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

User:   lacmarco@node064.cluster
Date:   Mon Mar 27 03:04:22 2023
Arch:   x86_64
Pid:    59408
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 33971, 34027
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*35*140 grid
  Fine grid: 84*70*280 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 172.21 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PPd                         
              Pd             Pd    Au          
              Pd      Au     Pd                
        Pd             Au             Pd       
                PPd             Au             
           Pd             Pd                   
                   PAu    Au                   
              Au    Pd       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 Au     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 Au     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Au     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 Pd     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 03:05:41  -139.083440
iter:   2 03:06:10  -135.317608  -1.33  -1.21
iter:   3 03:06:39  -140.512807  -1.53  -1.24
iter:   4 03:07:09  -125.553881  -1.35  -1.22
iter:   5 03:07:41  -118.419528  -0.69  -1.33
iter:   6 03:08:12  -114.253668  -1.55  -1.66
iter:   7 03:08:43  -111.275397  -2.15  -1.80
iter:   8 03:09:14  -110.140627  -2.05  -1.82
iter:   9 03:09:46  -110.115304  -2.51  -1.89
iter:  10 03:10:17  -108.295602  -2.12  -1.89
iter:  11 03:10:48  -108.472610  -2.87  -2.09
iter:  12 03:11:20  -108.264281c -2.63  -2.12
iter:  13 03:11:51  -108.139310  -3.46  -2.26
iter:  14 03:12:22  -107.945867  -2.98  -2.31
iter:  15 03:12:54  -107.963055c -3.25  -2.49
iter:  16 03:13:25  -107.880812c -3.48  -2.54
iter:  17 03:13:56  -107.862209c -4.03  -2.80
iter:  18 03:14:27  -107.847852c -4.05  -2.85
iter:  19 03:14:58  -107.841284c -4.23  -3.04
iter:  20 03:15:30  -107.842881c -4.85  -3.16
iter:  21 03:16:01  -107.841322c -5.07  -3.16
iter:  22 03:16:32  -107.843868c -5.20  -3.23
iter:  23 03:17:03  -107.842017c -5.40  -3.25
iter:  24 03:17:35  -107.841846c -5.14  -3.34
iter:  25 03:18:06  -107.843101c -5.38  -3.43
iter:  26 03:18:37  -107.842148c -5.85  -3.55
iter:  27 03:19:08  -107.841927c -5.67  -3.76
iter:  28 03:19:39  -107.841282c -5.97  -3.94
iter:  29 03:20:10  -107.841588c -6.28  -4.06c
iter:  30 03:20:41  -107.841218c -6.37  -4.08c
iter:  31 03:21:13  -107.841157c -6.53  -4.19c
iter:  32 03:21:44  -107.841341c -7.17  -4.35c
iter:  33 03:22:15  -107.841378c -7.47c -4.56c

Converged after 33 iterations.

Dipole moment: (1.855178, 0.797217, -0.096130) |e|*Ang

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

Kinetic:       -170.261212
Potential:      +13.589512
External:        +0.000000
XC:             +52.594896
Entropy (-ST):   -2.069594
Local:           -2.729777
--------------------------
Free energy:   -108.876175
Extrapolated:  -107.841378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.46686    1.43531
  0   283     -0.43526    1.29900
  0   284     -0.39616    1.11245
  0   285     -0.38315    1.04781

  1   282     -0.43931    1.31731
  1   283     -0.43182    1.28327
  1   284     -0.41927    1.22457
  1   285     -0.37093    0.98678


Fermi level: -0.37358

No gap

Forces in eV/Ang:
  0 Pd    0.26093    0.07489    0.60876
  1 Pd    0.09373   -0.02515    0.46975
  2 Pd    0.03692    0.12860   -0.07234
  3 Pd   -0.07851    0.01620   -0.02038
  4 Pd    0.01286    0.07108   -0.39396
  5 Pd    0.03793   -0.15368   -0.44666
  6 Pd   -0.20308    0.02341   -0.43719
  7 Pd   -0.02140   -0.12524   -0.35771
  8 Au   -0.01225   -0.10644   -0.22785
  9 Pd   -0.02331   -0.22774   -0.09791
 10 Au   -0.07452   -0.11078   -0.19659
 11 Pd    0.01747   -0.24663   -0.07551
 12 Au    0.28980   -0.24945   -0.36162
 13 Pd   -0.16211   -0.24698   -0.20038
 14 Pd    0.07956   -0.09582    0.17711
 15 Pd   -0.04977   -0.09084    0.09609
 16 Pd   -0.14163   -0.04931    0.17379
 17 Au   -0.02243    0.16551    0.51407
 18 Au   -0.01960   -0.12118    0.85830
 19 Pd    0.23054    0.00876    0.55536
 20 Pd    0.14283    0.10306    0.10004
 21 Pd    0.06168   -0.18831   -0.02808
 22 Pd    0.03050    0.09014   -0.12428
 23 Pd   -0.26534    0.02844   -0.19969
 24 Pd   -0.03546    0.02198    0.27007
 25 Pd   -0.01320    0.01701    0.13548
 26 Pd   -0.04364   -0.00342    0.05148
 27 Pd   -0.14624   -0.11068   -0.29179
 28 Pd   -0.03125    0.19111   -0.20007
 29 Pd    0.04464    0.24812   -0.21908
 30 Pd    0.05380    0.31906   -0.41459
 31 Pd    0.16274    0.01392   -0.31123
 32 Au   -0.09256    0.18765   -0.14022
 33 Au   -0.03592    0.24599   -0.07529
 34 Pd    0.06359    0.19693    0.37762
 35 Au    0.05046   -0.00898    0.70701
 36 Pd    0.00390   -0.01743    0.16755
 37 Pd   -0.20315    0.02221   -0.40073

