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

User:   lacmarco@node040.cluster
Date:   Wed Mar 22 20:28:53 2023
Arch:   x86_64
Pid:    75088
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 223.33 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 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 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 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 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 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 Au     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 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 Au     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 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:32:38  -174.677627
iter:   2 20:33:51  -165.570451  -1.26  -1.20
iter:   3 20:35:03  -167.628735  -1.59  -1.26
iter:   4 20:36:15  -162.295382  -1.38  -1.25
iter:   5 20:37:28  -148.940001  -0.69  -1.30
iter:   6 20:38:41  -145.079937  -1.31  -1.61
iter:   7 20:39:53  -138.324442  -1.90  -1.79
iter:   8 20:41:06  -135.890041  -1.98  -1.84
iter:   9 20:42:18  -135.291602  -2.44  -1.93
iter:  10 20:43:23  -135.290450  -2.20  -2.03
iter:  11 20:44:18  -135.334475c -2.93  -2.15
iter:  12 20:45:14  -134.995707c -3.18  -2.15
iter:  13 20:46:10  -134.749403  -3.27  -2.20
iter:  14 20:47:13  -134.582301  -2.94  -2.29
iter:  15 20:48:31  -134.551874c -3.33  -2.45
iter:  16 20:49:49  -134.539041c -3.71  -2.56
iter:  17 20:51:02  -134.738174c -3.69  -2.66
iter:  18 20:52:18  -134.484959c -3.31  -2.44
iter:  19 20:53:38  -134.471217c -4.14  -2.87
iter:  20 20:54:54  -134.469359c -4.61  -3.04
iter:  21 20:56:12  -134.467581c -4.76  -3.12
iter:  22 20:57:29  -134.468292c -4.75  -3.27
iter:  23 20:58:47  -134.479270c -4.84  -3.39
iter:  24 21:00:01  -134.466578c -5.10  -3.09
iter:  25 21:01:12  -134.465567c -5.69  -3.56
iter:  26 21:02:25  -134.465837c -5.87  -3.65
iter:  27 21:03:37  -134.465122c -5.84  -3.76
iter:  28 21:04:49  -134.465006c -6.49  -3.90
iter:  29 21:06:01  -134.465395c -6.29  -3.95
iter:  30 21:07:14  -134.464685c -6.20  -4.03c
iter:  31 21:08:23  -134.464810c -6.50  -3.81
iter:  32 21:09:36  -134.465042c -7.08  -4.26c
iter:  33 21:10:49  -134.464902c -7.09  -4.35c
iter:  34 21:12:02  -134.464980c -7.12  -4.48c
iter:  35 21:13:15  -134.465043c -7.66c -4.64c

Converged after 35 iterations.

Dipole moment: (-158.608485, -1.550212, 0.121689) |e|*Ang

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

Kinetic:       -229.167265
Potential:      +31.262709
External:        +0.000000
XC:             +68.086645
Entropy (-ST):   -2.576152
Local:           -3.359056
--------------------------
Free energy:   -135.753118
Extrapolated:  -134.465043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43293    1.49013
  0   350     -0.41356    1.41312
  0   351     -0.38359    1.28170
  0   352     -0.36000    1.16993

  1   349     -0.36076    1.17362
  1   350     -0.35209    1.13127
  1   351     -0.33851    1.06404
  1   352     -0.32405    0.99182


Fermi level: -0.32568

No gap

Forces in eV/Ang:
  0 Au    0.10993   -0.09419   -0.20205
  1 Pd   -0.01497   -0.09085    0.23633
  2 Au    0.16136    0.26643   -0.46273
  3 Au   -0.06789   -0.31768   -0.59475
  4 Pd   -0.07322    0.03581   -0.22540
  5 Au    0.05909   -0.05156   -0.41134
  6 Au   -0.21092   -0.01559    0.10988
  7 Pd   -0.03292    0.14823    0.11915
  8 Pd    0.10767    0.00745    0.53329
  9 Pd    0.11817   -0.10184    0.28631
 10 Pd   -0.02303   -0.03746    0.05402
 11 Pd   -0.03463   -0.09598    0.34545
 12 Pd    0.10423   -0.02373   -0.16983
 13 Pd   -0.17091   -0.01239   -0.13041
 14 Pd    0.10042    0.09572   -0.21624
 15 Pd   -0.18000    0.08877   -0.06564
 16 Pd   -0.16420   -0.12696    0.00711
 17 Au    0.09747    0.36026    0.39943
 18 Au   -0.08859   -0.12007    0.64053
 19 Pd    0.25705    0.21018    0.00237
 20 Au    0.10323    0.02642    0.44372
 21 Pd    0.11855    0.09988   -0.10722
 22 Pd   -0.00680    0.04345   -0.44393
 23 Pd   -0.41750   -0.09017   -0.37402
 24 Pd    0.06411    0.07658    0.17856
 25 Pd    0.02211   -0.05279    0.35821
 26 Pd    0.06948    0.06000   -0.07445
 27 Pd   -0.08931   -0.07729   -0.05587
 28 Pd   -0.00959   -0.09471   -0.16301
 29 Au    0.03553    0.13029   -0.80857
 30 Pd   -0.27035   -0.12905    0.10266
 31 Pd    0.08737    0.29497    0.11846
 32 Au   -0.09818    0.08690    0.17663
 33 Pd   -0.04883   -0.06414    0.20260
 34 Pd    0.27133    0.08378    0.26464
 35 Pd   -0.06301   -0.08174    0.27480
 36 Pd   -0.02528   -0.00267   -0.07049
 37 Pd    0.05831    0.06699    0.11746
 38 Pd   -0.11234    0.05367    0.17083
 39 Pd    0.04274   -0.10862   -0.12343
 40 Pd    0.10052   -0.04720    0.24298
 41 Pd    0.16569   -0.17423    0.00068
 42 Pd   -0.02433   -0.03052    0.17002
 43 Pd   -0.02163   -0.19785    0.21588
 44 Pd   -0.08454    0.05714   -0.21258
 45 Pd   -0.02339   -0.22472   -0.24179
 46 Pd    0.10543    0.17056   -0.58413

