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

User:   lacmarco@node054.cluster
Date:   Sun Mar 26 23:07:51 2023
Arch:   x86_64
Pid:    85329
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: -7870601.771367

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: 174.19 MiB
  Calculator: 459.91 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: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 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: 435
Number of bands in calculation: 348
Number of valence electrons: 573
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 23:09:18  -142.547794
iter:   2 23:09:50  -133.110933  -1.29  -1.20
iter:   3 23:10:22  -131.801788  -1.54  -1.27
iter:   4 23:10:54  -156.858811  -0.90  -1.28
iter:   5 23:11:26  -128.253766  -0.70  -1.24
iter:   6 23:11:58  -117.019760  -1.65  -1.66
iter:   7 23:12:31  -113.018860  -1.68  -1.78
iter:   8 23:13:03  -112.204184  -2.31  -1.79
iter:   9 23:13:35  -110.468541  -2.08  -1.88
iter:  10 23:14:07  -110.104392  -2.31  -2.01
iter:  11 23:14:40  -109.814504  -3.07  -2.12
iter:  12 23:15:12  -109.654378  -3.21  -2.14
iter:  13 23:15:44  -109.544869c -3.07  -2.21
iter:  14 23:16:16  -109.635682c -3.00  -2.31
iter:  15 23:16:49  -109.464310c -3.57  -2.32
iter:  16 23:17:21  -109.441040c -3.37  -2.49
iter:  17 23:17:54  -109.398681c -3.49  -2.59
iter:  18 23:18:27  -109.406708c -4.01  -2.79
iter:  19 23:19:00  -109.391828c -4.25  -2.80
iter:  20 23:19:33  -109.385563c -4.45  -2.95
iter:  21 23:20:06  -109.391124c -4.49  -3.07
iter:  22 23:20:39  -109.384546c -5.04  -3.08
iter:  23 23:21:12  -109.385823c -5.28  -3.27
iter:  24 23:21:45  -109.385142c -5.13  -3.32
iter:  25 23:22:17  -109.384764c -5.37  -3.45
iter:  26 23:22:50  -109.384122c -5.75  -3.59
iter:  27 23:23:24  -109.384139c -6.14  -3.74
iter:  28 23:23:56  -109.383887c -5.93  -3.79
iter:  29 23:24:30  -109.383764c -6.16  -3.85
iter:  30 23:25:03  -109.383605c -6.36  -4.02c
iter:  31 23:25:36  -109.383649c -6.78  -3.97
iter:  32 23:26:10  -109.383483c -6.82  -4.15c
iter:  33 23:26:42  -109.383478c -6.76  -4.24c
iter:  34 23:27:15  -109.383442c -7.29  -4.43c
iter:  35 23:27:49  -109.383458c -7.48c -4.50c

Converged after 35 iterations.

Dipole moment: (1.815063, 1.340404, -0.253473) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -183.729009
Potential:      +18.776758
External:        +0.000000
XC:             +59.585249
Entropy (-ST):   -2.206751
Local:           -2.913081
--------------------------
Free energy:   -110.486833
Extrapolated:  -109.383458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.55081    1.45950
  0   285     -0.53329    1.38773
  0   286     -0.50152    1.24515
  0   287     -0.48799    1.18062

  1   284     -0.51639    1.31365
  1   285     -0.50379    1.25579
  1   286     -0.48211    1.15200
  1   287     -0.47316    1.10801


Fermi level: -0.45147

No gap

Forces in eV/Ang:
  0 Pd    0.21050    0.02171    0.45215
  1 Pd    0.15938    0.02456    0.30981
  2 Pd   -0.10506   -0.05241    0.09310
  3 Pd   -0.05021    0.21501    0.05136
  4 Pd   -0.04867    0.02394   -0.21241
  5 Pd   -0.09106    0.12695   -0.26368
  6 Pd   -0.01107    0.09488   -0.16501
  7 Au   -0.07264    0.03355   -0.12597
  8 Pd    0.15155   -0.10233   -0.09325
  9 Pd    0.02667    0.05601    0.20374
 10 Pd   -0.09722    0.10265    0.16170
 11 Pd    0.12167    0.11431    0.06585
 12 Pd   -0.07756   -0.08107    0.05701
 13 Pd   -0.11253    0.08978    0.12069
 14 Pd   -0.05660    0.03211   -0.07371
 15 Pd   -0.05572   -0.22547   -0.16688
 16 Pd    0.23050    0.15302   -0.13606
 17 Pd    0.15730   -0.43738   -0.17613
 18 Pd    0.07088   -0.00903    0.13874
 19 Pd    0.09468   -0.10450    0.31777
 20 Pd   -0.31073    0.19203   -0.08435
 21 Pd   -0.09534   -0.01148   -0.10433
 22 Au    0.24786    0.50398    0.43143
 23 Pd   -0.03252   -0.12141   -0.30754
 24 Pd   -0.02394   -0.04869    0.28849
 25 Pd   -0.05026   -0.03146   -0.03145
 26 Au    0.06249   -0.07823   -0.43934
 27 Pd   -0.12121   -0.22867   -0.21824
 28 Pd    0.07082   -0.11410   -0.05709
 29 Pd   -0.05004   -0.17317    0.02300
 30 Pd   -0.03771   -0.04031   -0.17068
 31 Pd   -0.09122    0.17086   -0.09018
 32 Au   -0.01778    0.02009   -0.01891
 33 Au   -0.03127    0.03189   -0.52567
 34 Pd    0.40643    0.11024    0.15321
 35 Pd   -0.00015    0.03811    0.06270
 36 Au   -0.54611   -0.10414    0.55538
 37 Au    0.17553   -0.19430   -0.05144

