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

User:   lacmarco@node054.cluster
Date:   Mon Mar 27 04:45:17 2023
Arch:   x86_64
Pid:    86307
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: -8387214.729386

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: 174.18 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 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: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 04:46:44  -145.700669
iter:   2 04:47:15  -136.560169  -1.30  -1.20
iter:   3 04:47:47  -142.066110  -1.49  -1.26
iter:   4 04:48:18  -142.692955  -1.15  -1.25
iter:   5 04:48:49  -128.021603  -0.67  -1.29
iter:   6 04:49:20  -120.156222  -1.55  -1.65
iter:   7 04:49:52  -114.895562  -1.79  -1.77
iter:   8 04:50:23  -113.884536  -2.29  -1.81
iter:   9 04:50:55  -115.155517  -2.16  -1.89
iter:  10 04:51:26  -112.690742  -2.47  -1.92
iter:  11 04:51:57  -112.521833  -2.68  -2.08
iter:  12 04:52:29  -112.437474c -3.19  -2.14
iter:  13 04:53:00  -112.375953c -3.39  -2.17
iter:  14 04:53:31  -112.583127c -3.00  -2.21
iter:  15 04:54:01  -112.258558  -3.15  -2.25
iter:  16 04:54:32  -112.176013  -3.43  -2.45
iter:  17 04:55:04  -112.165807c -3.84  -2.69
iter:  18 04:55:34  -112.152983c -3.90  -2.83
iter:  19 04:56:04  -112.147714c -4.12  -2.92
iter:  20 04:56:36  -112.146085c -4.62  -3.08
iter:  21 04:57:07  -112.154901c -4.84  -3.19
iter:  22 04:57:38  -112.146930c -4.92  -3.09
iter:  23 04:58:09  -112.145322c -5.26  -3.28
iter:  24 04:58:40  -112.145321c -5.63  -3.52
iter:  25 04:59:12  -112.145168c -5.86  -3.59
iter:  26 04:59:43  -112.144995c -5.79  -3.69
iter:  27 05:00:13  -112.145719c -6.01  -3.81
iter:  28 05:00:44  -112.144936c -6.17  -3.72
iter:  29 05:01:15  -112.145022c -6.54  -3.92
iter:  30 05:01:47  -112.145017c -6.50  -4.06c
iter:  31 05:02:18  -112.144910c -6.52  -4.19c
iter:  32 05:02:49  -112.144915c -7.16  -4.27c
iter:  33 05:03:19  -112.144979c -7.43c -4.39c

Converged after 33 iterations.

Dipole moment: (0.927215, 0.784355, -0.172409) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -184.276993
Potential:      +19.078836
External:        +0.000000
XC:             +56.959706
Entropy (-ST):   -2.201090
Local:           -2.805982
--------------------------
Free energy:   -113.245524
Extrapolated:  -112.144979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39765    1.40558
  0   291     -0.38108    1.33413
  0   292     -0.34555    1.16818
  0   293     -0.32511    1.06752

  1   290     -0.37002    1.28415
  1   291     -0.36204    1.24706
  1   292     -0.32953    1.08950
  1   293     -0.31611    1.02263


Fermi level: -0.31159

No gap

Forces in eV/Ang:
  0 Pd    0.12313    0.05374    0.52664
  1 Pd    0.14980    0.00598    0.31745
  2 Au   -0.02967   -0.21008   -0.44698
  3 Pd   -0.02588    0.09755    0.09986
  4 Au    0.15555   -0.03376   -0.94108
  5 Pd   -0.15469   -0.32779   -0.30312
  6 Pd    0.18224   -0.04027   -0.08725
  7 Pd   -0.04689   -0.12221   -0.06965
  8 Pd   -0.23096   -0.09950    0.15895
  9 Pd    0.14854    0.17147    0.08912
 10 Au   -0.23010   -0.32285    0.31135
 11 Pd   -0.13825    0.05199    0.01680
 12 Pd    0.08413   -0.16561   -0.11211
 13 Pd   -0.01281   -0.00177    0.01115
 14 Pd    0.16841    0.04976   -0.08076
 15 Pd   -0.07241   -0.05354    0.14069
 16 Pd   -0.03924    0.00026    0.11619
 17 Pd   -0.10039    0.01331    0.28661
 18 Pd    0.00550    0.10061    0.23325
 19 Au    0.04514   -0.01850    0.60314
 20 Pd    0.16288   -0.10207    0.12249
 21 Pd    0.15147   -0.08753   -0.06533
 22 Pd   -0.15648    0.01690   -0.15519
 23 Pd   -0.05076    0.10344   -0.28972
 24 Pd   -0.18445   -0.06965    0.20723
 25 Au    0.02602    0.09153   -0.43014
 26 Pd    0.16361    0.27082   -0.01143
 27 Pd   -0.01088    0.08216   -0.38539
 28 Pd   -0.26399   -0.05792    0.14763
 29 Pd   -0.11775    0.25336    0.12186
 30 Au    0.26274    0.33981    0.22506
 31 Au   -0.01188   -0.02473   -0.03348
 32 Pd    0.11445   -0.09136   -0.18236
 33 Pd    0.02353    0.10728    0.11242
 34 Pd   -0.02115    0.08661    0.02951
 35 Pd    0.18467    0.00910    0.29752
 36 Pd    0.05347   -0.09574   -0.12097
 37 Pd   -0.24710    0.00555   -0.29463
 38 Au   -0.05474    0.01969   -0.10972

