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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 02:34:10 2023
Arch:   x86_64
Pid:    85533
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: 174.57 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                   
                   PPd                         
              Pd             Pd    Au          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                APd             Pd             
           Pd             Pd                   
                   APd    Pd                   
              Au    Au       Pd    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd                                  
                          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 Pd     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 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Pd     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 Au     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Au     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 Pd     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 Au     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 02:36:16  -140.954554
iter:   2 02:36:55  -132.626936  -1.33  -1.21
iter:   3 02:37:36  -151.701901  -1.32  -1.26
iter:   4 02:38:14  -125.493300  -1.40  -1.19
iter:   5 02:38:51  -116.699723  -0.72  -1.34
iter:   6 02:39:28  -112.500864  -1.75  -1.69
iter:   7 02:40:07  -111.346431  -2.25  -1.78
iter:   8 02:40:56  -112.691548  -1.92  -1.82
iter:   9 02:41:38  -109.651128  -2.47  -1.85
iter:  10 02:42:39  -109.070022  -2.57  -1.97
iter:  11 02:43:38  -109.046612  -2.55  -2.06
iter:  12 02:44:31  -108.913159c -3.05  -2.15
iter:  13 02:45:12  -108.995940c -3.19  -2.22
iter:  14 02:46:03  -109.017190c -2.85  -2.28
iter:  15 02:46:44  -108.721525  -3.42  -2.34
iter:  16 02:47:28  -108.669006  -3.80  -2.58
iter:  17 02:48:10  -108.660003c -4.06  -2.84
iter:  18 02:48:51  -108.654175c -3.80  -2.95
iter:  19 02:49:35  -108.653113c -4.62  -3.17
iter:  20 02:50:32  -108.655936c -5.03  -3.20
iter:  21 02:51:22  -108.653116c -5.33  -3.17
iter:  22 02:52:04  -108.652034c -5.12  -3.24
iter:  23 02:52:46  -108.651870c -5.47  -3.31
iter:  24 02:53:27  -108.651762c -5.38  -3.37
iter:  25 02:54:22  -108.652303c -5.59  -3.44
iter:  26 02:55:03  -108.652044c -6.02  -3.55
iter:  27 02:55:47  -108.653207c -5.83  -3.61
iter:  28 02:56:28  -108.652132c -5.57  -3.61
iter:  29 02:57:09  -108.651995c -6.33  -3.93
iter:  30 02:57:52  -108.652015c -6.39  -4.03c
iter:  31 02:58:34  -108.651840c -6.39  -4.10c
iter:  32 02:59:18  -108.651897c -7.09  -4.25c
iter:  33 03:00:00  -108.651774c -6.85  -4.28c
iter:  34 03:00:46  -108.651852c -7.24  -4.21c
iter:  35 03:01:29  -108.651876c -7.49c -4.45c

Converged after 35 iterations.

Dipole moment: (0.303844, 0.703807, -0.165747) |e|*Ang

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

Kinetic:       -175.213461
Potential:      +12.667156
External:        +0.000000
XC:             +57.916562
Entropy (-ST):   -2.169685
Local:           -2.937290
--------------------------
Free energy:   -109.736719
Extrapolated:  -108.651876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.53877    1.47062
  0   285     -0.51607    1.37773
  0   286     -0.48639    1.24395
  0   287     -0.46790    1.15526

  1   284     -0.51359    1.36705
  1   285     -0.49967    1.30532
  1   286     -0.48028    1.21504
  1   287     -0.44741    1.05403


Fermi level: -0.43659

No gap

Forces in eV/Ang:
  0 Pd    0.28966    0.08276    0.65017
  1 Pd    0.11640   -0.01491    0.47858
  2 Pd    0.01338    0.06057   -0.17213
  3 Pd   -0.08356    0.03006   -0.02412
  4 Pd    0.09514   -0.09263   -0.32346
  5 Pd    0.06273   -0.09725   -0.34923
  6 Pd   -0.24141    0.00550   -0.10240
  7 Pd   -0.04947    0.09300   -0.26175
  8 Au   -0.19846   -0.33699   -0.23710
  9 Pd   -0.08423    0.09136   -0.18251
 10 Pd    0.31251   -0.09507    0.02396
 11 Pd    0.04401   -0.06471    0.03051
 12 Pd    0.02252    0.29165   -0.16237
 13 Au   -0.24378    0.05007   -0.04824
 14 Pd   -0.09478   -0.02945    0.14611
 15 Au    0.23980   -0.37324    0.33969
 16 Pd    0.02612   -0.12316    0.19940
 17 Pd    0.19768   -0.13013   -0.03994
 18 Pd   -0.07060    0.26265    0.38774
 19 Pd    0.04407   -0.14811    0.21457
 20 Pd    0.15553    0.11123    0.05816
 21 Pd    0.01691   -0.27099    0.07762
 22 Pd    0.00443    0.14251   -0.28497
 23 Pd   -0.17214   -0.09345   -0.37707
 24 Pd   -0.04596   -0.00640    0.26568
 25 Pd   -0.05943    0.00378    0.10460
 26 Pd   -0.00388    0.08103   -0.09253
 27 Pd   -0.15969   -0.15256   -0.40719
 28 Pd   -0.19570    0.03020   -0.38489
 29 Au    0.40764    0.14829   -0.36845
 30 Pd    0.06735   -0.15331   -0.00435
 31 Au    0.04957    0.49010   -0.06880
 32 Pd   -0.45190   -0.27217   -0.11149
 33 Pd    0.34278    0.23407    0.16604
 34 Pd   -0.01731    0.12178    0.25594
 35 Au   -0.24213    0.09429    0.79043
 36 Pd    0.03894    0.07922    0.08244
 37 Au   -0.13166   -0.03782   -0.16764