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305741    0.007489   10.129890    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083852    2.195696   10.115989    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591091    4.042914   10.881005    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784716    1.833463   10.886201    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280934    3.670794   11.668068    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488608    1.450106   11.662798    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951587    3.299659   12.482970    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174923    1.086581   12.490918    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.688758    2.920304   13.323129    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892820    0.709963   13.336123    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374779    2.553502   14.145480    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589146    0.341705   14.157588    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.103460    2.173267   14.948202    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263437   -0.024698   14.964326    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800523    1.822261   15.821300    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582422    4.020970   15.813198    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.470652    1.460544   16.640193    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.277404    3.680237   16.674221    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.175104    1.086988   17.527870    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994949    3.298193   17.497575    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909434    0.743043   18.271268    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696151    2.912118   18.258457    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590449    0.375382   19.068062    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355697    2.567424   19.060521    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865765    4.398621   10.096021    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662824    6.596335   10.082562    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377868    6.227924   10.893387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.059855    5.850829   11.678285    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.763603    5.514640   12.506682    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489279    5.153972   13.324006    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.182443    4.794697   14.123680    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.680418    6.596026   14.953241    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.860055    4.415188   14.970342    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.378639    6.252865   15.796060    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.080838    5.881590   16.660576    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.771773    5.494631   17.512741    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485206    5.127417   18.278019    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.156749    4.765013   19.040417    ( 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 03:23:19  -126.517057  -1.16
iter:   2 03:23:53  -201.040637  -0.64  -1.58
iter:   3 03:24:26  -116.892783  -1.33  -1.21
iter:   4 03:25:01  -110.427830  -1.89  -1.86
iter:   5 03:25:35  -109.057799  -2.53  -2.10
iter:   6 03:26:09  -108.877819  -3.30  -2.23
iter:   7 03:26:44  -108.625271  -2.35  -2.28
iter:   8 03:27:18  -108.235252  -3.44  -2.34
iter:   9 03:27:53  -108.188664  -3.61  -2.61
iter:  10 03:28:28  -108.179902c -3.58  -2.76
iter:  11 03:29:02  -108.181182c -4.10  -2.89
iter:  12 03:29:36  -108.177634c -4.62  -2.87
iter:  13 03:30:11  -108.165182c -4.88  -2.96
iter:  14 03:30:47  -108.163437c -4.52  -3.11
iter:  15 03:31:20  -108.163080c -4.89  -3.21
iter:  16 03:31:56  -108.162470c -5.19  -3.40
iter:  17 03:32:30  -108.162810c -4.96  -3.50
iter:  18 03:33:04  -108.162311c -5.63  -3.71
iter:  19 03:33:39  -108.163306c -5.80  -3.61
iter:  20 03:34:13  -108.162866c -6.05  -3.71
iter:  21 03:34:48  -108.162239c -5.85  -3.86
iter:  22 03:35:22  -108.162513c -6.53  -4.06c
iter:  23 03:35:57  -108.162285c -6.65  -4.10c
iter:  24 03:36:31  -108.162393c -6.80  -4.19c
iter:  25 03:37:08  -108.162063c -6.69  -4.30c
iter:  26 03:37:57  -108.162390c -6.78  -4.00c
iter:  27 03:38:49  -108.162377c -7.18  -4.60c
iter:  28 03:39:41  -108.162416c -7.53c -4.64c

Converged after 28 iterations.

Dipole moment: (1.737329, 1.641375, -0.203859) |e|*Ang

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

Kinetic:       -176.356325
Potential:      +18.697763
External:        +0.000000
XC:             +53.272202
Entropy (-ST):   -2.075436
Local:           -2.738338
--------------------------
Free energy:   -109.200134
Extrapolated:  -108.162416

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.47812    1.44327
  0   283     -0.44649    1.30780
  0   284     -0.40239    1.09730
  0   285     -0.38873    1.02929

  1   282     -0.44462    1.29933
  1   283     -0.43951    1.27590
  1   284     -0.42234    1.19484
  1   285     -0.37946    0.98298


Fermi level: -0.38287

No gap

Forces in eV/Ang:
  0 Pd    0.16368   -0.00230    0.21594
  1 Pd    0.06118   -0.01696    0.09592
  2 Pd    0.03147    0.03147   -0.08405
  3 Pd    0.03303   -0.01983   -0.06372
  4 Pd   -0.11506   -0.00444   -0.26023
  5 Pd   -0.05895   -0.01636   -0.28122
  6 Pd   -0.03530    0.03707   -0.03056
  7 Pd   -0.10237    0.02198    0.04407
  8 Au   -0.05291   -0.01972   -0.05653
  9 Pd    0.07761    0.01542   -0.11580
 10 Au    0.12075    0.04425    0.00956
 11 Pd    0.02374    0.06871   -0.12669
 12 Au   -0.13668    0.04306    0.10035
 13 Pd    0.00363    0.11227    0.03509
 14 Pd   -0.02094    0.12165   -0.05645
 15 Pd   -0.03326    0.03742   -0.03672
 16 Pd    0.15296    0.01329   -0.10780
 17 Au    0.17638   -0.12651   -0.33339
 18 Au    0.12152    0.00456    0.27593
 19 Pd    0.06412   -0.02267    0.17552
 20 Pd    0.01053   -0.03060    0.09949
 21 Pd    0.00395   -0.03659    0.06565
 22 Pd   -0.01044    0.02549    0.03685
 23 Pd   -0.23418    0.00580    0.06781
 24 Pd    0.02884   -0.00466    0.06371
 25 Pd    0.10859   -0.04599   -0.03164
 26 Pd   -0.02149    0.03542   -0.10362
 27 Pd   -0.15065   -0.05583   -0.22170
 28 Pd   -0.05491   -0.01446   -0.03913
 29 Pd    0.00241   -0.09732   -0.04354
 30 Pd   -0.07541   -0.10548   -0.01508
 31 Pd   -0.09980   -0.06288    0.09489
 32 Au   -0.00646    0.00128    0.10062
 33 Au    0.00159   -0.15091   -0.00356
 34 Pd    0.12166    0.02788    0.11516
 35 Au    0.07718   -0.00637    0.32440
 36 Pd   -0.09040    0.10124    0.11681
 37 Pd   -0.08338    0.09090   -0.01979

