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

User:   lacmarco@node026.cluster
Date:   Fri Mar 24 12:12:09 2023
Arch:   x86_64
Pid:    57316
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.79 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Pd             Pd        
                   Au             Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PAu            PAu                
          Pd             Pd             Au        
                   Pd     Pd      Au              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Au             Au             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     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 Au     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 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    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 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 Au     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 Au     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 Au     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 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:16:03  -177.215514
iter:   2 12:17:18  -166.172730  -1.31  -1.21
iter:   3 12:18:33  -162.304553  -1.55  -1.27
iter:   4 12:19:49  -201.478261  -0.68  -1.30
iter:   5 12:21:05  -154.765224  -0.80  -1.28
iter:   6 12:22:20  -143.644596  -1.80  -1.76
iter:   7 12:23:37  -139.707947  -2.10  -1.82
iter:   8 12:24:52  -139.278216  -1.97  -1.86
iter:   9 12:26:08  -137.939010  -2.71  -1.90
iter:  10 12:27:23  -137.616682  -2.61  -1.97
iter:  11 12:28:39  -137.583021c -2.70  -2.11
iter:  12 12:29:55  -137.516537c -2.96  -2.20
iter:  13 12:31:10  -137.304064c -3.38  -2.28
iter:  14 12:32:26  -137.128985  -2.99  -2.38
iter:  15 12:33:41  -137.115259c -3.50  -2.58
iter:  16 12:34:57  -137.119041c -4.09  -2.72
iter:  17 12:36:13  -137.094741c -4.08  -2.73
iter:  18 12:37:28  -137.086025c -3.98  -2.90
iter:  19 12:38:44  -137.085369c -4.50  -3.10
iter:  20 12:40:00  -137.085072c -5.08  -3.23
iter:  21 12:41:16  -137.083964c -5.32  -3.28
iter:  22 12:42:32  -137.083645c -5.27  -3.35
iter:  23 12:43:49  -137.083783c -5.40  -3.44
iter:  24 12:45:04  -137.083243c -5.74  -3.50
iter:  25 12:46:20  -137.084738c -5.92  -3.57
iter:  26 12:47:35  -137.083007c -5.55  -3.51
iter:  27 12:48:51  -137.082736c -6.05  -3.75
iter:  28 12:50:08  -137.082711c -6.23  -3.88
iter:  29 12:51:23  -137.082683c -6.78  -4.11c
iter:  30 12:52:40  -137.082700c -6.76  -4.21c
iter:  31 12:53:57  -137.082954c -6.82  -4.23c
iter:  32 12:55:09  -137.082749c -6.84  -4.14c
iter:  33 12:56:18  -137.082774c -7.43c -4.52c

Converged after 33 iterations.

Dipole moment: (-155.823120, 2.019871, -0.014528) |e|*Ang

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

Kinetic:       -225.127392
Potential:      +25.131086
External:        +0.000000
XC:             +67.675827
Entropy (-ST):   -2.590393
Local:           -3.467098
--------------------------
Free energy:   -138.377971
Extrapolated:  -137.082774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.34151    1.46766
  0   358     -0.32372    1.39534
  0   359     -0.30849    1.32922
  0   360     -0.27746    1.18467

  1   357     -0.29156    1.25178
  1   358     -0.26927    1.14485
  1   359     -0.25007    1.04985
  1   360     -0.22883    0.94374


Fermi level: -0.24010

No gap

Forces in eV/Ang:
  0 Pd    0.16158   -0.00759    0.30942
  1 Pd    0.13114   -0.12763    0.33346
  2 Pd   -0.06501   -0.05957   -0.02289
  3 Pd   -0.03324    0.18600   -0.05969
  4 Au   -0.03678    0.03587   -0.61273
  5 Pd   -0.05802    0.19382   -0.29264
  6 Pd   -0.08700    0.00871   -0.23814
  7 Pd   -0.07504    0.02654   -0.06381
  8 Pd    0.26576   -0.10697   -0.05418
  9 Au   -0.12663    0.07657    0.10896
 10 Pd   -0.00291   -0.00425    0.11615
 11 Pd    0.11789    0.15968    0.09961
 12 Pd   -0.18731   -0.04675    0.02941
 13 Pd    0.14247   -0.00060   -0.04653
 14 Pd   -0.15986    0.11975    0.06356
 15 Pd    0.00496    0.07718   -0.19053
 16 Au    0.20288    0.10234    0.11779
 17 Pd    0.24561   -0.06382   -0.05137
 18 Pd    0.14298    0.09290    0.25178
 19 Pd   -0.01202   -0.09710    0.34874
 20 Pd   -0.03434    0.13199   -0.01932
 21 Pd   -0.09791   -0.00342    0.01250
 22 Pd   -0.06921    0.06848   -0.18485
 23 Pd    0.03085    0.01612   -0.28191
 24 Pd    0.03690   -0.16368    0.30670
 25 Pd    0.16449   -0.12171    0.09610
 26 Pd   -0.18755   -0.00663   -0.06575
 27 Pd    0.04580    0.07433   -0.02959
 28 Au   -0.19465    0.15840   -0.89459
 29 Pd   -0.23246    0.03840   -0.31329
 30 Au    0.32414    0.19737   -0.03897
 31 Au   -0.06184   -0.27413   -0.26235
 32 Pd    0.05959   -0.18585    0.08131
 33 Pd    0.18301   -0.12971    0.21853
 34 Pd   -0.23858   -0.05613    0.20640
 35 Pd   -0.10407    0.09332    0.22700
 36 Pd    0.20646    0.03106    0.14121
 37 Au   -0.07694   -0.08708    0.17029
 38 Pd   -0.04407    0.04583   -0.38213
 39 Pd   -0.19929    0.08214   -0.10703
 40 Pd    0.02034   -0.17525    0.07213
 41 Au   -0.03630   -0.20245    0.12029
 42 Pd   -0.00197   -0.10074    0.39127
 43 Pd    0.05856   -0.04017    0.28741
 44 Au   -0.20468   -0.04502    0.39624
 45 Au   -0.00228    0.20099    0.39025
 46 Pd    0.09273   -0.07448   -0.36936
 47 Pd   -0.00991   -0.03674   -0.28303