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308614    0.008276   10.134031    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.086120    2.196721   10.116872    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588737    4.036112   10.871026    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784211    1.834849   10.885827    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.289162    3.654423   11.675118    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491088    1.455749   11.672541    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947755    3.297867   12.516449    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172116    1.108406   12.500514    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.670137    2.897250   13.322204    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886728    0.741873   13.327663    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.413482    2.555073   14.167535    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591800    0.359898   14.168190    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076732    2.227377   14.968128    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.255269    0.005007   14.979540    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783089    1.828897   15.818200    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.611379    3.992731   15.837559    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487427    1.453159   16.642755    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299415    3.650673   16.618820    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170004    1.125371   17.480813    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976302    3.282506   17.463496    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910704    0.743860   18.267081    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691674    2.903850   18.269026    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587842    0.380619   19.051993    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365017    2.555235   19.042782    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864716    4.395783   10.095582    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658201    6.595013   10.079474    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.381844    6.236369   10.878986    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.058511    5.846641   11.666745    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747158    5.498549   12.488200    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.525579    5.143989   13.309069    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.183798    4.747460   14.164705    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.669100    6.643645   14.977484    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.824122    4.369206   14.973215    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.416509    6.251672   15.820193    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.072749    5.874075   16.648408    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.742515    5.504958   17.521083    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488710    5.137082   18.269508    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.163897    4.759009   19.063725    ( 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 03:02:36  -122.443180  -1.23
iter:   2 03:03:29  -185.427979  -0.78  -1.65
iter:   3 03:04:13  -115.999931  -1.40  -1.26
iter:   4 03:04:56  -110.609635  -1.97  -1.88
iter:   5 03:05:38  -109.626431  -2.67  -2.18
iter:   6 03:06:20  -109.183811  -2.51  -2.32
iter:   7 03:07:02  -109.354227  -3.06  -2.41
iter:   8 03:07:45  -109.013231  -3.56  -2.33
iter:   9 03:08:27  -108.968743  -3.59  -2.65
iter:  10 03:09:10  -108.953120c -3.79  -2.77
iter:  11 03:09:53  -108.949561c -4.46  -2.92
iter:  12 03:10:37  -108.947129c -4.57  -2.98
iter:  13 03:11:19  -108.957859c -4.78  -3.04
iter:  14 03:12:01  -108.944823c -4.32  -3.01
iter:  15 03:12:50  -108.942845c -4.91  -3.22
iter:  16 03:14:09  -108.942619c -5.39  -3.42
iter:  17 03:15:22  -108.941936c -5.01  -3.49
iter:  18 03:16:04  -108.942269c -5.34  -3.69
iter:  19 03:16:45  -108.941711c -5.72  -3.74
iter:  20 03:17:25  -108.942336c -5.98  -3.73
iter:  21 03:18:06  -108.941698c -6.19  -3.79
iter:  22 03:18:50  -108.941544c -6.17  -4.13c
iter:  23 03:19:33  -108.941535c -6.79  -4.23c
iter:  24 03:20:16  -108.941540c -7.05  -4.31c
iter:  25 03:21:00  -108.941733c -6.63  -4.39c
iter:  26 03:21:40  -108.941576c -7.22  -4.57c
iter:  27 03:22:25  -108.941730c -7.32  -4.43c
iter:  28 03:23:08  -108.941725c -7.78c -4.71c

Converged after 28 iterations.

Dipole moment: (0.853034, 0.628672, -0.154511) |e|*Ang

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

Kinetic:       -179.807695
Potential:      +16.533532
External:        +0.000000
XC:             +58.355532
Entropy (-ST):   -2.165405
Local:           -2.940393
--------------------------
Free energy:   -110.024428
Extrapolated:  -108.941725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54805    1.48362
  0   285     -0.52490    1.39012
  0   286     -0.48757    1.22155
  0   287     -0.47227    1.14769

  1   284     -0.51492    1.34702
  1   285     -0.49873    1.27391
  1   286     -0.48547    1.21155
  1   287     -0.45579    1.06631


