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

User:   lacmarco@node060.cluster
Date:   Mon Mar 27 08:42:43 2023
Arch:   x86_64
Pid:    68243
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 ...

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

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

Reference energy: -8524450.570200

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): 35093, 35158
  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: 40*40*140 grid
  Fine grid: 80*80*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 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.56 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Pd        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdAu      PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    PdPd      Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:44:57  -151.276628
iter:   2 08:45:46  -141.184075  -1.23  -1.19
iter:   3 08:46:32  -138.394280  -1.58  -1.27
iter:   4 08:47:19  -172.611531  -0.90  -1.29
iter:   5 08:48:06  -139.180509  -0.62  -1.22
iter:   6 08:48:53  -125.561736  -1.65  -1.65
iter:   7 08:49:39  -119.239759  -1.57  -1.77
iter:   8 08:50:26  -119.305725  -2.17  -1.81
iter:   9 08:51:13  -116.451632  -1.91  -1.89
iter:  10 08:51:58  -116.196567  -2.66  -2.09
iter:  11 08:52:45  -116.115271  -3.08  -2.14
iter:  12 08:53:31  -116.059326c -3.03  -2.18
iter:  13 08:54:16  -115.910859c -3.04  -2.21
iter:  14 08:55:02  -115.910331c -3.34  -2.31
iter:  15 08:55:49  -115.883995c -3.64  -2.38
iter:  16 08:56:34  -115.829105c -3.77  -2.43
iter:  17 08:57:18  -115.810122c -3.64  -2.58
iter:  18 08:58:03  -115.810627c -3.96  -2.74
iter:  19 08:58:50  -115.806829c -4.07  -2.90
iter:  20 08:59:37  -115.797582c -4.30  -2.96
iter:  21 09:00:23  -115.799458c -4.79  -3.15
iter:  22 09:01:08  -115.792704c -4.79  -3.18
iter:  23 09:01:55  -115.791952c -5.17  -3.50
iter:  24 09:02:39  -115.791866c -5.77  -3.71
iter:  25 09:03:24  -115.791766c -5.79  -3.79
iter:  26 09:04:10  -115.792032c -6.10  -3.87
iter:  27 09:04:56  -115.791856c -6.75  -3.87
iter:  28 09:05:41  -115.791972c -6.70  -3.96
iter:  29 09:06:25  -115.792102c -6.60  -4.03c
iter:  30 09:07:10  -115.792100c -6.69  -4.10c
iter:  31 09:07:55  -115.792121c -7.18  -4.20c
iter:  32 09:08:40  -115.792096c -6.79  -4.26c
iter:  33 09:09:26  -115.792218c -7.03  -4.32c
iter:  34 09:10:11  -115.792104c -7.13  -4.16c
iter:  35 09:10:57  -115.792071c -7.59c -4.49c

Converged after 35 iterations.

Dipole moment: (-4.732099, -0.060498, -0.018274) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -195.930617
Potential:      +24.002458
External:        +0.000000
XC:             +60.148202
Entropy (-ST):   -2.281730
Local:           -2.871249
--------------------------
Free energy:   -116.932937
Extrapolated:  -115.792071

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52129    1.36987
  0   299     -0.50526    1.29873
  0   300     -0.48946    1.22518
  0   301     -0.45858    1.07458

  1   298     -0.44930    1.02828
  1   299     -0.41909    0.87787
  1   300     -0.40268    0.79801
  1   301     -0.38550    0.71721


