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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 08:49:54 2023
Arch:   x86_64
Pid:    69764
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: 181.72 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       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Au Pd    |  
 | Au |    PdPd      Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd        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 Pd     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 Au     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 Au     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 Pd     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 Au     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 Pd     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 08:52:21  -150.458762
iter:   2 08:53:11  -140.128900  -1.26  -1.20
iter:   3 08:54:04  -133.344862  -1.57  -1.27
iter:   4 08:54:57  -136.545459  -0.62  -1.32
iter:   5 08:55:50  -124.539242  -1.29  -1.52
iter:   6 08:56:41  -118.618234  -2.00  -1.73
iter:   7 08:57:35  -116.981902  -2.09  -1.85
iter:   8 08:58:28  -116.590317  -2.48  -1.93
iter:   9 08:59:18  -116.271859  -2.62  -2.02
iter:  10 09:00:12  -116.093213  -2.72  -2.10
iter:  11 09:01:06  -115.861210  -3.15  -2.22
iter:  12 09:01:58  -115.678408  -3.05  -2.34
iter:  13 09:02:49  -115.600628c -3.25  -2.48
iter:  14 09:03:45  -115.583157c -3.67  -2.72
iter:  15 09:04:36  -115.566184c -3.94  -2.77
iter:  16 09:05:26  -115.541366c -4.08  -2.85
iter:  17 09:06:18  -115.534818c -4.42  -2.96
iter:  18 09:07:09  -115.532601c -4.63  -2.98
iter:  19 09:08:00  -115.533179c -5.08  -3.02
iter:  20 09:08:50  -115.535717c -4.85  -3.06
iter:  21 09:09:41  -115.534968c -5.63  -3.15
iter:  22 09:10:32  -115.537025c -5.28  -3.20
iter:  23 09:11:21  -115.534071c -4.70  -3.29
iter:  24 09:12:13  -115.533326c -5.79  -3.73
iter:  25 09:13:06  -115.532491c -5.66  -3.82
iter:  26 09:13:59  -115.531911c -5.66  -3.96
iter:  27 09:14:50  -115.531938c -6.61  -4.15c
iter:  28 09:15:44  -115.531908c -6.97  -4.22c
iter:  29 09:16:36  -115.531982c -6.95  -4.30c
iter:  30 09:17:28  -115.531992c -7.33  -4.40c
iter:  31 09:18:19  -115.532040c -7.33  -4.47c
iter:  32 09:19:11  -115.532045c -7.77c -4.56c

Converged after 32 iterations.

Dipole moment: (-4.034209, 0.020012, 0.009001) |e|*Ang

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

Kinetic:       -194.150680
Potential:      +23.253069
External:        +0.000000
XC:             +59.388383
Entropy (-ST):   -2.276278
Local:           -2.884677
--------------------------
Free energy:   -116.670183
Extrapolated:  -115.532045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50419    1.33956
  0   299     -0.47106    1.18577
  0   300     -0.45214    1.09303
  0   301     -0.42575    0.96140

  1   298     -0.45754    1.11977
  1   299     -0.44713    1.06819
  1   300     -0.40383    0.85285
  1   301     -0.39618    0.81565


Fermi level: -0.43347

No gap

Forces in eV/Ang:
  0 Au   -0.11677    0.12084   -0.33513
  1 Pd    0.00151   -0.00231    0.12770
  2 Pd    0.11402    0.16409   -0.04682
  3 Pd    0.14658    0.26739    0.06141
  4 Pd    0.13356   -0.00701   -0.14910
  5 Pd    0.00271   -0.00436    0.02165
  6 Pd    0.24567   -0.03241    0.05440
  7 Pd   -0.15849    0.12612    0.05846
  8 Pd    0.14078   -0.00310   -0.11840
  9 Pd    0.00731   -0.01271   -0.11720
 10 Pd   -0.09577   -0.09218    0.20286
 11 Au    0.00015    0.00265   -0.36652
 12 Pd   -0.27362   -0.14794    0.07678
 13 Pd   -0.15035   -0.27140    0.09016
 14 Pd    0.00039   -0.00016    0.05270
 15 Au    0.00116    0.00154    0.02049
 16 Pd   -0.00017    0.03632    0.05461
 17 Pd    0.15226   -0.12140    0.04633
 18 Au   -0.00242    0.00156    0.31223
 19 Pd    0.00752    0.01343   -0.12031
 20 Pd    0.08663    0.09319    0.20677
 21 Pd    0.00077    0.00162    0.13578
 22 Pd   -0.11103   -0.16145   -0.04678
 23 Pd   -0.16162   -0.11629   -0.08038
 24 Pd   -0.13694   -0.00205   -0.09689
 25 Au   -0.00221    0.16947   -0.19187
 26 Pd   -0.24219    0.29062    0.05477
 27 Au    0.20907   -0.16573    0.10295
 28 Au   -0.18560   -0.00189    0.48248
 29 Pd   -0.00357    0.12584    0.00404
 30 Au    0.12412   -0.12198   -0.34347
 31 Pd    0.00179   -0.00405    0.13123
 32 Pd    0.27719    0.15358    0.07898
 33 Pd    0.16069    0.10629   -0.05391
 34 Pd   -0.00423    0.00430   -0.02167
 35 Pd   -0.00121   -0.12749   -0.12830
 36 Pd    0.00461   -0.28786    0.05628
 37 Pd   -0.15950    0.11404    0.05551
 38 Pd    0.00456    0.00190   -0.25605
 39 Pd   -0.00576   -0.11109   -0.00179