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300699    0.002171   10.114229    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090419    2.200668   10.099995    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576893    4.024814   10.897549    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787546    1.853345   10.893375    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274781    3.666080   11.686223    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475710    1.478169   11.681096    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970790    3.306806   12.510189    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.169800    1.102461   12.514092    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705138    2.920715   13.336590    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897818    0.738338   13.366289    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372510    2.574845   14.181310    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599567    0.377800   14.171725    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066725    2.190105   14.990065    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268395    0.008978   14.996434    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786907    1.835054   15.796219    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581827    4.007508   15.786902    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507866    1.480777   16.609209    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295378    3.619948   16.605203    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184153    1.098203   17.455914    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981364    3.286867   17.473817    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.864078    0.751940   18.252830    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680449    2.929801   18.250833    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.612185    0.416767   19.123633    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378979    2.552439   19.049737    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866919    4.391555   10.097863    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659120    6.591490   10.065869    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.388481    6.220444   10.844305    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.062360    5.839031   11.685640    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.773811    5.484119   12.520980    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479812    5.111844   13.348214    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.173293    4.758761   14.148071    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655023    6.611721   14.975347    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.867535    4.398433   14.982474    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.379105    6.231456   15.751023    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.115124    5.872922   16.638136    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766714    5.499340   17.448310    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.430205    5.118747   18.316803    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.194617    4.743362   19.075347    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 23:28:48  -117.408320  -1.53
iter:   2 23:29:23  -162.359625  -1.02  -1.76
iter:   3 23:29:58  -115.707500  -1.73  -1.36
iter:   4 23:30:33  -110.606329  -2.16  -1.91
iter:   5 23:31:07  -109.798878  -2.59  -2.25
iter:   6 23:31:42  -109.895653  -3.16  -2.50
iter:   7 23:32:18  -109.641925c -3.57  -2.42
iter:   8 23:32:54  -109.616379c -3.79  -2.75
iter:   9 23:33:30  -109.605733c -3.81  -2.87
iter:  10 23:34:05  -109.603410c -4.40  -3.03
iter:  11 23:34:41  -109.600503c -4.76  -3.11
iter:  12 23:35:17  -109.599264c -4.79  -3.19
iter:  13 23:35:52  -109.599450c -4.92  -3.34
iter:  14 23:36:28  -109.604683c -5.05  -3.46
iter:  15 23:37:04  -109.598842c -5.31  -3.24
iter:  16 23:37:39  -109.598739c -5.47  -3.65
iter:  17 23:38:15  -109.598586c -5.83  -3.77
iter:  18 23:38:51  -109.598658c -5.92  -3.89
iter:  19 23:39:26  -109.598539c -6.25  -3.96
iter:  20 23:40:02  -109.598527c -6.30  -4.10c
iter:  21 23:40:36  -109.598512c -6.62  -3.90
iter:  22 23:41:12  -109.598421c -6.93  -4.14c
iter:  23 23:41:47  -109.598388c -6.96  -4.31c
iter:  24 23:42:22  -109.598410c -7.25  -4.41c
iter:  25 23:42:57  -109.598428c -7.17  -4.47c
iter:  26 23:43:33  -109.598398c -7.29  -4.58c
iter:  27 23:44:08  -109.598462c -7.53c -4.44c

Converged after 27 iterations.

Dipole moment: (1.610347, 0.903429, -0.206460) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -191.523174
Potential:      +25.550922
External:        +0.000000
XC:             +60.385393
Entropy (-ST):   -2.202134
Local:           -2.910536
--------------------------
Free energy:   -110.699528
Extrapolated:  -109.598462

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.56048    1.45293
  0   285     -0.54176    1.37548
  0   286     -0.51577    1.25882
  0   287     -0.49807    1.17456

  1   284     -0.52607    1.30622
  1   285     -0.51373    1.24930
  1   286     -0.48940    1.13223
  1   287     -0.47762    1.07395