Fermi level: -0.44364

No gap

Forces in eV/Ang:
  0 Au    0.00129    0.00333   -0.35812
  1 Pd    0.09445    0.08030    0.19728
  2 Pd    0.25781    0.16173    0.06980
  3 Pd    0.14144    0.14997    0.19475
  4 Pd    0.27467   -0.13910   -0.09714
  5 Pd    0.00107   -0.01124    0.00551
  6 Pd    0.25233    0.29959    0.03589
  7 Pd   -0.00034    0.00930   -0.21773
  8 Au    0.18318    0.00315    0.46357
  9 Pd   -0.09038    0.05919   -0.08325
 10 Pd   -0.00110    0.00227    0.14281
 11 Au    0.12607   -0.11776   -0.29925
 12 Pd   -0.15582   -0.15403    0.21186
 13 Pd    0.00160   -0.16391    0.10666
 14 Pd    0.13049    0.13452    0.03284
 15 Pd   -0.00385    0.01073   -0.03569
 16 Pd    0.11933   -0.29659   -0.09514
 17 Pd   -0.15229   -0.00530   -0.10184
 18 Pd   -0.00637   -0.00177   -0.26494
 19 Pd   -0.09404   -0.06479   -0.10970
 20 Pd   -0.00606   -0.00234    0.14822
 21 Au   -0.12544    0.12519   -0.33611
 22 Pd   -0.26646    0.01264   -0.04649
 23 Pd   -0.14715   -0.26289    0.03906
 24 Pd   -0.25919   -0.13076   -0.14005
 25 Au    0.00188    0.16402   -0.18872
 26 Pd   -0.24979    0.14425   -0.09090
 27 Au   -0.00123   -0.17445   -0.08456
 28 Au   -0.18160    0.00381    0.47796
 29 Pd    0.08710    0.19889    0.05988
 30 Pd    0.00405    0.00064    0.14436
 31 Pd   -0.09285   -0.08650    0.19977
 32 Pd    0.16823   -0.01081    0.09444
 33 Pd    0.00166    0.25372   -0.04950
 34 Pd   -0.13595    0.14181   -0.00734
 35 Pd    0.00016   -0.12087   -0.14412
 36 Pd   -0.11629   -0.14561   -0.21842
 37 Pd    0.15835    0.11563    0.03625
 38 Au    0.00999   -0.00287    0.29295
 39 Pd    0.08234   -0.18297    0.03332

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    | Au Pd        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdAu    PdPdAu   Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    | Pd PdPd      Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    Pd        Pd     Pd |  
 |    |Pd Pd     Au Pd    |  
 |    |    PdPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Au                |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988338    0.000333    9.964188    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003102    2.013478   10.019728    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.013991    2.021620   12.012427    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.007800    0.014997   12.024922    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.015677   -0.013910   14.001181    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993764    2.004323   14.011446    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.013442    2.035406   16.019931    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993622    0.000930   15.994569    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.006527    0.000315   18.068147    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.984618    2.011366   18.013465    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988100    4.011121   10.014281    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.006264    6.004566    9.970075    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972628    6.000939   12.026633    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993817    3.994504   12.016113    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001258    4.024346   14.014178    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993271    6.017415   14.007326    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000142    5.986683   16.006829    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.978428    4.010365   16.006158    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.987572    4.010718   17.995296    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984252    6.009863   18.010820    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.998497   -0.000234   10.014822    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.970218    2.017967    9.966389    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.972457    2.006712   12.000798    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.968046   -0.026289   12.009353    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.973185   -0.013076   13.996890    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982950    2.021849   13.992023    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.974124    2.019873   16.007252    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.982639   -0.017445   16.007886    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.980944    0.000381   18.069586    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.991471    2.025336   18.027777    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999508    4.010959   10.014436    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.973477    6.007692   10.019977    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.015927    6.015261   12.014892    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982927    4.036267   12.000497    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.985509    4.025076   14.010161    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982778    6.004256   13.996483    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.987475    6.001781   15.994500    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.998597    4.022458   16.019967    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.000103    4.010608   18.051084    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.990996    5.998046   18.025121    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:12:12  -119.751885  -1.60
iter:   2 09:13:02  -127.223526  -1.74  -1.93
iter:   3 09:13:51  -116.894692  -2.16  -1.71
iter:   4 09:14:42  -117.086537  -2.79  -2.20
iter:   5 09:15:32  -116.057848  -3.12  -2.16
iter:   6 09:16:22  -115.979640  -3.32  -2.61
iter:   7 09:17:13  -115.964125c -3.70  -2.78
iter:   8 09:18:04  -115.949974c -3.70  -2.85
iter:   9 09:18:52  -115.948203c -4.47  -3.05
iter:  10 09:19:41  -115.944105c -4.88  -3.10
iter:  11 09:20:32  -115.942298c -4.69  -3.21
iter:  12 09:21:22  -115.942130c -5.16  -3.33
iter:  13 09:22:10  -115.942903c -5.28  -3.45
iter:  14 09:23:00  -115.941956c -5.41  -3.44
iter:  15 09:23:53  -115.941873c -5.56  -3.75
iter:  16 09:24:41  -115.941915c -5.80  -3.83
iter:  17 09:25:33  -115.941727c -6.31  -3.93
iter:  18 09:26:22  -115.941608c -6.47  -4.03c
iter:  19 09:27:14  -115.941546c -6.39  -4.10c
iter:  20 09:28:04  -115.941402c -6.85  -4.15c
iter:  21 09:28:54  -115.941417c -7.05  -4.22c
iter:  22 09:29:44  -115.941427c -7.03  -4.34c
iter:  23 09:30:35  -115.941480c -7.10  -4.40c
iter:  24 09:31:23  -115.941487c -7.28  -4.55c
iter:  25 09:32:13  -115.941487c -7.51c -4.54c

