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

User:   lacmarco@node055.cluster
Date:   Mon Mar 27 08:23:15 2023
Arch:   x86_64
Pid:    66891
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: -8145073.452994

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: 183.95 MiB
  Calculator: 499.86 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: 430.73 MiB
      Arrays psit_nG: 196.88 MiB
      Eigensolver: 220.13 MiB
      Projections: 2.02 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: 459
Number of bands in calculation: 367
Number of valence electrons: 605
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     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 Au     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 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 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 Au     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 Pd     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 Pd     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 Au     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 Au     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 08:25:24  -150.729770
iter:   2 08:26:07  -141.906211  -1.26  -1.20
iter:   3 08:26:50  -148.737156  -1.47  -1.27
iter:   4 08:27:32  -139.254499  -1.30  -1.24
iter:   5 08:28:15  -130.144582  -0.58  -1.31
iter:   6 08:28:58  -122.970851  -1.60  -1.68
iter:   7 08:29:41  -117.970365  -1.87  -1.79
iter:   8 08:30:24  -117.543499  -2.19  -1.84
iter:   9 08:31:07  -117.299789  -2.26  -1.93
iter:  10 08:31:50  -116.187958  -2.44  -1.96
iter:  11 08:32:33  -116.027721  -3.07  -2.14
iter:  12 08:33:16  -115.896698c -2.90  -2.20
iter:  13 08:33:59  -115.831755c -3.14  -2.30
iter:  14 08:34:42  -115.789570c -3.24  -2.47
iter:  15 08:35:25  -115.806536c -3.72  -2.51
iter:  16 08:36:08  -115.757197c -3.81  -2.56
iter:  17 08:36:51  -115.727202c -3.84  -2.65
iter:  18 08:37:34  -115.720414c -3.99  -2.81
iter:  19 08:38:16  -115.718026c -4.49  -2.91
iter:  20 08:38:59  -115.717174c -4.76  -2.95
iter:  21 08:39:42  -115.718056c -4.81  -3.00
iter:  22 08:40:24  -115.727197c -4.58  -3.04
iter:  23 08:41:07  -115.717203c -5.21  -3.00
iter:  24 08:41:50  -115.717823c -5.17  -3.16
iter:  25 08:42:33  -115.715840c -4.78  -3.30
iter:  26 08:43:16  -115.715357c -5.94  -3.73
iter:  27 08:43:59  -115.714773c -5.67  -3.81
iter:  28 08:44:42  -115.714304c -5.82  -3.98
iter:  29 08:45:24  -115.714468c -6.55  -3.97
iter:  30 08:46:08  -115.714376c -7.00  -4.25c
iter:  31 08:46:51  -115.714398c -7.06  -4.40c
iter:  32 08:47:34  -115.714426c -7.32  -4.47c
iter:  33 08:48:17  -115.714443c -7.48c -4.61c

Converged after 33 iterations.

Dipole moment: (-3.947547, -0.017899, -0.030420) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -192.257228
Potential:      +18.008294
External:        +0.000000
XC:             +62.816586
Entropy (-ST):   -2.307421
Local:           -3.128384
--------------------------
Free energy:   -116.868153
Extrapolated:  -115.714443

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.50001    1.35283
  0   301     -0.48490    1.28498
  0   302     -0.46524    1.19236
  0   303     -0.45322    1.13388

  1   300     -0.47730    1.24971
  1   301     -0.45481    1.14169
  1   302     -0.44124    1.07469
  1   303     -0.38188    0.78157