Fermi level: -0.44251

No gap

Forces in eV/Ang:
  0 Pd    0.18583    0.02781    0.26189
  1 Pd    0.10450    0.01027    0.14336
  2 Pd    0.03598   -0.00344   -0.10571
  3 Pd    0.00328   -0.00244   -0.12699
  4 Pd   -0.05889   -0.03792   -0.27065
  5 Pd   -0.03344    0.02159   -0.18929
  6 Pd   -0.09819    0.05652   -0.00265
  7 Pd   -0.08272    0.01259    0.12083
  8 Au    0.13305    0.11329    0.03201
  9 Pd   -0.10445   -0.01624   -0.06379
 10 Pd   -0.03217    0.03408   -0.10802
 11 Pd    0.05677    0.05575   -0.03494
 12 Pd   -0.03778   -0.02161   -0.06370
 13 Au    0.06737   -0.05883    0.00505
 14 Pd    0.03088    0.06915   -0.01685
 15 Au   -0.07644    0.18212   -0.13401
 16 Pd    0.08304   -0.07495   -0.06172
 17 Pd    0.13757   -0.00851   -0.07309
 18 Pd    0.06573    0.00834    0.19377
 19 Pd    0.06182   -0.04058    0.16785
 20 Pd   -0.01962   -0.04915    0.10012
 21 Pd   -0.04961   -0.03672    0.10935
 22 Pd    0.00198    0.03845    0.00121
 23 Pd   -0.10939   -0.00063   -0.15197
 24 Pd   -0.01515   -0.07679    0.05177
 25 Pd    0.08014   -0.04070   -0.01372
 26 Pd    0.00927    0.08678   -0.19524
 27 Pd   -0.20411   -0.08445   -0.14087
 28 Pd   -0.02372    0.00326    0.07073
 29 Au   -0.10795   -0.11231    0.09259
 30 Pd   -0.02307    0.02121   -0.04692
 31 Au   -0.10321   -0.22163    0.07560
 32 Pd    0.12417    0.09843    0.06248
 33 Pd    0.01163   -0.08067   -0.04005
 34 Pd    0.16253    0.03642    0.11947
 35 Au   -0.03090    0.04503    0.23419
 36 Pd   -0.04061    0.07392    0.02870
 37 Au   -0.10027   -0.03313   -0.06444

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.335887    0.013258   10.177993    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100394    2.197522   10.143739    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593043    4.037113   10.855343    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782668    1.835265   10.871159    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284789    3.648092   11.637644    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488803    1.455928   11.643523    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931326    3.304276   12.513816    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161791    1.111929   12.507968    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.680396    2.902148   13.320347    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.873193    0.742154   13.316403    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.417044    2.556691   14.156074    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599116    0.364618   14.165003    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073046    2.231635   14.957338    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.257191   -0.000389   14.979000    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784358    1.835912   15.819664    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.608358    4.004453   15.830419    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497256    1.442014   16.640448    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319223    3.646755   16.609782    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175698    1.132297   17.511209    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984181    3.274613   17.487056    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912075    0.740937   18.279539    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686546    2.893578   18.282955    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588164    0.388148   19.045620    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348926    2.553031   19.017277    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861982    4.387101   10.107405    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665752    6.590574   10.080338    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382785    6.247866   10.855170    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032174    5.833769   11.641785    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740052    5.499601   12.487272    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.522888    5.134890   13.310947    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.182772    4.746317   14.159390    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.658759    6.630200   14.984317    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.827605    4.373931   14.977615    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.425631    6.248051   15.819532    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090421    5.880905   16.667534    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.733550    5.512117   17.565168    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485085    5.147109   18.274582    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.149744    4.754462   19.052733    ( 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 03:24:11  -111.463787  -1.90
iter:   2 03:24:54  -130.559439  -1.53  -2.00
iter:   3 03:25:35  -110.588374  -2.06  -1.59
iter:   4 03:26:25  -109.199299  -2.64  -2.21
iter:   5 03:27:30  -109.092400  -3.44  -2.64
iter:   6 03:28:18  -109.115730c -3.62  -2.78
iter:   7 03:29:00  -109.051465c -4.11  -2.71
iter:   8 03:29:45  -109.047118c -4.55  -2.98
iter:   9 03:30:34  -109.041044c -4.33  -3.06
iter:  10 03:31:19  -109.040341c -4.86  -3.27
iter:  11 03:32:23  -109.039453c -5.31  -3.32
iter:  12 03:33:13  -109.039374c -4.88  -3.40
iter:  13 03:33:56  -109.038825c -5.24  -3.56
iter:  14 03:34:41  -109.037642c -5.64  -3.36
iter:  15 03:35:23  -109.037477c -5.67  -3.73
iter:  16 03:36:05  -109.037603c -5.81  -3.92
iter:  17 03:36:49  -109.037471c -6.22  -4.03c
iter:  18 03:37:33  -109.037368c -6.59  -4.18c
iter:  19 03:38:16  -109.037387c -6.83  -4.32c
iter:  20 03:38:55  -109.037228c -6.87  -4.36c
iter:  21 03:39:38  -109.037299c -7.37  -4.43c
iter:  22 03:40:21  -109.037284c -7.37  -4.53c
iter:  23 03:41:04  -109.037388c -7.35  -4.54c
iter:  24 03:41:45  -109.037445c -7.73c -4.74c

Converged after 24 iterations.

Dipole moment: (0.850028, 0.891816, -0.182808) |e|*Ang

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

Kinetic:       -182.704874
Potential:      +18.884441
External:        +0.000000
XC:             +58.796436
Entropy (-ST):   -2.147866
Local:           -2.939514
--------------------------
Free energy:   -110.111378
Extrapolated:  -109.037445

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.55886    1.49142
  0   285     -0.53043    1.37635
  0   286     -0.49584    1.21921
  0   287     -0.48019    1.14360

  1   284     -0.52051    1.33301
  1   285     -0.50279    1.25203
  1   286     -0.49300    1.20566
  1   287     -0.46600    1.07351


