0.04580
 15 Au    0.02509   -0.05015   -0.00140
 16 Pd    0.02436   -0.07063   -0.08454
 17 Pd    0.01984   -0.07999   -0.14472
 18 Au    0.00854   -0.00411    0.12092
 19 Pd    0.00727   -0.02503    0.06984
 20 Pd    0.04547   -0.04800    0.03033
 21 Pd    0.01328    0.00090    0.01234
 22 Au   -0.02385    0.02743   -0.00128
 23 Pd   -0.10160    0.10737    0.01529
 24 Pd    0.02201    0.01035    0.03647
 25 Pd    0.03315   -0.00977    0.02149
 26 Pd    0.00363    0.02279   -0.01732
 27 Pd   -0.00260   -0.05122    0.00058
 28 Pd   -0.02787    0.01455   -0.05343
 29 Pd   -0.00296    0.03505   -0.05831
 30 Pd   -0.05419    0.09236    0.13652
 31 Pd    0.01410   -0.00988    0.10117
 32 Pd   -0.00339    0.02219    0.01356
 33 Pd   -0.05776   -0.03777   -0.05888
 34 Au    0.02604    0.06593   -0.04010
 35 Pd    0.03064   -0.01864   -0.03964
 36 Pd   -0.03832    0.03978    0.04571
 37 Pd   -0.01161   -0.02970    0.04890
 38 Pd    0.00311   -0.05191   -0.00962
 39 Pd    0.02521    0.01913    0.01972
 40 Pd    0.08309    0.03316   -0.08785
 41 Pd    0.04271   -0.02173   -0.05530
 42 Pd    0.01704    0.00019    0.08059
 43 Pd   -0.01620    0.00800    0.04774
 44 Pd   -0.03934    0.00857   -0.02219
 45 Pd    0.03408   -0.00200   -0.00309
 46 Pd   -0.02855    0.00275    0.01841
 47 Au   -0.04289    0.03083    0.01627

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328365   -0.067072   10.061134    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.086355    2.181742    9.999600    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.607437    4.042046   10.730531    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.771714    1.817303   10.831244    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291354    3.708234   11.587228    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.480613    1.463279   11.466666    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955421    3.336527   12.458185    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160064    1.098264   12.457866    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675117    2.942998   13.268488    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891986    0.728880   13.259040    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393552    2.579154   14.081269    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.597048    0.380533   14.092231    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.077864    2.206097   14.914508    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288540   -0.025099   14.910779    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774425    1.830246   15.755006    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588480    4.034306   15.736320    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520485    1.447362   16.562152    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308194    3.669354   16.550684    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.185531    1.084752   17.551430    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005587    3.315499   17.463550    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896285    0.748356   18.176552    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674509    2.947386   18.188267    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.589316    0.394409   19.026469    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.342801    2.633541   18.953646    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869780    4.409633   10.094315    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681613    6.604031   10.102253    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185765    8.402451   10.851297    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.403737    6.248518   10.843986    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837455    8.046567   11.526079    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049808    5.874869   11.548627    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550831    7.688645   12.465208    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.758179    5.513657   12.472960    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.268664    7.322127   13.279624    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503392    5.135745   13.271764    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.954434    6.947555   14.081941    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153058    4.770391   14.089141    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684392    6.592347   14.916202    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869269    4.406059   14.918862    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.395911    6.247592   15.728989    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167016    8.421178   15.739183    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089969    5.829081   16.550903    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893063    8.031481   16.571753    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783685    5.481716   17.447865    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578959    7.647555   17.425454    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491752    5.140394   18.183336    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272900    7.301322   18.169380    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.148300    4.762149   18.928969    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.942887    6.951270   19.021731    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:51:28  -138.869070  -2.26
iter:   2 23:52:59  -144.472696  -2.31  -2.40
iter:   3 23:54:19  -138.586954  -2.70  -1.91
iter:   4 23:55:29  -138.359013  -3.40  -2.61
iter:   5 23:56:38  -138.351168c -4.00  -3.05
iter:   6 23:57:45  -138.344929c -4.51  -3.11
iter:   7 23:58:43  -138.343135c -4.71  -3.25
iter:   8 23:59:48  -138.341749c -4.75  -3.37
iter:   9 00:00:48  -138.342152c -5.23  -3.55
iter:  10 00:01:55  -138.341543c -5.47  -3.55
iter:  11 00:03:04  -138.340940c -5.43  -3.63
iter:  12 00:04:10  -138.340738c -5.69  -3.86
iter:  13 00:05:38  -138.340788c -6.14  -3.89
iter:  14 00:07:32  -138.340654c -6.41  -4.04c
iter:  15 00:08:54  -138.340668c -6.29  -4.08c
iter:  16 00:10:13  -138.340789c -6.54  -4.20c
iter:  17 00:11:39  -138.340648c -6.73  -4.09c
iter:  18 00:13:11  -138.340608c -7.20  -4.41c
iter:  19 00:14:41  -138.340663c -7.25  -4.45c
iter:  20 00:16:05  -138.340632c -7.32  -4.50c
iter:  21 00:17:35  -138.340658c -7.51c -4.66c