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.291879   -0.009419    9.979795    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074575    2.189560   10.023633    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.604242    4.057492   10.773113    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.786131    1.800436   10.759911    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273564    3.667989   11.616234    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.491609    1.460608   11.597640    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.952573    3.296409   12.469148    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175187    1.114145   12.470075    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701280    2.932272   13.330875    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907144    0.722698   13.306178    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380990    2.561340   14.102335    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584643    0.356843   14.131479    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086495    2.196272   14.899337    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263795   -0.001239   14.903278    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802963    1.841776   15.714082    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570107    4.039727   15.729143    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.469280    1.453068   16.555804    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.290633    3.700435   16.595036    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.169620    1.087316   17.438533    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999370    3.318986   17.374716    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.905651    0.735523   18.238238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702369    2.941514   18.183144    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587426    0.370785   18.968859    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.341543    2.556069   18.975851    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877669    4.404948   10.017856    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668655    6.590656   10.035821    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185427    8.434140   10.811941    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374362    6.221766   10.813799    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.870299    8.052228   11.622472    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.079625    5.876082   11.557916    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537003    7.682353   12.468426    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.777588    5.526110   12.470006    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.271068    7.337507   13.295209    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480816    5.123758   13.297806    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.000798    6.970754   14.123397    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172178    4.755557   14.124413    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663916    6.595668   14.909271    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877089    4.403989   14.928066    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372059    6.234861   15.752789    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182753    8.417277   15.723363    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086124    5.858334   16.579391    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887827    8.044276   16.555161    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766418    5.493561   17.391481    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.561874    7.675473   17.396068    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477246    5.135885   18.172608    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278547    7.306345   18.169687    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.984208    6.979432   18.954840    ( 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 21:15:24  -147.474281  -1.45
iter:   2 21:17:01  -193.933880  -0.97  -1.70
iter:   3 21:18:29  -141.357440  -1.63  -1.38
iter:   4 21:19:46  -135.570111  -2.14  -1.94
iter:   5 21:21:05  -135.015825  -2.76  -2.37
iter:   6 21:22:22  -134.916928  -3.28  -2.52
iter:   7 21:23:39  -134.892305c -3.58  -2.63
iter:   8 21:24:59  -134.925836c -3.85  -2.69
iter:   9 21:26:15  -134.850709c -3.90  -2.65
iter:  10 21:27:34  -134.834543c -3.97  -2.88
iter:  11 21:28:51  -134.832292c -4.66  -3.08
iter:  12 21:30:08  -134.831768c -4.89  -3.15
iter:  13 21:31:26  -134.828829c -4.72  -3.16
iter:  14 21:32:45  -134.829110c -4.93  -3.39
iter:  15 21:34:02  -134.831118c -5.28  -3.40
iter:  16 21:35:22  -134.828148c -5.65  -3.52
iter:  17 21:36:40  -134.827931c -5.52  -3.56
iter:  18 21:38:00  -134.828064c -5.62  -3.77
iter:  19 21:39:19  -134.827942c -5.91  -3.86
iter:  20 21:40:37  -134.827538c -6.32  -3.88
iter:  21 21:41:56  -134.827953c -6.44  -4.05c
iter:  22 21:43:14  -134.827016c -6.34  -4.01c
iter:  23 21:44:32  -134.827393c -6.85  -4.12c
iter:  24 21:45:51  -134.827313c -6.98  -4.31c
iter:  25 21:47:09  -134.827220c -7.20  -4.42c
iter:  26 21:48:28  -134.827239c -7.32  -4.51c
iter:  27 21:49:46  -134.827353c -7.57c -4.54c

Converged after 27 iterations.

Dipole moment: (-159.142168, -1.938417, 0.125052) |e|*Ang

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

Kinetic:       -237.017494
Potential:      +37.837193
External:        +0.000000
XC:             +68.989139
Entropy (-ST):   -2.562770
Local:           -3.354807
--------------------------
Free energy:   -136.108738
Extrapolated:  -134.827353

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43968    1.47435
  0   350     -0.42251    1.40514
  0   351     -0.39377    1.27857
  0   352     -0.37058    1.16851

  1   349     -0.37434    1.18673
  1   350     -0.36246    1.12886
  1   351     -0.34730    1.05370
  1   352     -0.33099    0.97221