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331351    0.009134   10.170427    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093328    2.193091   10.139082    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595677    4.049839   10.869427    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786537    1.831581   10.878303    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267939    3.672093   11.627884    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482750    1.444290   11.618838    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942318    3.304548   12.468276    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162524    1.085931   12.486894    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.682319    2.915305   13.310769    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901212    0.705937   13.320217    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.386860    2.555799   14.141571    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592341    0.343368   14.140992    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.095028    2.171888   14.950595    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.259721   -0.018000   14.963276    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800128    1.833902   15.819284    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577301    4.022985   15.811398    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484749    1.460824   16.632145    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.297255    3.669811   16.648736    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.188675    1.084424   17.581720    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008257    3.295791   17.532069    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914298    0.742129   18.285340    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698182    2.903077   18.265342    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590018    0.380634   19.069157    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.321811    2.568821   19.063278    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868200    4.398641   10.110288    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675060    6.591444   10.082356    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.374265    6.231938   10.882701    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.038681    5.841541   11.645169    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.756447    5.517842   12.497045    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490698    5.149034   13.313375    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175083    4.790625   14.111355    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673016    6.589100   14.956288    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.856945    4.420124   14.978415    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.377906    6.241667   15.793727    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096547    5.889843   16.683546    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.781998    5.493664   17.568343    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474838    5.138695   18.295820    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.141911    4.776105   19.027900    ( 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 03:40:55  -115.790760  -1.69
iter:   2 03:41:42  -159.206092  -1.07  -1.76
iter:   3 03:42:32  -112.743385  -1.70  -1.37
iter:   4 03:43:08  -108.802023  -2.21  -2.01
iter:   5 03:43:43  -108.481623  -3.07  -2.43
iter:   6 03:44:17  -108.370341  -3.16  -2.55
iter:   7 03:44:52  -108.318362c -3.68  -2.65
iter:   8 03:45:27  -108.296934c -4.43  -2.76
iter:   9 03:46:01  -108.282419c -4.10  -2.87
iter:  10 03:46:36  -108.278669c -4.30  -3.05
iter:  11 03:47:10  -108.276245c -4.87  -3.17
iter:  12 03:47:45  -108.276473c -4.95  -3.24
iter:  13 03:48:19  -108.277283c -5.06  -3.20
iter:  14 03:48:54  -108.272441c -5.02  -3.32
iter:  15 03:49:28  -108.272221c -5.51  -3.50
iter:  16 03:50:03  -108.271987c -5.74  -3.63
iter:  17 03:50:38  -108.272078c -5.75  -3.78
iter:  18 03:51:12  -108.272399c -5.82  -3.94
iter:  19 03:51:48  -108.271715c -6.08  -3.95
iter:  20 03:52:22  -108.272012c -6.22  -3.71
iter:  21 03:52:57  -108.271752c -6.53  -4.22c
iter:  22 03:53:31  -108.271784c -6.99  -4.36c
iter:  23 03:54:05  -108.271758c -7.10  -4.45c
iter:  24 03:54:39  -108.271868c -7.08  -4.50c
iter:  25 03:55:14  -108.271914c -7.48c -4.76c

Converged after 25 iterations.

Dipole moment: (1.275136, 1.124021, -0.145445) |e|*Ang

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

Kinetic:       -181.466422
Potential:      +22.910691
External:        +0.000000
XC:             +54.049256
Entropy (-ST):   -2.064864
Local:           -2.733008
--------------------------
Free energy:   -109.304346
Extrapolated:  -108.271914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.48814    1.44200
  0   283     -0.45701    1.30864
  0   284     -0.41280    1.09770
  0   285     -0.39570    1.01248

  1   282     -0.45248    1.28800
  1   283     -0.44526    1.25457
  1   284     -0.42857    1.17502
  1   285     -0.38978    0.98290