Converged after 21 iterations.

Dipole moment: (-154.867840, 1.761758, -0.033508) |e|*Ang

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

Kinetic:       -242.344272
Potential:      +37.140857
External:        +0.000000
XC:             +71.603104
Entropy (-ST):   -2.650875
Local:           -3.414910
--------------------------
Free energy:   -139.666095
Extrapolated:  -138.340658

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43480    1.47994
  0   358     -0.41525    1.40129
  0   359     -0.39430    1.30991
  0   360     -0.36653    1.17962

  1   357     -0.38254    1.25584
  1   358     -0.35575    1.12700
  1   359     -0.34205    1.05909
  1   360     -0.31601    0.92908


Fermi level: -0.33022

No gap

Forces in eV/Ang:
  0 Pd    0.03669   -0.01850   -0.02374
  1 Au    0.00133   -0.01671    0.03059
  2 Au   -0.01654   -0.01294   -0.00905
  3 Pd   -0.01710    0.05199   -0.00984
  4 Pd   -0.00729   -0.05562   -0.04156
  5 Au    0.02042   -0.02758   -0.03702
  6 Pd   -0.03204   -0.04527    0.07145
  7 Pd   -0.01407    0.03700    0.03433
  8 Pd    0.00744    0.00188   -0.04513
  9 Pd   -0.03475    0.05606    0.04027
 10 Pd   -0.02924   -0.02924   -0.09046
 11 Au   -0.03526    0.02617   -0.05366
 12 Au    0.01066   -0.03712    0.07308
 13 Pd   -0.00039    0.04164    0.09290
 14 Pd    0.07402   -0.01045   -0.03800
 15 Au    0.00340   -0.03560   -0.02815
 16 Pd   -0.00708   -0.03654   -0.03655
 17 Pd   -0.01370   -0.04699   -0.06085
 18 Au   -0.02335    0.02178    0.03119
 19 Pd   -0.01677   -0.04128   -0.00158
 20 Pd    0.04215   -0.04302    0.02670
 21 Pd    0.01144   -0.03188   -0.00337
 22 Au   -0.00970    0.00955   -0.03058
 23 Pd   -0.05262    0.02702    0.01526
 24 Pd    0.02270   -0.02108   -0.00428
 25 Pd    0.03384   -0.01422   -0.03101
 26 Pd   -0.00858    0.05007   -0.02173
 27 Pd   -0.03502   -0.04861    0.00319
 28 Pd    0.01349    0.02809    0.03100
 29 Pd    0.03735   -0.00030    0.03936
 30 Pd    0.01618    0.07491    0.06510
 31 Pd    0.00235   -0.02994    0.04893
 32 Pd   -0.02820    0.03462    0.01512
 33 Pd   -0.04705   -0.00702   -0.01866
 34 Au    0.01109    0.04115   -0.04474
 35 Pd    0.02274    0.00169   -0.06364
 36 Pd   -0.01339   -0.00073    0.08188
 37 Pd    0.02623   -0.03091    0.05773
 38 Pd   -0.01094   -0.04991   -0.01944
 39 Pd    0.02770    0.00920    0.02383
 40 Pd    0.03376    0.03422   -0.03486
 41 Pd    0.01880    0.02210   -0.04008
 42 Pd   -0.00906    0.00987    0.01403
 43 Pd   -0.00509    0.05588    0.01412
 44 Pd   -0.01580    0.01456   -0.03174
 45 Pd    0.02670    0.01239   -0.00021
 46 Pd   -0.01168    0.00792    0.02267
 47 Au   -0.00704    0.02376   -0.00486