Fermi level: -0.33655

No gap

Forces in eV/Ang:
  0 Au    0.10629   -0.11314   -0.05896
  1 Pd   -0.03019   -0.04847    0.14379
  2 Au   -0.02609   -0.11037   -0.11300
  3 Au    0.09365   -0.00805   -0.15663
  4 Pd   -0.06318    0.08849   -0.08694
  5 Au   -0.12688    0.04804   -0.18267
  6 Au    0.12393    0.11287    0.00677
  7 Pd   -0.09879   -0.04003    0.00870
  8 Pd    0.02874   -0.02941   -0.16449
  9 Pd    0.12655   -0.01578   -0.04572
 10 Pd    0.00502   -0.01141    0.08686
 11 Pd    0.03056   -0.00341    0.01204
 12 Pd   -0.06135   -0.05971    0.22803
 13 Pd   -0.05462    0.06362    0.11546
 14 Pd   -0.05813   -0.05712    0.12758
 15 Pd    0.01894    0.06243    0.05343
 16 Pd    0.07282    0.00441   -0.10467
 17 Au    0.12021   -0.03521    0.19078
 18 Au    0.04485   -0.01048    0.22537
 19 Pd    0.13907   -0.03962   -0.00927
 20 Au   -0.04656    0.11549    0.08366
 21 Pd   -0.01306    0.07392   -0.10409
 22 Pd    0.02391    0.01042   -0.23903
 23 Pd   -0.32422   -0.03817   -0.17854
 24 Pd    0.09563   -0.04074    0.16379
 25 Pd   -0.00367    0.04504    0.16254
 26 Pd   -0.03528    0.00259    0.04004
 27 Pd    0.01156    0.05592    0.05967
 28 Pd   -0.05445    0.04897   -0.05202
 29 Au   -0.08194    0.08239   -0.28746
 30 Pd   -0.04137    0.07765    0.02221
 31 Pd   -0.06490   -0.06964    0.10215
 32 Au    0.06256   -0.11418   -0.08575
 33 Pd    0.02577   -0.05778    0.03711
 34 Pd   -0.01679   -0.09397   -0.02200
 35 Pd    0.01040    0.10171    0.02078
 36 Pd    0.04930   -0.02215    0.09029
 37 Pd   -0.03605    0.08202    0.01360
 38 Pd   -0.07691    0.06039    0.00594
 39 Pd    0.01264    0.05812    0.15522
 40 Pd    0.05484   -0.02865    0.07513
 41 Pd    0.02514   -0.03840   -0.03459
 42 Pd    0.04893   -0.02405    0.11812
 43 Pd   -0.00753   -0.09325    0.11575
 44 Pd   -0.11978    0.03428   -0.05552
 45 Pd    0.03242   -0.10966   -0.13856
 46 Pd    0.08135    0.08222   -0.30904

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.308551   -0.026532    9.966645    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070289    2.180831   10.048609    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605361    4.050709   10.745822    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.796262    1.790616   10.723373    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263437    3.680328   11.598849    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.476973    1.465341   11.562837    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.962630    3.310452   12.473057    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161609    1.113113   12.474487    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707944    2.928707   13.324534    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.926641    0.717857   13.308234    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380997    2.558840   14.114968    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587604    0.353751   14.142579    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081512    2.187959   14.923881    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252062    0.006577   14.914477    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798287    1.837100   15.724461    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567556    4.050188   15.734178    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.474075    1.450121   16.542579    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.308744    3.705886   16.630550    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.172922    1.082650   17.485152    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.024314    3.319720   17.373592    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.902537    0.751064   18.261241    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703973    2.953756   18.166830    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590304    0.373323   18.925927    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.288417    2.548679   18.942610    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891705    4.401841   10.043799    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668796    6.594971   10.066573    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182825    8.436132   10.815017    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373375    6.226799   10.819905    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863052    8.055887   11.611291    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.070101    5.890252   11.498687    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.524219    7.688741   12.474114    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.771682    5.525339   12.486383    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.276374    7.325269   13.289100    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482771    5.114575   13.308169    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.006151    6.961021   14.127897    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171769    4.766338   14.134679    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669538    6.592754   14.918899    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874079    4.416359   14.933058    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.359088    6.244089   15.758277    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185557    8.421725   15.739853    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095936    5.853354   16.595747    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.895633    8.034532   16.550744    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772020    5.489632   17.411331    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.560309    7.658043   17.416884    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.459547    5.141862   18.159607    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282058    7.286067   18.145231    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.997556    6.994693   18.899053    ( 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 21:51:40  -141.814927  -1.75
iter:   2 21:52:43  -174.529476  -1.21  -1.84
iter:   3 21:53:43  -139.354159  -1.83  -1.48
iter:   4 21:54:43  -135.451789  -2.37  -2.03
iter:   5 21:55:43  -135.055814  -2.98  -2.50
iter:   6 21:57:01  -135.011481  -3.55  -2.70
iter:   7 21:58:22  -135.000957c -3.93  -2.83
iter:   8 21:59:43  -134.974778c -4.38  -2.84
iter:   9 22:01:04  -134.971950c -4.25  -2.96
iter:  10 22:02:25  -134.963539c -4.33  -3.08
iter:  11 22:03:47  -134.962429c -5.00  -3.27
iter:  12 22:05:08  -134.960936c -4.96  -3.35
iter:  13 22:06:33  -134.967622c -5.16  -3.48
iter:  14 22:07:57  -134.960700c -5.29  -3.39
iter:  15 22:09:21  -134.960913c -5.63  -3.48
iter:  16 22:10:31  -134.960462c -5.56  -3.72
iter:  17 22:11:49  -134.960747c -6.10  -3.91
iter:  18 22:13:08  -134.960456c -6.12  -4.00
iter:  19 22:14:27  -134.960320c -6.28  -4.11c
iter:  20 22:15:45  -134.960413c -6.80  -4.23c
iter:  21 22:17:04  -134.960037c -6.65  -4.28c
iter:  22 22:18:22  -134.960350c -7.06  -4.23c
iter:  23 22:19:41  -134.960262c -7.11  -4.53c
iter:  24 22:21:00  -134.960319c -7.34  -4.64c
iter:  25 22:22:19  -134.960358c -7.62c -4.82c

Converged after 25 iterations.

