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

User:   lacmarco@node504.cluster
Date:   Wed Mar 22 15:36:56 2023
Arch:   x86_64
Pid:    17214
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: -9864478.573103

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: 224.03 MiB
  Calculator: 685.25 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: 594.95 MiB
      Arrays psit_nG: 272.75 MiB
      Eigensolver: 304.02 MiB
      Projections: 2.77 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 47
Number of atomic orbitals: 537
Number of bands in calculation: 429
Number of valence electrons: 707
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 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 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 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 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 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 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 15:40:57  -175.019545
iter:   2 15:42:23  -163.252946  -1.31  -1.20
iter:   3 15:43:47  -161.166616  -1.52  -1.27
iter:   4 15:45:11  -192.911328  -0.83  -1.29
iter:   5 15:46:36  -154.770067  -0.72  -1.26
iter:   6 15:48:01  -141.559350  -1.72  -1.70
iter:   7 15:49:27  -136.873618  -1.87  -1.79
iter:   8 15:50:51  -136.475610  -2.44  -1.84
iter:   9 15:52:17  -136.814431  -2.16  -1.92
iter:  10 15:53:44  -135.338885  -2.63  -1.99
iter:  11 15:55:12  -135.028579  -2.91  -2.12
iter:  12 15:56:39  -134.868283  -3.07  -2.22
iter:  13 15:58:06  -134.741400c -2.74  -2.30
iter:  14 15:59:35  -134.721952c -3.46  -2.37
iter:  15 16:01:03  -134.816536c -3.74  -2.47
iter:  16 16:02:31  -134.626879c -3.27  -2.43
iter:  17 16:03:59  -134.609110c -3.63  -2.72
iter:  18 16:05:27  -134.607930c -4.41  -3.02
iter:  19 16:06:53  -134.604753c -4.66  -3.13
iter:  20 16:08:19  -134.604682c -4.86  -3.32
iter:  21 16:09:45  -134.607191c -5.29  -3.44
iter:  22 16:11:10  -134.605028c -5.62  -3.36
iter:  23 16:12:36  -134.604566c -5.76  -3.43
iter:  24 16:14:03  -134.604305c -5.59  -3.56
iter:  25 16:15:30  -134.604358c -6.03  -3.67
iter:  26 16:16:56  -134.604210c -6.24  -3.72
iter:  27 16:18:22  -134.604803c -6.20  -3.78
iter:  28 16:19:48  -134.604325c -6.23  -3.72
iter:  29 16:21:13  -134.604092c -6.18  -3.74
iter:  30 16:22:40  -134.603990c -6.61  -3.93
iter:  31 16:24:05  -134.604016c -6.93  -4.01c
iter:  32 16:25:30  -134.603979c -6.81  -4.05c
iter:  33 16:26:57  -134.604354c -6.79  -4.12c
iter:  34 16:28:21  -134.604017c -6.77  -4.02c
iter:  35 16:29:46  -134.604038c -7.24  -4.13c
iter:  36 16:31:12  -134.604029c -7.60c -4.29c

Converged after 36 iterations.

Dipole moment: (-157.116016, 0.160626, -0.014914) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -226.514249
Potential:      +24.704787
External:        +0.000000
XC:             +72.142705
Entropy (-ST):   -2.672246
Local:           -3.601149
--------------------------
Free energy:   -135.940152
Extrapolated:  -134.604029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.48097    1.53404
  0   352     -0.45955    1.45318
  0   353     -0.44832    1.40744
  0   354     -0.41969    1.28157

  1   351     -0.41050    1.23872
  1   352     -0.40260    1.20112
  1   353     -0.38851    1.13271
  1   354     -0.37079    1.04487


Fermi level: -0.36181

No gap

Forces in eV/Ang:
  0 Pd    0.10661   -0.02482    0.34390
  1 Pd    0.11735   -0.03028    0.46330
  2 Au   -0.02568    0.06269   -0.66955
  3 Pd   -0.27992   -0.11449   -0.10494
  4 Pd    0.30488   -0.00754   -0.19143
  5 Au    0.18263   -0.28248   -0.73327
  6 Pd   -0.27233    0.03454   -0.13689
  7 Pd    0.16097    0.11132   -0.14302
  8 Au   -0.13527    0.07088    0.17871
  9 Pd   -0.18252   -0.09445   -0.18898
 10 Pd    0.20597    0.16828    0.19080
 11 Pd    0.04589   -0.18398    0.16441
 12 Pd   -0.07619    0.19096   -0.11180
 13 Au   -0.01463    0.01499   -0.06402
 14 Au   -0.11214   -0.03915    0.19750
 15 Pd    0.14433    0.25734    0.15366
 16 Pd    0.15527    0.04812    0.26103
 17 Pd    0.09247    0.05154    0.25127
 18 Pd   -0.03204    0.25318    0.29850
 19 Pd   -0.05322   -0.01175    0.08771
 20 Pd   -0.04363    0.15599   -0.00563
 21 Pd    0.09382    0.06635   -0.02712
 22 Pd    0.07748    0.13290   -0.36896
 23 Pd   -0.25275   -0.11115   -0.62754
 24 Pd   -0.07034   -0.03529    0.39578
 25 Pd   -0.10108    0.02826    0.34168
 26 Pd    0.02523    0.12176    0.08969
 27 Au    0.21195    0.07266   -0.40414
 28 Pd   -0.10736   -0.04837   -0.39569
 29 Pd    0.04866   -0.06946   -0.31961
 30 Pd   -0.15500   -0.00070   -0.06321
 31 Pd   -0.16493    0.22519   -0.06058
 32 Pd    0.06071   -0.02389    0.03702
 33 Pd    0.15765    0.10331    0.37138
 34 Au    0.02822    0.00087   -0.01652
 35 Pd   -0.10724   -0.15788    0.13638
 36 Pd    0.04505   -0.13911   -0.04620
 37 Pd   -0.13581    0.08451    0.04525
 38 Pd   -0.02776   -0.24201   -0.02403
 39 Pd   -0.04198    0.06426   -0.03573
 40 Pd   -0.02941   -0.33991    0.15730
 41 Pd    0.22164   -0.08009    0.13465
 42 Pd    0.09880   -0.09770    0.19878
 43 Pd   -0.08063   -0.06948    0.30153
 44 Pd   -0.02360   -0.10576   -0.26052
 45 Au   -0.21787   -0.10072    0.24470
 46 Au    0.16267    0.08606   -0.12587