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.342417   -0.079856   10.064445    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.087697    2.175676   10.004593    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.608484    4.040871   10.718189    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.766465    1.823656   10.831155    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290681    3.704734   11.573196    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.481933    1.459747   11.439050    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946268    3.334196   12.471115    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154410    1.105920   12.463624    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.676507    2.944556   13.258388    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887132    0.736379   13.264117    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389175    2.574871   14.063009    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.592452    0.386409   14.079752    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.078739    2.200470   14.929098    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289628   -0.019388   14.926790    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783865    1.827951   15.750716    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.589831    4.028380   15.732192    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525021    1.438159   16.555836    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310426    3.660045   16.537096    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.183427    1.086602   17.578639    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006786    3.310524   17.475276    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903965    0.742405   18.179133    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674695    2.944662   18.187596    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587158    0.399621   19.023395    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.327488    2.648582   18.949249    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873244    4.408248   10.105898    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689140    6.602897   10.110396    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185473    8.407264   10.851334    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401282    6.242140   10.847097    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.834895    8.049560   11.516689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051917    5.877234   11.542174    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548943    7.701586   12.479290    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757860    5.511348   12.484849    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.263831    7.326899   13.282550    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496683    5.133604   13.266478    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.954841    6.954120   14.071886    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.154095    4.771210   14.077795    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.683021    6.592470   14.929143    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872607    4.402346   14.929357    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.395910    6.241010   15.725140    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169834    8.423075   15.743526    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.099243    5.830951   16.542983    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899309    8.029935   16.567351    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784483    5.481639   17.460630    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579318    7.650337   17.434850    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488884    5.143963   18.177002    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276914    7.299816   18.166508    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.142251    4.763130   18.922971    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.937205    6.954628   19.022106    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:19:48  -138.469139  -2.50
iter:   2 00:21:04  -138.432555  -3.21  -2.72
iter:   3 00:22:33  -138.653627c -3.55  -2.82
iter:   4 00:24:01  -138.367751c -3.92  -2.50
iter:   5 00:25:17  -138.362958c -4.64  -3.18
iter:   6 00:26:40  -138.361906c -4.74  -3.30
iter:   7 00:28:10  -138.360501c -4.88  -3.42
iter:   8 00:29:32  -138.360304c -5.30  -3.58
iter:   9 00:30:47  -138.361313c -5.55  -3.68
iter:  10 00:32:01  -138.361149c -5.42  -3.60
iter:  11 00:33:16  -138.359809c -5.80  -3.60
iter:  12 00:34:32  -138.359920c -6.08  -3.91
iter:  13 00:35:48  -138.359735c -6.43  -4.01c
iter:  14 00:37:02  -138.359698c -6.53  -4.08c
iter:  15 00:38:13  -138.359756c -6.60  -4.21c
iter:  16 00:39:15  -138.359622c -6.74  -4.20c
iter:  17 00:40:16  -138.359613c -7.12  -4.34c
iter:  18 00:41:19  -138.359642c -7.23  -4.45c
iter:  19 00:42:25  -138.359599c -7.37  -4.56c
iter:  20 00:43:42  -138.359619c -7.51c -4.62c

Converged after 20 iterations.

Dipole moment: (-154.562140, 2.254919, -0.032696) |e|*Ang

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

Kinetic:       -242.909652
Potential:      +37.571001
External:        +0.000000
XC:             +71.710368
Entropy (-ST):   -2.646262
Local:           -3.408206
--------------------------
Free energy:   -139.682750
Extrapolated:  -138.359619

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44110    1.48592
  0   358     -0.41990    1.40088
  0   359     -0.39923    1.31074
  0   360     -0.37142    1.18030

  1   357     -0.38606    1.25007
  1   358     -0.35938    1.12148
  1   359     -0.34820    1.06611
  1   360     -0.31850    0.91789