Fermi level: -0.45127

No gap

Forces in eV/Ang:
  0 Pd    0.12489   -0.00886    0.04048
  1 Pd    0.06615   -0.02730   -0.00662
  2 Pd    0.01599    0.00793   -0.05598
  3 Pd    0.05411    0.02113   -0.02975
  4 Pd   -0.12876    0.01564   -0.16276
  5 Pd   -0.06698    0.04970   -0.09881
  6 Pd    0.04237    0.05029    0.09687
  7 Pd   -0.05659   -0.01434    0.19548
  8 Au   -0.00315    0.02505   -0.05032
  9 Pd    0.01421    0.00144    0.02403
 10 Pd   -0.05712    0.01592   -0.07290
 11 Pd   -0.03210    0.01406   -0.08272
 12 Pd    0.03783   -0.09277    0.04767
 13 Au    0.04190   -0.03203    0.01141
 14 Pd   -0.00936   -0.02893   -0.02666
 15 Au   -0.02365    0.06845    0.06488
 16 Pd    0.02692    0.04574   -0.14355
 17 Pd    0.02323    0.01248   -0.08694
 18 Pd    0.10158   -0.03823    0.07683
 19 Pd    0.05343   -0.00518    0.07784
 20 Pd   -0.03349   -0.06975    0.03016
 21 Pd   -0.01889    0.05569   -0.00113
 22 Pd   -0.00350   -0.02289    0.04058
 23 Pd   -0.07132    0.05118   -0.05755
 24 Pd    0.02360   -0.04379    0.00387
 25 Pd    0.08751   -0.05181   -0.00813
 26 Pd   -0.04292    0.03337   -0.06866
 27 Pd   -0.13905   -0.03783    0.00137
 28 Pd   -0.02119   -0.00777    0.05353
 29 Au   -0.02659    0.03365   -0.06046
 30 Pd   -0.01778    0.06462   -0.05357
 31 Au   -0.02603   -0.04711    0.10043
 32 Pd    0.06830    0.04144    0.10126
 33 Pd   -0.02392   -0.05602   -0.04828
 34 Pd    0.12095    0.00002    0.03927
 35 Au    0.03387   -0.00871    0.14813
 36 Pd   -0.05718    0.00999   -0.02613
 37 Au   -0.07785   -0.02439   -0.01369

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.372794    0.015417   10.214651    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119353    2.193403   10.162313    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597838    4.039680   10.836540    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789299    1.839210   10.859013    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263675    3.646211   11.589347    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477997    1.462514   11.609061    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926711    3.315391   12.526400    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147176    1.112656   12.538808    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.682160    2.903850   13.308260    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.867703    0.743772   13.312217    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.414059    2.558680   14.139345    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598214    0.368239   14.150835    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077527    2.223083   14.957382    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.261384   -0.007371   14.979873    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782198    1.834355   15.818178    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.606454    4.015813   15.841839    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506631    1.442120   16.619438    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.335218    3.645032   16.591141    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193506    1.133241   17.543405    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997034    3.267929   17.513713    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909596    0.730051   18.291143    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681309    2.893648   18.290608    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587830    0.390154   19.045009    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.327506    2.558744   18.990642    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863743    4.375893   10.117403    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682399    6.580305   10.080913    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376425    6.259823   10.831509    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.995273    5.819461   11.624290    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.730575    5.499302   12.489977    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.522985    5.137810   13.297274    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180395    4.753842   14.148305    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.650314    6.622969   15.002521    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.833861    4.379023   14.994182    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.430996    6.240673   15.813880    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.117831    5.885897   16.686528    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.731211    5.515516   17.620777    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474846    5.154642   18.274060    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.128791    4.747891   19.042934    ( 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 03:42:44  -110.606695  -1.82
iter:   2 03:43:23  -118.511038  -1.88  -2.11
iter:   3 03:44:01  -109.915840  -2.24  -1.78
iter:   4 03:44:43  -109.151988  -3.01  -2.29
iter:   5 03:45:24  -109.193352  -3.45  -2.79
iter:   6 03:46:15  -109.121330c -3.95  -2.64
iter:   7 03:46:59  -109.113938c -4.32  -2.94
iter:   8 03:47:41  -109.108344c -4.18  -3.03
iter:   9 03:48:24  -109.106482c -4.67  -3.21
iter:  10 03:49:21  -109.106332c -4.83  -3.33
iter:  11 03:50:03  -109.104951c -5.12  -3.38
iter:  12 03:50:45  -109.103667c -5.12  -3.48
iter:  13 03:51:28  -109.104134c -5.56  -3.62
iter:  14 03:52:11  -109.103479c -5.91  -3.79
iter:  15 03:53:08  -109.103749c -5.72  -3.81
iter:  16 03:54:17  -109.103749c -6.04  -3.98
iter:  17 03:55:26  -109.103746c -6.55  -4.05c
iter:  18 03:56:15  -109.103623c -6.41  -4.02c
iter:  19 03:57:06  -109.103582c -6.74  -4.25c
iter:  20 03:57:52  -109.103692c -7.09  -4.36c
iter:  21 03:58:41  -109.103441c -6.98  -4.40c
iter:  22 03:59:27  -109.103612c -7.15  -4.39c
iter:  23 04:00:25  -109.103609c -7.50c -4.88c

Converged after 23 iterations.