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291962    0.005374   10.121678    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089461    2.198810   10.100759    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.584433    4.009047   10.843542    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789979    1.841598   10.898225    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.295204    3.660311   11.613356    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469347    1.432695   11.677152    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.990122    3.293291   12.517964    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172377    1.086885   12.519724    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.666888    2.921000   13.361809    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910005    0.749884   13.354827    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.359222    2.532295   14.196275    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573575    0.371567   14.166820    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082894    2.181651   14.973154    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278368   -0.000177   14.985481    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.809408    1.836819   15.795514    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580159    4.024702   15.817659    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480892    1.465501   16.634435    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.269610    3.665018   16.651477    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177615    1.109167   17.465366    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976412    3.295468   17.502355    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911439    0.722530   18.273515    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705131    2.922197   18.254733    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571752    0.368058   19.064972    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377156    2.574925   19.051519    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.850869    4.389459   10.089736    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666749    6.603789   10.026000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.398593    6.255349   10.887097    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.073393    5.870115   11.668925    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740331    5.489738   12.541453    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.473042    5.154498   13.358101    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.203340    4.796774   14.187646    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.662959    6.592163   14.981017    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880759    4.387288   14.966129    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384586    6.238996   15.814833    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.072366    5.870560   16.625767    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785198    5.496440   17.471793    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.490163    5.119588   18.249170    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.152355    4.763348   19.051029    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.966424    6.962974   19.069520    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 05:04:22  -117.437884  -1.50
iter:   2 05:05:06  -142.637651  -1.33  -1.88
iter:   3 05:05:43  -115.656929  -1.83  -1.50
iter:   4 05:06:17  -113.065847  -2.33  -2.02
iter:   5 05:06:50  -112.649074  -2.82  -2.31
iter:   6 05:07:23  -112.782451  -3.08  -2.44
iter:   7 05:07:55  -112.425574  -3.48  -2.36
iter:   8 05:08:28  -112.404832  -3.76  -2.77
iter:   9 05:09:01  -112.398302c -3.82  -2.90
iter:  10 05:09:34  -112.397334c -4.50  -3.03
iter:  11 05:10:07  -112.393228c -4.91  -3.08
iter:  12 05:10:40  -112.393170c -4.54  -3.17
iter:  13 05:11:13  -112.396190c -4.87  -3.30
iter:  14 05:11:46  -112.392181c -5.36  -3.22
iter:  15 05:12:18  -112.391903c -5.24  -3.49
iter:  16 05:12:51  -112.391681c -5.30  -3.65
iter:  17 05:13:24  -112.391555c -5.57  -3.77
iter:  18 05:13:57  -112.391333c -5.96  -3.80
iter:  19 05:14:29  -112.391410c -6.28  -3.91
iter:  20 05:15:02  -112.391082c -6.22  -3.90
iter:  21 05:15:35  -112.391152c -6.42  -3.97
iter:  22 05:16:08  -112.390996c -6.73  -4.08c
iter:  23 05:16:42  -112.391031c -6.90  -4.28c
iter:  24 05:17:15  -112.391049c -6.97  -4.40c
iter:  25 05:17:49  -112.391108c -7.13  -4.55c
iter:  26 05:18:23  -112.391077c -7.50c -4.53c

Converged after 26 iterations.

Dipole moment: (1.800574, 1.078226, -0.194331) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -191.924346
Potential:      +25.859625
External:        +0.000000
XC:             +57.570813
Entropy (-ST):   -2.200689
Local:           -2.796825
--------------------------
Free energy:   -113.491421
Extrapolated:  -112.391077

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40108    1.39199
  0   291     -0.38426    1.31853
  0   292     -0.35396    1.17666
  0   293     -0.33008    1.05904

  1   290     -0.37530    1.27775
  1   291     -0.36650    1.23665
  1   292     -0.33971    1.10688
  1   293     -0.31737    0.99556


Fermi level: -0.31825

No gap

Forces in eV/Ang:
  0 Pd    0.08618    0.03735    0.22143
  1 Pd    0.16641   -0.03030    0.08220
  2 Au    0.02433    0.01708   -0.13381
  3 Pd    0.01804    0.02148    0.02597
  4 Au   -0.09831    0.03764   -0.21091
  5 Pd   -0.06802    0.03310   -0.11655
  6 Pd   -0.12733    0.02171    0.05693
  7 Pd   -0.02449    0.05520    0.09358
  8 Pd    0.08987    0.06307   -0.05828
  9 Pd   -0.04650   -0.04017   -0.06699
 10 Au    0.07386    0.18166   -0.18519
 11 Pd   -0.03061   -0.05151   -0.01618
 12 Pd   -0.01288    0.05721    0.02877
 13 Pd    0.03586    0.02594    0.04228
 14 Pd   -0.04598    0.03324    0.11044
 15 Pd   -0.02354    0.04038    0.02624
 16 Pd    0.00833   -0.07126    0.06476
 17 Pd    0.07187   -0.01930   -0.09130
 18 Pd    0.11612    0.03325    0.07686
 19 Au    0.09614   -0.00852    0.24316
 20 Pd    0.05386   -0.04683    0.03948
 21 Pd    0.03410   -0.05236    0.00077
 22 Pd   -0.06111    0.03003   -0.02277
 23 Pd   -0.05687    0.01258   -0.06851
 24 Pd   -0.05482   -0.00573    0.09107
 25 Au    0.14672   -0.11039   -0.10680
 26 Pd   -0.06169    0.05487   -0.00324
 27 Pd   -0.13233   -0.06259   -0.07229
 28 Pd    0.01648    0.01420   -0.10468
 29 Pd    0.08059   -0.14851   -0.11159
 30 Au   -0.10762   -0.15940   -0.15506
 31 Au   -0.04654    0.02991    0.13129
 32 Pd    0.00304   -0.07764    0.15448
 33 Pd   -0.01924    0.01548    0.01169
 34 Pd    0.13387   -0.01220    0.04315
 35 Pd    0.06746   -0.00110    0.14432
 36 Pd   -0.03414   -0.01075   -0.01965
 37 Pd   -0.16708    0.07699   -0.10760
 38 Au   -0.10252    0.01583   -0.04630