Dipole moment: (-158.888343, -1.651915, 0.125005) |e|*Ang

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

Kinetic:       -236.837182
Potential:      +37.496066
External:        +0.000000
XC:             +68.984489
Entropy (-ST):   -2.543081
Local:           -3.332191
--------------------------
Free energy:   -136.231899
Extrapolated:  -134.960358

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44922    1.47039
  0   350     -0.43148    1.39849
  0   351     -0.40311    1.27289
  0   352     -0.37750    1.15080

  1   349     -0.38647    1.19430
  1   350     -0.37176    1.12260
  1   351     -0.35876    1.05816
  1   352     -0.33995    0.96422


Fermi level: -0.34711

No gap

Forces in eV/Ang:
  0 Au    0.02691   -0.04592   -0.00301
  1 Pd   -0.00610   -0.00916    0.09388
  2 Au    0.00265   -0.03863   -0.01608
  3 Au   -0.00795    0.01656   -0.07127
  4 Pd    0.01208    0.02447    0.03474
  5 Au    0.03110   -0.00888   -0.06950
  6 Au   -0.02285   -0.01633    0.09468
  7 Pd   -0.04453    0.00091    0.05583
  8 Pd    0.00076   -0.03360   -0.13065
  9 Pd   -0.02320    0.03626   -0.05505
 10 Pd    0.03365    0.04359   -0.00226
 11 Pd    0.00309    0.01377   -0.09527
 12 Pd   -0.03429   -0.00342    0.07905
 13 Pd    0.09026   -0.01265    0.09894
 14 Pd   -0.01100   -0.03479    0.03165
 15 Pd    0.05148   -0.04156   -0.02166
 16 Pd    0.09207    0.03495   -0.13473
 17 Au    0.08415   -0.01518    0.02778
 18 Au    0.00263   -0.01813    0.11640
 19 Pd    0.03048   -0.04416    0.02985
 20 Au   -0.05214    0.07446    0.03906
 21 Pd   -0.10079    0.01609   -0.04474
 22 Pd   -0.01426   -0.00269   -0.07548
 23 Pd   -0.15993    0.00252    0.01437
 24 Pd    0.06208   -0.05070    0.04677
 25 Pd   -0.01004    0.02486    0.06908
 26 Pd   -0.02018    0.05930    0.02772
 27 Pd   -0.05661    0.00826    0.03623
 28 Pd   -0.03880    0.02367    0.00915
 29 Au   -0.01029   -0.02391   -0.09437
 30 Pd    0.03591    0.09456    0.04977
 31 Pd   -0.01975   -0.05091    0.05367
 32 Au    0.03654    0.02452    0.03180
 33 Pd   -0.00754   -0.02087   -0.05256
 34 Pd   -0.08859   -0.03699   -0.08095
 35 Pd    0.02274   -0.00133   -0.01623
 36 Pd    0.03152   -0.00137    0.05753
 37 Pd   -0.00426   -0.03731    0.01127
 38 Pd    0.04002    0.00006   -0.09553
 39 Pd   -0.00128    0.01959    0.03025
 40 Pd   -0.01294   -0.06412   -0.08403
 41 Pd   -0.01214    0.04421   -0.15118
 42 Pd    0.03012   -0.00959    0.04414
 43 Pd    0.01071    0.03643    0.05869
 44 Pd   -0.04441    0.00046    0.06031
 45 Pd    0.03441   -0.02639    0.00504
 46 Pd    0.04006    0.04944   -0.01656

