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

User:   lacmarco@node059.cluster
Date:   Sat Mar 25 14:51:40 2023
Arch:   x86_64
Pid:    67345
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: -8249978.888572

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): 33971, 34027
  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*35*140 grid
  Fine grid: 84*70*280 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*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 172.50 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Au                   
                   PPd                         
              Pd             Pd    Au          
              Pd      Pd     Au                
        Pd             Pd             Au       
                PPd             Pd             
           Au             Pd                   
                   PPd    Pd                   
              Pd    Pd       Pd    Pd          
              Au      Pd     Pd                
        Pd             Au             Pd       
                PPd             Pd             
           Au                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:53:37  -141.053717
iter:   2 14:54:20  -131.663908  -1.31  -1.20
iter:   3 14:55:03  -132.372225  -1.47  -1.27
iter:   4 14:55:46  -148.537640  -0.92  -1.28
iter:   5 14:56:30  -125.808660  -0.70  -1.28
iter:   6 14:57:12  -114.993406  -1.73  -1.69
iter:   7 14:57:55  -111.224219  -1.78  -1.78
iter:   8 14:58:39  -111.079073  -2.37  -1.81
iter:   9 14:59:21  -110.375067  -2.16  -1.89
iter:  10 15:00:04  -109.200089  -2.40  -1.99
iter:  11 15:00:47  -109.018859  -2.90  -2.11
iter:  12 15:01:20  -108.942122c -3.20  -2.16
iter:  13 15:01:56  -108.848767c -2.87  -2.24
iter:  14 15:02:38  -108.822788c -3.24  -2.37
iter:  15 15:03:21  -108.782048c -3.49  -2.53
iter:  16 15:04:04  -108.778216c -3.81  -2.60
iter:  17 15:04:46  -108.758786c -3.91  -2.68
iter:  18 15:05:29  -108.754287c -4.04  -2.76
iter:  19 15:06:12  -108.744477c -4.21  -2.85
iter:  20 15:06:54  -108.744396c -4.70  -2.97
iter:  21 15:07:37  -108.743608c -4.79  -3.01
iter:  22 15:08:19  -108.744043c -4.66  -3.09
iter:  23 15:09:02  -108.745200c -5.20  -3.15
iter:  24 15:09:45  -108.742565c -5.44  -3.14
iter:  25 15:10:27  -108.742566c -5.41  -3.20
iter:  26 15:11:10  -108.741598c -5.02  -3.25
iter:  27 15:11:53  -108.741472c -5.56  -3.37
iter:  28 15:12:35  -108.741942c -5.16  -3.45
iter:  29 15:13:18  -108.743131c -5.52  -3.54
iter:  30 15:14:01  -108.741995c -5.60  -3.37
iter:  31 15:14:43  -108.741800c -6.19  -3.67
iter:  32 15:15:26  -108.741969c -5.88  -3.77
iter:  33 15:16:08  -108.741900c -6.23  -3.88
iter:  34 15:16:51  -108.741731c -6.47  -4.00
iter:  35 15:17:33  -108.741737c -6.41  -4.20c
iter:  36 15:18:16  -108.741556c -7.06  -4.18c
iter:  37 15:18:59  -108.741553c -7.63c -4.46c

Converged after 37 iterations.

Dipole moment: (-0.682021, -0.307456, -0.033718) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -180.189289
Potential:      +20.706175
External:        +0.000000
XC:             +54.487853
Entropy (-ST):   -2.081641
Local:           -2.705472
--------------------------
Free energy:   -109.782374
Extrapolated:  -108.741553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51805    1.45844
  0   283     -0.49664    1.36987
  0   284     -0.47082    1.25354
  0   285     -0.45497    1.17800

  1   282     -0.47905    1.29163
  1   283     -0.46532    1.22764
  1   284     -0.44033    1.10635
  1   285     -0.39935    0.90217


Fermi level: -0.41898

No gap

Forces in eV/Ang:
  0 Pd    0.19003    0.01369    0.47110
  1 Pd    0.04769    0.06034    0.28602
  2 Pd    0.08722    0.17967    0.09509
  3 Au    0.12007   -0.01612   -0.42337
  4 Pd   -0.11045    0.11730   -0.26734
  5 Pd    0.00218    0.04333   -0.37419
  6 Pd   -0.11553    0.26637    0.06243
  7 Au   -0.09407    0.04832   -0.14487
  8 Pd    0.11323    0.25610   -0.03279
  9 Pd   -0.05236   -0.10727   -0.10400
 10 Pd    0.05187    0.25279    0.16794
 11 Au    0.15901   -0.14845   -0.10395
 12 Pd   -0.25916    0.15367   -0.22826
 13 Pd   -0.06962   -0.06661    0.17297
 14 Au    0.12978    0.18393    0.00305
 15 Pd    0.29580   -0.11382   -0.11769
 16 Pd    0.29687    0.00638    0.22292
 17 Pd   -0.13369   -0.12331   -0.16467
 18 Pd   -0.24857    0.07439    0.25462
 19 Au   -0.09991   -0.06647    0.67950
 20 Pd    0.14272   -0.11593    0.24690
 21 Pd    0.28641   -0.15724    0.15383
 22 Pd    0.00687    0.12033   -0.26939
 23 Pd   -0.21577   -0.07952   -0.40210
 24 Pd   -0.05870    0.05833    0.21011
 25 Pd   -0.03700   -0.18097    0.02036
 26 Pd   -0.06167   -0.15657   -0.05659
 27 Pd   -0.11319   -0.27503   -0.33453
 28 Pd    0.00496   -0.19642   -0.08181
 29 Pd    0.02424   -0.25100   -0.07778
 30 Pd    0.03503   -0.09953   -0.01224
 31 Au   -0.11022   -0.09322   -0.20143
 32 Pd   -0.21214    0.04958   -0.46950
 33 Pd    0.22174   -0.21008    0.20015
 34 Pd   -0.00585    0.33367    0.05989
 35 Au    0.05998    0.16925    0.63509
 36 Pd   -0.03628   -0.00187   -0.06005
 37 Au   -0.23925    0.06658   -0.04933