Fermi level: -0.42628

No gap

Forces in eV/Ang:
  0 Pd    0.04373   -0.04910   -0.07710
  1 Pd    0.14504   -0.00653    0.11065
  2 Au    0.15544    0.16217   -0.12420
  3 Pd   -0.00212    0.16569    0.04765
  4 Pd    0.13403   -0.13053    0.26063
  5 Pd    0.13446   -0.00234    0.12098
  6 Pd    0.14371   -0.14654   -0.18333
  7 Pd   -0.15235   -0.00127   -0.07714
  8 Pd    0.09954   -0.10328   -0.20309
  9 Pd    0.00672   -0.00120   -0.13925
 10 Pd   -0.09140    0.04594    0.05938
 11 Au   -0.18990    0.00966   -0.47719
 12 Pd   -0.03630   -0.11428    0.04123
 13 Pd   -0.00337   -0.16215    0.05087
 14 Pd   -0.00026    0.13914    0.14651
 15 Pd   -0.14098    0.00136    0.15856
 16 Pd    0.00527    0.15194   -0.06698
 17 Pd    0.15622    0.00190   -0.10448
 18 Au    0.12148    0.13241    0.32579
 19 Pd   -0.00734    0.00411   -0.14559
 20 Pd   -0.04282    0.21562   -0.07573
 21 Pd   -0.13090    0.12941   -0.02009
 22 Pd   -0.11695    0.11590   -0.07410
 23 Au    0.00190    0.00888   -0.12995
 24 Pd   -0.13003    0.13421    0.29642
 25 Pd   -0.13266    0.13409    0.22104
 26 Pd   -0.14475    0.13756   -0.18798
 27 Pd    0.14459   -0.14506   -0.17282
 28 Au   -0.12714   -0.11680    0.31713
 29 Au   -0.00642    0.00387    0.34909
 30 Pd    0.09398   -0.23018    0.05146
 31 Pd    0.13983   -0.13380   -0.02790
 32 Au    0.04579   -0.16651    0.05260
 33 Pd    0.00334   -0.00234   -0.06713
 34 Pd   -0.00105   -0.13014    0.11045
 35 Pd    0.12579   -0.13043    0.25752
 36 Pd   -0.00143   -0.15281   -0.06815
 37 Pd   -0.14250    0.14479   -0.19696
 38 Pd   -0.09528    0.09008   -0.19717
 39 Pd    0.00608   -0.00337   -0.14597

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.992582   -0.004910    9.992290    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.008161    2.004794   10.011065    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.003753    2.021664   11.993027    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993444    0.016569   12.010212    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001612   -0.013053   14.036958    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007103    2.005213   14.022993    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.002581    1.990794   15.998009    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.978422   -0.000127   16.008628    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.998163   -0.010328   18.001481    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994328    2.005328   18.007864    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.979069    4.015489   10.005938    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.974666    6.017308    9.952281    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.984579    6.004914   12.009570    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993320    3.994680   12.010534    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988183    4.024809   14.025546    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979559    6.016478   14.026751    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988737    6.031536   16.009645    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009278    4.011085   16.005894    ( 0.0000,  0.0000,  0.0000)
  18 Au     3.000357    4.024135   18.054369    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992923    6.016753   18.007231    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.994822    0.021562    9.992427    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.969672    2.018388    9.997991    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.987409    2.017038   11.998037    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.982952    0.000888   11.992453    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.986100    0.013421   14.040537    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.969496    2.018856   14.032999    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.984628    2.019203   15.997544    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.997221   -0.014506   15.999060    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.986390   -0.011680   18.053503    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.982120    2.005835   18.056699    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.008502    3.987876   10.005146    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.996745    6.002963    9.997210    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.003683    5.999692   12.010708    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.983096    4.010661   11.998735    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998999    3.997880   14.021940    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.995341    6.003299   14.036646    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998960    6.001061   16.009527    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.968512    4.025374   15.996646    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.989576    4.019903   18.002073    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983370    6.016005   18.007192    ( 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 08:49:22  -117.609238  -1.79
iter:   2 08:50:05  -124.795148  -1.99  -2.08
iter:   3 08:50:47  -116.259580  -2.38  -1.75
iter:   4 08:51:30  -116.209896  -3.16  -2.36
iter:   5 08:52:13  -115.903037  -3.43  -2.36
iter:   6 08:52:56  -115.842929  -3.53  -2.69
iter:   7 08:53:39  -115.831897c -3.67  -2.90
iter:   8 08:54:22  -115.828633c -4.25  -3.05
iter:   9 08:55:06  -115.827761c -4.73  -3.16
iter:  10 08:55:49  -115.824518c -4.93  -3.21
iter:  11 08:56:32  -115.824206c -4.97  -3.35
iter:  12 08:57:15  -115.826466c -5.28  -3.42
iter:  13 08:57:59  -115.824196c -5.52  -3.42
iter:  14 08:58:43  -115.824313c -5.55  -3.63
iter:  15 08:59:26  -115.824236c -5.83  -3.86
iter:  16 09:00:10  -115.823984c -6.04  -4.02c
iter:  17 09:00:53  -115.824105c -6.29  -4.06c
iter:  18 09:01:37  -115.823897c -6.71  -4.15c
iter:  19 09:02:20  -115.823832c -6.79  -4.27c
iter:  20 09:03:04  -115.823976c -7.11  -4.35c
iter:  21 09:03:48  -115.823886c -7.16  -4.26c
iter:  22 09:04:32  -115.823907c -7.20  -4.46c
iter:  23 09:05:15  -115.823920c -7.40c -4.61c