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.317217   -0.037659    9.961066    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068302    2.176613   10.069379    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.607586    4.046625   10.732513    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.796980    1.787273   10.699234    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261862    3.686889   11.597003    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.478140    1.464796   11.541175    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.959937    3.311527   12.487595    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152128    1.114460   12.484108    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710723    2.923484   13.311062    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.929454    0.720465   13.304311    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385213    2.563621   14.118253    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588381    0.353869   14.136113    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076820    2.185267   14.938546    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.259451    0.006667   14.928943    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796707    1.832331   15.728989    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571948    4.048106   15.731879    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485754    1.452763   16.521671    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.325192    3.708781   16.646756    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.173183    1.077935   17.518136    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.036911    3.316157   17.377286    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895928    0.764906   18.276361    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692231    2.959825   18.155923    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589047    0.374012   18.901191    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.250337    2.546334   18.932771    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.903925    4.395159   10.058007    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667724    6.598768   10.086673    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180225    8.445040   10.818677    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.364773    6.228333   10.825605    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856086    8.058953   11.608182    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.066800    5.891808   11.463900    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.523188    7.701482   12.483078    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768520    5.521367   12.498597    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.281501    7.326421   13.293584    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481760    5.108967   13.305743    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.998443    6.954625   14.120925    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174045    4.767947   14.137747    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674803    6.591845   14.928116    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873371    4.415081   14.936920    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.360128    6.246855   15.748685    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186489    8.424303   15.746594    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097593    5.843217   16.591012    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.897562    8.036286   16.529723    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777106    5.487115   17.423637    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.561132    7.656682   17.431801    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.448575    5.143931   18.162321    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.287215    7.275457   18.137594    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.007113    7.006598   18.877603    ( 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 22:24:13  -135.289012  -2.31
iter:   2 22:25:30  -138.101360  -2.56  -2.55
iter:   3 22:26:48  -135.092869  -2.95  -2.03
iter:   4 22:28:06  -135.020332  -3.69  -2.78
iter:   5 22:29:24  -135.013465c -4.30  -3.08
iter:   6 22:30:42  -135.011606c -4.50  -3.16
iter:   7 22:32:00  -135.008014c -4.56  -3.24
iter:   8 22:33:19  -135.009389c -5.01  -3.46
iter:   9 22:34:36  -135.007734c -5.14  -3.52
iter:  10 22:35:55  -135.007201c -5.22  -3.43
iter:  11 22:37:13  -135.006752c -5.56  -3.78
iter:  12 22:38:31  -135.006712c -5.93  -3.86
iter:  13 22:39:48  -135.006534c -5.97  -3.96
iter:  14 22:41:07  -135.006635c -6.21  -4.11c
iter:  15 22:42:24  -135.006255c -6.49  -4.22c
iter:  16 22:43:42  -135.006797c -6.72  -4.19c
iter:  17 22:44:58  -135.006458c -6.91  -4.25c
iter:  18 22:46:13  -135.006533c -7.00  -4.41c
iter:  19 22:47:28  -135.006552c -7.24  -4.53c
iter:  20 22:48:43  -135.006580c -7.35  -4.63c
iter:  21 22:49:58  -135.006512c -7.68c -4.75c

Converged after 21 iterations.

Dipole moment: (-157.461952, -0.770758, 0.123507) |e|*Ang

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

Kinetic:       -236.806082
Potential:      +37.377272
External:        +0.000000
XC:             +69.008455
Entropy (-ST):   -2.531748
Local:           -3.320284
--------------------------
Free energy:   -136.272387
Extrapolated:  -135.006512

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45607    1.46810
  0   350     -0.43818    1.39539
  0   351     -0.40870    1.26433
  0   352     -0.38211    1.13694

  1   349     -0.39346    1.19215
  1   350     -0.37874    1.12038
  1   351     -0.36635    1.05893
  1   352     -0.34689    0.96174


Fermi level: -0.35455

No gap

Forces in eV/Ang:
  0 Au   -0.00224   -0.00399    0.01133
  1 Pd   -0.01807    0.02834    0.04881
  2 Au    0.02418   -0.02318    0.01741
  3 Au    0.00617    0.01714   -0.00800
  4 Pd    0.02481    0.00050    0.05199
  5 Au    0.04237   -0.00857   -0.02997
  6 Au   -0.02770   -0.02567    0.04259
  7 Pd   -0.01725   -0.00200    0.05035
  8 Pd   -0.00255   -0.03330   -0.08097
  9 Pd   -0.05363    0.04473   -0.02402
 10 Pd    0.02398    0.03046   -0.04845
 11 Pd    0.01449    0.02014   -0.10712
 12 Pd   -0.01108   -0.00353    0.05093
 13 Pd    0.06990   -0.01415    0.06072
 14 Pd    0.01957   -0.01924   -0.04319
 15 Pd    0.05080   -0.04055   -0.03441
 16 Pd    0.04969    0.03694   -0.05404
 17 Au   -0.01467   -0.02596    0.02512
 18 Au   -0.03771    0.01368    0.06414
 19 Pd   -0.04822   -0.00988    0.03218
 20 Au   -0.02208   -0.01121    0.01776
 21 Pd   -0.06471   -0.02051   -0.01960
 22 Pd   -0.04560    0.00199   -0.03786
 23 Pd   -0.04461    0.02411    0.04395
 24 Pd    0.01410   -0.03898    0.01557
 25 Pd   -0.02748    0.00906    0.03322
 26 Pd   -0.02158    0.00454    0.03533
 27 Pd   -0.02177    0.00556    0.04850
 28 Pd   -0.01283    0.00179    0.02664
 29 Au   -0.00807   -0.02718   -0.00611
 30 Pd    0.04023    0.03255    0.05114
 31 Pd    0.00243   -0.00799    0.01915
 32 Au    0.01570    0.01859   -0.02693
 33 Pd   -0.01570    0.02984   -0.05530
 34 Pd   -0.04398   -0.01199   -0.08232
 35 Pd   -0.00210   -0.01787   -0.05020
 36 Pd    0.00305   -0.00135    0.01319
 37 Pd    0.04420   -0.05230    0.01975
 38 Pd    0.03606   -0.06005   -0.01802
 39 Pd    0.01369    0.01282    0.01967
 40 Pd    0.02374    0.00669   -0.06750
 41 Pd   -0.03137    0.03383   -0.08968
 42 Pd   -0.00897    0.03536   -0.02033
 43 Pd    0.01814    0.03896    0.00755
 44 Pd    0.02429   -0.01073    0.02556
 45 Pd    0.03218   -0.01234    0.03167
 46 Pd    0.01171    0.03607    0.02120