Converged after 25 iterations.

Dipole moment: (-5.693117, 2.418766, -0.022057) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -201.634862
Potential:      +28.749850
External:        +0.000000
XC:             +61.000590
Entropy (-ST):   -2.285918
Local:           -2.914104
--------------------------
Free energy:   -117.084446
Extrapolated:  -115.941487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.53091    1.37243
  0   299     -0.51366    1.29590
  0   300     -0.48849    1.17727
  0   301     -0.46718    1.07246

  1   298     -0.45486    1.01102
  1   299     -0.43411    0.90751
  1   300     -0.42045    0.84033
  1   301     -0.39789    0.73281


Fermi level: -0.45266

No gap

Forces in eV/Ang:
  0 Au    0.01604   -0.01081   -0.06817
  1 Pd    0.02678    0.02623    0.05124
  2 Pd   -0.05581   -0.02973   -0.04679
  3 Pd   -0.06271   -0.09853   -0.09965
  4 Pd   -0.00995    0.00870   -0.00961
  5 Pd    0.00039    0.03211    0.03623
  6 Pd   -0.02826   -0.07242   -0.03430
  7 Pd   -0.01704   -0.01594    0.02813
  8 Au    0.03235   -0.00670    0.13768
  9 Pd   -0.02500    0.04100   -0.01789
 10 Pd    0.01808    0.01554    0.07294
 11 Au    0.02520   -0.02838   -0.04278
 12 Pd    0.11070    0.03388   -0.06237
 13 Pd    0.02062    0.09172    0.02405
 14 Pd    0.02959    0.00213   -0.03180
 15 Pd    0.00165   -0.03384   -0.10409
 16 Pd    0.02185    0.06209   -0.00648
 17 Pd    0.08417    0.02337   -0.01296
 18 Pd    0.01962    0.01384   -0.04869
 19 Pd   -0.02823   -0.04410   -0.08755
 20 Pd   -0.01926   -0.01515    0.07871
 21 Au   -0.02612    0.02794   -0.06799
 22 Pd    0.05527    0.03935    0.01256
 23 Pd    0.05182    0.08108   -0.02281
 24 Pd    0.02074    0.01234    0.01192
 25 Au   -0.00160   -0.01940   -0.05231
 26 Pd    0.01398    0.01229    0.00526
 27 Au    0.02493    0.03308    0.05010
 28 Au   -0.04088   -0.00585    0.14550
 29 Pd    0.03518    0.02302   -0.07543
 30 Pd   -0.01531    0.01520    0.07169
 31 Pd   -0.02820   -0.02851    0.05063
 32 Pd   -0.10316   -0.04592   -0.00364
 33 Pd   -0.01791   -0.06746   -0.02399
 34 Pd   -0.03208    0.00825   -0.00952
 35 Pd   -0.00219   -0.02312    0.04479
 36 Pd   -0.03074   -0.03389    0.03327
 37 Pd   -0.06295   -0.00541   -0.03332
 38 Au   -0.02539    0.01198    0.13249
 39 Pd    0.03160   -0.03021   -0.00932