Fermi level: -0.46280

No gap

Forces in eV/Ang:
  0 Pd    0.12169   -0.01850    0.22476
  1 Pd    0.11534    0.02614    0.12308
  2 Pd   -0.01579    0.02233    0.00561
  3 Pd   -0.01553    0.03660    0.06441
  4 Pd   -0.09581   -0.00618   -0.14511
  5 Pd   -0.04877    0.03088   -0.13555
  6 Pd   -0.02152    0.01509    0.09224
  7 Au   -0.08500    0.01929    0.20104
  8 Pd    0.00895   -0.07242   -0.04025
  9 Pd    0.04674   -0.02281    0.00082
 10 Pd    0.02940    0.01434   -0.10264
 11 Pd    0.08067    0.02949   -0.20684
 12 Pd   -0.00979    0.00140   -0.04468
 13 Pd   -0.03673   -0.00903   -0.04993
 14 Pd   -0.03262    0.04938   -0.02294
 15 Pd   -0.00312    0.02730    0.03166
 16 Pd   -0.00132   -0.07186    0.02540
 17 Pd    0.06804    0.10290   -0.01587
 18 Pd    0.07645   -0.02983    0.15279
 19 Pd    0.07609   -0.01607    0.15139
 20 Pd    0.00916   -0.03996   -0.03067
 21 Pd   -0.09510   -0.05253   -0.09571
 22 Au   -0.04942   -0.05176    0.04585
 23 Pd    0.05063    0.01769   -0.19392
 24 Pd    0.00244   -0.00918    0.10152
 25 Pd    0.06669   -0.02440    0.03917
 26 Au   -0.03486    0.02222   -0.20708
 27 Pd   -0.11852   -0.04746   -0.07604
 28 Pd   -0.00553    0.03063    0.03043
 29 Pd   -0.01282   -0.03440   -0.16932
 30 Pd    0.04479   -0.02983   -0.08936
 31 Pd   -0.08537    0.00316   -0.02813
 32 Au   -0.04277   -0.02970   -0.02648
 33 Au    0.05514   -0.05672    0.28286
 34 Pd    0.01198    0.05575    0.14793
 35 Pd    0.02431    0.00868    0.01024
 36 Au   -0.00541    0.15807    0.09867
 37 Au   -0.07224   -0.05522   -0.18903

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319245    0.000603   10.149959    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107062    2.204171   10.121011    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572676    4.026096   10.900347    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784635    1.862457   10.901792    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262906    3.665945   11.665008    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468122    1.484589   11.659758    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968119    3.310708   12.516684    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.158580    1.105405   12.533694    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709673    2.910213   13.329906    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903679    0.737086   13.371128    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373540    2.578845   14.173571    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611444    0.383768   14.150072    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063821    2.188373   14.986385    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261656    0.010058   14.993648    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781931    1.841338   15.791929    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580179    4.005315   15.786563    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513088    1.476287   16.608886    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306670    3.621293   16.599320    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194374    1.094649   17.476274    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992099    3.282631   17.498192    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.857865    0.751934   18.247427    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667567    2.923645   18.237673    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.612419    0.422707   19.138825    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383897    2.551594   19.020833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866635    4.389392   10.115965    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665425    6.588021   10.069527    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.386029    6.221113   10.810855    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.046250    5.828383   11.672031    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.774841    5.484894   12.523061    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477210    5.103953   13.329769    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177435    4.754479   14.134078    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.643328    6.616056   14.970092    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.862325    4.395572   14.979065    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.384558    6.225840   15.770484    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.125936    5.881740   16.658289    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.769435    5.501201   17.450919    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.416875    5.134040   18.340804    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.190608    4.732646   19.052959    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 23:45:01  -111.122333  -2.07
iter:   2 23:45:36  -124.294721  -1.73  -2.11
iter:   3 23:46:11  -110.822548  -2.29  -1.68
iter:   4 23:46:56  -109.763278  -2.82  -2.27
iter:   5 23:47:47  -109.706518  -3.40  -2.70
iter:   6 23:48:37  -109.691269c -4.04  -2.81
iter:   7 23:49:28  -109.673780c -4.45  -2.95
iter:   8 23:50:18  -109.671480c -4.32  -3.14
iter:   9 23:51:09  -109.671018c -4.84  -3.27
iter:  10 23:51:59  -109.669770c -5.25  -3.37
iter:  11 23:52:49  -109.669537c -5.51  -3.47
iter:  12 23:53:39  -109.668560c -5.10  -3.54
iter:  13 23:54:31  -109.668509c -5.73  -3.77
iter:  14 23:55:21  -109.668453c -6.02  -3.82
iter:  15 23:56:12  -109.668324c -6.11  -3.99
iter:  16 23:57:01  -109.668248c -6.14  -3.99
iter:  17 23:57:53  -109.668378c -6.48  -4.17c
iter:  18 23:58:43  -109.668263c -6.99  -4.12c
iter:  19 23:59:34  -109.668270c -7.01  -4.31c
iter:  20 00:00:24  -109.668285c -6.94  -4.40c
iter:  21 00:01:15  -109.668244c -7.24  -4.53c
iter:  22 00:02:05  -109.668260c -7.67c -4.69c

Converged after 22 iterations.

Dipole moment: (1.690089, 0.817715, -0.196555) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -191.812245
Potential:      +25.710455
External:        +0.000000
XC:             +60.434833
Entropy (-ST):   -2.190789
Local:           -2.905909
--------------------------
Free energy:   -110.763654
Extrapolated:  -109.668260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.57034    1.46233
  0   285     -0.54762    1.36849
  0   286     -0.52360    1.26043
  0   287     -0.50290    1.16163

  1   284     -0.53266    1.30210
  1   285     -0.51849    1.23642
  1   286     -0.49536    1.12469
  1   287     -0.48101    1.05354