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291547   -0.002482   10.034390    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087807    2.195617   10.046330    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.585539    4.037118   10.752432    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.764929    1.820755   10.808893    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.311374    3.663655   11.619630    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.503963    1.437515   11.565447    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946432    3.301421   12.444471    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.194576    1.110454   12.443858    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.676986    2.938615   13.295418    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.877076    0.723436   13.258649    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403890    2.581914   14.116013    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592696    0.348043   14.113374    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068453    2.217741   14.905140    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279423    0.001499   14.909918    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.781706    1.828289   15.755456    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602540    4.056583   15.751072    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501227    1.470576   16.581196    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290133    3.669562   16.580220    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175275    1.124641   17.404330    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968343    3.296793   17.383250    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890965    0.748481   18.193304    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699895    2.938162   18.191154    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595855    0.379731   18.976357    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358018    2.553971   18.950499    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864224    4.393761   10.039578    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656336    6.598761   10.034168    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181002    8.440315   10.828356    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.404488    6.236761   10.778973    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860522    8.056862   11.599204    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080938    5.856107   11.606812    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548538    7.695187   12.451839    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752358    5.519132   12.452102    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286957    7.326427   13.281248    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501465    5.140502   13.314685    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.976487    6.962462   14.095281    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167755    4.747943   14.110571    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670950    6.582024   14.911700    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857677    4.405741   14.920844    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380516    6.205293   15.733304    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174281    8.434565   15.732134    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.073131    5.829063   16.570823    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893422    8.053690   16.568558    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778732    5.486843   17.394357    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.555974    7.688309   17.404633    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483339    5.119596   18.167814    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.259099    7.318745   18.218336    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.989932    6.970981   19.000666    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:33:17  -142.541986  -1.45
iter:   2 16:34:42  -174.198513  -1.20  -1.82
iter:   3 16:36:10  -139.292618  -1.69  -1.48
iter:   4 16:37:36  -136.063887  -2.29  -2.02
iter:   5 16:39:02  -135.303723  -2.81  -2.30
iter:   6 16:40:29  -135.201957  -3.54  -2.46
iter:   7 16:41:59  -135.059430c -3.01  -2.51
iter:   8 16:43:30  -134.964108c -3.97  -2.60
iter:   9 16:45:02  -134.943418c -3.72  -2.78
iter:  10 16:46:32  -134.935223c -4.04  -2.88
iter:  11 16:48:01  -134.929447c -4.43  -3.02
iter:  12 16:49:31  -134.928092c -4.91  -3.11
iter:  13 16:51:02  -134.939630c -4.90  -3.17
iter:  14 16:52:32  -134.925162c -4.63  -3.08
iter:  15 16:54:04  -134.925200c -5.10  -3.40
iter:  16 16:55:35  -134.925041c -5.41  -3.55
iter:  17 16:57:05  -134.924963c -5.29  -3.67
iter:  18 16:58:35  -134.924968c -5.65  -3.81
iter:  19 17:00:04  -134.925320c -5.95  -3.82
iter:  20 17:01:34  -134.924708c -6.04  -3.63
iter:  21 17:03:07  -134.924540c -6.27  -3.93
iter:  22 17:04:37  -134.924441c -6.50  -4.04c
iter:  23 17:06:07  -134.924432c -6.96  -4.11c
iter:  24 17:07:36  -134.924398c -6.84  -4.17c
iter:  25 17:09:06  -134.924426c -6.55  -4.23c
iter:  26 17:10:37  -134.924769c -6.76  -4.39c
iter:  27 17:12:07  -134.924449c -6.98  -4.09c
iter:  28 17:13:37  -134.924462c -7.52c -4.46c

Converged after 28 iterations.