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.321670   -0.043835    9.959080    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.064456    2.178393   10.086592    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.612503    4.041855   10.726801    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.799006    1.786904   10.684922    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263851    3.690432   11.601835    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483545    1.463680   11.525018    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.955368    3.309413   12.499351    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145008    1.114885   12.495551    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712210    2.916449   13.295365    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.924606    0.727261   13.300440    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390109    2.569373   14.113448    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591028    0.356360   14.119996    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073425    2.182949   14.952979    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270657    0.005339   14.943510    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798949    1.827690   15.724394    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580250    4.042657   15.726298    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497012    1.458522   16.505516    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.330355    3.707340   16.660489    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.167674    1.077687   17.544907    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.036936    3.314189   17.383207    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.890455    0.769300   18.287457    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679226    2.960206   18.147507    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582045    0.374914   18.881931    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.224831    2.548211   18.931791    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.911572    4.387040   10.068061    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663311    6.601646   10.102258    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176062    8.448928   10.825288    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.358406    6.229971   10.835219    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851157    8.060318   11.609603    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.063640    5.890033   11.443540    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526860    7.710753   12.494519    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767508    5.519630   12.507397    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.285781    7.328558   13.290793    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479138    5.110558   13.298261    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.990659    6.950001   14.107481    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174235    4.766659   14.132967    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677452    6.591041   14.933842    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879664    4.408253   14.941970    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.364243    6.239778   15.743959    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189260    8.427221   15.753081    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.103001    5.840359   16.581690    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894707    8.040457   16.509052    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777883    5.491160   17.427011    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.563908    7.659772   17.440439    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.446682    5.143748   18.165104    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.294013    7.267495   18.136739    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.013595    7.017881   18.866577    ( 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 22:51:48  -135.115665  -2.44
iter:   2 22:53:03  -135.745095  -3.03  -2.73
iter:   3 22:54:18  -135.056971  -3.40  -2.34
iter:   4 22:55:33  -135.034285  -4.18  -2.93
iter:   5 22:56:48  -135.032347c -4.48  -3.20
iter:   6 22:58:03  -135.031841c -4.76  -3.24
iter:   7 22:59:20  -135.030889c -4.74  -3.35
iter:   8 23:00:36  -135.031341c -5.11  -3.56
iter:   9 23:01:34  -135.030568c -5.37  -3.67
iter:  10 23:02:32  -135.031563c -5.56  -3.60
iter:  11 23:03:30  -135.030400c -5.75  -3.76
iter:  12 23:04:28  -135.030441c -5.90  -3.95
iter:  13 23:05:48  -135.029996c -6.27  -4.08c
iter:  14 23:07:09  -135.030302c -6.48  -4.19c
iter:  15 23:08:30  -135.030033c -6.40  -4.22c
iter:  16 23:09:50  -135.030033c -6.85  -4.38c
iter:  17 23:11:12  -135.030135c -7.15  -4.44c
iter:  18 23:12:34  -135.029987c -7.24  -4.54c
iter:  19 23:13:56  -135.030190c -7.38  -4.46c
iter:  20 23:15:17  -135.030202c -7.64c -4.70c

Converged after 20 iterations.

Dipole moment: (-156.983487, -0.067708, 0.120910) |e|*Ang

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

Kinetic:       -236.507318
Potential:      +37.074099
External:        +0.000000
XC:             +68.973245
Entropy (-ST):   -2.525248
Local:           -3.307604
--------------------------
Free energy:   -136.292826
Extrapolated:  -135.030202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46150    1.46782
  0   350     -0.44317    1.39322
  0   351     -0.41340    1.26061
  0   352     -0.38641    1.13103

  1   349     -0.39903    1.19250
  1   350     -0.38401    1.11926
  1   351     -0.37079    1.05367
  1   352     -0.35177    0.95864