Fermi level: -0.39320

No gap

Forces in eV/Ang:
  0 Pd    0.11613   -0.04386   -0.05752
  1 Pd    0.04374   -0.03200   -0.05544
  2 Pd   -0.00270   -0.01441   -0.06856
  3 Pd    0.04940   -0.00045   -0.08189
  4 Pd   -0.10087   -0.04505   -0.14432
  5 Pd   -0.06630    0.07007   -0.11266
  6 Pd   -0.01959    0.02641    0.16759
  7 Pd   -0.02938    0.05786    0.20320
  8 Au    0.02428    0.03773   -0.02106
  9 Pd   -0.04029    0.05702    0.02027
 10 Au   -0.07153    0.03174   -0.15169
 11 Pd    0.02619    0.07553   -0.06616
 12 Au    0.04776   -0.02189    0.08558
 13 Pd    0.00232    0.01273    0.04651
 14 Pd   -0.02794   -0.01081   -0.03718
 15 Pd   -0.00111    0.02653    0.01065
 16 Pd    0.07637   -0.02258   -0.07987
 17 Au    0.06520   -0.05483   -0.04422
 18 Au    0.06982    0.05607    0.15247
 19 Pd    0.00845    0.00477    0.07453
 20 Pd    0.03652   -0.05041    0.03757
 21 Pd   -0.00449   -0.00729    0.01938
 22 Pd   -0.02182   -0.01145   -0.00300
 23 Pd   -0.09223    0.07341   -0.01603
 24 Pd    0.05764   -0.02175   -0.03627
 25 Pd    0.09548   -0.03123   -0.04838
 26 Pd   -0.00945    0.01660   -0.12787
 27 Pd   -0.12430   -0.04403   -0.03096
 28 Pd   -0.05470   -0.01088    0.06017
 29 Pd   -0.03138   -0.07657   -0.02325
 30 Pd    0.01822   -0.02188   -0.04325
 31 Pd   -0.06857    0.01140    0.09944
 32 Au   -0.04312   -0.00715    0.10530
 33 Au    0.03436   -0.02813   -0.00096
 34 Pd    0.09315   -0.00485    0.01711
 35 Au    0.00621   -0.01770    0.16179
 36 Pd    0.04233   -0.00580   -0.00018
 37 Pd   -0.10570    0.02563   -0.01269

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.363819    0.004259   10.188102    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.105420    2.186778   10.147308    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597842    4.052483   10.852919    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793788    1.830854   10.862141    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247014    3.666833   11.582820    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470601    1.450185   11.576121    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932556    3.311048   12.481134    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152159    1.092723   12.510993    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.682852    2.917322   13.299056    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898722    0.709758   13.314721    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.380730    2.560210   14.114538    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597955    0.352335   14.122501    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.101995    2.164813   14.959946    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.256312   -0.016146   14.967232    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796764    1.836406   15.815026    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574155    4.026738   15.813387    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500874    1.456943   16.618677    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.315855    3.658902   16.636926    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.205122    1.090122   17.640156    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.018547    3.295516   17.566101    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923815    0.735455   18.298696    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699221    2.895452   18.271051    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586935    0.382468   19.067636    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.289077    2.580833   19.059608    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877513    4.395667   10.114813    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694825    6.584733   10.076721    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370644    6.236225   10.859275    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008474    5.829276   11.621641    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.744565    5.520100   12.499116    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487208    5.138429   13.302236    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175122    4.789517   14.093965    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661397    6.587810   14.968657    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.847880    4.423692   14.996134    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382269    6.235429   15.791560    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.118527    5.895395   16.701430    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.788257    5.490452   17.627063    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476482    5.142777   18.306080    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.116680    4.785318   19.015181    ( 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 03:56:06  -110.824245  -1.78
iter:   2 03:56:40  -119.340662  -1.72  -2.00
iter:   3 03:57:15  -109.759350  -2.14  -1.74
iter:   4 03:57:47  -108.437254  -2.86  -2.19
iter:   5 03:58:20  -108.416119  -3.33  -2.66
iter:   6 03:58:53  -108.363112c -3.88  -2.66
iter:   7 03:59:25  -108.349645c -4.25  -2.88
iter:   8 03:59:58  -108.342439c -4.08  -3.00
iter:   9 04:00:31  -108.340582c -4.70  -3.19
iter:  10 04:01:03  -108.340841c -4.94  -3.27
iter:  11 04:01:36  -108.339034c -5.13  -3.32
iter:  12 04:02:09  -108.337312c -4.94  -3.46
iter:  13 04:02:41  -108.337294c -5.57  -3.62
iter:  14 04:03:14  -108.336856c -5.76  -3.76
iter:  15 04:03:46  -108.337358c -5.68  -3.78
iter:  16 04:04:19  -108.337188c -6.25  -3.97
iter:  17 04:04:51  -108.337225c -6.56  -4.03c
iter:  18 04:05:23  -108.337357c -6.49  -4.07c
iter:  19 04:05:55  -108.337192c -6.63  -4.19c
iter:  20 04:06:28  -108.337260c -6.93  -4.31c
iter:  21 04:07:01  -108.337128c -7.11  -4.35c
iter:  22 04:07:33  -108.337195c -7.24  -4.50c
iter:  23 04:08:06  -108.337210c -7.13  -4.66c
iter:  24 04:08:38  -108.337181c -7.77c -4.78c

Converged after 24 iterations.