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304128    0.010655   10.157462    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111062    2.195592   10.116667    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.586481    4.006413   10.819148    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791414    1.846069   10.903242    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.287695    3.663742   11.569816    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458507    1.429298   11.657760    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.979982    3.294822   12.522373    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168664    1.090350   12.528559    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.671843    2.925824   13.358793    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908066    0.749138   13.349347    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.362427    2.545409   14.182524    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.567220    0.366998   14.165395    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083281    2.184405   14.973919    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282053    0.002649   14.990390    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807954    1.841561   15.805972    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576002    4.028009   15.823585    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480968    1.457637   16.644086    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.275387    3.663173   16.647562    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190556    1.115004   17.478873    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.988000    3.294130   17.542185    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920891    0.715162   18.280511    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712156    2.914531   18.253412    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561636    0.371739   19.059119    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369783    2.578539   19.037721    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.840846    4.387328   10.104252    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.683511    6.593568   10.004950    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.395301    6.267236   10.886493    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.058546    5.864970   11.652650    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736471    5.490060   12.533069    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479408    5.143549   13.348399    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.197108    4.786483   14.175366    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.657565    6.594933   14.994795    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883558    4.376749   14.979264    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382967    6.243014   15.818542    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.086695    5.871077   16.631167    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796621    5.496513   17.494132    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487544    5.116341   18.244397    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.128588    4.771970   19.032807    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.953924    6.965146   19.062046    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 05:19:12  -114.012042  -2.09
iter:   2 05:19:46  -120.909101  -1.91  -2.12
iter:   3 05:20:19  -113.666263  -2.24  -1.81
iter:   4 05:20:53  -112.577245  -3.01  -2.24
iter:   5 05:21:27  -112.503675  -3.46  -2.73
iter:   6 05:22:00  -112.477157c -4.27  -2.80
iter:   7 05:22:33  -112.472807c -4.59  -3.08
iter:   8 05:23:07  -112.469766c -4.49  -3.18
iter:   9 05:23:40  -112.470436c -4.92  -3.35
iter:  10 05:24:13  -112.470085c -5.29  -3.39
iter:  11 05:24:46  -112.468834c -5.60  -3.41
iter:  12 05:25:20  -112.468731c -5.23  -3.57
iter:  13 05:25:54  -112.468564c -5.71  -3.66
iter:  14 05:26:27  -112.468449c -6.14  -3.82
iter:  15 05:27:00  -112.468243c -6.08  -3.90
iter:  16 05:27:34  -112.468128c -6.05  -4.11c
iter:  17 05:28:08  -112.468125c -6.76  -4.30c
iter:  18 05:28:40  -112.468136c -7.01  -4.36c
iter:  19 05:29:14  -112.468130c -7.21  -4.42c
iter:  20 05:29:47  -112.468156c -7.24  -4.31c
iter:  21 05:30:21  -112.468153c -7.41c -4.53c

Converged after 21 iterations.

Dipole moment: (1.219088, 0.828910, -0.159542) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.060336
Potential:      +26.706579
External:        +0.000000
XC:             +57.765729
Entropy (-ST):   -2.193551
Local:           -2.783350
--------------------------
Free energy:   -113.564928
Extrapolated:  -112.468153

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40835    1.39350
  0   291     -0.39136    1.31941
  0   292     -0.36381    1.19086
  0   293     -0.33437    1.04603

  1   290     -0.38058    1.27021
  1   291     -0.37101    1.22533
  1   292     -0.34433    1.09556
  1   293     -0.32290    0.98871