Fermi level: -0.36005

No gap

Forces in eV/Ang:
  0 Au   -0.01281    0.01237    0.00976
  1 Pd   -0.01346    0.02062    0.00723
  2 Au    0.02177    0.00848    0.01015
  3 Au    0.00379   -0.01501    0.01850
  4 Pd    0.00594   -0.00708    0.02466
  5 Au    0.02843   -0.01453   -0.02160
  6 Au    0.00629   -0.00585    0.01099
  7 Pd    0.00606   -0.00609    0.02637
  8 Pd    0.00760   -0.00192   -0.03580
  9 Pd   -0.03758    0.01688    0.00548
 10 Pd    0.00420    0.00981   -0.03901
 11 Pd    0.02182    0.01280   -0.04197
 12 Pd   -0.00062    0.00903    0.03991
 13 Pd    0.02758   -0.02182    0.02942
 14 Pd    0.02518   -0.00015   -0.03590
 15 Pd    0.01683   -0.01521   -0.02657
 16 Pd   -0.01167    0.00126    0.00068
 17 Au   -0.02051    0.00067   -0.00957
 18 Au   -0.02189    0.00519    0.03827
 19 Pd   -0.05601    0.00743    0.02032
 20 Au   -0.03239   -0.02301   -0.01263
 21 Pd   -0.02444   -0.01261   -0.02506
 22 Pd   -0.03177    0.01453   -0.02149
 23 Pd    0.00129    0.01974    0.06358
 24 Pd   -0.00571   -0.01535    0.00151
 25 Pd   -0.01765   -0.01030    0.01266
 26 Pd   -0.00136    0.00496    0.00475
 27 Pd   -0.01459   -0.00400    0.00551
 28 Pd   -0.00051    0.00317    0.01304
 29 Au    0.01658   -0.02400    0.02406
 30 Pd    0.01564   -0.01048    0.01968
 31 Pd    0.00878   -0.00315   -0.00762
 32 Au   -0.00244    0.00563    0.02165
 33 Pd   -0.02267    0.03053   -0.01075
 34 Pd    0.00375    0.00389   -0.03439
 35 Pd   -0.00782   -0.01612   -0.00546
 36 Pd   -0.00391    0.00624   -0.00240
 37 Pd    0.03817   -0.03188    0.00960
 38 Pd    0.02982   -0.03956    0.01329
 39 Pd   -0.00489   -0.00761    0.00383
 40 Pd    0.01842    0.01836   -0.04685
 41 Pd   -0.00347    0.02753   -0.03836
 42 Pd    0.00299    0.02896   -0.04518
 43 Pd    0.01286    0.00913   -0.02340
 44 Pd    0.01218   -0.00142    0.00226
 45 Pd    0.01383    0.00336    0.02125
 46 Pd   -0.00175    0.00451    0.02159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.321916   -0.044801    9.959449    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.061442    2.181195   10.093692    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.616689    4.041118   10.725663    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.800355    1.784551   10.681980    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264836    3.691085   11.606110    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.488476    1.461485   11.516028    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.955504    3.308563   12.504892    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143111    1.114031   12.502690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713900    2.914043   13.284657    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918778    0.731417   13.299642    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392225    2.572496   14.107417    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594887    0.358788   14.109687    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071872    2.183315   14.964028    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277730    0.002140   14.952739    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802609    1.825951   15.719300    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585061    4.039215   15.721280    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499299    1.460311   16.499674    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.330533    3.707071   16.663974    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.163607    1.077932   17.559667    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.030488    3.314184   17.387723    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.883773    0.768722   18.289510    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671612    2.959262   18.140792    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575973    0.377243   18.871845    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.214992    2.551135   18.939393    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.913890    4.382254   10.072226    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659722    6.601355   10.109672    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174562    8.451370   10.827919    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.354160    6.230121   10.838851    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849157    8.061589   11.611414    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.064733    5.886528   11.438783    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.529848    7.712890   12.500683    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767965    5.517978   12.509664    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.287130    7.329561   13.293401    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.475351    5.114538   13.294834    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.988471    6.948577   14.098733    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173480    4.764599   14.131353    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678169    6.591605   14.935993    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.886215    4.402300   14.944766    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369350    6.233062   15.743713    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189251    8.427269   15.756231    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107019    5.841245   16.572555    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893757    8.045478   16.496874    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779166    5.495830   17.422793    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.566411    7.661481   17.440674    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.446586    5.143778   18.166317    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.298076    7.265031   18.138580    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.015877    7.022275   18.864640    ( 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 23:17:18  -135.200610  -2.87
iter:   2 23:18:40  -137.349948  -2.75  -2.62
iter:   3 23:19:53  -135.046756  -3.18  -2.09
iter:   4 23:21:09  -135.041175  -4.10  -3.21
iter:   5 23:22:26  -135.039725c -4.91  -3.23
iter:   6 23:23:43  -135.037984c -5.12  -3.40
iter:   7 23:25:02  -135.037870c -5.24  -3.55
iter:   8 23:26:20  -135.037959c -5.50  -3.71
iter:   9 23:27:37  -135.038578c -5.91  -3.83
iter:  10 23:28:54  -135.037544c -6.01  -3.87
iter:  11 23:30:12  -135.038603c -5.85  -3.85
iter:  12 23:31:30  -135.037890c -6.40  -4.02c
iter:  13 23:32:47  -135.037914c -6.71  -4.20c
iter:  14 23:34:04  -135.037776c -6.88  -4.29c
iter:  15 23:35:22  -135.037787c -7.02  -4.42c
iter:  16 23:36:40  -135.037420c -6.99  -4.47c
iter:  17 23:37:45  -135.037714c -7.39  -4.42c
iter:  18 23:38:44  -135.037609c -7.68c -4.66c

Converged after 18 iterations.

Dipole moment: (-156.693643, 0.297858, 0.120284) |e|*Ang

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

Kinetic:       -235.883783
Potential:      +36.506784
External:        +0.000000
XC:             +68.910411
Entropy (-ST):   -2.524616
Local:           -3.308713
--------------------------
Free energy:   -136.299917
Extrapolated:  -135.037609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46243    1.46864
  0   350     -0.44343    1.39132
  0   351     -0.41373    1.25882
  0   352     -0.38700    1.13047

  1   349     -0.39992    1.19336
  1   350     -0.38496    1.12044
  1   351     -0.37062    1.04929
  1   352     -0.35210    0.95671