Dipole moment: (0.719101, 1.094037, -0.202797) |e|*Ang

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

Kinetic:       -185.744812
Potential:      +21.367622
External:        +0.000000
XC:             +59.268618
Entropy (-ST):   -2.123273
Local:           -2.933400
--------------------------
Free energy:   -110.165245
Extrapolated:  -109.103609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.57355    1.50305
  0   285     -0.53893    1.36298
  0   286     -0.50979    1.23037
  0   287     -0.48844    1.12714

  1   284     -0.52994    1.32334
  1   285     -0.51118    1.23695
  1   286     -0.50321    1.19902
  1   287     -0.47868    1.07887


Fermi level: -0.46287

No gap

Forces in eV/Ang:
  0 Pd    0.04592   -0.02568   -0.05749
  1 Pd    0.01232   -0.05447    0.00316
  2 Pd   -0.02786    0.01115   -0.03057
  3 Pd    0.03470    0.01244    0.00783
  4 Pd   -0.04358   -0.02773   -0.04153
  5 Pd   -0.00334    0.01303   -0.02801
  6 Pd    0.01476   -0.00428    0.07472
  7 Pd    0.01520    0.01387    0.04586
  8 Au   -0.01874    0.05490    0.02023
  9 Pd    0.02352    0.00197    0.04770
 10 Pd   -0.06827    0.06091   -0.03033
 11 Pd   -0.02808    0.02267   -0.07015
 12 Pd    0.02771   -0.02627    0.10048
 13 Au   -0.02938   -0.00802    0.05062
 14 Pd    0.02400   -0.04460   -0.01236
 15 Au   -0.01071   -0.02493   -0.01359
 16 Pd   -0.01800    0.02212   -0.08382
 17 Pd    0.00102    0.01052   -0.05572
 18 Pd    0.02310   -0.01553   -0.00574
 19 Pd    0.00119    0.02360    0.00454
 20 Pd    0.02106   -0.02461    0.00536
 21 Pd   -0.01335    0.01491   -0.04390
 22 Pd    0.00278   -0.03435   -0.02695
 23 Pd   -0.01716    0.04241   -0.01686
 24 Pd    0.02421    0.00786   -0.00767
 25 Pd    0.03973    0.00018    0.02695
 26 Pd   -0.04481    0.00095   -0.03214
 27 Pd   -0.00672    0.01222    0.04527
 28 Pd    0.01067    0.00508    0.04127
 29 Au   -0.05390    0.03444   -0.03538
 30 Pd   -0.00035    0.00460   -0.01895
 31 Au    0.04469   -0.02084    0.04618
 32 Pd    0.02327   -0.02100    0.10152
 33 Pd    0.00767    0.00729   -0.03357
 34 Pd    0.00573    0.00971   -0.01895
 35 Au    0.02645   -0.02146    0.06831
 36 Pd   -0.00527   -0.01373   -0.00832
 37 Au   -0.03784   -0.01738   -0.00602

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.390198    0.013360   10.221662    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.126803    2.185627   10.171033    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595756    4.041871   10.826428    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794671    1.841682   10.855569    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253607    3.641138   11.568832    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475335    1.465281   11.594077    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.924902    3.317851   12.537897    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144829    1.115294   12.551123    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.681190    2.911421   13.307941    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.867594    0.744541   13.315656    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405712    2.567054   14.130638    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595548    0.372445   14.138645    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081469    2.219244   14.968596    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.258161   -0.010416   14.986466    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784938    1.829232   15.816779    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.604704    4.015708   15.841762    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507524    1.443148   16.604642    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.341614    3.645264   16.579007    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200532    1.132902   17.553844    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000821    3.268323   17.523131    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912375    0.724597   18.295944    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677870    2.893583   18.288506    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588186    0.387424   19.039909    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.318597    2.564834   18.979032    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866737    4.373545   10.120499    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691673    6.577773   10.084856    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369534    6.264014   10.819236    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.983362    5.816214   11.622500    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.728794    5.500120   12.495006    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.516335    5.141774   13.289717    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179882    4.755383   14.142985    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.653139    6.617836   15.012802    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.837730    4.377421   15.010936    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.434978    6.240156   15.808666    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.126242    5.889325   16.690884    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.732450    5.514582   17.647987    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471796    5.155878   18.273782    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.117633    4.743663   19.038394    ( 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 04:01:49  -109.292567  -2.50
iter:   2 04:02:31  -110.078571  -2.91  -2.59
iter:   3 04:03:16  -109.331619  -3.14  -2.23
iter:   4 04:04:01  -109.128320  -3.93  -2.50
iter:   5 04:04:44  -109.125996c -4.55  -3.20
iter:   6 04:05:31  -109.123851c -4.70  -3.27
iter:   7 04:06:16  -109.123276c -4.77  -3.38
iter:   8 04:07:00  -109.122327c -5.27  -3.54
iter:   9 04:07:46  -109.121708c -5.46  -3.66
iter:  10 04:08:31  -109.122690c -5.54  -3.65
iter:  11 04:09:15  -109.121670c -5.87  -3.75
iter:  12 04:10:08  -109.121737c -6.10  -4.00c
iter:  13 04:11:12  -109.121618c -6.31  -4.13c
iter:  14 04:11:53  -109.121625c -6.39  -4.24c
iter:  15 04:12:33  -109.121610c -6.83  -4.32c
iter:  16 04:13:16  -109.121481c -7.04  -4.37c
iter:  17 04:14:01  -109.121647c -7.30  -4.34c
iter:  18 04:14:47  -109.121595c -7.30  -4.44c
iter:  19 04:15:31  -109.121600c -7.52c -4.55c

Converged after 19 iterations.