Fermi level: -0.32516

No gap

Forces in eV/Ang:
  0 Pd    0.09142    0.03544    0.06860
  1 Pd    0.10700   -0.06237    0.01895
  2 Au   -0.00779    0.03066   -0.08981
  3 Pd    0.01873    0.01826    0.01377
  4 Au   -0.07977   -0.01577   -0.13272
  5 Pd   -0.01316    0.09226   -0.01991
  6 Pd   -0.07869    0.03368    0.10263
  7 Pd    0.00120    0.03758    0.07896
  8 Pd    0.04652    0.04524   -0.03939
  9 Pd   -0.06530   -0.04776    0.00953
 10 Au   -0.00372    0.03334   -0.10243
 11 Pd    0.04208    0.02628    0.01634
 12 Pd    0.00676    0.03830    0.09484
 13 Pd   -0.04180   -0.01064    0.01383
 14 Pd   -0.04877   -0.01327    0.03476
 15 Pd    0.04056    0.00004   -0.03398
 16 Pd    0.06556   -0.02198   -0.10478
 17 Pd    0.07522   -0.02806   -0.14606
 18 Pd    0.08628    0.03409    0.03666
 19 Au    0.03823    0.01950    0.14069
 20 Pd   -0.00210   -0.00933    0.05092
 21 Pd    0.00281   -0.01388    0.04058
 22 Pd   -0.01084    0.00854    0.03321
 23 Pd   -0.02210   -0.00110    0.00050
 24 Pd    0.00987    0.01228    0.02856
 25 Au    0.08471   -0.08054   -0.03576
 26 Pd   -0.07043   -0.00339   -0.02919
 27 Pd   -0.10612   -0.03611    0.07524
 28 Pd    0.03919    0.02750   -0.02539
 29 Pd   -0.01785   -0.05249   -0.07305
 30 Au   -0.02206   -0.02784   -0.07575
 31 Au    0.00547   -0.02342    0.00336
 32 Pd   -0.04015   -0.00378    0.10488
 33 Pd    0.02464   -0.05584   -0.06878
 34 Pd    0.07928   -0.07185   -0.07469
 35 Pd    0.00900   -0.00320    0.10036
 36 Pd   -0.03767   -0.00015    0.00427
 37 Pd   -0.10522    0.06684   -0.02575
 38 Au   -0.09249    0.02595    0.01015

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328434    0.020472   10.196850    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.143458    2.183161   10.133550    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.585709    4.006885   10.783358    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794993    1.853200   10.909916    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.272469    3.662238   11.508357    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447981    1.438131   11.639122    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964007    3.300813   12.541082    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166152    1.096676   12.545761    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678703    2.934568   13.352996    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898157    0.743283   13.349609    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.359649    2.552729   14.162668    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.568919    0.370034   14.167768    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086052    2.189765   14.988952    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276504    0.002251   14.995550    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801502    1.842560   15.816155    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579678    4.028863   15.823109    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491755    1.449703   16.632848    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289828    3.657549   16.624862    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212426    1.125654   17.496184    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.001463    3.296513   17.597492    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928174    0.707991   18.295055    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.718833    2.906653   18.258694    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551863    0.375430   19.059258    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361239    2.581954   19.025784    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.834259    4.387194   10.120251    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.707448    6.575729    9.980587    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.384041    6.277355   10.880912    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032141    5.857359   11.650825    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736892    5.494050   12.526708    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477689    5.132884   13.332635    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.194359    4.781878   14.159491    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.655493    6.591903   15.002042    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879938    4.369060   15.001360    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386793    6.237186   15.810389    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.107633    5.860290   16.621498    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.807226    5.496147   17.528207    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480507    5.113029   18.240638    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.093755    4.788198   19.013909    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.930391    6.971120   19.058080    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 05:31:10  -113.116227  -1.96
iter:   2 05:31:43  -112.988455  -2.43  -2.31
iter:   3 05:32:16  -112.872612c -3.06  -2.44
iter:   4 05:32:50  -112.662300  -3.40  -2.41
iter:   5 05:33:22  -112.544532  -3.98  -2.59
iter:   6 05:33:56  -112.535520c -4.10  -2.97
iter:   7 05:34:30  -112.532727c -4.42  -3.10
iter:   8 05:35:04  -112.531918c -4.64  -3.21
iter:   9 05:35:37  -112.531575c -4.94  -3.33
iter:  10 05:36:10  -112.535069c -4.84  -3.42
iter:  11 05:36:44  -112.530160c -5.22  -3.31
iter:  12 05:37:17  -112.529799c -5.60  -3.55
iter:  13 05:37:51  -112.529635c -5.82  -3.73
iter:  14 05:38:24  -112.529555c -5.84  -3.84
iter:  15 05:38:57  -112.529438c -6.02  -4.00
iter:  16 05:39:30  -112.529568c -6.27  -4.13c
iter:  17 05:40:03  -112.529342c -6.51  -4.00
iter:  18 05:40:35  -112.529380c -6.84  -4.20c
iter:  19 05:41:08  -112.529353c -6.98  -4.29c
iter:  20 05:41:41  -112.529371c -7.11  -4.40c
iter:  21 05:42:14  -112.529381c -7.26  -4.57c
iter:  22 05:42:46  -112.529404c -7.54c -4.70c

Converged after 22 iterations.

Dipole moment: (-0.315782, 0.185363, -0.078997) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -194.944481
Potential:      +28.181162
External:        +0.000000
XC:             +58.091937
Entropy (-ST):   -2.177388
Local:           -2.769329
--------------------------
Free energy:   -113.618098
Extrapolated:  -112.529404

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42204    1.40254
  0   291     -0.40419    1.32517
  0   292     -0.37896    1.20820
  0   293     -0.34338    1.03339

  1   290     -0.39269    1.27285
  1   291     -0.37908    1.20875
  1   292     -0.35284    1.08050
  1   293     -0.33073    0.97015