Converged after 23 iterations.

Dipole moment: (-4.407978, 0.067002, -0.029463) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -195.573963
Potential:      +20.748185
External:        +0.000000
XC:             +63.325046
Entropy (-ST):   -2.311156
Local:           -3.167610
--------------------------
Free energy:   -116.979498
Extrapolated:  -115.823920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.50693    1.36545
  0   301     -0.49010    1.29042
  0   302     -0.46863    1.18935
  0   303     -0.45295    1.11278

  1   300     -0.47629    1.22600
  1   301     -0.45939    1.14442
  1   302     -0.43982    1.04755
  1   303     -0.39221    0.81181


Fermi level: -0.43030

No gap

Forces in eV/Ang:
  0 Pd    0.02391   -0.00482   -0.02107
  1 Pd    0.07078    0.00311   -0.01457
  2 Au   -0.06976   -0.03235    0.09038
  3 Pd    0.02425   -0.08163    0.01037
  4 Pd   -0.01379    0.03784   -0.12381
  5 Pd   -0.02560    0.01824   -0.01078
  6 Pd   -0.04485    0.09872    0.04391
  7 Pd    0.07927   -0.01756    0.05995
  8 Pd    0.03454   -0.03236   -0.10820
  9 Pd    0.00217    0.00503   -0.10374
 10 Pd   -0.02737    0.02939   -0.01348
 11 Au   -0.01321   -0.00865   -0.17200
 12 Pd    0.05666    0.00001    0.01996
 13 Pd    0.02418    0.09414    0.00430
 14 Pd    0.02128   -0.01884    0.06846
 15 Pd    0.02032   -0.01620   -0.03670
 16 Pd    0.03218   -0.09338    0.08967
 17 Pd   -0.07489    0.01801    0.00315
 18 Au    0.02855    0.02626    0.05407
 19 Pd   -0.00297   -0.00228   -0.10528
 20 Pd   -0.04863    0.04156   -0.00319
 21 Pd   -0.03917    0.05562   -0.01461
 22 Pd    0.03093   -0.00775    0.06595
 23 Au    0.00796    0.04377    0.08768
 24 Pd    0.00907   -0.03379    0.03728
 25 Pd    0.03765   -0.01114   -0.02590
 26 Pd    0.04654   -0.07184    0.15196
 27 Pd   -0.08364    0.05814    0.06732
 28 Au   -0.02933   -0.02234    0.05379
 29 Au   -0.00170    0.00679    0.03468
 30 Pd    0.00330   -0.05866   -0.00123
 31 Pd    0.04389   -0.06271   -0.02076
 32 Au   -0.10149    0.02267   -0.00417
 33 Pd    0.01386   -0.03902    0.06525
 34 Pd   -0.02428    0.01457   -0.07082
 35 Pd   -0.02060    0.02016   -0.03803
 36 Pd   -0.03261    0.06254   -0.01576
 37 Pd    0.08392   -0.06034    0.12120
 38 Pd   -0.03290    0.02495   -0.10822
 39 Pd    0.00308   -0.00580   -0.10613