Fermi level: -0.47029

No gap

Forces in eV/Ang:
  0 Pd    0.08471   -0.01241    0.08934
  1 Pd    0.04588   -0.01269    0.07603
  2 Pd   -0.00519    0.03130   -0.06530
  3 Pd    0.00159   -0.02223    0.02365
  4 Pd   -0.04950   -0.02638   -0.11292
  5 Pd   -0.00355   -0.01097   -0.10853
  6 Pd   -0.02797   -0.02266    0.11103
  7 Au   -0.01310    0.01161    0.12683
  8 Pd   -0.02548    0.01152    0.02729
  9 Pd    0.02655   -0.04584   -0.03432
 10 Pd    0.00279    0.03866   -0.05395
 11 Pd   -0.02600   -0.07373   -0.05869
 12 Pd    0.00932    0.01903    0.04424
 13 Pd   -0.03327   -0.05098    0.01806
 14 Pd    0.01965   -0.06446   -0.02641
 15 Pd    0.04444    0.07397    0.02446
 16 Pd   -0.04290   -0.07608   -0.03195
 17 Pd    0.01883    0.09871   -0.06892
 18 Pd    0.03494    0.00592    0.05483
 19 Pd    0.02499    0.00982    0.02150
 20 Pd    0.07426   -0.06911    0.00403
 21 Pd    0.02506   -0.01813   -0.03298
 22 Au   -0.06687   -0.05693    0.00948
 23 Pd   -0.01154    0.03841   -0.09460
 24 Pd    0.01743    0.01252    0.02199
 25 Pd    0.04187    0.01303    0.06334
 26 Au   -0.02124    0.02565   -0.13103
 27 Pd   -0.08495   -0.00981   -0.02275
 28 Pd   -0.04175    0.04285    0.04453
 29 Pd    0.05733    0.08466   -0.01408
 30 Pd   -0.03953    0.05086   -0.00242
 31 Pd    0.02241   -0.05255    0.00216
 32 Au   -0.02941    0.00360    0.05167
 33 Au    0.02528   -0.02153    0.05589
 34 Pd   -0.00666    0.02870    0.02568
 35 Pd    0.01900   -0.02067   -0.00804
 36 Au    0.02508    0.07232    0.03328
 37 Au   -0.09527   -0.00710   -0.07430

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.341178   -0.001524   10.181735    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.121836    2.203809   10.143798    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569055    4.030559   10.892734    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783203    1.865102   10.908950    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250697    3.662250   11.637883    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463753    1.486837   11.632580    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962844    3.309906   12.533468    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151750    1.108612   12.557934    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709406    2.906943   13.330454    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910058    0.730498   13.370321    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373051    2.587383   14.164878    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613272    0.376273   14.134562    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063195    2.189569   14.992484    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252842    0.003952   14.996959    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782407    1.834273   15.785506    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585548    4.012714   15.787942    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511475    1.465293   16.602204    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315489    3.630879   16.584626    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204111    1.094178   17.493420    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000832    3.281265   17.514069    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.862794    0.744060   18.245047    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665590    2.918625   18.226769    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.605694    0.422803   19.151174    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383458    2.555482   18.992535    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868840    4.389881   10.129344    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673255    6.588356   10.079902    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382799    6.224176   10.773783    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.026294    5.820213   11.661021    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769856    5.490110   12.529728    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484255    5.111650   13.321517    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172457    4.760094   14.126606    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.641421    6.611907   14.967407    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.855860    4.395376   14.985385    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.389849    6.221064   15.778816    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.134007    5.890564   16.671175    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.773235    5.499244   17.451440    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.408870    5.148878   18.361417    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177195    4.725307   19.033321    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 00:03:20  -110.061944  -2.20
iter:   2 00:04:12  -114.043912  -2.34  -2.43
iter:   3 00:05:01  -109.853547  -2.76  -1.93
iter:   4 00:05:52  -109.719675  -3.47  -2.65
iter:   5 00:06:44  -109.720461c -4.03  -3.06
iter:   6 00:07:34  -109.713012c -4.41  -3.05
iter:   7 00:08:24  -109.712958c -4.37  -3.20
iter:   8 00:09:13  -109.710164c -4.89  -3.32
iter:   9 00:09:49  -109.709908c -5.12  -3.49
iter:  10 00:10:24  -109.710166c -5.30  -3.62
iter:  11 00:11:00  -109.709252c -5.45  -3.52
iter:  12 00:11:35  -109.709068c -5.84  -3.82
iter:  13 00:12:11  -109.709100c -5.91  -3.89
iter:  14 00:12:46  -109.708853c -6.23  -4.03c
iter:  15 00:13:22  -109.708837c -6.28  -4.05c
iter:  16 00:13:58  -109.708761c -6.63  -4.29c
iter:  17 00:14:33  -109.708841c -6.78  -4.24c
iter:  18 00:15:08  -109.708806c -7.04  -4.32c
iter:  19 00:15:44  -109.708857c -7.07  -4.48c
iter:  20 00:16:19  -109.708840c -7.40c -4.55c

Converged after 20 iterations.

Dipole moment: (1.745912, 0.992208, -0.215666) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -191.565130
Potential:      +25.439275
External:        +0.000000
XC:             +60.391857
Entropy (-ST):   -2.177145
Local:           -2.886269
--------------------------
Free energy:   -110.797412
Extrapolated:  -109.708840

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.58165    1.47570
  0   285     -0.55396    1.36182
  0   286     -0.53176    1.26172
  0   287     -0.50719    1.14409

  1   284     -0.53995    1.29947
  1   285     -0.52551    1.23239
  1   286     -0.50140    1.11566
  1   287     -0.48676    1.04295