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297043   -0.000759   10.030942    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089186    2.185882   10.033346    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581605    4.024892   10.817098    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789597    1.850804   10.813417    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.277208    3.667995   11.577500    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479897    1.485146   11.609509    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964965    3.298839   12.434346    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170975    1.101977   12.451778    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717089    2.920830   13.272129    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.882665    0.740539   13.288442    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383002    2.564661   14.108548    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599896    0.382409   14.106894    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057341    2.193970   14.919261    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295133   -0.000060   14.911667    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776934    1.844179   15.742063    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588603    4.038567   15.716653    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.505987    1.475997   16.566872    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305447    3.658026   16.549956    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192777    1.108612   17.399658    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972463    3.288258   17.409354    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891894    0.746081   18.191934    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680722    2.931185   18.195116    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581185    0.373289   18.994768    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386378    2.566698   18.985062    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874949    4.380922   10.030670    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682893    6.583764   10.009610    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.159724    8.427477   10.812812    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387873    6.236927   10.816428    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.851793    8.077538   11.549314    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052826    5.866893   11.607444    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.596452    7.714995   12.454263    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.762667    5.469199   12.431924    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286845    7.310231   13.285678    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504001    5.117200   13.299400    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.949807    6.956763   14.117573    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168072    4.773063   14.119633    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.687091    6.599041   14.930441    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.863565    4.388582   14.933349    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378886    6.234077   15.697493    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158550    8.436353   15.725003    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.078106    5.845529   16.562306    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.867628    8.041453   16.567122    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768654    5.486539   17.413606    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.569893    7.691240   17.403221    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.465231    5.125670   18.233491    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280658    7.348916   18.232891    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.187752    4.756283   18.976317    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.972674    6.958702   18.984949    ( 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 12:58:03  -141.419897  -1.55
iter:   2 12:59:14  -141.657140  -1.87  -1.97
iter:   3 13:00:26  -140.940997  -2.21  -2.01
iter:   4 13:01:42  -137.806026  -2.74  -1.97
iter:   5 13:03:07  -137.575260  -3.31  -2.43
iter:   6 13:04:32  -137.443911  -3.54  -2.52
iter:   7 13:05:54  -137.415499c -4.12  -2.71
iter:   8 13:07:16  -137.399047c -3.72  -2.83
iter:   9 13:08:33  -137.391000c -4.27  -2.96
iter:  10 13:09:54  -137.389884c -4.72  -3.09
iter:  11 13:11:16  -137.404768c -4.65  -3.16
iter:  12 13:12:42  -137.389006c -4.77  -3.01
iter:  13 13:14:06  -137.387933c -5.05  -3.32
iter:  14 13:15:28  -137.387949c -5.25  -3.43
iter:  15 13:16:52  -137.387087c -5.57  -3.56
iter:  16 13:18:15  -137.386933c -5.47  -3.70
iter:  17 13:19:38  -137.386898c -5.74  -3.86
iter:  18 13:21:01  -137.387030c -6.06  -3.75
iter:  19 13:22:24  -137.386528c -6.38  -3.85
iter:  20 13:23:48  -137.386486c -6.61  -4.06c
iter:  21 13:25:10  -137.386335c -6.51  -4.11c
iter:  22 13:26:37  -137.386322c -6.82  -4.25c
iter:  23 13:28:01  -137.386241c -7.11  -4.33c
iter:  24 13:29:23  -137.386342c -7.36  -4.38c
iter:  25 13:30:47  -137.386284c -7.22  -4.32c
iter:  26 13:32:09  -137.386313c -7.44c -4.49c

Converged after 26 iterations.

Dipole moment: (-152.835782, 2.608870, -0.014334) |e|*Ang

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

Kinetic:       -232.713003
Potential:      +31.490628
External:        +0.000000
XC:             +68.591543
Entropy (-ST):   -2.583484
Local:           -3.463740
--------------------------
Free energy:   -138.678055
Extrapolated:  -137.386313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.34920    1.46088
  0   358     -0.33049    1.38413
  0   359     -0.31244    1.30462
  0   360     -0.28763    1.18828

  1   357     -0.29877    1.24140
  1   358     -0.27439    1.12373
  1   359     -0.25716    1.03821
  1   360     -0.23590    0.93202