Dipole moment: (0.551768, 1.350159, -0.231589) |e|*Ang

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

Kinetic:       -186.547106
Potential:      +22.008404
External:        +0.000000
XC:             +59.402220
Entropy (-ST):   -2.113104
Local:           -2.928566
--------------------------
Free energy:   -110.178152
Extrapolated:  -109.121600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.58050    1.50851
  0   285     -0.54327    1.35799
  0   286     -0.51658    1.23654
  0   287     -0.49229    1.11908

  1   284     -0.53549    1.32359
  1   285     -0.51641    1.23574
  1   286     -0.50778    1.19459
  1   287     -0.48371    1.07660


Fermi level: -0.46836

No gap

Forces in eV/Ang:
  0 Pd   -0.00367   -0.02704   -0.04770
  1 Pd    0.00535   -0.02606    0.00426
  2 Pd   -0.02658   -0.00374   -0.00320
  3 Pd    0.01050    0.01559    0.03772
  4 Pd    0.00805   -0.00462    0.01789
  5 Pd    0.02243   -0.01443    0.00773
  6 Pd    0.00933   -0.01188    0.02308
  7 Pd    0.00756    0.00227    0.01136
  8 Au   -0.03781    0.02008   -0.00836
  9 Pd    0.01270    0.02506    0.03228
 10 Pd    0.00577    0.01361   -0.01983
 11 Pd   -0.00952    0.00112   -0.05470
 12 Pd   -0.00919   -0.02409    0.05817
 13 Au    0.00277    0.01469    0.01121
 14 Pd    0.01207   -0.03312    0.00276
 15 Au    0.01258   -0.01282    0.00817
 16 Pd   -0.01324    0.02048   -0.00672
 17 Pd   -0.02895    0.01086   -0.00612
 18 Pd   -0.01409   -0.00237   -0.02450
 19 Pd   -0.02463    0.01164   -0.00465
 20 Pd    0.01933    0.00718   -0.00590
 21 Pd    0.00576   -0.01441   -0.03617
 22 Pd    0.01578   -0.00993   -0.03428
 23 Pd    0.00076    0.00491   -0.01369
 24 Pd   -0.00454    0.01699    0.01179
 25 Pd   -0.00576    0.02174    0.02816
 26 Pd    0.00517   -0.02251    0.00331
 27 Pd    0.04802    0.02435    0.02986
 28 Pd   -0.01937    0.01990    0.03227
 29 Au    0.00605    0.03276   -0.03499
 30 Pd   -0.01212   -0.01155   -0.01428
 31 Au    0.00864   -0.00507    0.02603
 32 Pd   -0.01006   -0.00624    0.05340
 33 Pd    0.00969   -0.00303   -0.02820
 34 Pd   -0.02802    0.00073   -0.01330
 35 Au    0.00535    0.00049    0.01594
 36 Pd    0.01152   -0.02328   -0.01892
 37 Au   -0.00429   -0.00949   -0.00575

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.392698    0.009781   10.217012    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.128731    2.181256   10.172887    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592271    4.041710   10.824302    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796859    1.843853   10.859126    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252800    3.639622   11.567353    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477516    1.464138   11.592496    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925589    3.316900   12.542572    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145303    1.115999   12.554845    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.677269    2.915963   13.307525    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.868834    0.747444   13.320101    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404462    2.570409   14.126569    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594145    0.373578   14.130064    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080843    2.215502   14.977427    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.258317   -0.009397   14.989064    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787139    1.824730   15.816662    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.605346    4.015058   15.841569    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506249    1.445555   16.601099    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.339429    3.646715   16.576165    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200137    1.132317   17.552633    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998561    3.269889   17.524251    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914989    0.724350   18.296253    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677798    2.891983   18.284070    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590122    0.385725   19.035219    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.317204    2.566510   18.975570    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866703    4.375037   10.122204    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692753    6.579912   10.088734    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369040    6.262168   10.817128    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.986905    5.818584   11.625874    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.726480    5.502607   12.500357    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.514956    5.145691   13.285234    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178248    4.754384   14.140361    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.654386    6.615033   15.017770    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.838092    4.376956   15.020355    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.436457    6.239297   15.804167    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.124609    5.889974   16.689965    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.733469    5.514488   17.653928    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472600    5.153434   18.271553    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.115215    4.741798   19.036979    ( 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 04:16:38  -109.193712  -3.25
iter:   2 04:17:22  -111.017484  -2.95  -2.73
iter:   3 04:18:11  -109.127930  -3.30  -2.07
iter:   4 04:18:54  -109.128841  -4.33  -3.51
iter:   5 04:19:42  -109.126852c -5.25  -3.38
iter:   6 04:20:27  -109.127015c -5.55  -3.60
iter:   7 04:21:09  -109.126824c -5.52  -3.76
iter:   8 04:21:51  -109.126817c -5.92  -3.83
iter:   9 04:22:37  -109.126645c -6.14  -4.02c
iter:  10 04:23:21  -109.126630c -6.25  -4.21c
iter:  11 04:24:06  -109.126451c -6.74  -4.31c
iter:  12 04:24:52  -109.126560c -6.98  -4.49c
iter:  13 04:25:34  -109.126573c -7.24  -4.59c
iter:  14 04:26:14  -109.126454c -7.27  -4.47c
iter:  15 04:27:02  -109.126489c -7.71c -4.75c

Converged after 15 iterations.