Fermi level: -0.47817

No gap

Forces in eV/Ang:
  0 Pd    0.04334    0.00024   -0.01105
  1 Pd   -0.00593   -0.02507    0.04061
  2 Pd   -0.00540    0.02219   -0.02420
  3 Pd    0.02207   -0.00383    0.00541
  4 Pd   -0.01636   -0.02146   -0.04364
  5 Pd    0.01457   -0.01220   -0.02954
  6 Pd   -0.01587   -0.00534    0.07084
  7 Au   -0.00043    0.00588    0.05904
  8 Pd    0.00202    0.06684    0.02252
  9 Pd   -0.01125   -0.01732   -0.02863
 10 Pd   -0.03765    0.00371   -0.03357
 11 Pd   -0.03069   -0.01871   -0.04640
 12 Pd    0.01637   -0.01590    0.07533
 13 Pd   -0.00170   -0.01633    0.03323
 14 Pd    0.02986   -0.03678   -0.01704
 15 Pd    0.02284    0.02071    0.01065
 16 Pd   -0.02245   -0.00570   -0.05268
 17 Pd   -0.02111    0.01335   -0.04684
 18 Pd    0.00992    0.02970   -0.02121
 19 Pd   -0.00568    0.00034   -0.03508
 20 Pd    0.06274   -0.02621    0.01109
 21 Pd    0.07332   -0.00063   -0.00887
 22 Au   -0.03085   -0.01847   -0.01778
 23 Pd   -0.05616    0.00835   -0.03221
 24 Pd    0.01083    0.00356    0.01982
 25 Pd    0.00413    0.02463    0.05716
 26 Au    0.01782   -0.00993   -0.05956
 27 Pd   -0.02501   -0.00393    0.01567
 28 Pd   -0.04294   -0.00575    0.03789
 29 Pd    0.02033    0.04772   -0.03316
 30 Pd   -0.01933    0.01727    0.00223
 31 Pd    0.02611   -0.03205    0.01506
 32 Au    0.00565   -0.01570    0.07042
 33 Au    0.00946    0.01774    0.00033
 34 Pd   -0.01323    0.01571   -0.00635
 35 Pd    0.00866   -0.02033    0.00495
 36 Au    0.01685   -0.00160   -0.00182
 37 Au   -0.05954    0.01993    0.01494

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356344   -0.002223   10.194884    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.127732    2.200761   10.159412    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566455    4.034942   10.888106    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785440    1.867220   10.913011    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243252    3.658295   11.620969    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463304    1.486995   11.617563    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958805    3.309823   12.548490    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.147953    1.110810   12.575390    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710745    2.913784   13.332479    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911027    0.726325   13.367262    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367465    2.590866   14.156949    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611597    0.373065   14.120528    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064742    2.187081   15.004308    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.249085    0.000515   15.002322    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785852    1.828436   15.780609    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589724    4.016611   15.789398    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509242    1.461392   16.592652    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316837    3.634402   16.572958    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209794    1.097722   17.498276    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004160    3.280030   17.517695    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871300    0.738801   18.244963    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673274    2.916242   18.220376    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.600197    0.422256   19.155103    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376021    2.557211   18.975455    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870831    4.390032   10.139159    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676709    6.591326   10.091208    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.384312    6.223421   10.749588    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014863    5.815361   11.657832    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762789    5.490414   12.537035    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488313    5.118642   13.311593    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.169118    4.763096   14.122351    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.642511    6.607402   14.967839    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.854193    4.392603   14.996438    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.393360    6.221581   15.783125    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.136759    5.896706   16.677159    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775865    5.496244   17.452867    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.405924    5.154623   18.371417    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.165065    4.724164   19.026796    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 00:17:11  -109.787801  -2.57
iter:   2 00:17:46  -110.406741  -3.11  -2.82
iter:   3 00:18:21  -109.745760  -3.45  -2.28
iter:   4 00:18:56  -109.729718  -4.19  -3.01
iter:   5 00:19:31  -109.727295c -4.61  -3.24
iter:   6 00:20:07  -109.726058c -4.72  -3.31
iter:   7 00:20:42  -109.725424c -4.90  -3.45
iter:   8 00:21:17  -109.725246c -5.25  -3.60
iter:   9 00:21:53  -109.728927c -5.38  -3.67
iter:  10 00:22:29  -109.724825c -5.55  -3.41
iter:  11 00:23:04  -109.724724c -5.78  -3.90
iter:  12 00:23:40  -109.724720c -6.07  -4.01c
iter:  13 00:24:14  -109.724613c -6.43  -4.10c
iter:  14 00:24:50  -109.724535c -6.55  -4.21c
iter:  15 00:25:25  -109.724794c -6.58  -4.33c
iter:  16 00:26:01  -109.724460c -6.83  -4.09c
iter:  17 00:26:37  -109.724482c -7.18  -4.44c
iter:  18 00:27:14  -109.724502c -7.41c -4.56c

Converged after 18 iterations.