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298650    0.001369   10.116124    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079249    2.204246   10.097616    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596121    4.048021   10.897748    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.804574    1.830231   10.845902    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268602    3.675416   11.680730    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485033    1.469807   11.670045    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960343    3.323954   12.532932    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.167656    1.103937   12.512202    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701306    2.956559   13.342635    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889915    0.722010   13.335514    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387418    2.589859   14.181934    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.603300    0.351523   14.154745    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048563    2.213578   14.961538    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272685   -0.006661   15.001661    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.805545    1.850236   15.803894    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.616979    4.018673   15.791820    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514502    1.466112   16.645107    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.266278    3.651355   16.606347    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.152206    1.106545   17.467501    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.961904    3.290670   17.509990    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909423    0.721144   18.285954    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.718624    2.915225   18.276647    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588086    0.378401   19.053551    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.360654    2.556628   19.040280    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863441    4.402256   10.090025    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660444    6.576538   10.071050    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376065    6.212609   10.882580    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.063160    5.834394   11.674011    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767223    5.475886   12.518508    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487239    5.104060   13.338136    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180566    4.752838   14.163916    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.653122    6.585312   14.964221    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.848098    4.401381   14.937415    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.404405    6.207258   15.823604    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.073895    5.895264   16.628803    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.772725    5.512454   17.505548    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481187    5.128973   18.255259    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.153139    4.769449   19.075556    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:20:10  -114.659392  -1.42
iter:   2 15:20:55  -141.465201  -1.26  -1.83
iter:   3 15:21:39  -112.624465  -1.85  -1.47
iter:   4 15:22:23  -109.685682  -2.25  -1.99
iter:   5 15:23:08  -109.242563  -2.77  -2.28
iter:   6 15:23:52  -109.368865  -2.96  -2.45
iter:   7 15:24:36  -109.027383  -3.52  -2.36
iter:   8 15:25:21  -109.005988  -3.78  -2.75
iter:   9 15:26:04  -108.998297c -3.77  -2.86
iter:  10 15:26:49  -108.996948c -4.45  -3.00
iter:  11 15:27:33  -108.994600c -4.86  -3.07
iter:  12 15:28:17  -108.993444c -4.48  -3.15
iter:  13 15:29:02  -109.000531c -4.85  -3.33
iter:  14 15:29:45  -108.993802c -5.16  -3.14
iter:  15 15:30:30  -108.992932c -5.37  -3.47
iter:  16 15:31:14  -108.992735c -5.10  -3.62
iter:  17 15:31:58  -108.992661c -5.62  -3.75
iter:  18 15:32:43  -108.992585c -6.11  -3.82
iter:  19 15:33:28  -108.992558c -6.34  -3.86
iter:  20 15:34:11  -108.992651c -6.14  -3.91
iter:  21 15:34:56  -108.992253c -6.36  -3.71
iter:  22 15:35:40  -108.992216c -6.65  -4.08c
iter:  23 15:36:24  -108.992251c -6.46  -4.14c
iter:  24 15:37:09  -108.992296c -6.92  -4.37c
iter:  25 15:37:53  -108.992302c -7.08  -4.52c
iter:  26 15:38:38  -108.992328c -7.04  -4.64c
iter:  27 15:39:23  -108.992263c -7.54c -4.64c

Converged after 27 iterations.

Dipole moment: (-0.824988, -0.590458, -0.000541) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -185.776081
Potential:      +25.347508
External:        +0.000000
XC:             +55.203445
Entropy (-ST):   -2.082286
Local:           -2.725992
--------------------------
Free energy:   -110.033406
Extrapolated:  -108.992263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52738    1.46445
  0   283     -0.50134    1.35641
  0   284     -0.47754    1.24842
  0   285     -0.45543    1.14225

  1   282     -0.48264    1.27219
  1   283     -0.46761    1.20130
  1   284     -0.44147    1.07326
  1   285     -0.40976    0.91506