Dipole moment: (-155.692772, 0.157928, -0.008457) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -232.928093
Potential:      +30.205376
External:        +0.000000
XC:             +72.723196
Entropy (-ST):   -2.660891
Local:           -3.594495
--------------------------
Free energy:   -136.254907
Extrapolated:  -134.924462

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.48590    1.52070
  0   352     -0.46757    1.45077
  0   353     -0.45656    1.40584
  0   354     -0.42662    1.27374

  1   351     -0.42112    1.24810
  1   352     -0.40665    1.17912
  1   353     -0.39477    1.12104
  1   354     -0.37677    1.03164


Fermi level: -0.37044

No gap

Forces in eV/Ang:
  0 Pd    0.15901   -0.08904    0.10694
  1 Pd    0.05365   -0.02464    0.14808
  2 Au    0.09803   -0.06966   -0.12177
  3 Pd    0.01411   -0.00115    0.02807
  4 Pd   -0.10587    0.08641   -0.10846
  5 Au   -0.15153    0.15195   -0.23653
  6 Pd   -0.00166    0.09214    0.12328
  7 Pd   -0.06388    0.00214    0.09879
  8 Au    0.11812   -0.01167   -0.13149
  9 Pd    0.02307    0.00348    0.00291
 10 Pd   -0.07483   -0.01797   -0.07102
 11 Pd   -0.00167    0.07634   -0.03130
 12 Pd    0.00821    0.03165    0.00350
 13 Au    0.02907   -0.01250    0.05530
 14 Au    0.01907   -0.01110   -0.00980
 15 Pd   -0.02479   -0.03558    0.02467
 16 Pd    0.04885   -0.00186   -0.14148
 17 Pd    0.12458    0.03486    0.13767
 18 Pd    0.07569    0.01287    0.12138
 19 Pd    0.00235   -0.00761    0.09852
 20 Pd   -0.08437    0.00515    0.01655
 21 Pd   -0.04388    0.06433   -0.01309
 22 Pd   -0.00035    0.08045   -0.15742
 23 Pd   -0.14244   -0.02299   -0.25478
 24 Pd   -0.05134   -0.02540    0.20945
 25 Pd   -0.03890    0.04025    0.17685
 26 Pd    0.02359   -0.04063    0.01283
 27 Au    0.08809   -0.06938   -0.13073
 28 Pd   -0.11486    0.04380   -0.20744
 29 Pd   -0.05031    0.04165   -0.14505
 30 Pd    0.00316   -0.04367    0.04071
 31 Pd    0.01807   -0.02087    0.03922
 32 Pd   -0.00683   -0.08732   -0.04064
 33 Pd    0.02417   -0.01626   -0.17316
 34 Au   -0.07043    0.00846    0.02035
 35 Pd    0.00863    0.03443    0.01148
 36 Pd    0.00996   -0.05368    0.03245
 37 Pd   -0.03772    0.02259    0.03051
 38 Pd    0.08447    0.07487    0.07720
 39 Pd   -0.04742   -0.04423    0.09464
 40 Pd   -0.02560   -0.05540    0.13319
 41 Pd    0.04724   -0.10697   -0.03562
 42 Pd    0.01268   -0.07435    0.12381
 43 Pd    0.04070   -0.04817    0.12201
 44 Pd   -0.00367   -0.01961   -0.07086
 45 Au   -0.04536   -0.00237    0.05843
 46 Au    0.05290    0.10082   -0.10717

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313221   -0.013854   10.054932    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096903    2.191957   10.074490    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.596897    4.030020   10.722949    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.760509    1.818106   10.810006    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.305181    3.673998   11.602245    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.489538    1.449803   11.520613    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940262    3.313383   12.456462    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.190335    1.113154   12.452738    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.688386    2.938750   13.283345    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875881    0.721789   13.254861    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399304    2.583417   14.111558    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593499    0.353296   14.113171    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067781    2.225774   14.903115    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.282638    0.000308   14.915240    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.781568    1.826082   15.758593    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602688    4.057896   15.757440    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510570    1.471404   16.569711    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307310    3.674932   16.602470    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183776    1.131755   17.425633    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.967462    3.295610   17.397153    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879748    0.752526   18.195193    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696615    2.947439   18.188967    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.597511    0.392427   18.949128    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.335157    2.548739   18.905763    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856438    4.389899   10.073723    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.649390    6.604275   10.063163    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184423    8.438043   10.831882    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.419846    6.229916   10.754218    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.844201    8.061129   11.565306    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075885    5.859649   11.582168    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.545525    7.689861   12.455404    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750941    5.521529   12.455544    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287456    7.315285   13.277118    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.507859    5.140789   13.301766    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.968540    6.963510   14.097394    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166455    4.748669   14.114956    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673149    6.572447   14.914634    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.850114    4.410341   14.925546    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390180    6.209095   15.742165    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167594    8.430595   15.742859    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.069373    5.814877   16.590467    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904025    8.038926   16.567178    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782439    5.475659   17.413770    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.559157    7.680929   17.426078    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482376    5.114893   18.153488    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.248808    7.316249   18.230805    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.999930    6.985128   18.984874    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:15:45  -136.935012  -1.97
iter:   2 17:17:16  -148.146639  -1.79  -2.11
iter:   3 17:18:46  -136.109371  -2.23  -1.74
iter:   4 17:20:17  -135.154648  -2.93  -2.31
iter:   5 17:21:46  -135.062246  -3.51  -2.73
iter:   6 17:23:15  -135.059919c -3.96  -2.87
iter:   7 17:24:47  -135.036009c -4.36  -2.92
iter:   8 17:26:19  -135.031302c -4.59  -3.06
iter:   9 17:27:51  -135.030580c -4.54  -3.19
iter:  10 17:29:21  -135.030345c -5.08  -3.33
iter:  11 17:30:52  -135.029087c -5.46  -3.38
iter:  12 17:32:25  -135.027926c -5.10  -3.47
iter:  13 17:33:55  -135.028407c -5.42  -3.67
iter:  14 17:35:26  -135.028269c -5.89  -3.80
iter:  15 17:36:57  -135.028035c -6.19  -3.71
iter:  16 17:38:27  -135.027960c -5.82  -3.93
iter:  17 17:39:57  -135.027936c -6.25  -3.94
iter:  18 17:41:26  -135.027737c -6.61  -4.11c
iter:  19 17:42:56  -135.027764c -6.92  -4.28c
iter:  20 17:44:24  -135.027689c -6.96  -4.34c
iter:  21 17:45:53  -135.027777c -6.97  -4.29c
iter:  22 17:47:21  -135.027740c -7.18  -4.40c
iter:  23 17:48:52  -135.027768c -7.43c -4.65c

Converged after 23 iterations.