Dipole moment: (1.088788, 1.191153, -0.154492) |e|*Ang

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

Kinetic:       -186.655474
Potential:      +27.165346
External:        +0.000000
XC:             +54.914364
Entropy (-ST):   -2.046723
Local:           -2.738056
--------------------------
Free energy:   -109.360542
Extrapolated:  -108.337181

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50404    1.44888
  0   283     -0.47260    1.31503
  0   284     -0.42427    1.08424
  0   285     -0.40480    0.98710

  1   282     -0.46797    1.29399
  1   283     -0.45444    1.23107
  1   284     -0.43738    1.14888
  1   285     -0.40294    0.97778


Fermi level: -0.40738

No gap

Forces in eV/Ang:
  0 Pd    0.06447   -0.02773   -0.09157
  1 Pd    0.03426   -0.03319   -0.02961
  2 Pd   -0.04991   -0.01566   -0.05954
  3 Pd   -0.00544    0.02988   -0.03480
  4 Pd   -0.00228   -0.06231   -0.05123
  5 Pd    0.01602    0.01400   -0.03715
  6 Pd    0.01263   -0.00424    0.08304
  7 Pd    0.01108   -0.00306    0.04728
  8 Au   -0.06028    0.06414    0.01145
  9 Pd   -0.02537    0.01099    0.03858
 10 Au   -0.01764    0.04394   -0.03323
 11 Pd   -0.04180    0.00373   -0.01945
 12 Au   -0.03047    0.00301    0.11942
 13 Pd   -0.00093    0.00420    0.05758
 14 Pd    0.03817   -0.06063    0.00058
 15 Pd    0.01576    0.00427    0.02901
 16 Pd    0.01999   -0.00670   -0.04432
 17 Au   -0.01141   -0.02362   -0.03512
 18 Au   -0.00129    0.05477    0.04762
 19 Pd   -0.02562    0.01017    0.00497
 20 Pd    0.02891   -0.04800   -0.00715
 21 Pd   -0.02953    0.00120   -0.03796
 22 Pd    0.00715   -0.01333   -0.02548
 23 Pd    0.03258    0.05215   -0.02261
 24 Pd    0.02862   -0.03112   -0.02519
 25 Pd    0.01356    0.01596    0.00398
 26 Pd   -0.01439    0.01142   -0.07174
 27 Pd   -0.00239    0.00632    0.01710
 28 Pd   -0.03407   -0.00288    0.06272
 29 Pd   -0.01980    0.07508   -0.00894
 30 Pd   -0.02327   -0.00172    0.00749
 31 Pd   -0.01002   -0.00907    0.10185
 32 Au    0.02508   -0.02176    0.10042
 33 Au    0.05618    0.00403   -0.05580
 34 Pd    0.02458   -0.00366   -0.03222
 35 Au   -0.02685    0.00615    0.02301
 36 Pd    0.04548   -0.03941   -0.06877
 37 Pd   -0.04102   -0.00629    0.05060

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.382202    0.000049   10.185923    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.113554    2.180894   10.148808    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592537    4.052082   10.840459    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794654    1.834327   10.853410    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240927    3.658103   11.561589    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469521    1.452238   11.556647    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.930659    3.312461   12.491848    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149984    1.093424   12.520865    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.674572    2.925121   13.296207    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895845    0.711031   13.316517    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.378363    2.566737   14.103782    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594212    0.354351   14.114161    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.099282    2.163024   14.976580    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254724   -0.015015   14.974839    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801033    1.830299   15.814360    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574829    4.028098   15.817499    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508048    1.455200   16.609702    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.320444    3.652817   16.628283    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.209863    1.097742   17.666228    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.019406    3.296506   17.578855    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.930327    0.728071   18.302351    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696041    2.892609   18.268123    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587213    0.381928   19.063933    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.282054    2.590199   19.055840    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883299    4.391136   10.114703    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.702018    6.584850   10.076308    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367566    6.239010   10.844171    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.999186    5.826247   11.614615    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736885    5.520968   12.506039    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484209    5.145728   13.297125    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.171482    4.789299   14.089024    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657216    6.585656   14.983872    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.848623    4.422619   15.013206    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.390168    6.233926   15.783597    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.128131    5.897422   16.704420    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.787389    5.490434   17.649937    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481479    5.139826   18.301807    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.104102    4.787719   19.016711    ( 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 04:09:26  -108.836764  -2.47
iter:   2 04:09:59  -112.728678  -2.34  -2.35
iter:   3 04:10:31  -108.608861  -2.68  -1.95
iter:   4 04:11:04  -108.398595  -3.45  -2.53
iter:   5 04:11:37  -108.368554c -4.02  -2.92
iter:   6 04:12:09  -108.367631c -4.64  -3.08
iter:   7 04:12:42  -108.360516c -4.77  -3.21
iter:   8 04:13:14  -108.359443c -4.85  -3.43
iter:   9 04:13:47  -108.360099c -5.37  -3.56
iter:  10 04:14:19  -108.358357c -5.62  -3.68
iter:  11 04:14:52  -108.358988c -5.46  -3.63
iter:  12 04:15:24  -108.358414c -6.11  -3.90
iter:  13 04:15:57  -108.358438c -6.44  -4.11c
iter:  14 04:16:30  -108.358252c -6.23  -4.16c
iter:  15 04:17:02  -108.358384c -6.78  -4.32c
iter:  16 04:17:35  -108.358484c -7.07  -4.50c
iter:  17 04:18:08  -108.358357c -7.36  -4.57c
iter:  18 04:18:41  -108.358487c -7.36  -4.59c
iter:  19 04:19:14  -108.358478c -7.59c -4.72c

Converged after 19 iterations.