Fermi level: -0.42679

No gap

Forces in eV/Ang:
  0 Pd    0.11767   -0.01632    0.18369
  1 Pd    0.07116    0.06929    0.16807
  2 Pd    0.02512    0.03649   -0.04055
  3 Au    0.06389   -0.02026   -0.15732
  4 Pd   -0.07722    0.01035   -0.18815
  5 Pd   -0.05524    0.03975   -0.15721
  6 Pd   -0.02248   -0.04943   -0.03838
  7 Au   -0.10763    0.01371    0.16366
  8 Pd    0.02213   -0.09785   -0.08353
  9 Pd    0.05164    0.04794   -0.07751
 10 Pd   -0.01557   -0.05984   -0.08922
 11 Au    0.04078    0.02645   -0.05831
 12 Pd    0.02237   -0.01178    0.05853
 13 Pd   -0.02552    0.01842   -0.04735
 14 Au   -0.05767    0.02987    0.04078
 15 Pd   -0.06821    0.06301    0.04910
 16 Pd    0.00234   -0.04934   -0.13171
 17 Pd    0.14750    0.00718   -0.01552
 18 Pd    0.11280   -0.01093    0.14209
 19 Au    0.06363   -0.00232    0.25059
 20 Pd    0.03599   -0.05213    0.00871
 21 Pd    0.03287   -0.01057    0.03443
 22 Pd   -0.00967    0.02807   -0.04983
 23 Pd   -0.07172    0.01383   -0.10945
 24 Pd   -0.01001   -0.03214    0.07120
 25 Pd    0.04543   -0.06381   -0.00020
 26 Pd   -0.03522    0.00445   -0.08454
 27 Pd   -0.12455   -0.07291   -0.14649
 28 Pd   -0.04339    0.05329   -0.07487
 29 Pd    0.08519    0.02832    0.00424
 30 Pd   -0.03249    0.04143   -0.02942
 31 Au    0.01611    0.03101    0.12507
 32 Pd   -0.07117   -0.01267    0.16397
 33 Pd    0.01936    0.01268   -0.06016
 34 Pd    0.15451   -0.05468    0.10678
 35 Au   -0.03348   -0.02875    0.19451
 36 Pd   -0.04066   -0.00024    0.00009
 37 Au   -0.22719    0.07743   -0.06113

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.316230   -0.000253   10.147120    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088511    2.213547   10.123023    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600824    4.055932   10.894960    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.814463    1.827542   10.818950    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257356    3.679011   11.653363    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478642    1.475321   11.644108    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955371    3.323620   12.529731    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.153200    1.106519   12.528320    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706190    2.950374   13.332235    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894866    0.725411   13.324365    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386660    2.588035   14.174959    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.611290    0.351582   14.145833    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045892    2.215336   14.963710    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268295   -0.005871   14.999667    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.801469    1.857462   15.808708    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.615056    4.023696   15.795144    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520820    1.460493   16.634301    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280741    3.649680   16.601186    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.160286    1.106787   17.489241    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.967283    3.289046   17.553024    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916523    0.712709   18.291997    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.728287    2.910791   18.283792    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587099    0.384123   19.042259    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347904    2.556619   19.019339    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861079    4.399699   10.102599    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664983    6.565417   10.071441    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370705    6.209939   10.871577    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.046344    5.820298   11.650131    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762269    5.478095   12.508118    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497659    5.102249   13.337046    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177494    4.755638   14.160238    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.652755    6.587027   14.974692    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.835485    4.400914   14.946958    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.411177    6.204457   15.820671    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.091778    5.895688   16.642464    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.770046    5.512550   17.541144    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475710    5.128907   18.254047    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.121795    4.779826   19.067430    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:40:30  -111.547865  -2.02
iter:   2 15:41:15  -128.990473  -1.52  -1.99
iter:   3 15:41:58  -110.889678  -2.06  -1.60
iter:   4 15:42:41  -109.302680  -2.63  -2.17
iter:   5 15:43:18  -109.116673  -3.29  -2.58
iter:   6 15:43:53  -109.131104c -3.97  -2.83
iter:   7 15:44:34  -109.081823c -4.18  -2.78
iter:   8 15:45:16  -109.077326c -4.52  -3.07
iter:   9 15:45:57  -109.074719c -4.47  -3.16
iter:  10 15:46:39  -109.073778c -5.03  -3.32
iter:  11 15:47:20  -109.073497c -5.42  -3.39
iter:  12 15:48:02  -109.075614c -5.16  -3.45
iter:  13 15:48:43  -109.072597c -5.35  -3.32
iter:  14 15:49:24  -109.072515c -5.80  -3.75
iter:  15 15:50:05  -109.072160c -5.96  -3.77
iter:  16 15:50:47  -109.072017c -6.01  -3.96
iter:  17 15:51:28  -109.072015c -6.34  -4.19c
iter:  18 15:52:10  -109.072177c -6.66  -4.30c
iter:  19 15:52:51  -109.072064c -7.08  -4.22c
iter:  20 15:53:31  -109.072121c -7.25  -4.39c
iter:  21 15:54:13  -109.072140c -7.11  -4.46c
iter:  22 15:54:54  -109.072152c -7.48c -4.55c

Converged after 22 iterations.

Dipole moment: (-0.971082, -0.766196, 0.021689) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -187.646787
Potential:      +26.810390
External:        +0.000000
XC:             +55.509349
Entropy (-ST):   -2.072559
Local:           -2.708825
--------------------------
Free energy:   -110.108431
Extrapolated:  -109.072152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53394    1.45900
  0   283     -0.50609    1.34239
  0   284     -0.48685    1.25484
  0   285     -0.46171    1.13409

  1   282     -0.49064    1.27247
  1   283     -0.47005    1.17479
  1   284     -0.44845    1.06849
  1   285     -0.41855    0.91929