Fermi level: -0.33670

No gap

Forces in eV/Ang:
  0 Pd    0.05103    0.01342   -0.02646
  1 Pd    0.02916   -0.05080    0.00382
  2 Au   -0.03125    0.00700   -0.03731
  3 Pd    0.00176    0.00470    0.03298
  4 Au    0.00355   -0.05453   -0.03012
  5 Pd    0.03100    0.04715    0.03890
  6 Pd    0.00115    0.00961    0.05348
  7 Pd    0.02453    0.01404    0.04116
  8 Pd   -0.06583    0.01456   -0.00428
  9 Pd   -0.01908    0.01337    0.02875
 10 Au    0.02722   -0.00948   -0.06387
 11 Pd   -0.02533    0.03782   -0.03476
 12 Pd   -0.00609   -0.01807    0.09217
 13 Pd    0.02493   -0.00356   -0.01016
 14 Pd   -0.00824   -0.02917    0.01101
 15 Pd    0.02473   -0.03345   -0.03336
 16 Pd    0.04065    0.01213   -0.04995
 17 Pd    0.03287   -0.01944   -0.05444
 18 Pd    0.01973   -0.01757    0.01592
 19 Au   -0.01424    0.04259    0.05191
 20 Pd   -0.02289    0.00044    0.01253
 21 Pd    0.00279   -0.00695    0.01946
 22 Pd    0.03121   -0.00242   -0.02649
 23 Pd    0.01347   -0.00278   -0.01156
 24 Pd    0.01647    0.02478    0.00924
 25 Au   -0.00090    0.00566    0.01977
 26 Pd   -0.00619   -0.01620   -0.01554
 27 Pd   -0.02862    0.02082    0.08345
 28 Pd   -0.00983    0.00827    0.02654
 29 Pd   -0.01004    0.02633   -0.06199
 30 Au   -0.04562    0.00562   -0.04637
 31 Au   -0.00176   -0.05341   -0.00120
 32 Pd    0.01359    0.02601    0.04075
 33 Pd    0.02951   -0.03776   -0.03959
 34 Pd    0.01503   -0.02551   -0.01951
 35 Pd   -0.03387    0.01133    0.02150
 36 Pd   -0.01798   -0.00378   -0.02291
 37 Pd   -0.02081    0.02867    0.00668
 38 Au   -0.06193    0.01521    0.01362

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.342652    0.025330   10.208911    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.158167    2.173280   10.141037    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.581689    4.007000   10.765743    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796163    1.856293   10.916792    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.268808    3.655204   11.481978    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447690    1.444925   11.636378    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959454    3.303509   12.552646    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168146    1.100208   12.556210    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.671728    2.938956   13.351032    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893551    0.744097   13.352696    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.362812    2.554648   14.148266    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.564449    0.374984   14.163391    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086050    2.188597   15.004220    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279338    0.002201   14.996156    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799176    1.839832   15.821419    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582826    4.025058   15.819924    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499311    1.448285   16.625877    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297992    3.653504   16.612863    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.221866    1.126746   17.504763    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.004494    3.302402   17.624148    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928652    0.705044   18.301211    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.722152    2.902552   18.261993    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551881    0.376560   19.054370    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359856    2.583148   19.018710    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.832918    4.389943   10.127799    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.715288    6.571193    9.973557    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.380667    6.279968   10.877568    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020236    5.857827   11.657844    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734417    5.495903   12.527749    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.476900    5.132776   13.319653    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.187136    4.780543   14.148320    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.653838    6.584607   15.005777    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881757    4.368869   15.013291    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391268    6.231909   15.804349    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.116450    5.854961   16.617959    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.807319    5.497616   17.542678    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476313    5.111063   18.235700    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.079068    4.796899   19.007040    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.914959    6.974801   19.057511    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 05:43:35  -112.652926  -2.59
iter:   2 05:44:09  -114.189586  -2.90  -2.70
iter:   3 05:44:41  -112.579454  -3.24  -2.12
iter:   4 05:45:14  -112.549499  -4.00  -2.94
iter:   5 05:45:47  -112.547486c -4.57  -3.25
iter:   6 05:46:20  -112.546570c -4.74  -3.33
iter:   7 05:46:53  -112.545868c -4.84  -3.42
iter:   8 05:47:25  -112.545194c -5.38  -3.58
iter:   9 05:47:58  -112.544780c -5.41  -3.75
iter:  10 05:48:31  -112.545121c -5.76  -3.90
iter:  11 05:49:04  -112.544671c -6.06  -3.85
iter:  12 05:49:37  -112.544621c -6.33  -4.05c
iter:  13 05:50:10  -112.544596c -6.42  -4.17c
iter:  14 05:50:43  -112.544554c -6.58  -4.28c
iter:  15 05:51:15  -112.544568c -6.93  -4.37c
iter:  16 05:51:48  -112.544573c -7.19  -4.43c
iter:  17 05:52:20  -112.544598c -7.28  -4.49c
iter:  18 05:52:53  -112.544597c -7.35  -4.58c
iter:  19 05:53:26  -112.544621c -7.73c -4.61c

Converged after 19 iterations.

Dipole moment: (-0.852448, -0.157471, -0.036314) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -195.467651
Potential:      +28.599327
External:        +0.000000
XC:             +58.169065
Entropy (-ST):   -2.169677
Local:           -2.760524
--------------------------
Free energy:   -113.629459
Extrapolated:  -112.544621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42955    1.41032
  0   291     -0.41018    1.32668
  0   292     -0.38525    1.21123
  0   293     -0.34788    1.02762

  1   290     -0.39915    1.27660
  1   291     -0.38402    1.20535
  1   292     -0.35786    1.07738
  1   293     -0.33419    0.95919