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995551   -0.006099    9.989109    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.017176    2.005002   10.011267    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999237    2.020889   12.000008    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995775    0.011047   12.011920    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002233   -0.011280   14.028719    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006580    2.006954   14.023714    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.000318    1.998259   15.999600    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.983909   -0.001855   16.013336    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.002983   -0.014991   17.987972    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994638    2.005800   17.995725    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.975065    4.019024   10.005495    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.970600    6.016607    9.928548    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989564    6.003241   12.012116    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995625    4.001471   12.011697    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990251    4.025012   14.034357    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979473    6.014920   14.025499    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991947    6.024669   16.017394    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004274    4.012866   16.004671    ( 0.0000,  0.0000,  0.0000)
  18 Au     3.004915    4.028631   18.064403    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992526    6.016591   17.994848    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.989460    0.028766    9.991007    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.963941    2.025698    9.996274    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.988707    2.017980   12.003373    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.983754    0.005280   11.999086    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985079    0.012097   14.048507    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.971219    2.019735   14.033714    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.987040    2.014223   16.009587    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.991195   -0.010969   16.003084    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.981672   -0.015565   18.063383    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.981860    2.006552   18.065187    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.010199    3.978794   10.005779    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.003065    5.994898    9.994780    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.994472    5.999461   12.011072    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.984494    4.006828   12.004105    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.996620    3.997394   14.016662    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.995178    6.003351   14.036714    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.995765    6.004913   16.006995    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.974596    4.021619   16.005562    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.984978    4.023651   17.988649    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983758    6.015392   17.994722    ( 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 09:06:21  -117.119487  -2.63
iter:   2 09:07:05  -133.576766  -1.77  -2.15
iter:   3 09:07:48  -116.972474  -2.35  -1.61
iter:   4 09:08:32  -115.904537  -2.91  -2.26
iter:   5 09:09:16  -115.857365  -3.67  -2.90
iter:   6 09:09:59  -115.855024c -4.46  -3.19
iter:   7 09:10:43  -115.851650c -4.74  -3.24
iter:   8 09:11:30  -115.849331c -4.70  -3.33
iter:   9 09:12:16  -115.848039c -5.34  -3.48
iter:  10 09:13:02  -115.847512c -5.65  -3.64
iter:  11 09:13:50  -115.847418c -5.70  -3.83
iter:  12 09:14:36  -115.847562c -6.19  -3.92
iter:  13 09:15:23  -115.847272c -6.36  -4.05c
iter:  14 09:16:09  -115.847430c -6.16  -3.91
iter:  15 09:16:56  -115.847259c -6.81  -4.35c
iter:  16 09:17:43  -115.847330c -6.88  -4.31c
iter:  17 09:18:30  -115.847321c -7.31  -4.51c
iter:  18 09:19:18  -115.847297c -7.31  -4.58c
iter:  19 09:20:04  -115.847327c -7.65c -4.72c

Converged after 19 iterations.