Fermi level: -0.33496

No gap

Forces in eV/Ang:
  0 Pd    0.00012    0.00394   -0.02639
  1 Au   -0.00357    0.01548    0.01248
  2 Au   -0.01790   -0.02390    0.01129
  3 Pd    0.00648    0.03224   -0.00053
  4 Pd   -0.00640   -0.03767   -0.02710
  5 Au    0.00821   -0.02371   -0.00983
  6 Pd    0.00118   -0.02695    0.03607
  7 Pd    0.00426   -0.00218    0.02838
  8 Pd   -0.00619    0.00289   -0.04231
  9 Pd   -0.03970    0.03793    0.01065
 10 Pd   -0.00390   -0.00068   -0.04535
 11 Au   -0.00636    0.00009   -0.02254
 12 Au    0.00207   -0.00600    0.04585
 13 Pd   -0.00602    0.00614    0.06076
 14 Pd    0.04092   -0.00977   -0.00457
 15 Au    0.01091   -0.02668   -0.01522
 16 Pd   -0.01407    0.00856   -0.02120
 17 Pd   -0.02433   -0.00006   -0.01425
 18 Au   -0.00653    0.02000    0.00217
 19 Pd   -0.01827   -0.02923   -0.02018
 20 Pd    0.00253   -0.01275    0.00184
 21 Pd   -0.00998   -0.01486   -0.02379
 22 Au    0.00839   -0.01052   -0.01801
 23 Pd   -0.01200   -0.00553    0.01388
 24 Pd    0.00719   -0.02049   -0.01048
 25 Pd    0.01455   -0.00745   -0.00976
 26 Pd    0.00333    0.01624    0.01560
 27 Pd   -0.00868   -0.02912    0.02297
 28 Pd    0.02630    0.02395    0.04090
 29 Pd    0.01803   -0.00483    0.05323
 30 Pd    0.02445    0.01243    0.02342
 31 Pd    0.01578   -0.00890    0.00748
 32 Pd   -0.02262    0.03089    0.00935
 33 Pd   -0.02201    0.01302   -0.01102
 34 Au   -0.00096    0.00979   -0.00367
 35 Pd    0.00786   -0.00568   -0.02818
 36 Pd   -0.00302    0.01314    0.04313
 37 Pd    0.00332   -0.01563    0.03227
 38 Pd    0.00531   -0.02238   -0.01143
 39 Pd    0.02016   -0.01300    0.02567
 40 Pd   -0.01032    0.00542   -0.01442
 41 Pd   -0.00206    0.02471   -0.03207
 42 Pd   -0.01492    0.00155   -0.00365
 43 Pd    0.01143    0.04314    0.01252
 44 Pd   -0.00300    0.02008   -0.03817
 45 Pd    0.00429    0.01414   -0.01088
 46 Pd   -0.00374    0.00481   -0.00326
 47 Au    0.01701    0.00227   -0.01137