Fermi level: -0.43473

No gap

Forces in eV/Ang:
  0 Pd    0.09107   -0.00336    0.04153
  1 Pd    0.03526    0.00361    0.09591
  2 Pd   -0.02285   -0.00871   -0.04898
  3 Au    0.03196   -0.02096   -0.08769
  4 Pd   -0.03926   -0.03544   -0.09626
  5 Pd   -0.02403    0.00541   -0.08825
  6 Pd    0.01385   -0.05211    0.04934
  7 Au   -0.03423    0.00877    0.12373
  8 Pd   -0.03346   -0.02722   -0.03868
  9 Pd    0.01725    0.03392   -0.01808
 10 Pd   -0.03519    0.00204   -0.07453
 11 Au   -0.02884    0.04219   -0.07833
 12 Pd    0.06266   -0.03104    0.09870
 13 Pd    0.03246   -0.03197   -0.00737
 14 Au   -0.03415   -0.00561    0.00599
 15 Pd   -0.05763    0.02851    0.02074
 16 Pd   -0.01124   -0.02453   -0.13550
 17 Pd    0.09223    0.00388   -0.03071
 18 Pd    0.10378   -0.01272    0.06939
 19 Au    0.04892   -0.00943    0.16812
 20 Pd    0.01101   -0.02207   -0.00250
 21 Pd   -0.03947    0.00662   -0.00937
 22 Pd    0.00064   -0.00057   -0.02667
 23 Pd   -0.00502    0.01649   -0.03884
 24 Pd    0.02512   -0.04578   -0.00654
 25 Pd    0.03421    0.03129    0.00994
 26 Pd   -0.01285    0.04876   -0.07530
 27 Pd   -0.10258   -0.02345   -0.03514
 28 Pd   -0.01408    0.04441    0.07392
 29 Pd   -0.00989    0.06126    0.00675
 30 Pd   -0.00351    0.01633   -0.04981
 31 Au   -0.01226   -0.00465    0.04671
 32 Pd    0.01556    0.00193    0.11416
 33 Pd    0.02344    0.02976   -0.06464
 34 Pd    0.08961   -0.05185    0.05599
 35 Au   -0.02018   -0.02905    0.10864
 36 Pd   -0.04838    0.00478   -0.01939
 37 Au   -0.14036    0.05621   -0.01371

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.332532   -0.001757   10.175861    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097099    2.222172   10.146582    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605186    4.063267   10.892375    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.823634    1.825048   10.793959    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246927    3.682344   11.627987    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472715    1.480435   11.620058    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950760    3.323310   12.526763    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.139795    1.108913   12.543266    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710719    2.944639   13.322591    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899457    0.728564   13.314028    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385957    2.586343   14.168491    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.618699    0.351637   14.137571    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.043416    2.216965   14.965724    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264223   -0.005139   14.997819    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.797689    1.864162   15.813171    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613273    4.028354   15.798227    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526679    1.455282   16.624281    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294152    3.648126   16.596400    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167779    1.107011   17.509400    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.972271    3.287541   17.592929    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923107    0.704888   18.297600    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.737247    2.906680   18.290417    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586184    0.389428   19.031789    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.336081    2.556611   18.999921    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858889    4.397329   10.114258    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669193    6.555106   10.071804    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365736    6.207464   10.861375    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.030751    5.807227   11.627987    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757675    5.480143   12.498485    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.507321    5.100569   13.336036    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174646    4.758235   14.156828    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.652414    6.588617   14.984401    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.823790    4.400482   14.955807    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.417456    6.201859   15.817951    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.108360    5.896081   16.655131    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.767562    5.512640   17.574152    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470632    5.128847   18.252922    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.092732    4.789449   19.059894    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:55:55  -110.540482  -2.11
iter:   2 15:56:37  -118.092297  -1.84  -2.11
iter:   3 15:57:23  -109.982793  -2.29  -1.79
iter:   4 15:58:04  -109.191401  -3.00  -2.30
iter:   5 15:58:44  -109.132542  -3.51  -2.73
iter:   6 15:59:24  -109.117852c -4.12  -2.85
iter:   7 16:00:04  -109.106055c -4.52  -3.02
iter:   8 16:00:44  -109.102649c -4.46  -3.18
iter:   9 16:01:24  -109.101825c -4.97  -3.35
iter:  10 16:02:04  -109.101681c -5.36  -3.47
iter:  11 16:02:44  -109.101498c -5.43  -3.55
iter:  12 16:03:24  -109.100923c -5.55  -3.58
iter:  13 16:04:00  -109.100955c -5.83  -3.81
iter:  14 16:04:30  -109.100820c -6.21  -3.94
iter:  15 16:04:59  -109.100829c -6.15  -3.90
iter:  16 16:05:29  -109.100757c -6.45  -4.12c
iter:  17 16:05:59  -109.100719c -6.63  -4.21c
iter:  18 16:06:29  -109.100735c -6.67  -4.30c
iter:  19 16:06:58  -109.100676c -7.29  -4.35c
iter:  20 16:07:28  -109.100694c -7.39  -4.47c
iter:  21 16:07:58  -109.100676c -7.14  -4.53c
iter:  22 16:08:27  -109.100705c -7.64c -4.72c

Converged after 22 iterations.