Dipole moment: (-156.097744, 0.625067, -0.007704) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -233.984941
Potential:      +31.002503
External:        +0.000000
XC:             +72.839128
Entropy (-ST):   -2.642812
Local:           -3.563051
--------------------------
Free energy:   -136.349174
Extrapolated:  -135.027768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49238    1.51416
  0   352     -0.47594    1.45119
  0   353     -0.46387    1.40184
  0   354     -0.43256    1.26295

  1   351     -0.42927    1.24758
  1   352     -0.41348    1.17213
  1   353     -0.40161    1.11403
  1   354     -0.38317    1.02231


Fermi level: -0.37871

No gap

Forces in eV/Ang:
  0 Pd    0.09755   -0.04999    0.06923
  1 Pd    0.00969   -0.01760    0.07914
  2 Au    0.01617    0.01809   -0.08667
  3 Pd    0.01677    0.03853    0.01930
  4 Pd   -0.05438    0.01366   -0.04956
  5 Au   -0.02930   -0.00321   -0.11047
  6 Pd    0.01621    0.04225    0.16514
  7 Pd   -0.10938    0.00340    0.10848
  8 Au    0.02532    0.02467   -0.05426
  9 Pd    0.02170    0.02448    0.05801
 10 Pd   -0.02415   -0.00512   -0.05919
 11 Pd    0.00308    0.01415   -0.09919
 12 Pd    0.00042   -0.02120    0.06388
 13 Au    0.01689   -0.02592    0.06459
 14 Au    0.01664   -0.00334   -0.05111
 15 Pd    0.00070   -0.05522   -0.08315
 16 Pd    0.00538   -0.03053   -0.22644
 17 Pd    0.06996    0.01499   -0.01692
 18 Pd    0.04019   -0.04514    0.03588
 19 Pd    0.04079   -0.01457    0.07614
 20 Pd   -0.02396   -0.00616    0.01582
 21 Pd   -0.09301    0.00292   -0.01413
 22 Pd   -0.04042    0.05724   -0.07786
 23 Pd   -0.06491    0.01961   -0.03153
 24 Pd    0.00315   -0.02340    0.09438
 25 Pd    0.01163   -0.00093    0.07229
 26 Pd    0.00215   -0.03868    0.00138
 27 Au   -0.00447   -0.05383   -0.09570
 28 Pd   -0.04039    0.02560   -0.04849
 29 Pd   -0.01243    0.04854   -0.03105
 30 Pd   -0.00681    0.05930    0.05729
 31 Pd    0.00798   -0.02689    0.09633
 32 Pd   -0.02806   -0.02722   -0.03102
 33 Pd   -0.00784   -0.01714   -0.11001
 34 Au   -0.01898    0.01744   -0.02378
 35 Pd   -0.01991    0.03549    0.00363
 36 Pd    0.01983   -0.01246    0.04082
 37 Pd    0.03682   -0.01828    0.03952
 38 Pd    0.02440    0.03102    0.00013
 39 Pd    0.00546   -0.02059    0.05835
 40 Pd    0.01040    0.01865    0.08316
 41 Pd    0.01161   -0.04416   -0.11151
 42 Pd   -0.01293   -0.03790    0.06226
 43 Pd    0.02711   -0.01033    0.03697
 44 Pd    0.00916    0.01228    0.02053
 45 Au    0.02052    0.00765    0.07220
 46 Au    0.00649    0.07770   -0.01881