Dipole moment: (-4.602859, 0.130477, -0.031045) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -196.226488
Potential:      +21.264948
External:        +0.000000
XC:             +63.414345
Entropy (-ST):   -2.309553
Local:           -3.145355
--------------------------
Free energy:   -117.002103
Extrapolated:  -115.847327

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.50946    1.36690
  0   301     -0.49334    1.29518
  0   302     -0.47019    1.18628
  0   303     -0.45374    1.10586

  1   300     -0.47774    1.22247
  1   301     -0.46201    1.14654
  1   302     -0.44024    1.03874
  1   303     -0.39732    0.82592


Fermi level: -0.43249

No gap

Forces in eV/Ang:
  0 Pd    0.00052    0.01859    0.01675
  1 Pd    0.00394    0.01384    0.02290
  2 Au    0.01304   -0.00123   -0.00396
  3 Pd    0.00913   -0.03848   -0.01801
  4 Pd   -0.00214    0.00585    0.00401
  5 Pd   -0.00666   -0.00158    0.00925
  6 Pd   -0.03887    0.02743    0.03742
  7 Pd    0.01568    0.00475   -0.01978
  8 Pd    0.00874   -0.00046   -0.06643
  9 Pd   -0.01187    0.00999   -0.04670
 10 Pd    0.00188   -0.01322    0.00834
 11 Au    0.01737   -0.01623   -0.10412
 12 Pd    0.02422    0.00565   -0.00807
 13 Pd   -0.02605    0.03405   -0.03741
 14 Pd    0.00375   -0.00575    0.01460
 15 Pd    0.00078    0.00540    0.00643
 16 Pd   -0.00239   -0.01823   -0.01718
 17 Pd   -0.02198   -0.00537   -0.01882
 18 Au    0.01262   -0.00984    0.06758
 19 Pd    0.01206   -0.00741   -0.03021
 20 Pd   -0.00671   -0.00203    0.02668
 21 Pd   -0.00177    0.01082    0.00132
 22 Pd    0.01007   -0.03006    0.06568
 23 Au   -0.03504   -0.03151   -0.00599
 24 Pd    0.01097   -0.01344   -0.00819
 25 Pd    0.00236   -0.00323    0.02221
 26 Pd    0.04288   -0.02245    0.05733
 27 Pd   -0.02067    0.04267    0.03628
 28 Au    0.00128   -0.01593    0.06229
 29 Au    0.01205   -0.00278    0.03629
 30 Pd   -0.00834    0.00058    0.00290
 31 Pd   -0.00250   -0.01519    0.04068
 32 Au   -0.00672    0.04846   -0.07493
 33 Pd    0.00130    0.01989    0.05252
 34 Pd    0.01044    0.00064    0.02332
 35 Pd   -0.01320    0.00832   -0.01316
 36 Pd    0.00230    0.01733   -0.03324
 37 Pd    0.02412   -0.04198    0.05049
 38 Pd   -0.02117    0.02174   -0.06148
 39 Pd   -0.01196    0.00335   -0.05373