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |       Au       Au |  
 |    |Pd        Pd       |  
 |    | Au Pd     Pd Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    Pd      PdPd     Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    | Pd Pd        Pd   |  
 |    |     Pd Pd     Pd  |  
 |   Au                   |  
 |    Pd     Au Pd     Pd |  
 |    |Pd Pd     Au Pd    |  
 |    |    PdPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.990007   -0.000750    9.953608    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.006801    2.016981   10.026970    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.010778    2.020150   12.008287    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.002726    0.006308   12.016560    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.017366   -0.014387   13.999228    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993815    2.007527   14.015241    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.013020    2.030892   16.016745    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991859   -0.000623   15.995320    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.011678   -0.000346   18.086946    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981144    2.016184   18.010794    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989956    4.012748   10.023224    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.010112    6.000471    9.962698    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.982515    6.002914   12.022290    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995962    4.002352   12.019651    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005604    4.025896   14.011220    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993403    6.014028   13.996227    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.003579    5.990160   16.005219    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.985611    4.012725   16.003813    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.989535    4.012129   17.987649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980408    6.004670   18.000696    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.996449   -0.001822   10.024415    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.966281    2.022090    9.956045    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.975528    2.010900   12.001635    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.971940   -0.020517   12.007385    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.972763   -0.013094   13.996736    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982804    2.021468   13.984756    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.973098    2.022568   16.006896    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.985200   -0.015755   16.012223    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.974927   -0.000185   18.089334    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.995965    2.029681   18.020582    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.997968    4.012534   10.023266    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.969647    6.003893   10.027179    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.006940    6.010413   12.015450    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.981095    4.031812   11.997531    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.980853    4.027330   14.009105    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982554    6.000674   13.999681    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.983151    5.996842   15.995775    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.993663    4.023043   16.016886    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.997580    4.011816   18.067660    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.995072    5.993117   18.024489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:33:26  -116.832679  -2.69
iter:   2 09:34:14  -127.380770  -1.96  -2.23
iter:   3 09:35:03  -116.552639  -2.51  -1.72
iter:   4 09:35:52  -115.978836  -3.09  -2.38
iter:   5 09:36:42  -115.968253  -3.96  -3.12
iter:   6 09:37:30  -115.966761c -4.57  -3.28
iter:   7 09:38:18  -115.964365c -4.77  -3.31
iter:   8 09:39:07  -115.963192c -4.95  -3.44
iter:   9 09:39:56  -115.962562c -5.57  -3.61
iter:  10 09:40:44  -115.962483c -5.76  -3.76
iter:  11 09:41:32  -115.962475c -5.85  -3.88
iter:  12 09:42:22  -115.962405c -6.22  -3.87
iter:  13 09:43:11  -115.962287c -6.55  -4.08c
iter:  14 09:43:59  -115.962261c -6.31  -4.12c
iter:  15 09:44:46  -115.962221c -6.98  -4.43c
iter:  16 09:45:34  -115.962242c -7.11  -4.45c
iter:  17 09:46:22  -115.962258c -7.42c -4.60c

Converged after 17 iterations.