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.339322   -0.026883   10.079542    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103840    2.187180   10.105523    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.603620    4.031138   10.687046    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.757282    1.821639   10.812016    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.298458    3.680187   11.584402    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.481834    1.449836   11.473815    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936370    3.325523   12.486134    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173201    1.116456   12.471821    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.694966    2.943912   13.272421    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876202    0.723720   13.260007    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396665    2.585716   14.103006    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595013    0.354893   14.099344    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066434    2.228352   14.911082    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.286445   -0.004177   14.926936    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.782540    1.824076   15.754448    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605045    4.053267   15.748660    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517472    1.467462   16.532084    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.326912    3.680276   16.612248    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193211    1.130995   17.444396    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972987    3.292584   17.416406    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870758    0.755468   18.198440    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681522    2.952567   18.185385    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592718    0.408796   18.920099    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.311722    2.548210   18.873521    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.852828    4.384017   10.108580    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.647034    6.606719   10.091562    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186503    8.432660   10.834852    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.428358    6.219515   10.722710    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.829551    8.066265   11.538057    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072600    5.867936   11.562562    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540882    7.697461   12.465227    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749195    5.521477   12.471747    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283977    7.306089   13.270976    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.511474    5.139660   13.284298    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.962737    6.966789   14.094082    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.161064    4.752375   14.119338    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677939    6.564538   14.921770    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.851111    4.410435   14.934548    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.397552    6.212005   15.745308    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165224    8.426637   15.756086    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.069153    5.807210   16.614180    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.913446    8.024683   16.550421    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783275    5.463581   17.434599    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.563626    7.675285   17.445122    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483139    5.113454   18.147275    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.244824    7.314996   18.251225    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.007383    7.004708   18.973683    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:51:01  -135.362193  -2.02
iter:   2 17:52:29  -135.270458  -2.74  -2.52
iter:   3 17:53:55  -135.449681c -3.19  -2.63
iter:   4 17:55:23  -135.134419c -3.54  -2.44
iter:   5 17:56:52  -135.097449c -4.05  -2.83
iter:   6 17:58:20  -135.092278c -4.22  -3.04
iter:   7 17:59:48  -135.090543c -4.43  -3.16
iter:   8 18:01:16  -135.089755c -4.66  -3.29
iter:   9 18:02:45  -135.090050c -5.00  -3.41
iter:  10 18:04:14  -135.100479c -4.87  -3.45
iter:  11 18:05:43  -135.088189c -5.14  -3.19
iter:  12 18:07:12  -135.087840c -5.44  -3.59
iter:  13 18:08:43  -135.087645c -5.84  -3.72
iter:  14 18:10:13  -135.087516c -6.04  -3.82
iter:  15 18:11:43  -135.087558c -6.05  -3.90
iter:  16 18:13:15  -135.088285c -6.02  -3.95
iter:  17 18:14:46  -135.087345c -6.38  -3.81
iter:  18 18:16:15  -135.087401c -6.70  -4.12c
iter:  19 18:17:45  -135.087408c -6.82  -4.22c
iter:  20 18:19:14  -135.087404c -6.93  -4.30c
iter:  21 18:20:42  -135.087442c -7.09  -4.37c
iter:  22 18:22:10  -135.087561c -7.28  -4.44c
iter:  23 18:23:37  -135.087412c -7.34  -4.34c
iter:  24 18:25:03  -135.087521c -7.48c -4.44c

Converged after 24 iterations.

Dipole moment: (-155.500808, 1.505902, -0.004034) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -234.194222
Potential:      +31.078147
External:        +0.000000
XC:             +72.890200
Entropy (-ST):   -2.622268
Local:           -3.550511
--------------------------
Free energy:   -136.398655
Extrapolated:  -135.087521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.50030    1.50078
  0   352     -0.48683    1.44862
  0   353     -0.47487    1.39958
  0   354     -0.44107    1.24884

  1   351     -0.44061    1.24667
  1   352     -0.42097    1.15247
  1   353     -0.41243    1.11052
  1   354     -0.39261    1.01190


Fermi level: -0.39024

No gap

Forces in eV/Ang:
  0 Pd    0.03338   -0.01423   -0.00950
  1 Pd   -0.02064   -0.00450    0.04700
  2 Au   -0.01649    0.00185   -0.02242
  3 Pd    0.02513    0.03998    0.02459
  4 Pd   -0.00934   -0.02800   -0.00499
  5 Au   -0.00414   -0.00829   -0.02146
  6 Pd   -0.02319   -0.01706    0.10689
  7 Pd   -0.03497    0.01236    0.08213
  8 Au    0.01614   -0.00254   -0.06287
  9 Pd   -0.02501    0.02570    0.03318
 10 Pd    0.00832    0.00050   -0.07940
 11 Pd   -0.00205   -0.00221   -0.13385
 12 Pd   -0.00649   -0.04040    0.09645
 13 Au    0.02403   -0.04051    0.03492
 14 Au    0.01227   -0.02257   -0.03196
 15 Pd    0.03289   -0.03021   -0.05381
 16 Pd   -0.02600   -0.00088   -0.10257
 17 Pd   -0.00845   -0.02374   -0.07212
 18 Pd   -0.02681   -0.04495   -0.00533
 19 Pd    0.02661   -0.01334    0.04389
 20 Pd    0.02234   -0.00960    0.00491
 21 Pd   -0.04916   -0.03696   -0.03955
 22 Pd   -0.05122    0.03512   -0.06237
 23 Pd   -0.01733    0.02507    0.03130
 24 Pd    0.02138   -0.01044    0.00938
 25 Pd    0.02870   -0.00855   -0.00667
 26 Pd   -0.00669   -0.00676    0.01865
 27 Au   -0.03368   -0.03714   -0.03443
 28 Pd    0.01813    0.00909    0.04655
 29 Pd   -0.00327    0.01351    0.04700
 30 Pd    0.00271    0.02743    0.04020
 31 Pd    0.02102    0.01152    0.07292
 32 Pd   -0.03697    0.03186   -0.02987
 33 Pd   -0.02853    0.01090   -0.08378
 34 Au   -0.01009   -0.01572   -0.02460
 35 Pd   -0.00209    0.03423   -0.00140
 36 Pd    0.02326    0.00932    0.02718
 37 Pd    0.02033    0.00570    0.08157
 38 Pd   -0.00222   -0.00917   -0.00761
 39 Pd    0.03847   -0.02514    0.02430
 40 Pd    0.03647    0.05620    0.00866
 41 Pd   -0.00823    0.00763   -0.08725
 42 Pd   -0.00817    0.01711    0.00378
 43 Pd    0.00286    0.01126   -0.01255
 44 Pd    0.00388    0.00761    0.02683
 45 Au    0.04093    0.00353    0.05230
 46 Au   -0.00484    0.05356    0.04487