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.348257   -0.084946   10.062757    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.087727    2.175428   10.007819    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.607068    4.037131   10.714355    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.765518    1.829730   10.831342    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.289506    3.699284   11.563734    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.482918    1.455649   11.425698    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942857    3.330545   12.480604    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152662    1.108333   12.469527    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.676324    2.945650   13.248533    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880220    0.743608   13.266962    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387330    2.573461   14.050307    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.590498    0.388310   14.071809    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.078959    2.198082   14.940840    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289235   -0.016778   14.940637    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792021    1.825688   15.749116    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.592117    4.022639   15.728966    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525487    1.436075   16.550605    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308462    3.656780   16.529944    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.182353    1.089740   17.590847    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005177    3.305093   17.478025    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906727    0.738926   18.179853    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672994    2.942281   18.183951    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587576    0.400246   19.020305    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.319870    2.654358   18.948877    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875227    4.405323   10.110000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693792    6.601725   10.113832    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186142    8.410325   10.854288    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400067    6.236209   10.851797    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837057    8.053674   11.517253    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054277    5.877815   11.545498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550705    7.707410   12.487815    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760091    5.509955   12.490369    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.259290    7.332633   13.284865    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491539    5.134481   13.262676    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.954708    6.957646   14.067919    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.155134    4.770619   14.070307    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682109    6.594671   14.938969    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873695    4.399265   14.937366    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.397086    6.236043   15.722281    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173263    8.421927   15.748635    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101352    5.831654   16.537891    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901441    8.031959   16.561729    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783014    5.481538   17.465896    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581232    7.656209   17.440813    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487403    5.148145   18.169382    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278706    7.300802   18.163584    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.139155    4.764036   18.919106    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.937147    6.955931   19.020792    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:45:32  -138.415836  -2.86
iter:   2 00:46:52  -138.386641  -3.56  -2.85
iter:   3 00:48:17  -138.437493c -4.07  -3.15
iter:   4 00:49:24  -138.367466c -4.47  -2.79
iter:   5 00:50:25  -138.366574c -4.98  -3.35
iter:   6 00:51:27  -138.365251c -5.12  -3.42
iter:   7 00:52:32  -138.364929c -5.16  -3.54
iter:   8 00:53:42  -138.364970c -5.59  -3.73
iter:   9 00:54:42  -138.365422c -5.80  -3.83
iter:  10 00:55:46  -138.365654c -5.87  -3.70
iter:  11 00:56:53  -138.364966c -5.97  -3.72
iter:  12 00:57:59  -138.364745c -6.37  -4.04c
iter:  13 00:59:43  -138.364776c -6.69  -4.14c
iter:  14 01:01:07  -138.364723c -6.88  -4.21c
iter:  15 01:02:24  -138.364635c -6.79  -4.30c
iter:  16 01:04:03  -138.364703c -7.03  -4.34c
iter:  17 01:05:27  -138.364655c -7.30  -4.30c
iter:  18 01:07:25  -138.364612c -7.52c -4.61c

Converged after 18 iterations.

Dipole moment: (-154.116449, 2.661332, -0.031989) |e|*Ang

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

Kinetic:       -242.758291
Potential:      +37.438368
External:        +0.000000
XC:             +71.682108
Entropy (-ST):   -2.644679
Local:           -3.404458
--------------------------
Free energy:   -139.686952
Extrapolated:  -138.364612

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44414    1.49122
  0   358     -0.42090    1.39819
  0   359     -0.40188    1.31526
  0   360     -0.37319    1.18091

  1   357     -0.38698    1.24670
  1   358     -0.36038    1.11834
  1   359     -0.35029    1.06834
  1   360     -0.31990    0.91668


Fermi level: -0.33660

No gap

Forces in eV/Ang:
  0 Pd   -0.00633    0.00295   -0.00473
  1 Au   -0.00118    0.01434    0.00304
  2 Au   -0.00294   -0.00500    0.00524
  3 Pd    0.00413   -0.00841   -0.00645
  4 Pd   -0.00340   -0.01255   -0.00601
  5 Au    0.01287   -0.02274    0.00460
  6 Pd    0.01175    0.00570    0.00350
  7 Pd    0.00062   -0.02072    0.00999
  8 Pd   -0.00353   -0.00110   -0.00034
  9 Pd   -0.01202    0.00720    0.00971
 10 Pd    0.00934    0.01005   -0.01221
 11 Au    0.00693    0.00276   -0.00845
 12 Au   -0.00739    0.00092    0.01461
 13 Pd    0.00093   -0.00706    0.01711
 14 Pd   -0.00158   -0.00647   -0.01130
 15 Au   -0.00433    0.01071   -0.02914
 16 Pd   -0.00486    0.02726   -0.00194
 17 Pd   -0.01998    0.02290    0.01531
 18 Au   -0.00418    0.01734   -0.00701
 19 Pd   -0.01787   -0.00102   -0.02204
 20 Pd   -0.01052    0.00088   -0.00021
 21 Pd   -0.01017   -0.00075   -0.01808
 22 Au    0.01123   -0.01171   -0.00642
 23 Pd    0.00485   -0.00876   -0.00079
 24 Pd   -0.00907    0.00013   -0.00269
 25 Pd    0.00196   -0.00541    0.01140
 26 Pd    0.00865   -0.00693    0.02423
 27 Pd    0.00753   -0.00048    0.02077
 28 Pd    0.01729    0.00532    0.03417
 29 Pd    0.00922   -0.00621    0.04718
 30 Pd    0.02259   -0.01921   -0.01208
 31 Pd    0.00226    0.01095   -0.01022
 32 Pd   -0.00447    0.00748    0.01793
 33 Pd    0.00426    0.01274    0.00840
 34 Au   -0.00776   -0.01186    0.00800
 35 Pd   -0.01055   -0.00286   -0.00453
 36 Pd    0.00809   -0.00637    0.01045
 37 Pd    0.00359    0.00398   -0.00033
 38 Pd    0.00520    0.00147   -0.01820
 39 Pd    0.00160   -0.01217    0.00178
 40 Pd   -0.02507   -0.01550    0.00318
 41 Pd   -0.00997    0.00983   -0.00837
 42 Pd   -0.00859   -0.00345   -0.02482
 43 Pd    0.00996    0.01896    0.00486
 44 Pd    0.00311    0.00558   -0.02820
 45 Pd    0.00188    0.00651   -0.00464
 46 Pd   -0.00025    0.00404   -0.02002
 47 Au    0.01731   -0.01192   -0.01628