Dipole moment: (1.348357, 1.302315, -0.166171) |e|*Ang

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

Kinetic:       -188.587840
Potential:      +28.727017
External:        +0.000000
XC:             +55.259434
Entropy (-ST):   -2.037994
Local:           -2.738092
--------------------------
Free energy:   -109.377475
Extrapolated:  -108.358478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51143    1.45592
  0   283     -0.47886    1.31789
  0   284     -0.42821    1.07588
  0   285     -0.40821    0.97605

  1   282     -0.47436    1.29755
  1   283     -0.45753    1.21903
  1   284     -0.44138    1.14098
  1   285     -0.40909    0.98047


Fermi level: -0.41300

No gap

Forces in eV/Ang:
  0 Pd    0.02182   -0.01639   -0.05107
  1 Pd    0.02241   -0.01583   -0.00151
  2 Pd   -0.02366   -0.00485   -0.00492
  3 Pd   -0.00103    0.01747    0.01152
  4 Pd    0.01485   -0.01925   -0.00480
  5 Pd    0.02122   -0.00514    0.01062
  6 Pd   -0.01349   -0.01332    0.03410
  7 Pd    0.01488   -0.01524   -0.00578
  8 Au   -0.00342    0.03093    0.00283
  9 Pd   -0.03753    0.01707    0.03019
 10 Au   -0.04487    0.01861   -0.03800
 11 Pd   -0.00582    0.02419   -0.04784
 12 Au    0.00622   -0.01249    0.05788
 13 Pd   -0.00711   -0.01391    0.02539
 14 Pd    0.01479   -0.03356    0.00379
 15 Pd    0.01810   -0.00139    0.00986
 16 Pd   -0.00423    0.00503    0.00053
 17 Au   -0.02070    0.03861    0.02121
 18 Au   -0.01221    0.01755    0.03219
 19 Pd   -0.03057    0.00214    0.00057
 20 Pd    0.01050   -0.02953   -0.01934
 21 Pd   -0.01333   -0.00604   -0.03646
 22 Pd    0.02728   -0.00082   -0.04076
 23 Pd    0.03987    0.01776   -0.01804
 24 Pd   -0.00334   -0.01097    0.00455
 25 Pd   -0.01066    0.01400    0.03564
 26 Pd   -0.00349   -0.00224   -0.02686
 27 Pd    0.03375    0.01511    0.01536
 28 Pd   -0.01870    0.00942    0.03811
 29 Pd   -0.02497    0.03781   -0.03889
 30 Pd    0.01298   -0.00011   -0.00508
 31 Pd    0.00306    0.00100    0.07154
 32 Au    0.00469   -0.03083    0.05780
 33 Au    0.04189   -0.00230   -0.01974
 34 Pd   -0.02440   -0.00756   -0.00526
 35 Au   -0.01779    0.02028   -0.00184
 36 Pd    0.01014   -0.02200   -0.08269
 37 Pd    0.00523   -0.01959    0.01973

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.394238   -0.004044   10.179943    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120631    2.176156   10.150196    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587544    4.051581   10.834245    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795349    1.837931   10.851101    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.239379    3.652055   11.549894    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471406    1.452243   11.547796    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927297    3.311475   12.500830    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150265    1.091800   12.524587    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.670917    2.932306   13.294755    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889730    0.714324   13.320519    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.371506    2.572252   14.093438    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592521    0.359615   14.102358    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.098507    2.160598   14.992044    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.253011   -0.015764   14.981646    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804375    1.824289   15.814081    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577398    4.028793   15.820131    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511678    1.455339   16.605395    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.321016    3.655194   16.625453    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.211239    1.103186   17.684355    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015995    3.296961   17.585974    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.934542    0.720634   18.301980    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693045    2.890144   18.262394    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591234    0.381909   19.056763    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.282537    2.596520   19.052263    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885315    4.387818   10.116064    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.704466    6.586363   10.081093    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365699    6.240052   10.833313    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.998780    5.826582   11.611857    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.730582    5.522660   12.513868    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479308    5.152641   13.288724    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.171641    4.788306   14.085787    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655014    6.584533   15.001023    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.849153    4.417743   15.029150    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.399320    6.231595   15.777860    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.129485    5.897398   16.706282    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.785290    5.493322   17.662252    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483994    5.136508   18.289222    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.099036    4.786655   19.019523    ( 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 04:20:02  -108.761241  -2.70
iter:   2 04:20:34  -114.956541  -2.25  -2.37
iter:   3 04:21:07  -108.721245  -2.70  -1.85
iter:   4 04:21:40  -108.397580  -3.39  -2.52
iter:   5 04:22:13  -108.373320  -4.13  -3.00
iter:   6 04:22:46  -108.373955c -4.78  -3.28
iter:   7 04:23:19  -108.369556c -5.03  -3.32
iter:   8 04:23:52  -108.369044c -5.03  -3.47
iter:   9 04:24:25  -108.368561c -5.54  -3.69
iter:  10 04:24:57  -108.369397c -5.87  -3.74
iter:  11 04:25:30  -108.368874c -5.69  -3.86
iter:  12 04:26:02  -108.368632c -6.10  -3.99
iter:  13 04:26:34  -108.368894c -6.10  -3.77
iter:  14 04:27:06  -108.368574c -6.62  -4.04c
iter:  15 04:27:38  -108.368510c -6.57  -4.34c
iter:  16 04:28:08  -108.368408c -7.04  -4.53c
iter:  17 04:28:39  -108.368510c -7.43c -4.52c

Converged after 17 iterations.