Dipole moment: (-5.959034, 2.744584, -0.024948) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -202.774820
Potential:      +29.674596
External:        +0.000000
XC:             +61.181445
Entropy (-ST):   -2.285447
Local:           -2.900755
--------------------------
Free energy:   -117.104981
Extrapolated:  -115.962258

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.53387    1.37258
  0   299     -0.51743    1.29976
  0   300     -0.49079    1.17425
  0   301     -0.46930    1.06849

  1   298     -0.45720    1.00810
  1   299     -0.43713    0.90799
  1   300     -0.42731    0.85957
  1   301     -0.40110    0.73411


Fermi level: -0.45558

No gap

Forces in eV/Ang:
  0 Au   -0.00480   -0.00163   -0.04777
  1 Pd    0.01549    0.02336    0.04363
  2 Pd   -0.00883   -0.02440   -0.03612
  3 Pd   -0.02718   -0.00882   -0.03965
  4 Pd   -0.01463    0.00421   -0.00716
  5 Pd   -0.00344   -0.00971   -0.02776
  6 Pd   -0.02208   -0.04135   -0.03093
  7 Pd    0.01068   -0.00955    0.03052
  8 Au    0.00937   -0.00357    0.07785
  9 Pd   -0.01283    0.02727   -0.01546
 10 Pd    0.01471    0.00554    0.04124
 11 Au    0.00921   -0.01832   -0.06034
 12 Pd    0.00629    0.02904   -0.04340
 13 Pd   -0.00577    0.00242    0.00505
 14 Pd   -0.01058   -0.01210   -0.01130
 15 Pd    0.00041    0.01617   -0.01158
 16 Pd   -0.00359    0.04796   -0.02207
 17 Pd    0.02910    0.00132   -0.01192
 18 Pd    0.01343    0.00440   -0.04318
 19 Pd   -0.01388   -0.02401   -0.03889
 20 Pd   -0.00115   -0.00566    0.05665
 21 Au   -0.00985    0.00375   -0.05183
 22 Pd    0.00420   -0.00287    0.02466
 23 Pd    0.03044    0.00954   -0.02370
 24 Pd    0.01517    0.00280    0.00133
 25 Au    0.00113   -0.00932    0.01807
 26 Pd    0.02907   -0.02146    0.03455
 27 Au   -0.01719    0.00710    0.06137
 28 Au   -0.01224   -0.00436    0.05881
 29 Pd    0.01425    0.00743   -0.05461
 30 Pd   -0.01245    0.00373    0.02458
 31 Pd   -0.01585   -0.00746    0.05010
 32 Pd   -0.00352    0.00793    0.01737
 33 Pd    0.00760   -0.01086    0.01525
 34 Pd    0.01463   -0.01428   -0.01301
 35 Pd    0.00390    0.00915   -0.00858
 36 Pd    0.00857    0.03202    0.04356
 37 Pd   -0.03600   -0.01155   -0.03173
 38 Au   -0.00670   -0.00035    0.08610
 39 Pd    0.01390   -0.00238   -0.01894