Dipole moment: (0.578487, 1.495291, -0.248566) |e|*Ang

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

Kinetic:       -186.177365
Potential:      +21.693122
External:        +0.000000
XC:             +59.338613
Entropy (-ST):   -2.112925
Local:           -2.924396
--------------------------
Free energy:   -110.182952
Extrapolated:  -109.126489

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.58103    1.50983
  0   285     -0.54314    1.35664
  0   286     -0.51715    1.23842
  0   287     -0.49278    1.12065

  1   284     -0.53551    1.32289
  1   285     -0.51736    1.23940
  1   286     -0.50762    1.19297
  1   287     -0.48329    1.07364


Fermi level: -0.46853

No gap

Forces in eV/Ang:
  0 Pd   -0.00272   -0.01270   -0.01221
  1 Pd    0.00614   -0.00947    0.01301
  2 Pd   -0.00847    0.00034   -0.00258
  3 Pd    0.00513    0.00195    0.02147
  4 Pd    0.01313    0.00395    0.00175
  5 Pd    0.01254   -0.00602   -0.00348
  6 Pd   -0.00871   -0.00459    0.01691
  7 Pd    0.00547   -0.00070   -0.01399
  8 Au   -0.00535    0.01387    0.00512
  9 Pd   -0.00366    0.01313    0.01908
 10 Pd   -0.00103    0.00170   -0.01157
 11 Pd    0.01172    0.01321   -0.02512
 12 Pd   -0.00106    0.00257    0.02645
 13 Au   -0.01809    0.00855    0.00996
 14 Pd    0.00207   -0.00972    0.00056
 15 Au    0.00291   -0.00655   -0.00763
 16 Pd   -0.00455   -0.00021   -0.01762
 17 Pd   -0.01333    0.00487   -0.00480
 18 Pd   -0.01054   -0.00267   -0.00126
 19 Pd   -0.00777   -0.00088    0.00584
 20 Pd    0.00485    0.00101    0.00050
 21 Pd   -0.00513   -0.00651   -0.01987
 22 Pd    0.00878   -0.00532   -0.02797
 23 Pd    0.00341   -0.00849   -0.00993
 24 Pd   -0.00473    0.00417    0.02110
 25 Pd   -0.00097    0.01120    0.03280
 26 Pd    0.01116   -0.01414   -0.01283
 27 Pd    0.02683    0.00953    0.00796
 28 Pd   -0.00822    0.00953    0.01794
 29 Au    0.00214    0.01004   -0.02282
 30 Pd    0.00730   -0.00628   -0.00494
 31 Au    0.00207   -0.00509    0.01978
 32 Pd   -0.02191   -0.01114    0.03386
 33 Pd    0.01127    0.00334   -0.02423
 34 Pd   -0.00898   -0.00156   -0.00333
 35 Au   -0.00769    0.00672    0.00995
 36 Pd   -0.00051   -0.00356   -0.01681
 37 Au    0.00795   -0.00372   -0.00233

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.395084    0.006363   10.212573    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.130572    2.177083   10.174657    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588943    4.041555   10.822273    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798948    1.845925   10.862523    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252029    3.638174   11.565941    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479598    1.463046   11.590988    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926246    3.315991   12.547036    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145755    1.116672   12.558399    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.673526    2.920299   13.307129    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.870018    0.750215   13.324345    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403268    2.573612   14.122684    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592805    0.374660   14.121872    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080246    2.211929   14.985859    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.258466   -0.008424   14.991544    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789240    1.820432   15.816551    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.605959    4.014438   15.841383    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505032    1.447854   16.597716    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.337343    3.648101   16.573452    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199760    1.131759   17.551478    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996404    3.271383   17.525319    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917485    0.724113   18.296549    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677729    2.890456   18.279834    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591970    0.384102   19.030741    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.315874    2.568111   18.972265    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866671    4.376462   10.123832    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693785    6.581955   10.092437    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368569    6.260405   10.815115    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.990287    5.820847   11.629094    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.724270    5.504982   12.505466    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.513640    5.149431   13.280955    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176689    4.753430   14.137856    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.655577    6.612356   15.022514    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.838437    4.376512   15.029349    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.437869    6.238477   15.799870    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.123049    5.890594   16.689087    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.734441    5.514398   17.659600    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473367    5.151100   18.269425    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.112907    4.740018   19.035627    ( 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 04:28:15  -109.182330  -3.29
iter:   2 04:29:03  -110.671269  -3.05  -2.77
iter:   3 04:29:51  -109.129482  -3.38  -2.11
iter:   4 04:30:39  -109.128969  -4.49  -3.53
iter:   5 04:31:28  -109.128745c -5.27  -3.53
iter:   6 04:32:15  -109.129047c -5.43  -3.73
iter:   7 04:33:03  -109.128522c -5.81  -3.72
iter:   8 04:33:51  -109.128682c -6.06  -3.95
iter:   9 04:34:39  -109.128414c -6.10  -4.04c
iter:  10 04:35:28  -109.128495c -6.37  -4.27c
iter:  11 04:36:10  -109.128318c -6.76  -4.27c
iter:  12 04:36:55  -109.128361c -7.03  -4.48c
iter:  13 04:37:45  -109.128355c -7.16  -4.45c
iter:  14 04:38:33  -109.128276c -7.21  -4.66c
iter:  15 04:39:19  -109.128306c -7.62c -4.79c

Converged after 15 iterations.