Dipole moment: (-1.103671, -0.934305, 0.042591) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -188.699109
Potential:      +27.623134
External:        +0.000000
XC:             +55.709024
Entropy (-ST):   -2.062757
Local:           -2.702376
--------------------------
Free energy:   -110.132084
Extrapolated:  -109.100705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54050    1.45575
  0   283     -0.51009    1.32739
  0   284     -0.49577    1.26205
  0   285     -0.46648    1.12128

  1   282     -0.49830    1.27381
  1   283     -0.47229    1.14979
  1   284     -0.45469    1.06281
  1   285     -0.42683    0.92375


Fermi level: -0.44211

No gap

Forces in eV/Ang:
  0 Pd    0.06820    0.01132   -0.10166
  1 Pd    0.00135   -0.06589    0.01991
  2 Pd   -0.06906   -0.05847   -0.06170
  3 Au    0.00135   -0.02566   -0.02915
  4 Pd   -0.00728   -0.08160   -0.02145
  5 Pd    0.00402   -0.02374   -0.03069
  6 Pd    0.05078   -0.05722    0.14456
  7 Au    0.03711    0.00769    0.08809
  8 Pd   -0.08409    0.02842    0.00418
  9 Pd   -0.00912    0.02912    0.03485
 10 Pd   -0.06024    0.05703   -0.05409
 11 Au   -0.09573    0.05771   -0.09338
 12 Pd    0.10305   -0.05134    0.13114
 13 Pd    0.08646   -0.08003    0.03341
 14 Au   -0.01440   -0.03430   -0.02847
 15 Pd   -0.05677    0.00076   -0.00712
 16 Pd   -0.02782   -0.00354   -0.14594
 17 Pd    0.05475    0.00043   -0.04434
 18 Pd    0.10334   -0.01526    0.00878
 19 Au    0.03223   -0.00854    0.09275
 20 Pd   -0.01575    0.00437   -0.01158
 21 Pd   -0.11461    0.02816   -0.04812
 22 Pd    0.01052   -0.02402    0.00211
 23 Pd    0.06345    0.01916    0.03502
 24 Pd    0.05843   -0.06252   -0.08773
 25 Pd    0.03088    0.12170    0.00865
 26 Pd    0.00916    0.09601   -0.07401
 27 Pd   -0.09019    0.01765    0.06759
 28 Pd    0.01202    0.04224    0.21104
 29 Pd   -0.09394    0.09501    0.01622
 30 Pd    0.02485   -0.00363   -0.05947
 31 Au   -0.03659   -0.03736   -0.02030
 32 Pd    0.09022    0.01387    0.07886
 33 Pd    0.02152    0.04642   -0.07707
 34 Pd    0.04186   -0.05670    0.01277
 35 Au   -0.01127   -0.02986    0.03155
 36 Pd   -0.06950    0.01079   -0.03332
 37 Au   -0.04711    0.03383    0.03535

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.345417   -0.001060   10.176804    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100217    2.218598   10.157347    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600002    4.060465   10.885692    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.827214    1.821597   10.781284    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242377    3.675679   11.616545    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471191    1.479883   11.607720    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953921    3.318461   12.540543    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.138791    1.110647   12.556449    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704178    2.946581   13.319738    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899843    0.732116   13.313761    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379873    2.592465   14.161577    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.612102    0.356893   14.125105    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051983    2.212918   14.978694    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271315   -0.013185   15.001218    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.795495    1.863595   15.811782    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.608100    4.029525   15.798077    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526912    1.453250   16.607190    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303527    3.647200   16.589767    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179671    1.105831   17.517819    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976762    3.285942   17.617821    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924210    0.702338   18.299192    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.729738    2.907575   18.288325    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586967    0.389199   19.027572    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.337783    2.558234   18.995589    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863821    4.390495   10.110044    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673530    6.563281   10.072868    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.364802    6.215709   10.850399    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.016178    5.803700   11.626289    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757401    5.484317   12.516224    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.501134    5.108620   13.337043    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176343    4.758345   14.149697    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.648215    6.585036   14.984778    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.828236    4.401919   14.964855    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.422499    6.204884   15.810074    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.117957    5.891767   16.660774    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.765844    5.510306   17.590479    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.461860    5.129903   18.248985    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.077613    4.796238   19.060798    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:09:21  -109.316061  -2.48
iter:   2 16:09:51  -109.952626  -2.97  -2.57
iter:   3 16:10:22  -109.244839  -3.22  -2.25
iter:   4 16:10:54  -109.142961  -4.15  -2.63
iter:   5 16:11:24  -109.138970c -4.44  -3.08
iter:   6 16:11:55  -109.135262c -4.68  -3.17
iter:   7 16:12:26  -109.133789c -4.62  -3.29
iter:   8 16:12:56  -109.133550c -5.09  -3.43
iter:   9 16:13:27  -109.134353c -5.34  -3.55
iter:  10 16:13:57  -109.133824c -5.49  -3.46
iter:  11 16:14:28  -109.132872c -5.65  -3.64
iter:  12 16:14:58  -109.132853c -6.09  -3.88
iter:  13 16:15:29  -109.132740c -6.17  -3.96
iter:  14 16:16:00  -109.132636c -6.31  -4.10c
iter:  15 16:16:31  -109.132545c -6.47  -4.22c
iter:  16 16:17:01  -109.132441c -6.61  -4.35c
iter:  17 16:17:32  -109.132514c -7.22  -4.25c
iter:  18 16:18:02  -109.132490c -7.32  -4.45c
iter:  19 16:18:33  -109.132503c -7.46c -4.55c

Converged after 19 iterations.