Fermi level: -0.34236

No gap

Forces in eV/Ang:
  0 Pd   -0.00411   -0.00317   -0.03742
  1 Pd   -0.00624   -0.00788   -0.01853
  2 Au   -0.00860   -0.00942    0.00504
  3 Pd    0.00982   -0.00314    0.01982
  4 Au    0.02773   -0.02243   -0.00392
  5 Pd    0.02669    0.00292    0.02786
  6 Pd    0.00484    0.00539    0.01118
  7 Pd    0.03669   -0.01017   -0.00696
  8 Pd   -0.02859    0.01717    0.01735
  9 Pd   -0.01449    0.01140    0.03109
 10 Au   -0.01804   -0.01193   -0.01496
 11 Pd   -0.01206    0.04150   -0.01275
 12 Pd    0.02021   -0.00389    0.05239
 13 Pd   -0.01104   -0.01204   -0.00048
 14 Pd   -0.00056   -0.02167    0.01584
 15 Pd    0.02186   -0.04170   -0.03049
 16 Pd    0.01510    0.01241   -0.04496
 17 Pd    0.00207   -0.00299    0.00363
 18 Pd   -0.01230   -0.02179    0.00510
 19 Au   -0.01928    0.01528    0.00659
 20 Pd   -0.01066    0.00745   -0.01548
 21 Pd   -0.00718    0.00419   -0.00552
 22 Pd    0.00690   -0.00096   -0.04233
 23 Pd    0.02722    0.01128   -0.00468
 24 Pd   -0.01111    0.02097    0.00028
 25 Au   -0.01621    0.01669    0.03898
 26 Pd    0.02875   -0.02311   -0.01501
 27 Pd    0.02614    0.03319    0.02311
 28 Pd   -0.00783   -0.00274    0.01867
 29 Pd   -0.02589    0.01922   -0.03952
 30 Au    0.00114    0.02592    0.00368
 31 Au    0.03521   -0.03611    0.00422
 32 Pd   -0.02213   -0.00086    0.01307
 33 Pd    0.01043   -0.00777   -0.02155
 34 Pd   -0.02538   -0.00553   -0.02736
 35 Pd   -0.03061    0.00260   -0.00781
 36 Pd   -0.00376   -0.00551   -0.03068
 37 Pd    0.00554   -0.00155    0.02709
 38 Au   -0.02309    0.00954    0.02657

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.344610    0.025786   10.206695    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.160208    2.170656   10.140110    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.580110    4.006161   10.763519    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797543    1.856366   10.920318    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.271087    3.651545   11.477697    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450745    1.446716   11.639143    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958717    3.304624   12.555992    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172749    1.099946   12.557519    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.667546    2.941987   13.352372    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890908    0.745409   13.356397    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.362079    2.554802   14.142964    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.561995    0.380287   14.160849    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088158    2.188215   15.013032    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279057    0.000983   14.996312    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798467    1.836937   15.824722    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585740    4.019746   15.815863    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502248    1.449249   16.620045    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299871    3.652423   16.610934    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.222295    1.124215   17.506796    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.002992    3.305202   17.629442    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.927508    0.705334   18.300298    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.721867    2.902216   18.261861    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552721    0.376730   19.048440    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362696    2.584590   19.016925    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.831349    4.392927   10.129227    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.715068    6.572072    9.977119    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383221    6.277637   10.875351    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020983    5.861568   11.661731    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.733285    5.495940   12.529550    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.474416    5.134208   13.312248    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.185059    4.782168   14.145932    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.657368    6.579306   15.007644    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879623    4.368543   15.017521    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393078    6.230210   15.800955    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.115407    5.853516   16.614701    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.803745    5.498206   17.544189    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475038    5.110143   18.231248    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.077094    4.798369   19.008969    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.909426    6.976514   19.060383    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 05:54:15  -112.570257  -3.31
iter:   2 05:54:47  -112.578187  -3.80  -3.01
iter:   3 05:55:20  -112.588288c -4.30  -3.03
iter:   4 05:55:53  -112.550565c -4.73  -2.90
iter:   5 05:56:25  -112.550164c -5.47  -3.56
iter:   6 05:56:58  -112.550048c -5.64  -3.69
iter:   7 05:57:30  -112.550044c -5.72  -3.83
iter:   8 05:58:03  -112.550020c -5.99  -4.01c
iter:   9 05:58:36  -112.550021c -6.33  -4.10c
iter:  10 05:59:08  -112.549868c -6.53  -4.12c
iter:  11 05:59:40  -112.549910c -6.70  -4.22c
iter:  12 06:00:13  -112.549796c -6.81  -4.30c
iter:  13 06:00:45  -112.549798c -7.29  -4.58c
iter:  14 06:01:17  -112.549791c -7.37  -4.67c
iter:  15 06:01:49  -112.549802c -7.49c -4.81c

Converged after 15 iterations.