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356112   -0.034896   10.090362    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104946    2.184355   10.128328    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605117    4.030684   10.665373    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.758112    1.827570   10.815981    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.295232    3.679732   11.574593    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.477099    1.449755   11.446085    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929646    3.328847   12.511978    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163006    1.120151   12.490396    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.700770    2.945335   13.258574    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.871691    0.727362   13.264904    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397101    2.587394   14.088864    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595478    0.355259   14.076384    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064671    2.225407   14.926681    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.291588   -0.011557   14.936137    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.784146    1.819636   15.749933    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.611137    4.048772   15.740026    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517978    1.466538   16.505164    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.334829    3.679528   16.609573    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193433    1.126501   17.454100    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978102    3.289497   17.431267    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.869213    0.756269   18.200418    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669749    2.950593   18.178057    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584450    0.421500   18.896165    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.297253    2.550329   18.858147    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853216    4.379948   10.127807    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.648885    6.607291   10.105424    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186848    8.430188   10.839437    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.429528    6.210120   10.702463    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.824574    8.069663   11.529254    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.070445    5.872674   11.558020    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538774    7.702691   12.474342    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750855    5.524481   12.487478    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.277895    7.305970   13.264226    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.510134    5.141391   13.266115    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.958248    6.965630   14.089847    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.158540    4.757959   14.121738    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.683305    6.561322   14.928158    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852454    4.412472   14.950118    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.401007    6.211236   15.746623    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168782    8.421346   15.765273    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.073625    5.809286   16.626496    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.917773    8.018680   16.533103    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783390    5.460173   17.445490    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.565594    7.673683   17.453888    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483658    5.112874   18.145760    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.246922    7.314296   18.268014    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.011293    7.021116   18.973640    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:27:08  -135.201837  -2.32
iter:   2 18:28:37  -135.704192  -3.06  -2.76
iter:   3 18:30:05  -135.209330  -3.37  -2.34
iter:   4 18:31:33  -135.120424  -4.04  -2.72
iter:   5 18:33:00  -135.116127c -4.40  -3.09
iter:   6 18:34:28  -135.112760c -4.60  -3.18
iter:   7 18:35:57  -135.111706c -4.74  -3.31
iter:   8 18:37:25  -135.111790c -4.93  -3.46
iter:   9 18:38:51  -135.111617c -5.14  -3.56
iter:  10 18:40:17  -135.110959c -5.57  -3.65
iter:  11 18:41:45  -135.110242c -5.51  -3.65
iter:  12 18:43:12  -135.110162c -5.90  -3.93
iter:  13 18:44:38  -135.110002c -6.14  -4.03c
iter:  14 18:46:07  -135.110037c -6.25  -4.17c
iter:  15 18:47:37  -135.109939c -6.53  -4.29c
iter:  16 18:49:07  -135.110012c -6.92  -4.31c
iter:  17 18:50:34  -135.109992c -7.09  -4.33c
iter:  18 18:52:02  -135.110042c -7.19  -4.33c
iter:  19 18:53:31  -135.110057c -7.21  -4.44c
iter:  20 18:54:57  -135.110111c -7.39  -4.56c
iter:  21 18:56:23  -135.110063c -7.73c -4.63c

Converged after 21 iterations.

Dipole moment: (-155.004706, 2.402037, -0.002941) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -234.419690
Potential:      +31.264373
External:        +0.000000
XC:             +72.884022
Entropy (-ST):   -2.610791
Local:           -3.533374
--------------------------
Free energy:   -136.415458
Extrapolated:  -135.110063

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.50645    1.49518
  0   352     -0.49323    1.44368
  0   353     -0.48340    1.40334
  0   354     -0.44617    1.23689

  1   351     -0.44781    1.24462
  1   352     -0.42605    1.13999
  1   353     -0.41981    1.10926
  1   354     -0.39972    1.00923