Dipole moment: (-0.572186, -0.527761, -0.003655) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -190.407446
Potential:      +29.019159
External:        +0.000000
XC:             +55.962546
Entropy (-ST):   -2.054536
Local:           -2.679494
--------------------------
Free energy:   -110.159771
Extrapolated:  -109.132503

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54636    1.45786
  0   283     -0.51312    1.31709
  0   284     -0.50167    1.26469
  0   285     -0.47123    1.11838

  1   282     -0.50330    1.27225
  1   283     -0.47645    1.14403
  1   284     -0.45997    1.06255
  1   285     -0.43159    0.92091


Fermi level: -0.44744

No gap

Forces in eV/Ang:
  0 Pd    0.03877    0.00145   -0.05137
  1 Pd   -0.00317   -0.04422    0.00809
  2 Pd   -0.04646   -0.00208   -0.02321
  3 Au   -0.00520   -0.00469   -0.00660
  4 Pd   -0.01996   -0.03526    0.00728
  5 Pd    0.03788   -0.02496   -0.01147
  6 Pd    0.03619   -0.00431    0.05569
  7 Au    0.00256   -0.02263    0.03643
  8 Pd   -0.04261    0.02991   -0.01302
  9 Pd   -0.01763    0.01312    0.01781
 10 Pd   -0.01463    0.03535   -0.03570
 11 Au   -0.02167    0.03242   -0.05839
 12 Pd    0.03187   -0.01376    0.09391
 13 Pd   -0.02273   -0.01405    0.02052
 14 Au   -0.00613   -0.03750   -0.00170
 15 Pd   -0.00927   -0.00510    0.00366
 16 Pd    0.01536    0.00724   -0.04444
 17 Pd    0.00727    0.00690   -0.01216
 18 Pd    0.02538   -0.00790   -0.00134
 19 Au   -0.01476    0.00833    0.06224
 20 Pd   -0.00659   -0.00404   -0.01544
 21 Pd   -0.03261   -0.01245   -0.03206
 22 Pd    0.01407    0.00418   -0.02978
 23 Pd    0.02679    0.00231   -0.01592
 24 Pd    0.03290    0.00385    0.00196
 25 Pd    0.00180    0.05490    0.04946
 26 Pd   -0.00718    0.01489   -0.04934
 27 Pd    0.02281    0.00633    0.02352
 28 Pd   -0.01787    0.00277    0.03427
 29 Pd   -0.04472    0.04908   -0.04285
 30 Pd    0.01038   -0.00327   -0.03494
 31 Au    0.02580   -0.00892    0.05235
 32 Pd    0.04282   -0.02722    0.09780
 33 Pd    0.01615    0.01756   -0.04239
 34 Pd   -0.00547   -0.02288   -0.00054
 35 Au   -0.01615    0.00148    0.00806
 36 Pd   -0.02211   -0.00718   -0.04206
 37 Au   -0.01397    0.01401    0.02967

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.359464   -0.000878   10.176147    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102596    2.212425   10.167631    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592165    4.061206   10.879628    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.829734    1.819200   10.769962    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.235367    3.668993   11.608135    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475445    1.476944   11.596065    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959371    3.316873   12.553277    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.135895    1.108271   12.569056    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696612    2.951415   13.314730    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897995    0.735672   13.314092    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375615    2.600311   14.152885    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.608511    0.363285   14.109978    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058545    2.210198   14.997400    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269018   -0.018007   15.005617    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.793406    1.859382   15.811983    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605407    4.029745   15.798915    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.531379    1.452690   16.593278    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310054    3.647339   16.584313    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188339    1.104456   17.525093    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976639    3.286252   17.645516    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925250    0.698986   18.299080    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724791    2.904655   18.284379    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589258    0.391181   19.018697    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339555    2.558904   18.986679    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869968    4.388573   10.111925    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675965    6.571946   10.081097    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.362200    6.219778   10.836904    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011596    5.800169   11.624039    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753588    5.485987   12.525133    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494156    5.117899   13.330231    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178032    4.758129   14.141195    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.650548    6.582558   14.994548    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.833442    4.398156   14.983655    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.428521    6.207523   15.800871    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.123541    5.887760   16.665239    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.762412    5.510257   17.605399    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.454440    5.129099   18.240730    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.064013    4.802753   19.064080    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:19:27  -109.253314  -2.52
iter:   2 16:20:14  -109.172665  -3.27  -2.70
iter:   3 16:21:00  -109.161288c -3.88  -2.99
iter:   4 16:21:46  -109.160096c -4.29  -3.10
iter:   5 16:22:32  -109.158172c -4.56  -3.08
iter:   6 16:23:17  -109.150753c -4.70  -3.14
iter:   7 16:24:04  -109.150136c -4.77  -3.39
iter:   8 16:24:49  -109.149897c -5.28  -3.53
iter:   9 16:25:35  -109.149911c -5.38  -3.68
iter:  10 16:26:21  -109.149543c -5.66  -3.82
iter:  11 16:27:06  -109.150000c -5.93  -3.88
iter:  12 16:27:52  -109.149546c -6.24  -3.87
iter:  13 16:28:38  -109.149509c -6.38  -4.00
iter:  14 16:29:23  -109.149402c -6.34  -4.18c
iter:  15 16:30:09  -109.149368c -6.68  -4.37c
iter:  16 16:30:54  -109.149333c -6.91  -4.46c
iter:  17 16:31:40  -109.149401c -7.21  -4.51c
iter:  18 16:32:26  -109.149329c -7.41c -4.51c

Converged after 18 iterations.