Dipole moment: (0.603319, 1.632957, -0.265090) |e|*Ang

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

Kinetic:       -185.852767
Potential:      +21.424282
External:        +0.000000
XC:             +59.280317
Entropy (-ST):   -2.112607
Local:           -2.923834
--------------------------
Free energy:   -110.184609
Extrapolated:  -109.128306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.58181    1.51073
  0   285     -0.54340    1.35546
  0   286     -0.51808    1.24028
  0   287     -0.49361    1.12211

  1   284     -0.53601    1.32275
  1   285     -0.51860    1.24273
  1   286     -0.50785    1.19153
  1   287     -0.48325    1.07077


Fermi level: -0.46907

No gap

Forces in eV/Ang:
  0 Pd   -0.00409   -0.00026    0.01805
  1 Pd    0.00577    0.00749    0.02018
  2 Pd    0.00766    0.00326    0.00536
  3 Pd   -0.00347   -0.00932    0.01025
  4 Pd    0.02377    0.01405   -0.00237
  5 Pd    0.00772   -0.00161   -0.00810
  6 Pd   -0.02666    0.00211    0.00875
  7 Pd    0.00282   -0.00345   -0.03694
  8 Au    0.02547    0.00888    0.01820
  9 Pd   -0.02073    0.00318    0.00733
 10 Pd   -0.00146   -0.01261   -0.00373
 11 Pd    0.03456    0.02074    0.00323
 12 Pd    0.00244    0.02566   -0.00594
 13 Au   -0.03674    0.00266    0.00663
 14 Pd   -0.00785    0.01178   -0.00251
 15 Au   -0.00360   -0.00111   -0.02533
 16 Pd    0.00509   -0.01975   -0.02324
 17 Pd   -0.00260   -0.00003   -0.00113
 18 Pd   -0.01302   -0.00153    0.01515
 19 Pd    0.00230   -0.01337    0.01435
 20 Pd   -0.00627   -0.00043    0.00416
 21 Pd   -0.01247   -0.00373   -0.00266
 22 Pd    0.00431    0.00046   -0.01860
 23 Pd    0.00714   -0.02255   -0.00199
 24 Pd   -0.00973   -0.00433    0.02950
 25 Pd   -0.00471    0.00477    0.03650
 26 Pd    0.02210   -0.00965   -0.01961
 27 Pd    0.01450   -0.00243   -0.00957
 28 Pd   -0.00159    0.00246    0.00617
 29 Au    0.00008   -0.01193   -0.01119
 30 Pd    0.02461   -0.00217    0.00279
 31 Au   -0.00559   -0.00459    0.01014
 32 Pd   -0.03512   -0.01321    0.00738
 33 Pd    0.01233    0.00732   -0.02237
 34 Pd    0.00219   -0.00400    0.00212
 35 Au   -0.02039    0.01340    0.00317
 36 Pd   -0.00536    0.01264   -0.01272
 37 Au    0.01814    0.00292    0.00512

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    24.125    24.124   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    109.061   109.061   1.4% ||
Hamiltonian:                                16.124     0.126   0.0% |
 Atomic:                                     2.107     1.061   0.0% |
  XC Correction:                             1.047     1.047   0.0% |
 Calculate atomic Hamiltonians:              8.400     8.400   0.1% |
 Communicate:                                0.349     0.349   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 5.071     5.071   0.1% |
LCAO initialization:                        74.703     0.389   0.0% |
 LCAO eigensolver:                           6.093     0.002   0.0% |
  Calculate projections:                     0.026     0.026   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 1.667     1.667   0.0% |
  Orbital Layouts:                           0.292     0.292   0.0% |
  Potential matrix:                          4.034     4.034   0.1% |
  Sum over cells:                            0.047     0.047   0.0% |
 LCAO to grid:                              66.459    66.459   0.9% |
 Set positions (LCAO WFS):                   1.762     0.919   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.549     0.549   0.0% |
  ST tci:                                    0.227     0.227   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.551     0.551   0.0% |
Redistribute:                                0.783     0.783   0.0% |
SCF-cycle:                                7262.755   474.603   6.3% |--|
 Davidson:                                5805.712  1061.268  14.1% |-----|
  Apply H:                                 643.510   628.195   8.3% |--|
   HMM T:                                   15.316    15.316   0.2% |
  Subspace diag:                          1017.923     0.052   0.0% |
   calc_h_matrix:                          776.443   142.542   1.9% ||
    Apply H:                               633.901   617.746   8.2% |--|
     HMM T:                                 16.154    16.154   0.2% |
   diagonalize:                             19.690    19.690   0.3% |
   rotate_psi:                             221.737   221.737   2.9% ||
  calc. matrices:                         2114.564   846.659  11.3% |----|
   Apply H:                               1267.905  1237.555  16.4% |------|
    HMM T:                                  30.350    30.350   0.4% |
  diagonalize:                             545.875   545.875   7.3% |--|
  rotate_psi:                              422.572   422.572   5.6% |-|
 Density:                                  612.825     0.010   0.0% |
  Atomic density matrices:                   3.681     3.681   0.0% |
  Mix:                                     232.944   232.944   3.1% ||
  Multipole moments:                         0.144     0.144   0.0% |
  Pseudo density:                          376.047   376.036   5.0% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              348.652     2.405   0.0% |
  Atomic:                                   60.709    37.830   0.5% |
   XC Correction:                           22.879    22.879   0.3% |
  Calculate atomic Hamiltonians:           172.348   172.348   2.3% ||
  Communicate:                               3.899     3.899   0.1% |
  Poisson:                                   1.307     1.307   0.0% |
  XC 3D grid:                              107.984   107.984   1.4% ||
 Orthonormalize:                            20.962     0.004   0.0% |
  calc_s_matrix:                             2.950     2.950   0.0% |
  inverse-cholesky:                          0.517     0.517   0.0% |
  projections:                              12.128    12.128   0.2% |
  rotate_psi_s:                              5.363     5.363   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      37.360    37.360   0.5% |
-------------------------------------------------------------------
Total:                                              7525.463 100.0%

Memory usage: 894.94 MiB
Date: Mon Mar 27 04:39:35 2023