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.976532    0.012084    9.966487    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993807    2.005217   10.012770    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999612    2.021856   12.000765    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.008315    0.026739   12.011588    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001565   -0.000701   13.995984    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993928    2.005011   14.013060    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.012776    2.002206   16.021782    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977807    0.012612   16.022188    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.002287   -0.000310   18.009950    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994388    2.004176   18.010069    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.978632    4.001676   10.020286    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993672    6.016607    9.963348    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.960847    6.001549   12.013126    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.978621    3.983754   12.014464    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988248    4.010879   14.016164    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993773    6.016496   14.012944    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988193    6.019974   16.021803    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.008882    3.998755   16.020975    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.987967    4.011051   18.053013    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994409    6.017685   18.009758    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.007767    0.009319   10.020677    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982839    2.005610   10.013578    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.988001    1.989303   12.000769    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.966600   -0.011629   11.997409    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985410   -0.000205   14.001206    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982541    2.022394   13.991707    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.974885    2.034509   16.021819    ( 0.0000,  0.0000,  0.0000)
  27 Au     1.003668   -0.016573   16.026637    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.980544   -0.000189   18.070038    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982405    2.018031   18.022193    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.011516    3.998696    9.965653    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982940    6.015938   10.013123    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.026823    6.031700   12.013345    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.998830    4.021524   12.000057    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998681    4.011325   14.008728    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982640    6.003593   13.998065    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999565    5.987556   16.021970    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.966812    4.022299   16.021893    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999560    4.011085   17.996184    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982185    6.005233   18.021611    ( 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 09:20:35  -116.433217  -1.84
iter:   2 09:21:27  -116.176603  -2.63  -2.27
iter:   3 09:22:12  -117.822338  -2.67  -2.30
iter:   4 09:23:05  -115.717456  -3.10  -2.03
iter:   5 09:23:57  -115.706889  -3.43  -2.73
iter:   6 09:24:44  -115.655437c -3.78  -2.71
iter:   7 09:25:37  -115.649013c -3.83  -2.96
iter:   8 09:26:28  -115.647227c -4.36  -3.10
iter:   9 09:27:17  -115.645621c -4.76  -3.19
iter:  10 09:28:09  -115.648887c -4.95  -3.28
iter:  11 09:29:02  -115.643564c -4.99  -3.18
iter:  12 09:29:55  -115.643601c -5.28  -3.44
iter:  13 09:30:47  -115.643840c -5.56  -3.54
iter:  14 09:31:40  -115.643780c -5.59  -3.64
iter:  15 09:32:33  -115.643631c -5.63  -3.78
iter:  16 09:33:26  -115.643583c -5.94  -3.89
iter:  17 09:34:19  -115.643579c -6.30  -3.93
iter:  18 09:35:11  -115.643380c -6.28  -3.85
iter:  19 09:36:04  -115.643270c -6.54  -4.09c
iter:  20 09:36:57  -115.643218c -6.77  -4.19c
iter:  21 09:37:48  -115.643214c -6.77  -4.27c
iter:  22 09:38:40  -115.643232c -7.15  -4.35c
iter:  23 09:39:32  -115.643291c -7.22  -4.39c
iter:  24 09:40:23  -115.643320c -7.20  -4.49c
iter:  25 09:41:18  -115.643333c -7.13  -4.19c
iter:  26 09:42:10  -115.643315c -7.66c -4.68c

Converged after 26 iterations.