Fermi level: -0.39787

No gap

Forces in eV/Ang:
  0 Pd   -0.02515    0.01910   -0.02938
  1 Pd   -0.01267    0.00236   -0.00011
  2 Au   -0.02301   -0.00090    0.00430
  3 Pd   -0.01099    0.00850    0.00758
  4 Pd    0.01221   -0.02746    0.03135
  5 Au    0.05207   -0.02827    0.01324
  6 Pd   -0.00051   -0.01999    0.02560
  7 Pd    0.00621   -0.00702    0.01081
  8 Au   -0.02191    0.00834    0.00453
  9 Pd   -0.03253    0.01149    0.02095
 10 Pd    0.01912    0.00272   -0.04474
 11 Pd   -0.00371   -0.00342   -0.06566
 12 Pd   -0.00463   -0.02715    0.07247
 13 Au   -0.00034   -0.01431    0.01174
 14 Au    0.01229   -0.00646   -0.05468
 15 Pd    0.02285   -0.00013   -0.03498
 16 Pd   -0.01713    0.00947   -0.00121
 17 Pd   -0.04556   -0.02147   -0.06842
 18 Pd   -0.05680   -0.03064   -0.01784
 19 Pd   -0.02974    0.00091    0.00205
 20 Pd    0.01172   -0.00872   -0.00960
 21 Pd    0.02115   -0.01495   -0.03344
 22 Pd   -0.01569    0.00341   -0.01646
 23 Pd    0.01081    0.01405    0.04659
 24 Pd    0.01012    0.00496   -0.01690
 25 Pd    0.01925   -0.00873   -0.03870
 26 Pd   -0.00280    0.01790    0.01617
 27 Au   -0.01541   -0.01084    0.00717
 28 Pd    0.04155   -0.00944    0.07727
 29 Pd    0.00339   -0.02854    0.07495
 30 Pd    0.02593    0.00669   -0.01896
 31 Pd    0.00640   -0.00549    0.00992
 32 Pd   -0.02342    0.03671   -0.00162
 33 Pd   -0.01323    0.01645   -0.01474
 34 Au   -0.00781   -0.00543   -0.01150
 35 Pd   -0.00798    0.01025    0.00363
 36 Pd    0.01001    0.01769    0.00928
 37 Pd    0.02304   -0.01331    0.04401
 38 Pd    0.00363   -0.02682   -0.00637
 39 Pd    0.02511   -0.03172   -0.00953
 40 Pd    0.00782    0.04257   -0.03120
 41 Pd   -0.00816    0.02768   -0.03078
 42 Pd    0.00765    0.05985   -0.02489
 43 Pd   -0.00561    0.01829   -0.02967
 44 Pd    0.00104    0.00284    0.00967
 45 Au    0.01943   -0.01013    0.00870
 46 Au    0.01219    0.02212    0.04871

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.354782   -0.033579   10.087351    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103428    2.184424   10.129447    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.602949    4.030213   10.665441    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.757732    1.829265   10.817450    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.295492    3.676823   11.577421    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.481548    1.447688   11.446577    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.929472    3.326913   12.517324    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162530    1.119521   12.493618    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699481    2.946056   13.257120    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.868153    0.729128   13.267901    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398658    2.587430   14.082234    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595001    0.355440   14.066843    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064191    2.221829   14.936100    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.292128   -0.013837   14.938340    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.785864    1.818557   15.743362    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613829    4.047786   15.735365    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515836    1.467447   16.502213    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.330468    3.677002   16.601598    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187436    1.122309   17.452474    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975501    3.289334   17.432677    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870423    0.755057   18.199587    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670786    2.948662   18.173821    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581837    0.422760   18.892902    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.297588    2.552233   18.862883    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854450    4.380188   10.126913    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.651302    6.606405   10.101839    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186537    8.431612   10.841431    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.427577    6.207900   10.702321    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.828754    8.069106   11.537484    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.070436    5.870200   11.566266    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541718    7.703667   12.473320    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752142    5.523752   12.490060    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274697    7.309937   13.263293    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508225    5.143114   13.261847    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.956858    6.964846   14.088330    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.157803    4.759964   14.122024    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684768    6.563199   14.929826    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855185    4.411186   14.956258    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.401824    6.208893   15.746241    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171876    8.417282   15.765226    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.074965    5.814778   16.623923    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.916804    8.021234   16.528019    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784020    5.466465   17.443400    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.565353    7.675616   17.450896    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483842    5.113312   18.147135    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.249651    7.313378   18.269904    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.012610    7.024818   18.979093    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:58:28  -135.179096  -3.16
iter:   2 18:59:54  -135.211031  -3.47  -2.80
iter:   3 19:01:21  -135.299400c -3.79  -2.79
iter:   4 19:02:47  -135.118541c -4.28  -2.61
iter:   5 19:04:16  -135.117218c -5.14  -3.38
iter:   6 19:05:43  -135.116793c -5.28  -3.51
iter:   7 19:07:11  -135.116671c -5.45  -3.67
iter:   8 19:08:37  -135.116851c -5.76  -3.82
iter:   9 19:10:04  -135.116870c -6.10  -3.92
iter:  10 19:11:31  -135.117026c -6.23  -4.00c
iter:  11 19:12:57  -135.116757c -6.13  -3.78
iter:  12 19:14:21  -135.116611c -6.54  -4.19c
iter:  13 19:15:39  -135.116569c -7.00  -4.33c
iter:  14 19:16:57  -135.116517c -7.01  -4.45c
iter:  15 19:18:16  -135.116517c -7.07  -4.58c
iter:  16 19:19:35  -135.116565c -7.51c -4.72c

Converged after 16 iterations.

Dipole moment: (-154.982429, 2.491387, -0.004985) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -233.941774
Potential:      +30.840533
External:        +0.000000
XC:             +72.822761
Entropy (-ST):   -2.612885
Local:           -3.531642
--------------------------
Free energy:   -136.423007
Extrapolated:  -135.116565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.50679    1.49890
  0   352     -0.49194    1.44110
  0   353     -0.48381    1.40777
  0   354     -0.44527    1.23571

  1   351     -0.44727    1.24514
  1   352     -0.42592    1.14250
  1   353     -0.41898    1.10834
  1   354     -0.39959    1.01184