Fermi level: -0.24952

No gap

Forces in eV/Ang:
  0 Pd    0.09047    0.01443    0.09786
  1 Pd    0.10349   -0.12706    0.11110
  2 Pd    0.04603   -0.00198   -0.04450
  3 Pd   -0.01422    0.06189   -0.01161
  4 Au   -0.06721    0.05612   -0.30145
  5 Pd   -0.03938    0.06188   -0.18910
  6 Pd   -0.13313    0.04573    0.09512
  7 Pd   -0.04400    0.13016    0.06725
  8 Pd    0.06011   -0.05802   -0.00517
  9 Au    0.06058   -0.01568   -0.05574
 10 Pd    0.08733    0.01048   -0.06903
 11 Pd   -0.01392   -0.06154   -0.05291
 12 Pd   -0.08783    0.03547   -0.00729
 13 Pd    0.03146    0.03805    0.06673
 14 Pd   -0.01860   -0.00608    0.06332
 15 Pd    0.01876    0.04023    0.05064
 16 Au    0.02753   -0.03770   -0.02198
 17 Pd    0.03023    0.05408   -0.01485
 18 Pd    0.10267    0.00476    0.19388
 19 Pd    0.03616   -0.06918    0.25834
 20 Pd   -0.00100    0.05341   -0.00969
 21 Pd   -0.05050   -0.00327   -0.01398
 22 Pd   -0.07161    0.06324   -0.11225
 23 Pd    0.03447    0.03792   -0.13299
 24 Pd   -0.00600   -0.10612    0.04167
 25 Pd    0.16145   -0.08692    0.07077
 26 Pd   -0.08610    0.00251    0.00852
 27 Pd   -0.00942   -0.01671   -0.02125
 28 Au   -0.02655    0.02422   -0.36061
 29 Pd   -0.09337    0.04871   -0.15154
 30 Au   -0.18408   -0.03256    0.07104
 31 Au   -0.03472    0.18049    0.15142
 32 Pd    0.08739   -0.05426   -0.05306
 33 Pd    0.04314   -0.07469   -0.07747
 34 Pd    0.06579    0.00303   -0.09591
 35 Pd    0.01255   -0.08608   -0.05661
 36 Pd   -0.02524    0.01956   -0.02522
 37 Au   -0.00002   -0.01576   -0.00543
 38 Pd    0.00582    0.02889    0.15261
 39 Pd   -0.08719   -0.00485    0.09828
 40 Pd   -0.07034   -0.02644    0.06071
 41 Au    0.02524    0.00156   -0.07844
 42 Pd    0.02164   -0.10898    0.24131
 43 Pd    0.09368   -0.02973    0.17844
 44 Au   -0.01359    0.02540    0.12046
 45 Au   -0.05558    0.03074    0.13824
 46 Pd    0.01919   -0.02733   -0.22810
 47 Pd   -0.03103   -0.02342   -0.11462

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314126    0.000945   10.053541    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107085    2.164928   10.058457    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585792    4.022804   10.810427    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786672    1.864799   10.810034    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267065    3.676623   11.518305    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472839    1.499379   11.575182    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944440    3.305241   12.439822    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162775    1.120253   12.458849    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.733286    2.909772   13.269778    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.886918    0.740777   13.284297    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394630    2.565937   14.102840    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601635    0.379038   14.102843    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.039825    2.197298   14.919183    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303714    0.005027   14.919197    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769546    1.847027   15.752503    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591272    4.046326   15.717619    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.515888    1.474071   16.567527    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317019    3.663330   16.546392    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210929    1.112094   17.433376    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976948    3.276005   17.454687    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890709    0.757285   18.190043    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670951    2.930641   18.193623    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569459    0.383869   18.974051    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391946    2.572279   18.958593    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875273    4.361676   10.045646    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.709589    6.568378   10.022047    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.142433    8.427610   10.811943    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388010    6.236960   10.812672    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.842275    8.085635   11.473556    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.033186    5.874604   11.577526    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.581670    7.716666   12.462603    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.756117    5.485028   12.444214    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.300393    7.297265   13.281047    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.515389    5.103210   13.295692    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.951334    6.955452   14.111021    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166571    4.764368   14.118984    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.690021    6.602616   14.931377    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.861208    4.383802   14.937831    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378318    6.239356   15.706277    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.140754    8.438215   15.734915    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.069290    5.836619   16.572659    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.869904    8.035468   16.560278    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771497    5.468835   17.457956    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584254    7.686022   17.435957    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.457145    5.127700   18.261778    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.273130    7.359191   18.263380    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.193164    4.750337   18.934410    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.968208    6.954435   18.960910    ( 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 13:34:07  -140.417497  -1.76
iter:   2 13:35:20  -144.308934  -1.83  -2.02
iter:   3 13:36:32  -140.501076  -2.17  -1.91
iter:   4 13:37:39  -137.704720  -2.87  -2.08
iter:   5 13:38:50  -137.574550  -3.33  -2.63
iter:   6 13:40:03  -137.530346c -3.86  -2.71
iter:   7 13:41:15  -137.516695c -4.15  -2.92
iter:   8 13:42:20  -137.511773c -4.08  -3.03
iter:   9 13:43:21  -137.511928c -4.74  -3.17
iter:  10 13:44:23  -137.508914c -5.00  -3.20
iter:  11 13:45:18  -137.507995c -5.01  -3.33
iter:  12 13:46:19  -137.507636c -5.00  -3.49
iter:  13 13:47:20  -137.507619c -5.66  -3.59
iter:  14 13:48:20  -137.507367c -5.83  -3.71
iter:  15 13:49:20  -137.507239c -5.71  -3.75
iter:  16 13:50:16  -137.507436c -5.97  -3.86
iter:  17 13:51:17  -137.507136c -6.21  -3.91
iter:  18 13:52:18  -137.506989c -6.71  -4.12c
iter:  19 13:53:19  -137.507096c -6.61  -4.19c
iter:  20 13:54:15  -137.506934c -6.79  -4.19c
iter:  21 13:55:15  -137.506933c -7.06  -4.37c
iter:  22 13:56:16  -137.506983c -7.27  -4.44c
iter:  23 13:57:34  -137.506941c -7.42c -4.37c

Converged after 23 iterations.