Dipole moment: (-0.265087, -0.352617, -0.023042) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -191.024190
Potential:      +29.503081
External:        +0.000000
XC:             +56.077979
Entropy (-ST):   -2.048135
Local:           -2.682131
--------------------------
Free energy:   -110.173396
Extrapolated:  -109.149329

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55213    1.46527
  0   283     -0.51489    1.30753
  0   284     -0.50628    1.26801
  0   285     -0.47453    1.11548

  1   282     -0.50626    1.26795
  1   283     -0.48056    1.14509
  1   284     -0.46325    1.05954
  1   285     -0.43540    0.92051


Fermi level: -0.45133

No gap

Forces in eV/Ang:
  0 Pd    0.00788   -0.00813   -0.02562
  1 Pd    0.00166   -0.01033    0.01158
  2 Pd   -0.01236    0.00446   -0.00073
  3 Au    0.00716    0.00948    0.01733
  4 Pd   -0.00022    0.00579    0.02184
  5 Pd    0.01275   -0.01229   -0.00587
  6 Pd   -0.00643   -0.00099    0.00612
  7 Au    0.00438    0.00224    0.01592
  8 Pd    0.00306    0.01268   -0.00677
  9 Pd   -0.01850    0.00464    0.02324
 10 Pd    0.00662    0.02572   -0.00872
 11 Au    0.00978    0.00916   -0.02817
 12 Pd   -0.02397   -0.00509    0.02426
 13 Pd   -0.01099   -0.00481    0.02132
 14 Au    0.02546   -0.01990    0.00964
 15 Pd    0.01763   -0.01313   -0.01472
 16 Pd    0.01354    0.01415    0.00037
 17 Pd   -0.01699    0.02024    0.00580
 18 Pd   -0.02325   -0.00859   -0.00641
 19 Au   -0.03132    0.00821    0.02977
 20 Pd    0.00111   -0.00024    0.00061
 21 Pd    0.01171   -0.01578   -0.02338
 22 Pd    0.01046    0.00300   -0.03483
 23 Pd    0.00599   -0.00266   -0.02420
 24 Pd    0.00389    0.01311    0.02377
 25 Pd   -0.00558    0.01092    0.04131
 26 Pd    0.00848   -0.02211   -0.01818
 27 Pd    0.04219   -0.00274   -0.00319
 28 Pd   -0.02075   -0.00013    0.02130
 29 Pd   -0.01005    0.01745   -0.03847
 30 Pd    0.00033   -0.00224   -0.00609
 31 Au    0.00049   -0.01756    0.02380
 32 Pd    0.00671   -0.00556    0.06009
 33 Pd    0.01598   -0.00815   -0.03095
 34 Pd   -0.03228   -0.00318   -0.00632
 35 Au   -0.01970    0.00768   -0.00206
 36 Pd    0.01514   -0.01184   -0.03729
 37 Au    0.00297    0.00659    0.01808

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.366502   -0.001924   10.172985    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104122    2.209017   10.174051    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587675    4.061684   10.876827    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.832139    1.819344   10.767124    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.232638    3.667105   11.606794    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477938    1.474472   11.589888    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960260    3.315435   12.559458    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.135343    1.108314   12.577035    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694166    2.954501   13.311827    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895088    0.737918   13.317239    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374477    2.606785   14.148122    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.608062    0.367102   14.100002    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058190    2.208116   15.007779    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267944   -0.021151   15.010193    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.796018    1.855483   15.813294    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606251    4.028276   15.797123    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.534490    1.454113   16.586757    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311157    3.650128   16.582660    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189391    1.102669   17.527744    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973023    3.287236   17.661404    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925950    0.697558   18.299430    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724117    2.901779   18.279815    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591425    0.392149   19.010678    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.340928    2.558986   18.979986    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872826    4.388782   10.115311    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676595    6.576812   10.089227    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.362513    6.218972   10.828935    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.013791    5.798118   11.622342    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749512    5.487191   12.533056    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490206    5.124072   13.323202    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178690    4.757878   14.136969    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.650564    6.578932   15.000776    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.836219    4.396620   14.998811    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.433184    6.207532   15.792729    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.122284    5.885478   16.666649    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.758377    5.510897   17.612014    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.453222    5.127376   18.232703    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.057985    4.806626   19.067465    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:33:36  -109.216155  -2.97
iter:   2 16:34:23  -110.327476  -3.08  -2.83
iter:   3 16:35:12  -109.159412  -3.43  -2.16
iter:   4 16:35:58  -109.158913  -4.39  -3.33
iter:   5 16:36:43  -109.156536c -5.06  -3.39
iter:   6 16:37:29  -109.155970c -5.25  -3.52
iter:   7 16:38:15  -109.155625c -5.26  -3.63
iter:   8 16:38:59  -109.155500c -5.68  -3.83
iter:   9 16:39:46  -109.155535c -5.87  -3.89
iter:  10 16:40:32  -109.155404c -6.03  -4.07c
iter:  11 16:41:16  -109.155437c -6.40  -4.21c
iter:  12 16:42:02  -109.155342c -6.64  -4.30c
iter:  13 16:42:48  -109.155312c -6.77  -4.50c
iter:  14 16:43:33  -109.155330c -7.11  -4.67c
iter:  15 16:44:18  -109.155318c -7.41c -4.75c

Converged after 15 iterations.