Fermi level: -0.39722

No gap

Forces in eV/Ang:
  0 Pd   -0.00015   -0.00038   -0.01045
  1 Pd   -0.00522    0.00462    0.02063
  2 Au   -0.00511   -0.01063    0.00809
  3 Pd   -0.00444   -0.00713    0.01683
  4 Pd    0.00677   -0.00689    0.01319
  5 Au    0.01872   -0.00208    0.00202
  6 Pd   -0.00940   -0.00895    0.01647
  7 Pd    0.01594   -0.00326    0.00166
  8 Au   -0.00483    0.00669   -0.00382
  9 Pd   -0.02491   -0.00252    0.00112
 10 Pd    0.00957   -0.00529   -0.01819
 11 Pd    0.01140   -0.00402   -0.02436
 12 Pd   -0.00786   -0.00781    0.03383
 13 Au   -0.01262    0.00185   -0.00067
 14 Au   -0.00088   -0.00355   -0.00533
 15 Pd    0.01352    0.01328   -0.01242
 16 Pd   -0.00385    0.00846   -0.00357
 17 Pd   -0.02745   -0.01072   -0.01944
 18 Pd   -0.02709   -0.01636    0.00444
 19 Pd   -0.01866    0.00026    0.00152
 20 Pd   -0.00972    0.00728   -0.02892
 21 Pd    0.00540    0.00921   -0.04531
 22 Pd    0.00138    0.00512   -0.01930
 23 Pd    0.00832    0.00835    0.00258
 24 Pd   -0.00718    0.00650    0.01687
 25 Pd    0.00806   -0.00438   -0.00332
 26 Pd   -0.00055    0.00002    0.02556
 27 Au    0.00747    0.00386    0.01283
 28 Pd    0.01621   -0.00663    0.04241
 29 Pd   -0.00721   -0.01801    0.04302
 30 Pd    0.01793   -0.01072   -0.02342
 31 Pd    0.00356    0.00208   -0.00411
 32 Pd   -0.01076    0.00973   -0.00015
 33 Pd    0.00189    0.01222   -0.00312
 34 Au    0.00546   -0.00623   -0.00178
 35 Pd   -0.00085   -0.00804    0.00759
 36 Pd    0.00272    0.00898   -0.00912
 37 Pd    0.00175   -0.00005    0.02581
 38 Pd    0.00138   -0.01304    0.00417
 39 Pd    0.00048   -0.01357    0.00747
 40 Pd    0.00301    0.00816    0.00245
 41 Pd   -0.00153    0.01880   -0.00407
 42 Pd    0.00642    0.02699   -0.00815
 43 Pd    0.00438    0.00593   -0.00923
 44 Pd    0.00154    0.00179   -0.00972
 45 Au    0.00492   -0.01119   -0.00123
 46 Au    0.01316    0.00912    0.01481

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.161    28.161   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    143.513   143.513   1.1% |
Hamiltonian:                                20.299     0.093   0.0% |
 Atomic:                                     2.367     1.392   0.0% |
  XC Correction:                             0.975     0.975   0.0% |
 Calculate atomic Hamiltonians:             12.316    12.316   0.1% |
 Communicate:                                0.054     0.054   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 5.411     5.411   0.0% |
LCAO initialization:                       141.789     0.396   0.0% |
 LCAO eigensolver:                           7.868     0.002   0.0% |
  Calculate projections:                     0.154     0.154   0.0% |
  DenseAtomicCorrection:                     0.066     0.066   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.535     0.535   0.0% |
  Potential matrix:                          7.069     7.069   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                             131.749   131.749   1.0% |
 Set positions (LCAO WFS):                   1.777     0.405   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.924     0.924   0.0% |
  ST tci:                                    0.356     0.356   0.0% |
  mktci:                                     0.088     0.088   0.0% |
PWDescriptor:                                0.608     0.608   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                               12991.081   292.872   2.2% ||
 Davidson:                               11317.211  2320.031  17.3% |------|
  Apply H:                                 956.594   941.190   7.0% |--|
   HMM T:                                   15.404    15.404   0.1% |
  Subspace diag:                          1876.260     0.040   0.0% |
   calc_h_matrix:                         1303.994   338.447   2.5% ||
    Apply H:                               965.547   949.178   7.1% |--|
     HMM T:                                 16.369    16.369   0.1% |
   diagonalize:                             29.379    29.379   0.2% |
   rotate_psi:                             542.846   542.846   4.1% |-|
  calc. matrices:                         4133.112  2205.555  16.5% |------|
   Apply H:                               1927.557  1896.019  14.2% |-----|
    HMM T:                                  31.537    31.537   0.2% |
  diagonalize:                             933.526   933.526   7.0% |--|
  rotate_psi:                             1097.689  1097.689   8.2% |--|
 Density:                                  860.959     0.008   0.0% |
  Atomic density matrices:                   1.906     1.906   0.0% |
  Mix:                                     313.725   313.725   2.3% ||
  Multipole moments:                         0.162     0.162   0.0% |
  Pseudo density:                          545.158   545.150   4.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              478.669     2.445   0.0% |
  Atomic:                                   59.745    36.768   0.3% |
   XC Correction:                           22.977    22.977   0.2% |
  Calculate atomic Hamiltonians:           282.475   282.475   2.1% ||
  Communicate:                               0.509     0.509   0.0% |
  Poisson:                                   1.541     1.541   0.0% |
  XC 3D grid:                              131.955   131.955   1.0% |
 Orthonormalize:                            41.369     0.003   0.0% |
  calc_s_matrix:                             6.994     6.994   0.1% |
  inverse-cholesky:                          0.516     0.516   0.0% |
  projections:                              22.386    22.386   0.2% |
  rotate_psi_s:                             11.470    11.470   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      55.681    55.681   0.4% |
-------------------------------------------------------------------
Total:                                             13381.170 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 19:19:58 2023