Dipole moment: (-151.438836, 2.649188, -0.012626) |e|*Ang

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

Kinetic:       -235.489758
Potential:      +33.622019
External:        +0.000000
XC:             +69.118571
Entropy (-ST):   -2.570776
Local:           -3.472385
--------------------------
Free energy:   -138.792329
Extrapolated:  -137.506941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.35719    1.45304
  0   358     -0.33975    1.38108
  0   359     -0.31874    1.28792
  0   360     -0.29950    1.19743

  1   357     -0.30712    1.23376
  1   358     -0.28214    1.11279
  1   359     -0.26324    1.01877
  1   360     -0.24517    0.92857


Fermi level: -0.25948

No gap

Forces in eV/Ang:
  0 Pd   -0.01028   -0.00320    0.02571
  1 Pd    0.05374   -0.06592   -0.02500
  2 Pd   -0.04147    0.05255   -0.02150
  3 Pd    0.00736   -0.01582    0.02729
  4 Au    0.00534    0.00192   -0.14435
  5 Pd   -0.00173   -0.05475   -0.07740
  6 Pd   -0.02358    0.08538    0.14841
  7 Pd   -0.05774    0.00415    0.10669
  8 Pd   -0.05959    0.03847    0.01782
  9 Au    0.04100   -0.02708   -0.02713
 10 Pd   -0.00967   -0.00086   -0.09123
 11 Pd   -0.03397   -0.04012   -0.09220
 12 Pd    0.08636    0.00394    0.07254
 13 Pd   -0.03539   -0.01943    0.05180
 14 Pd    0.00744   -0.03998   -0.02898
 15 Pd    0.02109    0.00260    0.07836
 16 Au    0.00684   -0.04534   -0.13023
 17 Pd   -0.08197   -0.00611   -0.05951
 18 Pd   -0.00310    0.01019    0.08232
 19 Pd    0.03851    0.00178    0.04972
 20 Pd    0.02830   -0.06557    0.03704
 21 Pd    0.04581   -0.00336    0.00829
 22 Pd   -0.04962    0.03074   -0.04041
 23 Pd    0.00964    0.03307   -0.01456
 24 Pd    0.00499    0.00930    0.02751
 25 Pd    0.09156   -0.06643    0.02102
 26 Pd    0.02221   -0.00331    0.03999
 27 Pd   -0.05483    0.01245   -0.01312
 28 Au    0.00235   -0.00144   -0.15817
 29 Pd    0.05662    0.00677   -0.05984
 30 Au   -0.07741    0.01552    0.06777
 31 Au   -0.05001    0.06016    0.07439
 32 Pd   -0.04558    0.04090   -0.01558
 33 Pd   -0.01875    0.02243   -0.07880
 34 Pd    0.04172    0.02203   -0.09461
 35 Pd    0.02980   -0.01290   -0.11632
 36 Pd   -0.02299   -0.02000    0.07047
 37 Au    0.01811    0.00134    0.08137
 38 Pd    0.00272   -0.00339    0.14691
 39 Pd    0.05256   -0.02475    0.05060
 40 Pd    0.03922    0.06564   -0.12233
 41 Au    0.03683   -0.01908   -0.11020
 42 Pd   -0.02135   -0.01319    0.03373
 43 Pd   -0.01861    0.01049    0.05140
 44 Au    0.03779    0.01088    0.04177
 45 Au   -0.00841   -0.01878    0.08890
 46 Pd   -0.03872    0.01073    0.01748
 47 Pd   -0.02982    0.02243   -0.00295