Dipole moment: (1.936175, 1.092750, -0.225622) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -190.850982
Potential:      +24.804632
External:        +0.000000
XC:             +60.286739
Entropy (-ST):   -2.169539
Local:           -2.880122
--------------------------
Free energy:   -110.809272
Extrapolated:  -109.724502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.58826    1.48464
  0   285     -0.55717    1.35712
  0   286     -0.53654    1.26403
  0   287     -0.50932    1.13355

  1   284     -0.54414    1.29903
  1   285     -0.53062    1.23628
  1   286     -0.50503    1.11242
  1   287     -0.48927    1.03406


Fermi level: -0.48245

No gap

Forces in eV/Ang:
  0 Pd    0.01354    0.00347   -0.02538
  1 Pd   -0.01780   -0.01655    0.02417
  2 Pd   -0.00118    0.01279   -0.00669
  3 Pd    0.01887    0.00811    0.00816
  4 Pd    0.00641   -0.01333   -0.00833
  5 Pd    0.01998   -0.01423    0.00039
  6 Pd   -0.00500   -0.01024    0.03514
  7 Au   -0.00701   -0.00514    0.00626
  8 Pd   -0.00421    0.04738    0.00531
  9 Pd   -0.00608    0.00616   -0.01203
 10 Pd   -0.02469    0.00193   -0.01688
 11 Pd   -0.02926    0.00696   -0.03438
 12 Pd    0.00541   -0.02219    0.04287
 13 Pd    0.00183   -0.00934    0.03124
 14 Pd    0.02731   -0.01868   -0.00980
 15 Pd    0.01985    0.01195   -0.00488
 16 Pd   -0.00443    0.01234   -0.04646
 17 Pd   -0.02973   -0.00594   -0.01077
 18 Pd   -0.00214    0.01736   -0.02621
 19 Pd   -0.01246   -0.00036   -0.01823
 20 Pd    0.02503    0.01092   -0.00018
 21 Pd    0.03940    0.00477   -0.00825
 22 Au    0.00232    0.00405   -0.02386
 23 Pd   -0.04335   -0.00729   -0.00200
 24 Pd   -0.00775   -0.00242    0.01675
 25 Pd   -0.00927    0.01919    0.04321
 26 Au    0.03184   -0.01650   -0.02260
 27 Pd    0.01360    0.00421    0.00624
 28 Pd   -0.03276   -0.01478    0.03817
 29 Pd    0.01131    0.03075   -0.02147
 30 Pd   -0.01360   -0.00478    0.01341
 31 Pd    0.02764   -0.02272    0.01812
 32 Au    0.00711   -0.00759    0.04462
 33 Au    0.00319    0.00824   -0.04597
 34 Pd   -0.01572    0.00795   -0.00220
 35 Pd    0.00613   -0.00315    0.01492
 36 Au    0.00287   -0.02803   -0.01782
 37 Au   -0.02366    0.00762    0.02187

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.366165   -0.002231   10.199792    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129078    2.197435   10.171192    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564994    4.038883   10.885098    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788843    1.869812   10.916793    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240064    3.654611   11.610791    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465495    1.485297   11.609424    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956137    3.308268   12.560886    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.144250    1.111114   12.585598    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710584    2.922395   13.333549    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911353    0.725307   13.364427    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362059    2.593110   14.150175    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607396    0.372926   14.107483    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065896    2.182867   15.014799    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.247113   -0.002584   15.008755    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790958    1.823605   15.776783    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594558    4.020514   15.789425    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507792    1.460618   16.581993    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313938    3.636188   16.566300    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212749    1.101224   17.498530    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004675    3.279295   17.518801    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878255    0.737989   18.244375    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680741    2.915348   18.215241    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.597955    0.422402   19.154081    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367305    2.557020   18.965627    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870381    4.389623   10.147005    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677558    6.595066   10.102766    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.389276    6.221002   10.733420    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010741    5.813356   11.656125    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.754973    5.488840   12.546187    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491789    5.125912   13.302817    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165954    4.763385   14.121662    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646233    6.602149   14.970340    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.853861    4.390254   15.007156    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.395902    6.222099   15.780373    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.135988    5.901147   16.681199    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778196    5.494779   17.455853    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.404598    5.154625   18.374439    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.155861    4.723813   19.024807    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 00:28:06  -109.774667  -2.77
iter:   2 00:28:43  -110.037437  -3.36  -2.87
iter:   3 00:29:19  -109.775586c -3.65  -2.43
iter:   4 00:29:55  -109.734264  -4.36  -2.87
iter:   5 00:30:31  -109.732910c -4.85  -3.29
iter:   6 00:31:06  -109.732227c -4.99  -3.41
iter:   7 00:31:42  -109.731924c -5.11  -3.54
iter:   8 00:32:18  -109.731819c -5.43  -3.70
iter:   9 00:32:54  -109.733350c -5.66  -3.78
iter:  10 00:33:30  -109.731420c -5.87  -3.60
iter:  11 00:34:02  -109.731450c -5.92  -3.99
iter:  12 00:34:34  -109.731375c -6.25  -4.14c
iter:  13 00:35:07  -109.731348c -6.67  -4.26c
iter:  14 00:35:39  -109.731296c -6.73  -4.35c
iter:  15 00:36:11  -109.731361c -6.91  -4.50c
iter:  16 00:36:44  -109.731240c -7.04  -4.44c
iter:  17 00:37:16  -109.731291c -7.52c -4.53c

Converged after 17 iterations.