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    40.365    40.364   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    153.326   153.326   1.3% ||
Hamiltonian:                                23.349     0.221   0.0% |
 Atomic:                                     2.827     1.218   0.0% |
  XC Correction:                             1.609     1.609   0.0% |
 Calculate atomic Hamiltonians:             13.771    13.771   0.1% |
 Communicate:                                0.022     0.022   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 6.432     6.432   0.1% |
LCAO initialization:                       134.884     0.470   0.0% |
 LCAO eigensolver:                           8.752     0.004   0.0% |
  Calculate projections:                     0.055     0.055   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           0.579     0.579   0.0% |
  Potential matrix:                          7.989     7.989   0.1% |
  Sum over cells:                            0.067     0.067   0.0% |
 LCAO to grid:                             123.533   123.533   1.1% |
 Set positions (LCAO WFS):                   2.128     0.498   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.160     1.160   0.0% |
  ST tci:                                    0.385     0.385   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                0.947     0.947   0.0% |
Redistribute:                                0.046     0.046   0.0% |
SCF-cycle:                               11046.591   478.297   4.2% |-|
 Davidson:                                9181.523  1702.679  14.9% |-----|
  Apply H:                                 941.672   925.014   8.1% |--|
   HMM T:                                   16.658    16.658   0.1% |
  Subspace diag:                          1654.070     0.037   0.0% |
   calc_h_matrix:                         1242.950   273.971   2.4% ||
    Apply H:                               968.978   950.463   8.3% |--|
     HMM T:                                 18.515    18.515   0.2% |
   diagonalize:                             34.720    34.720   0.3% |
   rotate_psi:                             376.363   376.363   3.3% ||
  calc. matrices:                         3529.911  1616.148  14.1% |-----|
   Apply H:                               1913.763  1880.243  16.4% |------|
    HMM T:                                  33.520    33.520   0.3% |
  diagonalize:                             676.305   676.305   5.9% |-|
  rotate_psi:                              676.886   676.886   5.9% |-|
 Density:                                  870.910     0.007   0.0% |
  Atomic density matrices:                   2.354     2.354   0.0% |
  Mix:                                     334.709   334.709   2.9% ||
  Multipole moments:                         0.131     0.131   0.0% |
  Pseudo density:                          533.709   533.702   4.7% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              486.924     2.142   0.0% |
  Atomic:                                   76.848    40.487   0.4% |
   XC Correction:                           36.361    36.361   0.3% |
  Calculate atomic Hamiltonians:           274.119   274.119   2.4% ||
  Communicate:                               0.337     0.337   0.0% |
  Poisson:                                   1.266     1.266   0.0% |
  XC 3D grid:                              132.212   132.212   1.2% |
 Orthonormalize:                            28.936     0.003   0.0% |
  calc_s_matrix:                             5.227     5.227   0.0% |
  inverse-cholesky:                          0.395     0.395   0.0% |
  projections:                              15.995    15.995   0.1% |
  rotate_psi_s:                              7.316     7.316   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      62.321    62.321   0.5% |
-------------------------------------------------------------------
Total:                                             11461.832 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 01:07:57 2023