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319066    0.000864   10.066349    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120152    2.149560   10.065618    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580665    4.028357   10.805686    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786483    1.868548   10.811987    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.264761    3.679477   11.477210    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470130    1.498239   11.552941    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935167    3.318020   12.457496    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152311    1.125699   12.473664    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732897    2.910668   13.270830    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891738    0.738270   13.281085    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396255    2.566093   14.091017    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599121    0.374961   14.091106    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.044320    2.198067   14.928927    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303034    0.003776   14.927225    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766689    1.844035   15.752147    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594735    4.049559   15.725670    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.521755    1.468972   16.552264    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312320    3.663080   16.537152    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216838    1.115432   17.455599    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982914    3.271968   17.476791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893657    0.753222   18.194132    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673232    2.930027   18.194478    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559236    0.391350   18.961343    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394971    2.578163   18.946598    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876456    4.356040   10.056744    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.730173    6.554412   10.029072    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.138668    8.427133   10.816098    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381503    6.239497   10.809666    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.837795    8.089429   11.423046    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.032738    5.877888   11.558412    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.571926    7.721528   12.472997    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.747231    5.493415   12.453703    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298615    7.297026   13.278868    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.518068    5.101012   13.287241    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.954184    6.957287   14.099659    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168775    4.761667   14.106541    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.690319    6.601302   14.942485    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.862016    4.381705   14.951599    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377986    6.240804   15.722812    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.140650    8.436487   15.742640    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.072415    5.840734   16.560288    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.874801    8.029001   16.545762    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769418    5.461447   17.478264    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586163    7.685579   17.454365    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.457493    5.129065   18.279163    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.270125    7.361809   18.287353    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.190644    4.749320   18.921622    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.963102    6.955820   18.951015    ( 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 13:59:33  -138.145479  -2.30
iter:   2 14:00:51  -138.938673  -2.48  -2.35
iter:   3 14:02:10  -138.473192  -2.86  -2.26
iter:   4 14:03:27  -137.584768  -3.46  -2.28
iter:   5 14:04:45  -137.565358  -4.23  -2.97
iter:   6 14:06:03  -137.561384c -4.38  -3.12
iter:   7 14:07:22  -137.557171c -4.55  -3.22
iter:   8 14:08:40  -137.557219c -4.96  -3.42
iter:   9 14:09:56  -137.556131c -5.32  -3.51
iter:  10 14:11:13  -137.560613c -5.24  -3.58
iter:  11 14:12:30  -137.555548c -5.43  -3.37
iter:  12 14:13:49  -137.555438c -5.84  -3.79
iter:  13 14:15:07  -137.555507c -6.10  -3.95
iter:  14 14:16:25  -137.555456c -6.24  -4.08c
iter:  15 14:17:44  -137.555520c -6.39  -4.19c
iter:  16 14:19:02  -137.555397c -6.70  -4.24c
iter:  17 14:20:20  -137.555503c -6.93  -4.21c
iter:  18 14:21:38  -137.555435c -7.16  -4.23c
iter:  19 14:22:56  -137.555378c -7.13  -4.42c
iter:  20 14:24:14  -137.555358c -7.29  -4.52c
iter:  21 14:25:33  -137.555396c -7.63c -4.66c

Converged after 21 iterations.

Dipole moment: (-151.092148, 2.662513, -0.011810) |e|*Ang

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

Kinetic:       -237.711159
Potential:      +35.396973
External:        +0.000000
XC:             +69.496144
Entropy (-ST):   -2.559918
Local:           -3.457396
--------------------------
Free energy:   -138.835355
Extrapolated:  -137.555396

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36435    1.44750
  0   358     -0.34835    1.38127
  0   359     -0.32554    1.27981
  0   360     -0.31040    1.20870

  1   357     -0.31437    1.22758
  1   358     -0.29028    1.11076
  1   359     -0.27122    1.01590
  1   360     -0.25196    0.91978