Dipole moment: (-4.114292, -1.403122, 0.009264) |e|*Ang

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

Kinetic:       -197.227092
Potential:      +25.748970
External:        +0.000000
XC:             +59.892141
Entropy (-ST):   -2.281620
Local:           -2.916525
--------------------------
Free energy:   -116.784126
Extrapolated:  -115.643315

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50498    1.31256
  0   299     -0.47431    1.16839
  0   300     -0.45484    1.07256
  0   301     -0.43491    0.97303

  1   298     -0.46390    1.11744
  1   299     -0.45462    1.07145
  1   300     -0.41788    0.88835
  1   301     -0.40446    0.82266


Fermi level: -0.44031

No gap

Forces in eV/Ang:
  0 Au   -0.01502    0.02116   -0.11573
  1 Pd    0.00107    0.00406   -0.00574
  2 Pd   -0.01642   -0.06632   -0.01422
  3 Pd   -0.08761   -0.06495   -0.09672
  4 Pd   -0.02618    0.03194   -0.12620
  5 Pd   -0.00136    0.01492    0.03494
  6 Pd   -0.03608    0.07715   -0.01090
  7 Pd    0.08182   -0.01552    0.00220
  8 Pd    0.07966    0.00187    0.00637
  9 Pd   -0.00159    0.01266    0.03629
 10 Pd   -0.02293   -0.02558    0.05731
 11 Au    0.00131   -0.00595   -0.03143
 12 Pd    0.07879    0.07068   -0.06567
 13 Pd    0.08247    0.06546   -0.04325
 14 Pd    0.02268    0.00052    0.15438
 15 Au   -0.00124   -0.02451   -0.05524
 16 Pd    0.04156   -0.10943    0.00847
 17 Pd   -0.09567    0.02417    0.01048
 18 Au    0.01471    0.00260    0.15520
 19 Pd   -0.00275   -0.01223   -0.07414
 20 Pd    0.01791    0.02659    0.05587
 21 Pd    0.00041    0.00417    0.09008
 22 Pd    0.01837    0.08555   -0.01772
 23 Pd    0.07694    0.04319    0.01425
 24 Pd    0.04222    0.03056    0.18386
 25 Au   -0.00331   -0.06190    0.04868
 26 Pd    0.06577   -0.11371   -0.00041
 27 Au   -0.14762    0.07577   -0.01692
 28 Au   -0.02492    0.00415    0.16130
 29 Pd   -0.02346    0.02733   -0.06698
 30 Au    0.01707   -0.02001   -0.11485
 31 Pd    0.00085   -0.00744   -0.00702
 32 Pd   -0.07703   -0.09727   -0.06919
 33 Pd   -0.07618   -0.02574   -0.05658
 34 Pd   -0.02088   -0.00052   -0.13960
 35 Pd   -0.00231    0.00294    0.05256
 36 Pd   -0.00361    0.09137    0.01805
 37 Pd    0.08149   -0.02944    0.00554
 38 Pd   -0.00569    0.00123   -0.03433
 39 Pd   -0.02440   -0.03999    0.05508