Dipole moment: (-1.162103, -0.211146, -0.030764) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -195.221347
Potential:      +28.379838
External:        +0.000000
XC:             +58.141915
Entropy (-ST):   -2.168313
Local:           -2.766051
--------------------------
Free energy:   -113.633958
Extrapolated:  -112.549802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43004    1.41308
  0   291     -0.41019    1.32754
  0   292     -0.38476    1.20977
  0   293     -0.34749    1.02660

  1   290     -0.39876    1.27562
  1   291     -0.38430    1.20757
  1   292     -0.35793    1.07861
  1   293     -0.33375    0.95790


Fermi level: -0.34217

No gap

Forces in eV/Ang:
  0 Pd   -0.00789    0.00126   -0.01085
  1 Pd    0.00758   -0.00174   -0.00746
  2 Au    0.00201   -0.00668    0.00838
  3 Pd    0.00275   -0.00263    0.02390
  4 Au    0.01922    0.00158    0.00306
  5 Pd    0.01103   -0.00288    0.00862
  6 Pd   -0.00145    0.00003    0.00132
  7 Pd    0.02085   -0.00479   -0.00276
  8 Pd   -0.01896    0.01129    0.01122
  9 Pd   -0.00048    0.00838    0.01566
 10 Au    0.01342   -0.00249   -0.00453
 11 Pd   -0.01148    0.01241   -0.01043
 12 Pd   -0.00081   -0.00765    0.01920
 13 Pd    0.00662    0.00464   -0.00122
 14 Pd    0.00065   -0.00226    0.01286
 15 Pd    0.00399   -0.01798   -0.01460
 16 Pd    0.00912    0.00595   -0.01831
 17 Pd    0.00027    0.00034    0.00419
 18 Pd   -0.01181   -0.01796    0.00751
 19 Au   -0.01604   -0.00056    0.00837
 20 Pd   -0.00549    0.00083   -0.00597
 21 Pd    0.00118    0.00639   -0.01024
 22 Pd    0.00063   -0.00036   -0.04077
 23 Pd    0.01201    0.00369   -0.01273
 24 Pd   -0.00450    0.00623    0.01322
 25 Au   -0.00101    0.00732    0.03906
 26 Pd    0.01314   -0.00769   -0.00923
 27 Pd    0.02278    0.02400    0.00718
 28 Pd   -0.00759   -0.00545    0.01652
 29 Pd   -0.00537    0.00814   -0.02744
 30 Au   -0.00445    0.00963    0.00069
 31 Au    0.00653   -0.02494    0.00136
 32 Pd   -0.01201   -0.00687    0.00937
 33 Pd    0.00510   -0.00658   -0.01954
 34 Pd   -0.02120    0.00664    0.00437
 35 Pd   -0.01486   -0.00169   -0.00390
 36 Pd   -0.00354   -0.00300   -0.03403
 37 Pd    0.00238    0.00336    0.01095
 38 Au   -0.01259    0.00271    0.00948

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346675    0.026267   10.204357    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.162361    2.167887   10.139133    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.578444    4.005276   10.761173    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798999    1.856443   10.924037    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.273492    3.647685   11.473180    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453968    1.448607   11.642059    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957940    3.305800   12.559522    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177604    1.099669   12.558901    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.663134    2.945184   13.353786    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888121    0.746792   13.360300    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.361306    2.554965   14.137371    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.559405    0.385881   14.158168    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090380    2.187812   15.022329    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278761   -0.000303   14.996477    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797719    1.833882   15.828206    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588814    4.014142   15.811579    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505347    1.450267   16.613894    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301853    3.651282   16.608898    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.222748    1.121545   17.508940    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.001407    3.308157   17.635026    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926302    0.705639   18.299335    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.721567    2.901860   18.261722    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553608    0.376910   19.042184    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365692    2.586110   19.015042    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.829693    4.396076   10.130734    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.714835    6.572999    9.980876    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.385915    6.275178   10.873012    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021772    5.865515   11.665832    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.732092    5.495979   12.531451    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.471794    5.135717   13.304437    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.182867    4.783882   14.143412    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.661092    6.573714   15.009613    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877371    4.368198   15.021984    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394988    6.228419   15.797376    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.114307    5.851992   16.611263    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.799974    5.498829   17.545782    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473693    5.109173   18.226551    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.075012    4.799919   19.011004    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.903590    6.978321   19.063412    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 06:02:39  -112.569085  -3.27
iter:   2 06:03:12  -112.583442  -3.85  -3.05
iter:   3 06:03:45  -112.597572c -4.22  -3.01
iter:   4 06:04:18  -112.552989c -4.71  -2.85
iter:   5 06:04:51  -112.552729c -5.36  -3.59
iter:   6 06:05:24  -112.552599c -5.60  -3.69
iter:   7 06:05:56  -112.552555c -5.69  -3.82
iter:   8 06:06:29  -112.552538c -5.95  -4.00c
iter:   9 06:07:02  -112.552522c -6.21  -4.09c
iter:  10 06:07:35  -112.552503c -6.44  -3.94
iter:  11 06:08:10  -112.552358c -6.64  -4.15c
iter:  12 06:08:42  -112.552296c -6.71  -4.35c
iter:  13 06:09:15  -112.552291c -7.16  -4.56c
iter:  14 06:09:49  -112.552291c -7.34  -4.66c
iter:  15 06:10:22  -112.552326c -7.39  -4.76c
iter:  16 06:10:55  -112.552310c -7.87c -4.81c

Converged after 16 iterations.