Fermi level: -0.26804

No gap

Forces in eV/Ang:
  0 Pd   -0.03096   -0.00709   -0.00515
  1 Pd    0.02592   -0.01422   -0.01015
  2 Pd   -0.04006   -0.00217    0.01321
  3 Pd    0.00375   -0.00237    0.03620
  4 Au    0.03111   -0.03233   -0.05080
  5 Pd   -0.00550   -0.02208   -0.01868
  6 Pd   -0.00501   -0.00095    0.06362
  7 Pd    0.00893    0.00988    0.05779
  8 Pd   -0.05216    0.05522    0.01705
  9 Au   -0.00513   -0.01249   -0.02000
 10 Pd   -0.02855    0.02250   -0.08681
 11 Pd   -0.03768   -0.00550   -0.09252
 12 Pd    0.05240   -0.02574    0.07018
 13 Pd   -0.00314   -0.03154    0.05424
 14 Pd    0.04890   -0.04212   -0.01698
 15 Pd    0.01542   -0.01417    0.03409
 16 Au   -0.02707   -0.02769   -0.06969
 17 Pd   -0.03239    0.00906   -0.05319
 18 Pd   -0.02529   -0.00976    0.01808
 19 Pd    0.00155    0.02327   -0.00895
 20 Pd    0.02537   -0.06691    0.02175
 21 Pd    0.06897   -0.01465   -0.00195
 22 Pd   -0.00814    0.01066   -0.02626
 23 Pd   -0.01959   -0.00346    0.00982
 24 Pd   -0.00506    0.02753    0.01007
 25 Pd    0.00995   -0.01387   -0.00433
 26 Pd    0.02042   -0.01204    0.03490
 27 Pd    0.00162    0.02133    0.00999
 28 Au    0.05332   -0.04395   -0.05966
 29 Pd    0.03621    0.00305   -0.01842
 30 Au   -0.05532   -0.01907    0.03251
 31 Au   -0.00509    0.04280    0.04715
 32 Pd   -0.05147    0.03306    0.03269
 33 Pd   -0.02382    0.03551   -0.01458
 34 Pd    0.00520    0.01670   -0.09996
 35 Pd   -0.02019    0.02651   -0.07880
 36 Pd    0.01526   -0.04573    0.03855
 37 Au    0.04264    0.02362    0.06306
 38 Pd    0.01703   -0.01206    0.06402
 39 Pd    0.03696   -0.02779    0.02321
 40 Pd   -0.00855    0.03690   -0.06895
 41 Au    0.02748    0.01637   -0.03804
 42 Pd   -0.00574    0.02595   -0.00447
 43 Pd   -0.03524    0.01792    0.02285
 44 Au    0.01483    0.02442    0.01074
 45 Au   -0.00210   -0.02399    0.03165
 46 Pd   -0.02337    0.03210    0.03947
 47 Pd   -0.01081    0.02172    0.01159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.318372   -0.000131   10.073459    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.130797    2.139757   10.070651    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572928    4.029136   10.805503    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786525    1.871799   10.817601    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267679    3.676361   11.447216    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467376    1.496984   11.538052    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928900    3.322440   12.472178    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149299    1.131027   12.487657    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727711    2.917881   13.273296    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.892175    0.735975   13.277083    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393494    2.569808   14.073762    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593229    0.373338   14.073071    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051038    2.194355   14.943063    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304019   -0.001022   14.938767    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771908    1.837431   15.750836    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598522    4.049542   15.732567    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.521383    1.463400   16.537386    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308354    3.664683   16.525334    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217348    1.115758   17.470108    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985372    3.272583   17.488777    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898233    0.743362   18.198480    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683218    2.927454   18.194327    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553247    0.396786   18.950163    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.393556    2.580072   18.940188    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876240    4.355737   10.064896    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.741683    6.545724   10.032355    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.137891    8.425070   10.822410    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380067    6.244015   10.809777    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.842810    8.085342   11.385552    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.034953    5.880396   11.544873    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.560357    7.721187   12.481946    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.742729    5.502979   12.463958    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291755    7.299781   13.283293    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.517313    5.103749   13.283149    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.954778    6.960034   14.080845    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165539    4.764579   14.091498    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.694216    6.594246   14.952733    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.868327    4.383828   14.967051    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380281    6.240151   15.736827    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.143461    8.432217   15.749140    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071141    5.845897   16.547216    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.880663    8.027937   16.535296    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768192    5.460868   17.490534    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583051    7.687494   17.468564    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.457983    5.133314   18.291228    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.268059    7.360982   18.304896    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.187280    4.753041   18.917507    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.959327    6.959003   18.945773    ( 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 14:27:25  -137.804816  -2.45
iter:   2 14:28:36  -137.856973  -2.92  -2.56
iter:   3 14:29:47  -137.826278c -3.42  -2.58
iter:   4 14:30:57  -137.592157c -3.91  -2.54
iter:   5 14:32:04  -137.582939c -4.58  -3.10
iter:   6 14:33:14  -137.581015c -4.56  -3.23
iter:   7 14:34:37  -137.579309c -4.92  -3.37
iter:   8 14:36:06  -137.579069c -5.14  -3.49
iter:   9 14:37:31  -137.578415c -5.36  -3.61
iter:  10 14:38:55  -137.578397c -5.44  -3.79
iter:  11 14:40:19  -137.578535c -5.89  -3.79
iter:  12 14:41:43  -137.578179c -6.17  -3.85
iter:  13 14:43:08  -137.578087c -6.45  -4.07c
iter:  14 14:44:33  -137.578220c -6.36  -4.13c
iter:  15 14:45:57  -137.578122c -6.61  -4.28c
iter:  16 14:47:26  -137.578148c -6.96  -4.41c
iter:  17 14:48:51  -137.578301c -7.04  -4.44c
iter:  18 14:50:17  -137.578133c -7.24  -4.21c
iter:  19 14:51:43  -137.578097c -7.35  -4.57c
iter:  20 14:53:09  -137.578137c -7.67c -4.66c

Converged after 20 iterations.

Dipole moment: (-151.374555, 2.708941, -0.011569) |e|*Ang

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

Kinetic:       -238.876255
Potential:      +36.304598
External:        +0.000000
XC:             +69.723059
Entropy (-ST):   -2.553700
Local:           -3.452688
--------------------------
Free energy:   -138.854986
Extrapolated:  -137.578137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37003    1.44274
  0   358     -0.35534    1.38181
  0   359     -0.33193    1.27764
  0   360     -0.31860    1.21509

  1   357     -0.31992    1.22133
  1   358     -0.29710    1.11053
  1   359     -0.27864    1.01866
  1   360     -0.25730    0.91220


Fermi level: -0.27490

No gap

Forces in eV/Ang:
  0 Pd   -0.02482    0.00006    0.00653
  1 Pd    0.00633    0.00262   -0.00822
  2 Pd    0.00156   -0.01230    0.03229
  3 Pd    0.00310   -0.01790    0.02784
  4 Au    0.00243   -0.00617   -0.00687
  5 Pd    0.00225   -0.00357    0.00392
  6 Pd    0.02337   -0.00977    0.01681
  7 Pd    0.00756   -0.03088    0.00217
  8 Pd   -0.04004    0.03847    0.01266
  9 Au   -0.01533    0.00033   -0.00578
 10 Pd   -0.01745    0.00492   -0.03124
 11 Pd   -0.01272    0.00955   -0.04672
 12 Pd    0.01516   -0.00257    0.04244
 13 Pd   -0.01522   -0.00955    0.01708
 14 Pd    0.02346   -0.01160   -0.00170
 15 Pd    0.01976   -0.02207    0.01116
 16 Au    0.00952    0.01150   -0.03819
 17 Pd    0.00043   -0.00848   -0.00835
 18 Pd   -0.02319   -0.00754   -0.00446
 19 Pd    0.00154    0.00538   -0.02390
 20 Pd   -0.00332   -0.00573   -0.00760
 21 Pd    0.01927    0.00141   -0.01526
 22 Pd    0.02279   -0.00952    0.00890
 23 Pd   -0.01323   -0.01184   -0.00340
 24 Pd   -0.01377    0.03004    0.01144
 25 Pd   -0.01652    0.00069   -0.03361
 26 Pd    0.01527   -0.00675    0.02045
 27 Pd    0.02170   -0.00381    0.02960
 28 Au    0.02298   -0.01256   -0.01865
 29 Pd    0.00488   -0.01026   -0.00286
 30 Au    0.02571    0.00785   -0.00597
 31 Au    0.00461   -0.02609   -0.00185
 32 Pd   -0.04192    0.02580    0.02753
 33 Pd   -0.01231    0.01999   -0.00155
 34 Pd   -0.01074    0.00977   -0.03017
 35 Pd    0.00118    0.01262   -0.02604
 36 Pd    0.01658   -0.00558    0.02271
 37 Au   -0.01057    0.01015    0.01918
 38 Pd    0.00295   -0.01220    0.01842
 39 Pd    0.03141   -0.01225    0.00868
 40 Pd   -0.00172    0.01201   -0.01402
 41 Au   -0.00112   -0.01558   -0.03050
 42 Pd   -0.00199    0.02670   -0.00508
 43 Pd   -0.01989    0.01348    0.01274
 44 Au   -0.00545    0.01276   -0.00256
 45 Au   -0.01395    0.00012   -0.00198
 46 Pd   -0.00410    0.01547    0.02181
 47 Pd    0.01066    0.00358    0.00742