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.997112   -0.004162    9.989787    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.022350    2.007084   10.015476    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.000402    2.021492   12.001383    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998042    0.004271   12.010266    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003071   -0.010586   14.027768    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006295    2.007404   14.026186    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.994643    2.004313   16.004526    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.987396   -0.001856   16.011781    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.006879   -0.017625   17.971376    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993055    2.007456   17.983023    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.973122    4.018798   10.006951    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.970252    6.013995    9.900438    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.994894    6.002633   12.012224    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992681    4.008126   12.006983    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991632    4.025184   14.041035    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978602    6.015102   14.027017    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992917    6.020250   16.017511    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.000076    4.012801   16.000697    ( 0.0000,  0.0000,  0.0000)
  18 Au     3.009426    4.029874   18.080604    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994099    6.015459   17.984440    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.986031    0.032810    9.993866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.960499    2.031100    9.995645    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.989925    2.014702   12.014710    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.978915    0.002448   11.999984    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985411    0.010488   14.052495    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.971363    2.020515   14.038772    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.993362    2.009841   16.021611    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.986704   -0.004230   16.008888    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.979113   -0.020263   18.078683    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.983492    2.006456   18.076306    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.010282    3.973685   10.006809    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.006174    5.988518    9.999624    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.990096    6.005400   12.000509    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.985268    4.008212   12.013559    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.997200    3.996415   14.018735    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.994012    6.003720   14.036537    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.994814    6.007984   16.000611    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.979634    4.014892   16.015262    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.979365    4.028972   17.972858    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982189    6.015617   17.980803    ( 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 09:21:16  -116.252627  -2.73
iter:   2 09:22:02  -122.983659  -2.27  -2.40
iter:   3 09:22:49  -116.069341  -2.76  -1.81
iter:   4 09:23:36  -115.867637  -3.47  -2.60
iter:   5 09:24:23  -115.864117c -4.21  -3.20
iter:   6 09:25:09  -115.861551c -4.88  -3.29
iter:   7 09:25:56  -115.859515c -4.97  -3.41
iter:   8 09:26:41  -115.860462c -5.28  -3.61
iter:   9 09:27:27  -115.858988c -5.69  -3.63
iter:  10 09:28:13  -115.859286c -5.86  -3.80
iter:  11 09:29:00  -115.859286c -5.96  -3.94
iter:  12 09:29:47  -115.859385c -6.17  -3.97
iter:  13 09:30:34  -115.859408c -6.42  -4.03c
iter:  14 09:31:21  -115.859286c -6.81  -4.26c
iter:  15 09:32:08  -115.859449c -6.56  -4.26c
iter:  16 09:32:56  -115.859213c -6.98  -4.25c
iter:  17 09:33:43  -115.859213c -7.49c -4.56c

Converged after 17 iterations.

Dipole moment: (-4.741336, 0.360785, -0.031387) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -196.175246
Potential:      +21.185587
External:        +0.000000
XC:             +63.426397
Entropy (-ST):   -2.308622
Local:           -3.141640
--------------------------
Free energy:   -117.013524
Extrapolated:  -115.859213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.51188    1.36986
  0   301     -0.49518    1.29569
  0   302     -0.47126    1.18311
  0   303     -0.45408    1.09893

  1   300     -0.47881    1.21933
  1   301     -0.46361    1.14588
  1   302     -0.44111    1.03441
  1   303     -0.40234    0.84192


Fermi level: -0.43423

No gap

Forces in eV/Ang:
  0 Pd   -0.00751    0.01345    0.02946
  1 Pd   -0.01361    0.00761    0.02415
  2 Au    0.00098   -0.01655   -0.00279
  3 Pd   -0.02163   -0.00099   -0.01773
  4 Pd   -0.02043    0.01018    0.02251
  5 Pd   -0.00107   -0.00569    0.00641
  6 Pd   -0.00953   -0.00531    0.01187
  7 Pd    0.00814    0.01847   -0.02625
  8 Pd   -0.00053    0.00514   -0.01352
  9 Pd   -0.00474   -0.00101   -0.00155
 10 Pd    0.00529   -0.02042    0.00763
 11 Au    0.01169   -0.00788   -0.03846
 12 Pd    0.00814    0.01830   -0.02170
 13 Pd    0.00579    0.00826   -0.01038
 14 Pd   -0.00929   -0.00930   -0.03316
 15 Pd    0.01655    0.00070   -0.01248
 16 Pd   -0.02502   -0.00056   -0.03449
 17 Pd   -0.00292   -0.01585   -0.01115
 18 Au    0.00061   -0.00265    0.03320
 19 Pd    0.00693   -0.00313    0.00267
 20 Pd    0.00660   -0.00173    0.00030
 21 Pd    0.01263   -0.01225    0.03296
 22 Pd   -0.00566    0.00240    0.02464
 23 Au    0.02477   -0.00017   -0.01429
 24 Pd    0.00824   -0.00052   -0.02590
 25 Pd    0.01076   -0.01687   -0.00214
 26 Pd    0.00859   -0.01106   -0.00646
 27 Pd    0.00128    0.00459    0.00216
 28 Au    0.00327   -0.00399    0.02438
 29 Au    0.00611   -0.00460    0.03744
 30 Pd   -0.00367    0.01491    0.01370
 31 Pd   -0.00698    0.00209    0.02539
 32 Au   -0.00819   -0.02246   -0.02461
 33 Pd   -0.00950    0.01332    0.02091
 34 Pd    0.00255    0.01773    0.01555
 35 Pd   -0.00564    0.00496    0.00734
 36 Pd    0.01997    0.00929   -0.01692
 37 Pd    0.00434    0.00010    0.00160
 38 Pd   -0.00570    0.01048   -0.00783
 39 Pd   -0.00554    0.00111   -0.01091