Dipole moment: (2.031514, 1.212990, -0.238760) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -190.197876
Potential:      +24.255038
External:        +0.000000
XC:             +60.169518
Entropy (-ST):   -2.164940
Local:           -2.875501
--------------------------
Free energy:   -110.813761
Extrapolated:  -109.731291

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.59209    1.49177
  0   285     -0.55853    1.35449
  0   286     -0.53899    1.26628
  0   287     -0.50999    1.12720

  1   284     -0.54614    1.29917
  1   285     -0.53398    1.24288
  1   286     -0.50685    1.11172
  1   287     -0.48950    1.02540


Fermi level: -0.48441

No gap

Forces in eV/Ang:
  0 Pd   -0.01280    0.00084   -0.03380
  1 Pd   -0.01050   -0.00128    0.00469
  2 Pd    0.00531    0.00037    0.00706
  3 Pd    0.01279    0.00544    0.00658
  4 Pd    0.01828    0.00573    0.02165
  5 Pd    0.00621    0.00327    0.01179
  6 Pd   -0.00363   -0.00855    0.00072
  7 Au   -0.00435   -0.01329   -0.00186
  8 Pd   -0.00060    0.01803   -0.00576
  9 Pd   -0.01322    0.01636    0.01114
 10 Pd    0.00031    0.00097   -0.00235
 11 Pd    0.00131    0.01663   -0.00513
 12 Pd   -0.00501   -0.01745   -0.00383
 13 Pd   -0.00310   -0.00380    0.00602
 14 Pd    0.00783    0.01086   -0.00885
 15 Pd   -0.00145   -0.00182   -0.02436
 16 Pd    0.00647    0.01374   -0.02525
 17 Pd   -0.01229   -0.01787    0.01976
 18 Pd   -0.01054   -0.00368   -0.01127
 19 Pd   -0.01198    0.00667    0.00254
 20 Pd   -0.00741    0.01966   -0.00564
 21 Pd   -0.01445    0.00568   -0.00861
 22 Au    0.01039    0.00030   -0.02029
 23 Pd   -0.00381   -0.01498    0.01717
 24 Pd   -0.01270   -0.00630    0.01622
 25 Pd   -0.00147   -0.00089    0.02476
 26 Au    0.02027   -0.01279   -0.01222
 27 Pd    0.02891   -0.00232    0.01665
 28 Pd   -0.00670   -0.00560    0.01767
 29 Pd   -0.00221    0.00110   -0.00810
 30 Pd    0.00570   -0.01234    0.00720
 31 Pd    0.01238   -0.00180    0.00567
 32 Au   -0.00472   -0.00469    0.02645
 33 Au    0.00840    0.00841   -0.05350
 34 Pd   -0.00463   -0.00653    0.00172
 35 Pd   -0.00710    0.01711    0.01740
 36 Au    0.00048   -0.00895   -0.02260
 37 Au    0.00493   -0.00491    0.01964

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.365349   -0.002125   10.195151    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.127449    2.196709   10.172341    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565626    4.039513   10.885349    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790893    1.870269   10.917752    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241967    3.654708   11.612641    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466788    1.485102   11.610592    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955461    3.306944   12.562760    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.143615    1.109591   12.586575    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710236    2.926036   13.333334    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909707    0.726931   13.364826    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361405    2.593183   14.148869    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606566    0.374552   14.105394    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065714    2.180475   15.015858    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.246892   -0.003509   15.010146    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792708    1.824048   15.775513    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595119    4.021145   15.787045    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507849    1.461979   16.577983    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311655    3.635030   16.567994    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211657    1.101437   17.496580    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003028    3.280154   17.518124    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879038    0.739763   18.243941    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680689    2.916003   18.214056    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.598403    0.421538   19.150654    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365570    2.555521   18.967306    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868979    4.388980   10.149045    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677421    6.595615   10.107031    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.392176    6.219320   10.731350    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.013930    5.813410   11.658428    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753033    5.488090   12.549405    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492054    5.127358   13.300922    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166206    4.762144   14.122874    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.648435    6.600919   14.971568    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.853500    4.389371   15.011655    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.397104    6.223231   15.774697    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.134471    5.900672   16.681264    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777666    5.496343   17.458033    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.405645    5.153436   18.370937    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.154966    4.723821   19.027348    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 00:38:06  -109.754265  -3.69
iter:   2 00:38:40  -109.776739  -3.82  -2.99
iter:   3 00:39:14  -109.777392c -4.19  -2.94
iter:   4 00:39:48  -109.732782c -4.77  -2.84
iter:   5 00:40:22  -109.732789c -5.66  -3.79
iter:   6 00:40:56  -109.732811c -5.95  -3.89
iter:   7 00:41:29  -109.732942c -6.03  -4.03c
iter:   8 00:42:03  -109.732943c -6.49  -4.21c
iter:   9 00:42:37  -109.732776c -6.62  -4.30c
iter:  10 00:43:10  -109.732896c -6.86  -4.18c
iter:  11 00:43:44  -109.732790c -7.06  -4.40c
iter:  12 00:44:18  -109.732784c -7.33  -4.61c
iter:  13 00:44:51  -109.732795c -7.65c -4.73c

Converged after 13 iterations.