Fermi level: -0.36076

No gap

Forces in eV/Ang:
  0 Au   -0.00600    0.00644    0.01605
  1 Pd   -0.00697    0.01175    0.00847
  2 Au    0.00444    0.00405    0.00397
  3 Au   -0.00014   -0.00803    0.02565
  4 Pd    0.00507   -0.00432    0.01515
  5 Au    0.01029   -0.00648   -0.01005
  6 Au    0.00317   -0.00655    0.00473
  7 Pd    0.01697   -0.00136    0.01462
  8 Pd    0.01639   -0.00079   -0.01780
  9 Pd   -0.01385   -0.00093    0.01926
 10 Pd   -0.00314   -0.00971   -0.01690
 11 Pd    0.01736    0.01188   -0.01792
 12 Pd    0.00267    0.00337    0.01684
 13 Pd    0.00060   -0.00396    0.01103
 14 Pd    0.00614    0.00640   -0.02420
 15 Pd    0.00754   -0.00128   -0.01630
 16 Pd   -0.00197    0.00596    0.02009
 17 Au   -0.03347   -0.00738    0.00327
 18 Au   -0.03526    0.01003    0.02054
 19 Pd   -0.02612    0.01626    0.01137
 20 Au   -0.01143   -0.01351   -0.02452
 21 Pd   -0.00539   -0.00282   -0.03205
 22 Pd   -0.02306    0.01806   -0.02018
 23 Pd    0.00151    0.01432    0.02270
 24 Pd   -0.00210   -0.01226    0.00064
 25 Pd   -0.01185   -0.00818    0.00780
 26 Pd   -0.00591   -0.01396    0.01254
 27 Pd    0.01278    0.00719    0.00784
 28 Pd    0.00564   -0.00558    0.00821
 29 Au   -0.00377    0.00447    0.03548
 30 Pd    0.00477   -0.01534   -0.00001
 31 Pd    0.00579    0.00255   -0.00844
 32 Au   -0.00194   -0.01140    0.00495
 33 Pd   -0.00449    0.01830    0.00773
 34 Pd    0.02010    0.00647   -0.01075
 35 Pd    0.00198   -0.01148   -0.00242
 36 Pd    0.00201    0.00430   -0.01504
 37 Pd    0.01722   -0.01198   -0.00316
 38 Pd    0.00932   -0.01850    0.02200
 39 Pd   -0.00365   -0.00477    0.00095
 40 Pd    0.02039    0.02151   -0.01805
 41 Pd   -0.00465    0.00941   -0.00319
 42 Pd   -0.00159    0.01316   -0.04077
 43 Pd    0.00623   -0.00110   -0.02198
 44 Pd    0.00001   -0.00245   -0.01269
 45 Pd    0.00434   -0.00201    0.00556
 46 Pd   -0.00056   -0.00621   -0.01411

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    35.901    35.901   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    133.042   133.042   1.2% |
Hamiltonian:                                25.758     0.137   0.0% |
 Atomic:                                     6.586     5.564   0.0% |
  XC Correction:                             1.022     1.022   0.0% |
 Calculate atomic Hamiltonians:             13.111    13.111   0.1% |
 Communicate:                                0.062     0.062   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 5.789     5.789   0.1% |
LCAO initialization:                       121.683     0.396   0.0% |
 LCAO eigensolver:                           6.455     0.002   0.0% |
  Calculate projections:                     0.052     0.052   0.0% |
  DenseAtomicCorrection:                     0.044     0.044   0.0% |
  Distribute overlap matrix:                 0.050     0.050   0.0% |
  Orbital Layouts:                           0.491     0.491   0.0% |
  Potential matrix:                          5.751     5.751   0.1% |
  Sum over cells:                            0.064     0.064   0.0% |
 LCAO to grid:                             113.370   113.370   1.0% |
 Set positions (LCAO WFS):                   1.462     0.318   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.816     0.816   0.0% |
  ST tci:                                    0.262     0.262   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.840     0.840   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                               11037.450   704.378   6.2% |-|
 Davidson:                                8943.946  1627.441  14.3% |-----|
  Apply H:                                 894.941   877.069   7.7% |--|
   HMM T:                                   17.872    17.872   0.2% |
  Subspace diag:                          1482.008     0.042   0.0% |
   calc_h_matrix:                         1098.743   232.816   2.0% ||
    Apply H:                               865.927   847.997   7.4% |--|
     HMM T:                                 17.930    17.930   0.2% |
   diagonalize:                             29.760    29.760   0.3% |
   rotate_psi:                             353.463   353.463   3.1% ||
  calc. matrices:                         3228.762  1437.953  12.6% |----|
   Apply H:                               1790.809  1754.694  15.4% |-----|
    HMM T:                                  36.115    36.115   0.3% |
  diagonalize:                             970.653   970.653   8.5% |--|
  rotate_psi:                              740.142   740.142   6.5% |--|
 Density:                                  874.066     0.010   0.0% |
  Atomic density matrices:                   2.836     2.836   0.0% |
  Mix:                                     352.453   352.453   3.1% ||
  Multipole moments:                         0.163     0.163   0.0% |
  Pseudo density:                          518.603   518.595   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              483.765     2.662   0.0% |
  Atomic:                                   83.248    59.336   0.5% |
   XC Correction:                           23.912    23.912   0.2% |
  Calculate atomic Hamiltonians:           280.664   280.664   2.5% ||
  Communicate:                               0.122     0.122   0.0% |
  Poisson:                                   1.250     1.250   0.0% |
  XC 3D grid:                              115.819   115.819   1.0% |
 Orthonormalize:                            31.294     0.004   0.0% |
  calc_s_matrix:                             4.940     4.940   0.0% |
  inverse-cholesky:                          1.063     1.063   0.0% |
  projections:                              17.627    17.627   0.2% |
  rotate_psi_s:                              7.661     7.661   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      52.607    52.607   0.5% |
-------------------------------------------------------------------
Total:                                             11407.325 100.0%

Memory usage: 1.33 GiB
Date: Wed Mar 22 23:39:01 2023