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |       Au       Au |  
 |    |Pd        Pd       |  
 |    | Au Pd     Pd Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    Pd      PdPd     Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    | Pd Pd        Pd   |  
 |    |     Pd Pd     Pd  |  
 |   Au                   |  
 |    Pd     Au Pd     Pd |  
 |    |Pd Pd     Au Pd    |  
 |    |    PdPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.989897   -0.001441    9.939193    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.011452    2.022770   10.038357    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.009585    2.016496   12.001040    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997021    0.002231   12.007777    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.017306   -0.014735   13.996652    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993272    2.007150   14.012214    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.010732    2.024032   16.010539    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992912   -0.002782   15.999354    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.016448   -0.001188   18.110336    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.977050    2.023028   18.006635    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.993143    4.014342   10.034573    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.013975    5.995048    9.947861    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.986625    6.007590   12.014623    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995886    4.004941   12.022579    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.006414    4.025343   14.008344    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993501    6.015399   13.989576    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.005111    5.997714   16.000321    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992426    4.013871   16.000260    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.992522    4.013420   17.975757    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.975967    5.998180   17.989459    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.995389   -0.003421   10.038617    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.962279    2.025153    9.941188    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.975843    2.012203   12.005780    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.977672   -0.018198   12.002892    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.973522   -0.013438   13.996036    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982944    2.020771   13.983644    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.975973    2.020988   16.011925    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.983382   -0.014957   16.023647    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.969339   -0.001116   18.110040    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.000688    2.033896   18.008966    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.995302    4.013797   10.031814    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.964894    6.000581   10.039638    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.003733    6.009692   12.019136    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.981621    4.029753   11.998551    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.980555    4.026745   14.006472    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983110    5.999996   13.998676    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.982104    5.999253   16.002181    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.986656    4.022072   16.010592    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.995504    4.012233   18.090470    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.999538    5.989599   18.021293    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:47:35  -116.401585  -2.74
iter:   2 09:48:24  -123.069714  -2.22  -2.37
iter:   3 09:49:14  -116.230605  -2.73  -1.82
iter:   4 09:50:04  -115.982073  -3.42  -2.56
iter:   5 09:50:52  -115.977525c -4.15  -3.22
iter:   6 09:51:42  -115.975935c -4.91  -3.32
iter:   7 09:52:31  -115.974628c -4.92  -3.43
iter:   8 09:53:21  -115.975183c -5.38  -3.66
iter:   9 09:54:09  -115.974387c -5.68  -3.68
iter:  10 09:54:59  -115.974315c -5.91  -3.86
iter:  11 09:55:47  -115.974248c -5.99  -3.94
iter:  12 09:56:37  -115.974207c -6.29  -3.99
iter:  13 09:57:26  -115.974188c -6.36  -4.09c
iter:  14 09:58:14  -115.974151c -6.98  -4.35c
iter:  15 09:59:05  -115.974193c -6.77  -4.24c
iter:  16 09:59:53  -115.974149c -7.04  -4.39c
iter:  17 10:00:38  -115.974156c -7.36  -4.54c
iter:  18 10:01:16  -115.974136c -7.53c -4.63c

Converged after 18 iterations.

Dipole moment: (-6.107676, 3.103904, -0.026515) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -203.523431
Potential:      +30.252242
External:        +0.000000
XC:             +61.338878
Entropy (-ST):   -2.284515
Local:           -2.899566
--------------------------
Free energy:   -117.116393
Extrapolated:  -115.974136

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.53986    1.38023
  0   299     -0.52198    1.30129
  0   300     -0.49595    1.17885
  0   301     -0.47130    1.05748

  1   298     -0.46059    1.00400
  1   299     -0.44250    0.91376
  1   300     -0.43467    0.87505
  1   301     -0.40466    0.73109


Fermi level: -0.45979

No gap

Forces in eV/Ang:
  0 Au   -0.00670    0.00544   -0.03592
  1 Pd   -0.00007   -0.00154   -0.00436
  2 Pd   -0.02607   -0.02407   -0.01363
  3 Pd   -0.01094    0.00370   -0.00600
  4 Pd   -0.01863    0.00650    0.00273
  5 Pd    0.00122   -0.03090   -0.00238
  6 Pd    0.01224   -0.02205   -0.00972
  7 Pd    0.01104    0.02136    0.02160
  8 Au   -0.00409    0.00411    0.00238
  9 Pd   -0.00256    0.00378   -0.01399
 10 Pd   -0.00430   -0.00526   -0.00758
 11 Au   -0.00381    0.00837   -0.03407
 12 Pd   -0.00821    0.01669   -0.01337
 13 Pd   -0.01367    0.00456    0.00447
 14 Pd   -0.01250   -0.00228   -0.00070
 15 Pd    0.00216    0.02087    0.03440
 16 Pd   -0.02570    0.01698   -0.01898
 17 Pd    0.00753   -0.01920   -0.02369
 18 Pd   -0.00704   -0.00163   -0.04334
 19 Pd    0.00001   -0.00369    0.01056
 20 Pd    0.00701    0.00394    0.00794
 21 Au   -0.00019   -0.00477   -0.00895
 22 Pd    0.02600   -0.02300    0.01300
 23 Pd    0.01633    0.01858   -0.00718
 24 Pd    0.01288    0.00532    0.00714
 25 Au    0.00367   -0.03490    0.02414
 26 Pd   -0.00501   -0.01632    0.03036
 27 Au   -0.01288   -0.01500    0.02026
 28 Au   -0.00172    0.00298    0.00522
 29 Pd    0.00176    0.00449   -0.00616
 30 Pd    0.00741   -0.00699   -0.00527
 31 Pd   -0.00195    0.00528    0.00439
 32 Pd    0.00483    0.01993    0.01222
 33 Pd    0.01436   -0.02055    0.01558
 34 Pd    0.01358   -0.00456    0.01530
 35 Pd    0.00451    0.03654    0.00329
 36 Pd    0.02617    0.01552    0.02168
 37 Pd   -0.01520    0.01690    0.00094
 38 Au    0.01282   -0.00259    0.00951
 39 Pd    0.00239   -0.00315   -0.00963