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315514   -0.000247   10.076279    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.134308    2.137362   10.071015    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571758    4.027940   10.809280    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786887    1.870356   10.822220    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.268184    3.675326   11.438619    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466962    1.496394   11.534509    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.930006    3.322639   12.478053    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149190    1.128648   12.491242    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721746    2.923960   13.275400    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.890743    0.735429   13.275273    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391143    2.571130   14.065971    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590370    0.373835   14.063220    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054114    2.193554   14.951341    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302255   -0.003002   14.943551    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775712    1.834598   15.750568    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601927    4.046944   15.735789    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.522800    1.463527   16.529132    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307530    3.664074   16.521794    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214998    1.114963   17.473549    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986376    3.273014   17.489458    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898735    0.740875   18.198402    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687389    2.927154   18.192322    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554492    0.397008   18.948524    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391842    2.579252   18.937793    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874446    4.359011   10.068264    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.742908    6.543471   10.029101    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.139341    8.423836   10.826365    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382284    6.244327   10.813415    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.846435    8.083195   11.373657    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.035719    5.879802   11.540962    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.560479    7.722147   12.483427    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.742075    5.502372   12.466527    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285379    7.303454   13.287292    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.515786    5.106497   13.281528    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.953944    6.961878   14.072810    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165308    4.766257   14.084731    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.696864    6.592304   14.957751    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.868128    4.385394   14.972685    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381083    6.238611   15.743003    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.147763    8.429779   15.752090    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.070578    5.848489   16.542808    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.881843    8.025567   16.528631    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.767712    5.463556   17.493533    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580334    7.689454   17.473934    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.457419    5.135855   18.293973    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.265590    7.360987   18.309006    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.186092    4.755570   18.918425    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.959726    6.960007   18.945123    ( 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 14:55:16  -137.596602  -3.19
iter:   2 14:56:40  -137.641563  -3.95  -3.14
iter:   3 14:58:03  -137.608318c -4.24  -2.86
iter:   4 14:59:28  -137.582806c -4.91  -3.01
iter:   5 15:00:50  -137.583117c -5.26  -3.57
iter:   6 15:02:08  -137.582430c -5.52  -3.64
iter:   7 15:03:22  -137.582470c -5.57  -3.74
iter:   8 15:04:34  -137.582614c -5.86  -3.88
iter:   9 15:05:56  -137.582885c -6.11  -4.01c
iter:  10 15:07:18  -137.582408c -6.25  -3.78
iter:  11 15:08:40  -137.582419c -6.40  -4.14c
iter:  12 15:10:04  -137.582267c -6.74  -4.30c
iter:  13 15:11:28  -137.582323c -7.16  -4.39c
iter:  14 15:12:50  -137.582314c -7.28  -4.44c
iter:  15 15:14:12  -137.582296c -7.08  -4.54c
iter:  16 15:15:28  -137.582281c -7.32  -4.28c
iter:  17 15:16:34  -137.582296c -7.82c -4.77c

Converged after 17 iterations.

Dipole moment: (-151.568954, 2.699107, -0.012266) |e|*Ang

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

Kinetic:       -239.312180
Potential:      +36.673439
External:        +0.000000
XC:             +69.788166
Entropy (-ST):   -2.552810
Local:           -3.455316
--------------------------
Free energy:   -138.858701
Extrapolated:  -137.582296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37118    1.44077
  0   358     -0.35741    1.38364
  0   359     -0.33378    1.27862
  0   360     -0.32070    1.21724

  1   357     -0.32110    1.21916
  1   358     -0.29883    1.11094
  1   359     -0.28070    1.02078
  1   360     -0.25849    0.90998