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.973168    0.016102    9.949894    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993935    2.005566   10.014331    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999927    2.018232   11.998633    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.002367    0.024952   12.003363    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001271    0.002234   13.981466    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993843    2.006365   14.016755    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.013388    2.009041   16.021640    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.983005    0.013213   16.023365    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.012222   -0.000182   18.008603    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994356    2.005176   18.011600    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.974859    3.997710   10.029113    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993800    6.016082    9.954290    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.963853    6.005856   12.008120    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.984016    3.985523   12.011822    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990422    4.010926   14.031783    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993673    6.014181   14.008005    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992160    6.010121   16.023514    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.002259    3.999058   16.022741    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.989332    4.011325   18.072997    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994270    6.016739   18.000688    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.010909    0.013398   10.029430    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982891    2.006035   10.024426    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.987922    1.994808   11.998304    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.971280   -0.009425   11.997443    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.987181    0.002681   14.017169    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982189    2.019280   13.993188    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.977167    2.028448   16.022685    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.993021   -0.012073   16.026721    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.975096    0.000177   18.093417    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.980105    2.022721   18.015862    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.015197    3.994770    9.949008    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983052    6.015160   10.014621    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.024044    6.024945   12.008040    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.994208    4.020821   11.993761    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.996617    4.011346   13.995035    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982399    6.001768   14.000967    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999296    5.991528   16.024624    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.971961    4.021370   16.023340    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999092    4.011234   17.988675    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.979760    5.999578   18.026843    ( 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 09:43:30  -115.865716  -2.71
iter:   2 09:44:24  -118.085863  -2.69  -2.56
iter:   3 09:45:18  -115.757855  -3.03  -2.04
iter:   4 09:46:12  -115.676766  -3.87  -2.77
iter:   5 09:47:05  -115.674309c -4.51  -3.24
iter:   6 09:47:53  -115.671881c -4.76  -3.28
iter:   7 09:48:45  -115.671848c -4.84  -3.46
iter:   8 09:49:38  -115.670608c -5.43  -3.49
iter:   9 09:50:30  -115.671179c -5.62  -3.69
iter:  10 09:51:19  -115.671287c -5.82  -3.72
iter:  11 09:52:42  -115.670942c -5.85  -3.66
iter:  12 09:54:56  -115.670974c -6.26  -4.03c
iter:  13 09:55:50  -115.670886c -6.50  -4.13c
iter:  14 09:56:38  -115.670751c -6.54  -4.31c
iter:  15 09:57:24  -115.670675c -6.93  -4.47c
iter:  16 09:58:09  -115.670796c -7.22  -4.49c
iter:  17 10:00:13  -115.670660c -7.28  -4.24c
iter:  18 10:04:23  -115.670661c -7.58c -4.56c

Converged after 18 iterations.

Dipole moment: (-4.234620, -2.311103, 0.009046) |e|*Ang

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

Kinetic:       -198.817791
Potential:      +27.022225
External:        +0.000000
XC:             +60.159852
Entropy (-ST):   -2.279286
Local:           -2.895305
--------------------------
Free energy:   -116.810304
Extrapolated:  -115.670661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50782    1.31258
  0   299     -0.47610    1.16331
  0   300     -0.45737    1.07105
  0   301     -0.43645    0.96659

  1   298     -0.46588    1.11321
  1   299     -0.45775    1.07294
  1   300     -0.42532    0.91114
  1   301     -0.40716    0.82201


Fermi level: -0.44314

No gap

Forces in eV/Ang:
  0 Au   -0.00635    0.00163   -0.08535
  1 Pd   -0.00012    0.00910   -0.01504
  2 Pd   -0.00074   -0.00418    0.01992
  3 Pd   -0.01093   -0.04899   -0.04513
  4 Pd   -0.01729   -0.00372    0.01407
  5 Pd    0.00572    0.00090   -0.00585
  6 Pd   -0.03738   -0.00512    0.01607
  7 Pd    0.02143   -0.01751   -0.01581
  8 Pd    0.01825   -0.00145   -0.04188
  9 Pd    0.00384    0.01968    0.02371
 10 Pd    0.00008   -0.00996    0.03663
 11 Au    0.00044   -0.00910   -0.02057
 12 Pd    0.04740    0.01485   -0.04480
 13 Pd    0.01704    0.04323   -0.04648
 14 Pd   -0.00617   -0.00522   -0.01403
 15 Au    0.00811    0.01931   -0.02300
 16 Pd   -0.02061    0.01667    0.00840
 17 Pd   -0.00559    0.00726    0.00452
 18 Au    0.00957   -0.00461    0.11292
 19 Pd    0.00504   -0.01506   -0.03326
 20 Pd    0.01043    0.00879    0.04235
 21 Pd    0.00126   -0.00406    0.03800
 22 Pd   -0.00204    0.01985    0.02143
 23 Pd    0.01488   -0.00060    0.02477
 24 Pd   -0.00830   -0.00889    0.00573
 25 Au    0.00526   -0.00041    0.01404
 26 Pd    0.02216   -0.02840    0.00859
 27 Au   -0.00273   -0.00262    0.05242
 28 Au    0.00190   -0.00021    0.10246
 29 Pd   -0.01020    0.00305   -0.04090
 30 Au   -0.00696   -0.00245   -0.09098
 31 Pd    0.00178    0.00587   -0.01015
 32 Pd   -0.04911   -0.01468   -0.04315
 33 Pd   -0.01387   -0.00953    0.02112
 34 Pd    0.00293   -0.00805   -0.00836
 35 Pd    0.00508    0.00959    0.01983
 36 Pd    0.00057    0.03748   -0.00111
 37 Pd    0.02145   -0.01233   -0.00504
 38 Pd   -0.01507   -0.00423   -0.03194
 39 Pd   -0.01137    0.00399    0.01254