Dipole moment: (-1.486978, -0.267300, -0.024556) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -195.176636
Potential:      +28.349250
External:        +0.000000
XC:             +58.124324
Entropy (-ST):   -2.166693
Local:           -2.765902
--------------------------
Free energy:   -113.635657
Extrapolated:  -112.552310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43118    1.41625
  0   291     -0.41070    1.32815
  0   292     -0.38486    1.20842
  0   293     -0.34763    1.02539

  1   290     -0.39881    1.27407
  1   291     -0.38517    1.20991
  1   292     -0.35862    1.08017
  1   293     -0.33380    0.95627


Fermi level: -0.34255

No gap

Forces in eV/Ang:
  0 Pd   -0.01916    0.00403    0.00657
  1 Pd    0.01707    0.01155   -0.00514
  2 Au    0.01559   -0.00623    0.00994
  3 Pd   -0.00464   -0.00379    0.02212
  4 Au    0.01443    0.02790    0.00588
  5 Pd   -0.00459   -0.01459   -0.01515
  6 Pd   -0.00767   -0.00457   -0.01235
  7 Pd    0.00246    0.00072   -0.00245
  8 Pd   -0.00620    0.00275    0.00927
  9 Pd    0.01517    0.00593    0.00308
 10 Au    0.04445    0.00777    0.00634
 11 Pd   -0.01069   -0.01673   -0.00587
 12 Pd   -0.01928   -0.01120   -0.01645
 13 Pd    0.02305    0.02102   -0.00151
 14 Pd    0.00351    0.01699    0.00813
 15 Pd   -0.01434    0.00652    0.00223
 16 Pd   -0.00054    0.00039    0.01022
 17 Pd   -0.00516    0.00517    0.01006
 18 Pd   -0.01311   -0.01419    0.00593
 19 Au   -0.01306   -0.01893    0.01110
 20 Pd    0.00134   -0.00480    0.00037
 21 Pd    0.00911    0.00941   -0.01714
 22 Pd   -0.00741    0.00092   -0.03659
 23 Pd   -0.00360   -0.00165   -0.01692
 24 Pd   -0.00647   -0.01008    0.01697
 25 Au    0.01425   -0.00204    0.03444
 26 Pd    0.00600    0.00628   -0.00569
 27 Pd    0.02097    0.01330   -0.01660
 28 Pd   -0.00876   -0.00823    0.01581
 29 Pd    0.01669   -0.00307   -0.00797
 30 Au   -0.01055   -0.00614   -0.00157
 31 Au   -0.02141   -0.01368   -0.00017
 32 Pd   -0.00200   -0.01372    0.00257
 33 Pd   -0.00303   -0.00189   -0.01627
 34 Pd   -0.02109    0.01983    0.03532
 35 Pd    0.00332   -0.00740   -0.00414
 36 Pd   -0.00104   -0.00144   -0.03541
 37 Pd   -0.00045    0.00725   -0.00012
 38 Au   -0.00312   -0.00424   -0.00335

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.847    16.846   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     71.477    71.477   1.4% ||
Hamiltonian:                                13.325     0.068   0.0% |
 Atomic:                                     4.124     3.127   0.1% |
  XC Correction:                             0.997     0.997   0.0% |
 Calculate atomic Hamiltonians:              5.068     5.068   0.1% |
 Communicate:                                0.078     0.078   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.042     0.042   0.0% |
 XC 3D grid:                                 3.945     3.945   0.1% |
LCAO initialization:                        45.298     0.374   0.0% |
 LCAO eigensolver:                           4.183     0.001   0.0% |
  Calculate projections:                     0.020     0.020   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.384     0.384   0.0% |
  Orbital Layouts:                           0.237     0.237   0.0% |
  Potential matrix:                          3.495     3.495   0.1% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              39.692    39.692   0.8% |
 Set positions (LCAO WFS):                   1.049     0.271   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.501     0.501   0.0% |
  ST tci:                                    0.214     0.214   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.479     0.479   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                4970.032    70.005   1.4% ||
 Davidson:                                4296.726   869.390  16.9% |------|
  Apply H:                                 434.949   426.106   8.3% |--|
   HMM T:                                    8.843     8.843   0.2% |
  Subspace diag:                           746.851     0.035   0.0% |
   calc_h_matrix:                          543.173   117.362   2.3% ||
    Apply H:                               425.811   416.627   8.1% |--|
     HMM T:                                  9.184     9.184   0.2% |
   diagonalize:                             16.396    16.396   0.3% |
   rotate_psi:                             187.246   187.246   3.6% ||
  calc. matrices:                         1597.929   749.970  14.6% |-----|
   Apply H:                                847.959   830.666  16.1% |-----|
    HMM T:                                  17.293    17.293   0.3% |
  diagonalize:                             307.591   307.591   6.0% |-|
  rotate_psi:                              340.017   340.017   6.6% |--|
 Density:                                  353.959     0.007   0.0% |
  Atomic density matrices:                   1.919     1.919   0.0% |
  Mix:                                     137.786   137.786   2.7% ||
  Multipole moments:                         0.104     0.104   0.0% |
  Pseudo density:                          214.143   214.136   4.2% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              232.295     1.475   0.0% |
  Atomic:                                   42.668    21.979   0.4% |
   XC Correction:                           20.689    20.689   0.4% |
  Calculate atomic Hamiltonians:           105.769   105.769   2.1% ||
  Communicate:                               0.360     0.360   0.0% |
  Poisson:                                   0.825     0.825   0.0% |
  XC 3D grid:                               81.198    81.198   1.6% ||
 Orthonormalize:                            17.047     0.003   0.0% |
  calc_s_matrix:                             2.637     2.637   0.1% |
  inverse-cholesky:                          0.351     0.351   0.0% |
  projections:                               9.729     9.729   0.2% |
  rotate_psi_s:                              4.327     4.327   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.526    30.526   0.6% |
-------------------------------------------------------------------
Total:                                              5148.015 100.0%

Memory usage: 922.45 MiB
Date: Mon Mar 27 06:11:05 2023