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    10.999    10.999   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     62.274    62.274   1.5% ||
Hamiltonian:                                 8.757     0.055   0.0% |
 Atomic:                                     1.563     0.933   0.0% |
  XC Correction:                             0.631     0.631   0.0% |
 Calculate atomic Hamiltonians:              4.919     4.919   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.033     0.033   0.0% |
 XC 3D grid:                                 2.186     2.186   0.1% |
LCAO initialization:                        75.308     0.662   0.0% |
 LCAO eigensolver:                           7.086     0.002   0.0% |
  Calculate projections:                     0.032     0.032   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.310     0.310   0.0% |
  Potential matrix:                          6.655     6.655   0.2% |
  Sum over cells:                            0.048     0.048   0.0% |
 LCAO to grid:                              65.385    65.385   1.5% ||
 Set positions (LCAO WFS):                   2.175     0.459   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.212     1.212   0.0% |
  ST tci:                                    0.383     0.383   0.0% |
  mktci:                                     0.119     0.119   0.0% |
PWDescriptor:                                0.664     0.664   0.0% |
Redistribute:                                0.019     0.019   0.0% |
SCF-cycle:                                4060.536    60.733   1.4% ||
 Davidson:                                3495.631   685.896  16.2% |-----|
  Apply H:                                 329.952   320.816   7.6% |--|
   HMM T:                                    9.136     9.136   0.2% |
  Subspace diag:                           596.339     0.032   0.0% |
   calc_h_matrix:                          430.216    93.057   2.2% ||
    Apply H:                               337.159   327.368   7.7% |--|
     HMM T:                                  9.792     9.792   0.2% |
   diagonalize:                             12.275    12.275   0.3% |
   rotate_psi:                             153.816   153.816   3.6% ||
  calc. matrices:                         1233.119   572.659  13.5% |----|
   Apply H:                                660.460   641.833  15.1% |-----|
    HMM T:                                  18.627    18.627   0.4% |
  diagonalize:                             362.183   362.183   8.5% |--|
  rotate_psi:                              288.142   288.142   6.8% |--|
 Density:                                  311.017     0.005   0.0% |
  Atomic density matrices:                   1.176     1.176   0.0% |
  Mix:                                     129.128   129.128   3.0% ||
  Multipole moments:                         0.086     0.086   0.0% |
  Pseudo density:                          180.622   180.616   4.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              180.461     1.210   0.0% |
  Atomic:                                   26.176    12.935   0.3% |
   XC Correction:                           13.241    13.241   0.3% |
  Calculate atomic Hamiltonians:           103.178   103.178   2.4% ||
  Communicate:                               0.104     0.104   0.0% |
  Poisson:                                   0.736     0.736   0.0% |
  XC 3D grid:                               49.057    49.057   1.2% |
 Orthonormalize:                            12.694     0.002   0.0% |
  calc_s_matrix:                             1.966     1.966   0.0% |
  inverse-cholesky:                          0.215     0.215   0.0% |
  projections:                               6.990     6.990   0.2% |
  rotate_psi_s:                              3.521     3.521   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      26.467    26.467   0.6% |
-------------------------------------------------------------------
Total:                                              4245.027 100.0%

Memory usage: 1015.06 MiB
Date: Mon Mar 27 09:34:00 2023