Dipole moment: (1.947495, 1.276377, -0.246284) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -190.014466
Potential:      +24.103335
External:        +0.000000
XC:             +60.144796
Entropy (-ST):   -2.165442
Local:           -2.883739
--------------------------
Free energy:   -110.815517
Extrapolated:  -109.732795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.59189    1.49330
  0   285     -0.55811    1.35533
  0   286     -0.53861    1.26738
  0   287     -0.50955    1.12802

  1   284     -0.54551    1.29911
  1   285     -0.53398    1.24573
  1   286     -0.50673    1.11412
  1   287     -0.48819    1.02194


Fermi level: -0.48381

No gap

Forces in eV/Ang:
  0 Pd   -0.00130   -0.00063   -0.00391
  1 Pd    0.00208   -0.00403    0.00745
  2 Pd    0.00337    0.00046    0.00048
  3 Pd   -0.00035   -0.00085    0.00351
  4 Pd    0.01030    0.00621    0.01470
  5 Pd    0.00357    0.00568    0.00250
  6 Pd    0.00138   -0.00487    0.00067
  7 Au   -0.00847   -0.01294   -0.01817
  8 Pd   -0.00332   -0.00116   -0.00877
  9 Pd    0.00320    0.00457    0.00737
 10 Pd    0.01105    0.00525   -0.00037
 11 Pd    0.00607    0.00574   -0.01113
 12 Pd   -0.00969   -0.00255   -0.00352
 13 Pd   -0.00315   -0.00652    0.00247
 14 Pd   -0.00571    0.00808   -0.00303
 15 Pd   -0.00219    0.00664   -0.01242
 16 Pd    0.00512    0.00593    0.00217
 17 Pd    0.00113   -0.00344    0.01026
 18 Pd   -0.00402   -0.00845    0.00030
 19 Pd   -0.00862    0.00024    0.01305
 20 Pd   -0.00816    0.00632   -0.00967
 21 Pd   -0.01543    0.00355   -0.00598
 22 Au    0.00276   -0.00084   -0.01886
 23 Pd    0.00238   -0.01104    0.00719
 24 Pd   -0.00295   -0.00306    0.01292
 25 Pd   -0.00232   -0.00359    0.01114
 26 Au    0.01018   -0.00225   -0.00938
 27 Pd    0.01048    0.00157    0.00716
 28 Pd    0.00258   -0.00572    0.00996
 29 Pd    0.00096    0.00146   -0.00901
 30 Pd    0.00726   -0.00892    0.00505
 31 Pd   -0.00185    0.00288    0.00559
 32 Au   -0.00912    0.00221    0.00472
 33 Au    0.00587    0.00145   -0.02556
 34 Pd   -0.00500   -0.00484    0.00587
 35 Pd   -0.00071    0.01683    0.01500
 36 Au   -0.00115    0.00246   -0.02418
 37 Au    0.00689   -0.00595    0.01085

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.604    21.603   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     80.442    80.442   1.4% ||
Hamiltonian:                                12.593     0.068   0.0% |
 Atomic:                                     2.988     1.981   0.0% |
  XC Correction:                             1.007     1.007   0.0% |
 Calculate atomic Hamiltonians:              5.285     5.285   0.1% |
 Communicate:                                0.080     0.080   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.043     0.043   0.0% |
 XC 3D grid:                                 4.128     4.128   0.1% |
LCAO initialization:                        45.967     0.380   0.0% |
 LCAO eigensolver:                           4.113     0.001   0.0% |
  Calculate projections:                     0.024     0.024   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.003     0.003   0.0% |
  Orbital Layouts:                           0.245     0.245   0.0% |
  Potential matrix:                          3.796     3.796   0.1% |
  Sum over cells:                            0.022     0.022   0.0% |
 LCAO to grid:                              40.496    40.496   0.7% |
 Set positions (LCAO WFS):                   0.978     0.210   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.500     0.500   0.0% |
  ST tci:                                    0.207     0.207   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.492     0.492   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                5638.714   332.559   5.7% |-|
 Davidson:                                4590.640   891.675  15.3% |-----|
  Apply H:                                 472.626   462.215   7.9% |--|
   HMM T:                                   10.411    10.411   0.2% |
  Subspace diag:                           779.805     0.039   0.0% |
   calc_h_matrix:                          575.468   120.678   2.1% ||
    Apply H:                               454.790   444.069   7.6% |--|
     HMM T:                                 10.721    10.721   0.2% |
   diagonalize:                             15.039    15.039   0.3% |
   rotate_psi:                             189.259   189.259   3.2% ||
  calc. matrices:                         1665.157   729.308  12.5% |----|
   Apply H:                                935.849   914.992  15.7% |-----|
    HMM T:                                  20.858    20.858   0.4% |
  diagonalize:                             402.463   402.463   6.9% |--|
  rotate_psi:                              378.914   378.914   6.5% |--|
 Density:                                  434.997     0.007   0.0% |
  Atomic density matrices:                   1.428     1.428   0.0% |
  Mix:                                     164.476   164.476   2.8% ||
  Multipole moments:                         0.123     0.123   0.0% |
  Pseudo density:                          268.964   268.956   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              263.002     1.589   0.0% |
  Atomic:                                   41.625    20.570   0.4% |
   XC Correction:                           21.056    21.056   0.4% |
  Calculate atomic Hamiltonians:           125.880   125.880   2.2% ||
  Communicate:                               4.181     4.181   0.1% |
  Poisson:                                   0.918     0.918   0.0% |
  XC 3D grid:                               88.809    88.809   1.5% ||
 Orthonormalize:                            17.515     0.003   0.0% |
  calc_s_matrix:                             2.681     2.681   0.0% |
  inverse-cholesky:                          0.269     0.269   0.0% |
  projections:                               9.945     9.945   0.2% |
  rotate_psi_s:                              4.618     4.618   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      31.140    31.140   0.5% |
-------------------------------------------------------------------
Total:                                              5830.987 100.0%

Memory usage: 919.44 MiB
Date: Mon Mar 27 00:45:02 2023