Dipole moment: (1.598096, 1.438505, -0.180113) |e|*Ang

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

Kinetic:       -189.273156
Potential:      +29.279629
External:        +0.000000
XC:             +55.376267
Entropy (-ST):   -2.033989
Local:           -2.734256
--------------------------
Free energy:   -109.385505
Extrapolated:  -108.368510

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51512    1.46060
  0   283     -0.48145    1.31828
  0   284     -0.42986    1.07164
  0   285     -0.40927    0.96884

  1   282     -0.47721    1.29907
  1   283     -0.45705    1.20480
  1   284     -0.44326    1.13790
  1   285     -0.41235    0.98425


Fermi level: -0.41550

No gap

Forces in eV/Ang:
  0 Pd   -0.00977   -0.00567   -0.02140
  1 Pd    0.00502   -0.00055    0.00061
  2 Pd    0.00498   -0.00065    0.01135
  3 Pd    0.00858   -0.00187    0.03127
  4 Pd    0.01990    0.01696    0.00963
  5 Pd    0.01795   -0.01463    0.00824
  6 Pd   -0.01233   -0.00970    0.00479
  7 Pd   -0.00564   -0.00060   -0.00715
  8 Au   -0.00750    0.00888    0.00307
  9 Pd   -0.01393    0.01417    0.02537
 10 Au    0.01291   -0.00138   -0.00193
 11 Pd    0.00517   -0.00113   -0.02561
 12 Au   -0.02230   -0.01965    0.00098
 13 Pd   -0.00644   -0.00646    0.00432
 14 Pd    0.00791   -0.01249   -0.00221
 15 Pd    0.00291   -0.00698   -0.02412
 16 Pd   -0.00153    0.01785   -0.00199
 17 Au   -0.01178    0.01379    0.01439
 18 Au   -0.02570   -0.00594    0.01371
 19 Pd   -0.01057   -0.00398    0.01046
 20 Pd    0.00949    0.00572   -0.01257
 21 Pd    0.00072   -0.00406   -0.01755
 22 Pd    0.02373    0.00456   -0.01660
 23 Pd    0.01417    0.00385    0.00095
 24 Pd   -0.01905    0.00295    0.01585
 25 Pd   -0.01379    0.00031    0.03229
 26 Pd    0.01029   -0.00812   -0.00118
 27 Pd    0.02980    0.00895    0.00336
 28 Pd   -0.00994    0.00165    0.03158
 29 Pd   -0.00144    0.02393   -0.01839
 30 Pd    0.00801    0.00216   -0.01644
 31 Pd    0.00661   -0.00946    0.01675
 32 Au    0.00128   -0.01152    0.00735
 33 Au    0.01015    0.01651   -0.04750
 34 Pd   -0.01584    0.00057    0.00995
 35 Au   -0.02194   -0.00062   -0.00649
 36 Pd   -0.00167   -0.00384   -0.03772
 37 Pd    0.01988   -0.01168    0.01317

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.396117   -0.006038   10.174512    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.123120    2.174738   10.149860    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586636    4.051126   10.833787    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796710    1.838713   10.854266    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241444    3.652273   11.548233    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474169    1.450666   11.546766    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925233    3.309982   12.504715    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149622    1.091529   12.525450    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.668593    2.935733   13.295112    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886392    0.717267   13.325090    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.371629    2.573833   14.090703    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592465    0.360990   14.096217    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.094826    2.157786   14.997106    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.251952   -0.016409   14.984471    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806367    1.820961   15.813497    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578503    4.028208   15.817715    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512750    1.457672   16.603489    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.319690    3.657001   16.625648    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.208330    1.104263   17.689988    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013468    3.296615   17.588567    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.936860    0.719165   18.300194    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692158    2.889244   18.258601    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595209    0.382295   19.052953    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.284814    2.598912   19.051626    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883635    4.387155   10.117942    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.703490    6.586804   10.086182    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.366524    6.239364   10.829919    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.002491    5.827913   11.611969    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.727554    5.523011   12.520481    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477808    5.157581   13.284588    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172422    4.787963   14.083363    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655025    6.582929   15.008306    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.849713    4.414798   15.034777    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.403207    6.232924   15.769979    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.128038    5.897258   16.707410    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.781733    5.493912   17.663950    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484716    5.135002   18.280858    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.100204    4.784903   19.022679    ( 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 04:29:27  -108.389612  -3.36
iter:   2 04:29:59  -108.872573  -3.51  -2.97
iter:   3 04:30:31  -108.376149  -3.81  -2.36
iter:   4 04:31:03  -108.372496  -4.80  -3.34
iter:   5 04:31:35  -108.371805c -5.37  -3.57
iter:   6 04:32:08  -108.371861c -5.59  -3.67
iter:   7 04:32:40  -108.371623c -5.67  -3.84
iter:   8 04:33:11  -108.371956c -6.03  -3.99
iter:   9 04:33:43  -108.371625c -6.35  -4.08c
iter:  10 04:34:15  -108.371812c -6.42  -4.19c
iter:  11 04:34:47  -108.371767c -6.56  -4.34c
iter:  12 04:35:19  -108.371696c -7.11  -4.41c
iter:  13 04:35:51  -108.371684c -7.25  -4.54c
iter:  14 04:36:23  -108.371625c -7.23  -4.65c
iter:  15 04:36:55  -108.371741c -7.66c -4.74c

Converged after 15 iterations.