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.970391    0.018434    9.930100    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993967    2.006969   10.013545    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000713    2.017642   12.000506    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.999960    0.019210   11.994730    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.999622    0.002566   13.977917    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994657    2.006887   14.017219    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.009913    2.010213   16.024286    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.986606    0.011761   16.021866    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.018931   -0.000372   18.001332    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994950    2.008230   18.014673    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.973026    3.994396   10.038552    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993904    6.014628    9.945949    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.969704    6.008306   12.000648    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.987104    3.990403   12.004939    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990216    4.010189   14.035009    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994817    6.016245   14.003297    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990434    6.009694   16.025638    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.000447    3.999352   16.024265    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.991118    4.010759   18.097658    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995004    6.014371   17.992232    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.013995    0.016586   10.039696    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983094    2.005594   10.034227    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.986830    1.998258   12.000291    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.973755   -0.009633   12.000456    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985585    0.002289   14.022304    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982820    2.019430   13.994333    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.979379    2.024495   16.024573    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.990760   -0.012200   16.035006    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.972376    0.000248   18.118820    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.977894    2.025501   18.008029    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.016210    3.992340    9.928328    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983355    6.015734   10.014543    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.018043    6.021794   12.000726    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.991890    4.019971   11.994457    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.996364    4.010225   13.989405    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983047    6.001689   14.003831    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999327    5.996154   16.025685    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.975544    4.020101   16.023453    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.996809    4.010686   17.979950    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.977327    5.997612   18.030268    ( 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 10:05:36  -115.762680  -2.95
iter:   2 10:06:25  -115.905073  -3.32  -2.73
iter:   3 10:07:12  -115.887668c -3.51  -2.55
iter:   4 10:08:01  -115.685192c -4.14  -2.53
iter:   5 10:08:49  -115.683851c -4.88  -3.36
iter:   6 10:09:35  -115.682491c -4.97  -3.43
iter:   7 10:10:24  -115.682347c -5.34  -3.62
iter:   8 10:11:11  -115.682381c -5.67  -3.73
iter:   9 10:11:57  -115.682629c -5.75  -3.87
iter:  10 10:12:46  -115.682658c -6.16  -4.02c
iter:  11 10:13:35  -115.682521c -6.46  -3.87
iter:  12 10:14:21  -115.682369c -6.49  -4.18c
iter:  13 10:15:10  -115.682322c -6.77  -4.42c
iter:  14 10:15:57  -115.682311c -7.00  -4.52c
iter:  15 10:16:45  -115.682324c -7.47c -4.66c

Converged after 15 iterations.

Dipole moment: (-4.320763, -2.202305, 0.008063) |e|*Ang

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

Kinetic:       -200.443005
Potential:      +28.349921
External:        +0.000000
XC:             +60.446886
Entropy (-ST):   -2.277977
Local:           -2.897138
--------------------------
Free energy:   -116.821312
Extrapolated:  -115.682324

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51192    1.31117
  0   299     -0.47930    1.15744
  0   300     -0.46214    1.07285
  0   301     -0.43989    0.96173

  1   298     -0.46984    1.11097
  1   299     -0.46268    1.07553
  1   300     -0.43370    0.93084
  1   301     -0.41127    0.82057