Dipole moment: (-0.016806, -0.229089, -0.036432) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -191.036618
Potential:      +29.515725
External:        +0.000000
XC:             +56.079968
Entropy (-ST):   -2.045334
Local:           -2.691726
--------------------------
Free energy:   -110.177985
Extrapolated:  -109.155318

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55466    1.47103
  0   283     -0.51532    1.30469
  0   284     -0.50739    1.26832
  0   285     -0.47528    1.11401

  1   282     -0.50686    1.26586
  1   283     -0.48214    1.14772
  1   284     -0.46344    1.05521
  1   285     -0.43634    0.91993


Fermi level: -0.45238

No gap

Forces in eV/Ang:
  0 Pd   -0.00139   -0.00249    0.00281
  1 Pd    0.00243    0.00697    0.01016
  2 Pd    0.00897    0.00675    0.00819
  3 Au    0.00212    0.00590    0.02591
  4 Pd    0.00927    0.01635    0.01696
  5 Pd    0.01564   -0.00324   -0.00743
  6 Pd   -0.01085    0.00991    0.00356
  7 Au   -0.01583    0.00346   -0.01536
  8 Pd    0.01129    0.00656    0.00334
  9 Pd   -0.00313    0.00277    0.02197
 10 Pd    0.00998    0.00960    0.00035
 11 Au    0.03069   -0.00726   -0.00919
 12 Pd   -0.01942    0.00823    0.00626
 13 Pd   -0.01912    0.00232    0.00770
 14 Au    0.00319   -0.00525   -0.00045
 15 Pd    0.01728   -0.00479   -0.02611
 16 Pd    0.01441    0.00493   -0.00661
 17 Pd   -0.00971    0.01214    0.00323
 18 Pd   -0.03048   -0.00255   -0.00830
 19 Au   -0.02084   -0.00572   -0.00103
 20 Pd    0.00061   -0.00382   -0.00170
 21 Pd    0.01571   -0.00029   -0.01586
 22 Pd    0.00497   -0.00133   -0.02471
 23 Pd   -0.00359   -0.00175   -0.01310
 24 Pd   -0.00900    0.00679    0.02498
 25 Pd   -0.00551   -0.00646    0.02948
 26 Pd    0.01313   -0.02402   -0.00491
 27 Pd    0.02987   -0.00107   -0.00972
 28 Pd   -0.01797   -0.01291    0.00912
 29 Pd    0.00776    0.00196   -0.02407
 30 Pd    0.00283    0.00244   -0.00031
 31 Au    0.00515   -0.00386    0.00915
 32 Pd   -0.01991   -0.02425    0.01973
 33 Pd    0.00307   -0.00857   -0.03105
 34 Pd   -0.02977    0.00186   -0.00627
 35 Au   -0.00595   -0.00162   -0.00079
 36 Pd    0.01304   -0.00443   -0.03153
 37 Au    0.00490    0.00877    0.01728

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    24.677    24.677   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     97.293    97.293   1.4% ||
Hamiltonian:                                16.254     0.098   0.0% |
 Atomic:                                     4.093     3.060   0.0% |
  XC Correction:                             1.033     1.033   0.0% |
 Calculate atomic Hamiltonians:              7.412     7.412   0.1% |
 Communicate:                                0.137     0.137   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 4.442     4.442   0.1% |
LCAO initialization:                        62.477     0.398   0.0% |
 LCAO eigensolver:                           4.507     0.002   0.0% |
  Calculate projections:                     0.048     0.048   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.325     0.325   0.0% |
  Potential matrix:                          4.061     4.061   0.1% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                              56.464    56.464   0.8% |
 Set positions (LCAO WFS):                   1.109     0.224   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.604     0.604   0.0% |
  ST tci:                                    0.217     0.217   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.724     0.724   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                6535.665   192.867   2.8% ||
 Davidson:                                5473.195  1048.288  15.5% |-----|
  Apply H:                                 582.270   569.237   8.4% |--|
   HMM T:                                   13.033    13.033   0.2% |
  Subspace diag:                           946.719     0.050   0.0% |
   calc_h_matrix:                          700.762   137.548   2.0% ||
    Apply H:                               563.213   549.772   8.1% |--|
     HMM T:                                 13.441    13.441   0.2% |
   diagonalize:                             19.048    19.048   0.3% |
   rotate_psi:                             226.859   226.859   3.3% ||
  calc. matrices:                         2001.339   832.304  12.3% |----|
   Apply H:                               1169.035  1142.750  16.9% |------|
    HMM T:                                  26.285    26.285   0.4% |
  diagonalize:                             501.220   501.220   7.4% |--|
  rotate_psi:                              393.359   393.359   5.8% |-|
 Density:                                  522.437     0.010   0.0% |
  Atomic density matrices:                   1.829     1.829   0.0% |
  Mix:                                     226.104   226.104   3.3% ||
  Multipole moments:                         0.134     0.134   0.0% |
  Pseudo density:                          294.360   294.351   4.3% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              327.884     2.270   0.0% |
  Atomic:                                   44.445    21.742   0.3% |
   XC Correction:                           22.702    22.702   0.3% |
  Calculate atomic Hamiltonians:           177.585   177.585   2.6% ||
  Communicate:                               3.469     3.469   0.1% |
  Poisson:                                   1.304     1.304   0.0% |
  XC 3D grid:                               98.811    98.811   1.5% ||
 Orthonormalize:                            19.282     0.004   0.0% |
  calc_s_matrix:                             2.751     2.751   0.0% |
  inverse-cholesky:                          0.414     0.414   0.0% |
  projections:                              10.964    10.964   0.2% |
  rotate_psi_s:                              5.149     5.149   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      37.100    37.100   0.5% |
-------------------------------------------------------------------
Total:                                              6774.227 100.0%

Memory usage: 936.35 MiB
Date: Sat Mar 25 16:44:34 2023