Fermi level: -0.27655

No gap

Forces in eV/Ang:
  0 Pd   -0.00367   -0.00270   -0.00303
  1 Pd    0.00476    0.00123    0.00155
  2 Pd   -0.00426   -0.00461    0.01874
  3 Pd   -0.00132   -0.00090    0.00745
  4 Au    0.01327   -0.01520    0.01904
  5 Pd   -0.00017    0.00500    0.01303
  6 Pd   -0.00269   -0.01812    0.00023
  7 Pd    0.00825    0.00170    0.00165
  8 Pd   -0.01514    0.00986    0.01934
  9 Au   -0.00894    0.00060    0.01537
 10 Pd    0.00554    0.00708   -0.02314
 11 Pd   -0.00658    0.00818   -0.03092
 12 Pd   -0.00871   -0.00885    0.00920
 13 Pd    0.00282    0.00144    0.00666
 14 Pd    0.00947   -0.00200   -0.00621
 15 Pd    0.00809   -0.00068   -0.00605
 16 Au   -0.00033   -0.00191   -0.00422
 17 Pd    0.01700    0.00355    0.00636
 18 Pd   -0.00971   -0.00529   -0.00775
 19 Pd   -0.00637    0.00452   -0.01157
 20 Pd   -0.00021    0.00153   -0.01153
 21 Pd    0.00398    0.00168   -0.01128
 22 Pd    0.01618   -0.00782   -0.00839
 23 Pd   -0.01022   -0.00383   -0.00830
 24 Pd   -0.00533    0.00727    0.00495
 25 Pd   -0.00207   -0.00729   -0.01901
 26 Pd    0.00125   -0.00515    0.00254
 27 Pd    0.00413    0.00411    0.01704
 28 Au    0.01158   -0.01178    0.00504
 29 Pd   -0.00061   -0.00384    0.01061
 30 Au    0.00390   -0.01009   -0.01266
 31 Au    0.01240    0.00212   -0.00856
 32 Pd   -0.00977    0.00672    0.03292
 33 Pd    0.00118    0.00385    0.01888
 34 Pd   -0.00939    0.00171   -0.02385
 35 Pd   -0.00887    0.00187   -0.00554
 36 Pd    0.01318   -0.00203   -0.00260
 37 Au   -0.00835    0.00782    0.00757
 38 Pd    0.00296   -0.00766    0.00242
 39 Pd    0.00034   -0.00188    0.00041
 40 Pd   -0.01345   -0.00334    0.01270
 41 Au    0.00251    0.00418    0.00131
 42 Pd    0.00176    0.01148   -0.00093
 43 Pd   -0.01364    0.01321    0.00629
 44 Au   -0.00386   -0.00336    0.00002
 45 Au    0.00061    0.00669   -0.00752
 46 Pd    0.00084    0.00521    0.00017
 47 Pd    0.00541    0.00674   -0.00454

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.183    34.183   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    134.510   134.510   1.2% |
Hamiltonian:                                25.242     0.159   0.0% |
 Atomic:                                     3.293     1.935   0.0% |
  XC Correction:                             1.358     1.358   0.0% |
 Calculate atomic Hamiltonians:             15.869    15.869   0.1% |
 Communicate:                                0.100     0.100   0.0% |
 Initialize Hamiltonian:                     0.016     0.016   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 5.749     5.749   0.1% |
LCAO initialization:                       129.442     0.344   0.0% |
 LCAO eigensolver:                           6.869     0.003   0.0% |
  Calculate projections:                     0.063     0.063   0.0% |
  DenseAtomicCorrection:                     0.044     0.044   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.604     0.604   0.0% |
  Potential matrix:                          6.074     6.074   0.1% |
  Sum over cells:                            0.070     0.070   0.0% |
 LCAO to grid:                             120.799   120.799   1.1% |
 Set positions (LCAO WFS):                   1.430     0.299   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.798     0.798   0.0% |
  ST tci:                                    0.264     0.264   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.794     0.794   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               10696.053   645.353   5.8% |-|
 Davidson:                                8706.889  1547.221  14.0% |-----|
  Apply H:                                 903.604   887.776   8.0% |--|
   HMM T:                                   15.828    15.828   0.1% |
  Subspace diag:                          1451.141     0.042   0.0% |
   calc_h_matrix:                         1096.056   235.018   2.1% ||
    Apply H:                               861.037   845.204   7.6% |--|
     HMM T:                                 15.833    15.833   0.1% |
   diagonalize:                             31.689    31.689   0.3% |
   rotate_psi:                             323.354   323.354   2.9% ||
  calc. matrices:                         3375.915  1548.644  14.0% |-----|
   Apply H:                               1827.271  1795.818  16.2% |-----|
    HMM T:                                  31.454    31.454   0.3% |
  diagonalize:                             787.395   787.395   7.1% |--|
  rotate_psi:                              641.613   641.613   5.8% |-|
 Density:                                  865.282     0.008   0.0% |
  Atomic density matrices:                   1.722     1.722   0.0% |
  Mix:                                     335.332   335.332   3.0% ||
  Multipole moments:                         0.119     0.119   0.0% |
  Pseudo density:                          528.101   528.094   4.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              449.769     2.361   0.0% |
  Atomic:                                   55.951    30.721   0.3% |
   XC Correction:                           25.230    25.230   0.2% |
  Calculate atomic Hamiltonians:           275.071   275.071   2.5% ||
  Communicate:                               0.582     0.582   0.0% |
  Poisson:                                   1.129     1.129   0.0% |
  XC 3D grid:                              114.674   114.674   1.0% |
 Orthonormalize:                            28.760     0.003   0.0% |
  calc_s_matrix:                             4.990     4.990   0.0% |
  inverse-cholesky:                          0.528     0.528   0.0% |
  projections:                              16.292    16.292   0.1% |
  rotate_psi_s:                              6.946     6.946   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      64.708    64.708   0.6% |
-------------------------------------------------------------------
Total:                                             11084.973 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 15:16:54 2023