Fermi level: -0.44755

No gap

Forces in eV/Ang:
  0 Au    0.00085    0.00022   -0.03194
  1 Pd   -0.00170    0.00102   -0.01473
  2 Pd    0.02154   -0.02084    0.01379
  3 Pd   -0.01541   -0.00176   -0.01875
  4 Pd   -0.00091   -0.00870    0.04366
  5 Pd   -0.00636   -0.00603   -0.01304
  6 Pd    0.00606    0.00306    0.01886
  7 Pd    0.01238    0.00887    0.00239
  8 Pd    0.00795   -0.00006   -0.00812
  9 Pd    0.00123    0.00540    0.01436
 10 Pd    0.00056   -0.00219   -0.00112
 11 Au   -0.00111   -0.00170   -0.03287
 12 Pd    0.00284    0.01265   -0.01810
 13 Pd    0.01133    0.01141   -0.02374
 14 Pd    0.01277    0.01600   -0.04190
 15 Au   -0.01149   -0.00406    0.01324
 16 Pd   -0.01042   -0.00687    0.00664
 17 Pd   -0.01629   -0.00049   -0.01386
 18 Au   -0.00196    0.00263    0.04129
 19 Pd    0.00164   -0.00762    0.00602
 20 Pd    0.00545    0.00315    0.00726
 21 Pd   -0.00221   -0.00280    0.00241
 22 Pd   -0.01600    0.00852    0.01310
 23 Pd    0.01102   -0.02291    0.01912
 24 Pd    0.00859   -0.00560   -0.04191
 25 Au   -0.00468   -0.01439    0.01805
 26 Pd   -0.00650   -0.01959    0.00346
 27 Au   -0.00561   -0.01546    0.02443
 28 Au    0.00463    0.00008    0.04046
 29 Pd   -0.00115    0.00119    0.01184
 30 Au    0.00173    0.00061   -0.04047
 31 Pd   -0.00187    0.00144   -0.00648
 32 Pd    0.00363   -0.01159   -0.02078
 33 Pd   -0.01840    0.02608    0.01740
 34 Pd   -0.00023    0.01195    0.03884
 35 Pd   -0.00246    0.00916   -0.01067
 36 Pd    0.01037    0.01429   -0.00625
 37 Pd    0.01374    0.01529    0.00818
 38 Pd   -0.00287    0.00134   -0.00414
 39 Pd   -0.00287   -0.00091    0.01599

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.853    16.852   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     66.539    66.539   1.3% ||
Hamiltonian:                                 9.501     0.058   0.0% |
 Atomic:                                     1.362     0.678   0.0% |
  XC Correction:                             0.684     0.684   0.0% |
 Calculate atomic Hamiltonians:              5.435     5.435   0.1% |
 Communicate:                                0.008     0.008   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.037     0.037   0.0% |
 XC 3D grid:                                 2.600     2.600   0.0% |
LCAO initialization:                        85.045     0.398   0.0% |
 LCAO eigensolver:                           7.567     0.003   0.0% |
  Calculate projections:                     0.048     0.048   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.568     0.568   0.0% |
  Potential matrix:                          6.841     6.841   0.1% |
  Sum over cells:                            0.058     0.058   0.0% |
 LCAO to grid:                              75.645    75.645   1.4% ||
 Set positions (LCAO WFS):                   1.435     0.306   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.814     0.814   0.0% |
  ST tci:                                    0.244     0.244   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                0.802     0.802   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                5018.918   756.981  14.5% |-----|
 Davidson:                                3675.148   720.141  13.8% |-----|
  Apply H:                                 353.373   345.145   6.6% |--|
   HMM T:                                    8.229     8.229   0.2% |
  Subspace diag:                           633.236     0.029   0.0% |
   calc_h_matrix:                          469.805    94.012   1.8% ||
    Apply H:                               375.793   366.440   7.0% |--|
     HMM T:                                  9.353     9.353   0.2% |
   diagonalize:                             14.121    14.121   0.3% |
   rotate_psi:                             149.280   149.280   2.9% ||
  calc. matrices:                         1323.434   575.225  11.0% |---|
   Apply H:                                748.209   730.412  14.0% |-----|
    HMM T:                                  17.797    17.797   0.3% |
  diagonalize:                             374.176   374.176   7.2% |--|
  rotate_psi:                              270.787   270.787   5.2% |-|
 Density:                                  363.638     0.006   0.0% |
  Atomic density matrices:                   1.213     1.213   0.0% |
  Mix:                                     150.446   150.446   2.9% ||
  Multipole moments:                         0.076     0.076   0.0% |
  Pseudo density:                          211.897   211.891   4.1% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              209.782     1.268   0.0% |
  Atomic:                                   36.407    21.763   0.4% |
   XC Correction:                           14.644    14.644   0.3% |
  Calculate atomic Hamiltonians:           116.938   116.938   2.2% ||
  Communicate:                               0.039     0.039   0.0% |
  Poisson:                                   0.868     0.868   0.0% |
  XC 3D grid:                               54.261    54.261   1.0% |
 Orthonormalize:                            13.369     0.002   0.0% |
  calc_s_matrix:                             1.876     1.876   0.0% |
  inverse-cholesky:                          0.347     0.347   0.0% |
  projections:                               7.804     7.804   0.1% |
  rotate_psi_s:                              3.339     3.339   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      28.131    28.131   0.5% |
-------------------------------------------------------------------
Total:                                              5225.815 100.0%

Memory usage: 1008.67 MiB
Date: Mon Mar 27 10:16:59 2023