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    12.743    12.743   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     60.693    60.693   1.3% ||
Hamiltonian:                                 7.898     0.058   0.0% |
 Atomic:                                     1.363     0.715   0.0% |
  XC Correction:                             0.648     0.648   0.0% |
 Calculate atomic Hamiltonians:              3.985     3.985   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.036     0.036   0.0% |
 XC 3D grid:                                 2.456     2.456   0.1% |
LCAO initialization:                        78.188     0.407   0.0% |
 LCAO eigensolver:                           6.995     0.001   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.537     0.537   0.0% |
  Potential matrix:                          6.347     6.347   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              69.270    69.270   1.5% ||
 Set positions (LCAO WFS):                   1.516     0.347   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.843     0.843   0.0% |
  ST tci:                                    0.253     0.253   0.0% |
  mktci:                                     0.071     0.071   0.0% |
PWDescriptor:                                0.558     0.558   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                4540.794   221.544   4.7% |-|
 Davidson:                                3746.173   736.131  15.6% |-----|
  Apply H:                                 378.931   368.748   7.8% |--|
   HMM T:                                   10.183    10.183   0.2% |
  Subspace diag:                           650.238     0.034   0.0% |
   calc_h_matrix:                          474.936    99.227   2.1% ||
    Apply H:                               375.709   365.014   7.7% |--|
     HMM T:                                 10.695    10.695   0.2% |
   diagonalize:                             13.173    13.173   0.3% |
   rotate_psi:                             162.095   162.095   3.4% ||
  calc. matrices:                         1350.245   616.513  13.0% |----|
   Apply H:                                733.732   714.269  15.1% |-----|
    HMM T:                                  19.463    19.463   0.4% |
  diagonalize:                             356.731   356.731   7.6% |--|
  rotate_psi:                              273.897   273.897   5.8% |-|
 Density:                                  355.334     0.007   0.0% |
  Atomic density matrices:                   1.332     1.332   0.0% |
  Mix:                                     146.058   146.058   3.1% ||
  Multipole moments:                         0.089     0.089   0.0% |
  Pseudo density:                          207.849   207.843   4.4% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              204.074     1.565   0.0% |
  Atomic:                                   33.786    18.341   0.4% |
   XC Correction:                           15.445    15.445   0.3% |
  Calculate atomic Hamiltonians:           113.181   113.181   2.4% ||
  Communicate:                               0.028     0.028   0.0% |
  Poisson:                                   0.889     0.889   0.0% |
  XC 3D grid:                               54.624    54.624   1.2% |
 Orthonormalize:                            13.670     0.002   0.0% |
  calc_s_matrix:                             2.104     2.104   0.0% |
  inverse-cholesky:                          0.228     0.228   0.0% |
  projections:                               7.718     7.718   0.2% |
  rotate_psi_s:                              3.617     3.617   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      23.836    23.836   0.5% |
-------------------------------------------------------------------
Total:                                              4724.742 100.0%

Memory usage: 996.78 MiB
Date: Mon Mar 27 10:01:28 2023