Dipole moment: (1.736443, 1.586502, -0.197089) |e|*Ang

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

Kinetic:       -189.311149
Potential:      +29.327472
External:        +0.000000
XC:             +55.363130
Entropy (-ST):   -2.033299
Local:           -2.734544
--------------------------
Free energy:   -109.388390
Extrapolated:  -108.371741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51406    1.46026
  0   283     -0.48040    1.31791
  0   284     -0.42848    1.06964
  0   285     -0.40772    0.96594

  1   282     -0.47653    1.30040
  1   283     -0.45422    1.19588
  1   284     -0.44263    1.13955
  1   285     -0.41188    0.98671


Fermi level: -0.41453

No gap

Forces in eV/Ang:
  0 Pd   -0.00802    0.00083    0.00330
  1 Pd    0.00058    0.00206    0.01185
  2 Pd    0.00915    0.00341    0.01519
  3 Pd    0.00203   -0.00781    0.02624
  4 Pd    0.01369    0.02011    0.00833
  5 Pd    0.00963   -0.00440    0.00424
  6 Pd   -0.01200   -0.00484   -0.00714
  7 Pd   -0.00701   -0.00534   -0.01872
  8 Au    0.01231   -0.00502    0.00212
  9 Pd   -0.00240   -0.00255    0.01033
 10 Au    0.00745    0.00105   -0.00152
 11 Pd    0.01452    0.00087   -0.02007
 12 Au   -0.00979   -0.01093   -0.00287
 13 Pd   -0.00667   -0.00964    0.00256
 14 Pd   -0.00957    0.00543   -0.00952
 15 Pd    0.00175    0.00353   -0.02462
 16 Pd    0.00216    0.00697   -0.00645
 17 Au    0.00065    0.01064    0.00144
 18 Au   -0.01001   -0.01692    0.00474
 19 Pd   -0.00223   -0.01189    0.00805
 20 Pd   -0.00116    0.00079   -0.00893
 21 Pd    0.00916    0.00272   -0.00768
 22 Pd    0.00922    0.00005   -0.01370
 23 Pd   -0.00780    0.00192    0.00610
 24 Pd   -0.01082    0.00330    0.02331
 25 Pd   -0.01156   -0.00297    0.03364
 26 Pd    0.00707   -0.00324    0.00795
 27 Pd    0.01275    0.00325   -0.00089
 28 Pd   -0.00357    0.00528    0.01237
 29 Pd    0.00547    0.00134   -0.01243
 30 Pd    0.00783    0.00184   -0.01434
 31 Pd   -0.00596   -0.00459   -0.00304
 32 Au   -0.01829   -0.00349   -0.00534
 33 Au    0.00106    0.00836   -0.02407
 34 Pd   -0.00704    0.00294    0.00169
 35 Au   -0.00392   -0.00431   -0.00264
 36 Pd   -0.00557    0.01103   -0.02213
 37 Pd    0.01042   -0.00207    0.00428

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.718    17.718   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     76.428    76.428   1.4% ||
Hamiltonian:                                12.552     0.103   0.0% |
 Atomic:                                     1.654     0.626   0.0% |
  XC Correction:                             1.029     1.029   0.0% |
 Calculate atomic Hamiltonians:              5.931     5.931   0.1% |
 Communicate:                                0.327     0.327   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 4.493     4.493   0.1% |
LCAO initialization:                        42.263     0.375   0.0% |
 LCAO eigensolver:                           3.793     0.001   0.0% |
  Calculate projections:                     0.021     0.021   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.218     0.218   0.0% |
  Potential matrix:                          3.506     3.506   0.1% |
  Sum over cells:                            0.022     0.022   0.0% |
 LCAO to grid:                              37.115    37.115   0.7% |
 Set positions (LCAO WFS):                   0.980     0.219   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.488     0.488   0.0% |
  ST tci:                                    0.207     0.207   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.319     0.319   0.0% |
Redistribute:                                1.007     1.007   0.0% |
SCF-cycle:                                5382.592    27.782   0.5% |
 Davidson:                                4683.315   914.982  16.4% |------|
  Apply H:                                 483.489   473.754   8.5% |--|
   HMM T:                                    9.735     9.735   0.2% |
  Subspace diag:                           816.590     0.041   0.0% |
   calc_h_matrix:                          603.927   124.651   2.2% ||
    Apply H:                               479.277   468.102   8.4% |--|
     HMM T:                                 11.175    11.175   0.2% |
   diagonalize:                             15.786    15.786   0.3% |
   rotate_psi:                             196.836   196.836   3.5% ||
  calc. matrices:                         1725.189   767.023  13.8% |-----|
   Apply H:                                958.166   938.624  16.9% |------|
    HMM T:                                  19.542    19.542   0.4% |
  diagonalize:                             372.486   372.486   6.7% |--|
  rotate_psi:                              370.580   370.580   6.7% |--|
 Density:                                  397.015     0.008   0.0% |
  Atomic density matrices:                   1.505     1.505   0.0% |
  Mix:                                     156.187   156.187   2.8% ||
  Multipole moments:                         0.121     0.121   0.0% |
  Pseudo density:                          239.194   239.188   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              255.989     2.007   0.0% |
  Atomic:                                   36.663    14.762   0.3% |
   XC Correction:                           21.901    21.901   0.4% |
  Calculate atomic Hamiltonians:           121.205   121.205   2.2% ||
  Communicate:                               4.394     4.394   0.1% |
  Poisson:                                   1.029     1.029   0.0% |
  XC 3D grid:                               90.691    90.691   1.6% ||
 Orthonormalize:                            18.491     0.003   0.0% |
  calc_s_matrix:                             2.649     2.649   0.0% |
  inverse-cholesky:                          0.588     0.588   0.0% |
  projections:                              10.658    10.658   0.2% |
  rotate_psi_s:                              4.593     4.593   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.440    29.440   0.5% |
-------------------------------------------------------------------
Total:                                              5562.321 100.0%

Memory usage: 895.73 MiB
Date: Mon Mar 27 04:37:05 2023
