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

User:   lacmarco@node503.cluster
Date:   Mon Mar 27 11:14:49 2023
Arch:   x86_64
Pid:    33285
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: -8661686.411014

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: 181.57 MiB
  Calculator: 508.25 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: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 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: 41
Number of atomic orbitals: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Pd        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    AuAu      AuPd      |  
 |    |Pd Au     Pd Au    |  
 | Pd |    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 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 Pd     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 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Au     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     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Au     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 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 11:17:31  -150.255359
iter:   2 11:18:27  -145.094005  -1.31  -1.21
iter:   3 11:19:22  -161.018212  -1.44  -1.25
iter:   4 11:20:17  -136.954872  -1.64  -1.19
iter:   5 11:21:13  -125.859219  -0.59  -1.31
iter:   6 11:22:08  -120.527127  -1.73  -1.69
iter:   7 11:23:04  -118.852701  -2.18  -1.81
iter:   8 11:24:02  -118.190472  -2.21  -1.85
iter:   9 11:24:59  -118.788844  -2.53  -1.93
iter:  10 11:25:56  -117.571958  -2.55  -1.92
iter:  11 11:26:52  -117.090430  -2.47  -2.03
iter:  12 11:27:49  -116.855522  -2.85  -2.16
iter:  13 11:28:46  -116.825383c -3.13  -2.28
iter:  14 11:29:43  -116.701187c -3.28  -2.29
iter:  15 11:30:40  -116.869826c -2.97  -2.42
iter:  16 11:31:37  -116.611959c -3.73  -2.36
iter:  17 11:32:34  -116.604127c -3.87  -2.65
iter:  18 11:33:31  -116.587742c -3.92  -2.75
iter:  19 11:34:28  -116.579799c -4.25  -2.87
iter:  20 11:35:26  -116.585119c -4.55  -3.06
iter:  21 11:36:23  -116.576875c -4.75  -3.07
iter:  22 11:37:21  -116.579236c -5.11  -3.42
iter:  23 11:38:18  -116.576153c -5.56  -3.40
iter:  24 11:39:16  -116.575786c -5.61  -3.66
iter:  25 11:40:13  -116.575670c -6.38  -3.77
iter:  26 11:41:11  -116.575384c -6.02  -3.83
iter:  27 11:42:08  -116.575971c -6.35  -3.81
iter:  28 11:43:05  -116.575815c -6.76  -3.99
iter:  29 11:44:02  -116.576164c -7.02  -4.01c
iter:  30 11:44:58  -116.576114c -6.63  -4.07c
iter:  31 11:45:55  -116.576182c -6.91  -4.14c
iter:  32 11:46:52  -116.576131c -7.11  -4.17c
iter:  33 11:47:48  -116.575826c -7.09  -4.32c
iter:  34 11:48:46  -116.575966c -7.96c -4.50c

Converged after 34 iterations.

Dipole moment: (-3.188078, -0.231759, 0.201296) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -175.127868
Potential:       +5.226659
External:        +0.000000
XC:             +57.555268
Entropy (-ST):   -2.219527
Local:           -3.120261
--------------------------
Free energy:   -117.685729
Extrapolated:  -116.575966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.24475    1.38085
  0   307     -0.21787    1.26048
  0   308     -0.19902    1.17069
  0   309     -0.14171    0.88634

  1   306     -0.23193    1.32474
  1   307     -0.20512    1.20014
  1   308     -0.16734    1.01400
  1   309     -0.15400    0.94735


Fermi level: -0.16454

No gap

Forces in eV/Ang:
  0 Pd    0.00297   -0.11642    0.04595
  1 Pd   -0.00105   -0.10866   -0.20182
  2 Au   -0.17136   -0.35855   -0.68097
  3 Pd    0.10787   -0.33898   -0.33479
  4 Au   -0.17876   -0.35856    0.19070
  5 Au    0.37252   -0.15185    0.53800
  6 Pd   -0.14122   -0.03601    0.48223
  7 Pd    0.11805   -0.11100    0.43937
  8 Pd    0.01600    0.00053   -0.17446
  9 Pd   -0.11769   -0.09207    0.10534
 10 Pd    0.00608    0.10568   -0.20612
 11 Pd    0.00652    0.11188    0.08601
 12 Pd   -0.00352    0.23954   -0.33106
 13 Au    0.16359    0.51848   -0.52142
 14 Au   -0.17901    0.35075    0.53982
 15 Pd    0.27726    0.10281    0.11290
 16 Pd   -0.04466    0.03618    0.29708
 17 Pd   -0.04929    0.11304    0.16083
 18 Pd    0.03335   -0.00072    0.10558
 19 Pd   -0.11790    0.10145    0.09518
 20 Pd   -0.05828    0.00108   -1.04798
 21 Pd   -0.00059   -0.11788    0.08950
 22 Pd   -0.00561   -0.10523   -0.16699
 23 Au    0.16933   -0.34259   -0.31252
 24 Pd   -0.10261   -0.21795   -0.22628
 25 Pd    0.12264   -0.26153    0.11619
 26 Pd   -0.28517   -0.12768    0.42089
 27 Pd    0.14250   -0.18532    0.10197
 28 Pd   -0.09912    0.00368    0.17254
 29 Pd   -0.01978   -0.00783   -0.22599
 30 Pd    0.10818   -0.09782   -0.19441
 31 Pd    0.00415    0.10875   -0.15424
 32 Pd   -0.00736    0.11460    0.10459
 33 Pd   -0.00028    0.23088   -0.08172
 34 Au   -0.16018    0.33020   -0.31468
 35 Pd    0.10314    0.25379    0.37924
 36 Pd   -0.26083    0.13873    0.13142
 37 Pd    0.02659    0.17187   -0.07749
 38 Pd    0.02009   -0.00573    0.22294
 39 Au    0.09995    0.00288    0.55453
 40 Pd    0.11764    0.10582   -0.20564

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988506   -0.011642   10.004595    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993552    1.994581    9.979818    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.971073    1.969592   11.937350    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004443   -0.033898   11.971969    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.970333   -0.035856   14.029965    ( 0.0000,  0.0000,  0.0000)
   5 Au     5.030909    1.990262   14.064695    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974087    2.001846   16.064565    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005461   -0.011100   16.060279    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989809    0.000053   18.004344    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981888    1.996240   18.032324    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988817    4.021463    9.979388    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994309    6.027530   10.008601    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987857    6.040296   11.972342    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.010015    4.062742   11.953305    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.970308    4.045969   14.064877    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.021383    6.026623   14.022185    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983743    6.019961   16.046050    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.988727    4.022199   16.032425    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.991544    4.010823   18.032348    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981867    6.026487   18.031307    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.987829    4.011003   19.922439    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999045   -0.011788   10.008950    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982201    1.994925    9.983301    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.016036    1.971188   11.974196    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.972501   -0.021795   11.982819    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011368   -0.026153   14.022514    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.954245    1.992679   14.052984    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013354    1.986915   16.026539    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.972850    0.000368   16.033596    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997126   -0.000783   17.999190    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.993579    1.995665   18.002349    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999519    4.021770    9.984576    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982026    6.027802   10.010459    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999076    6.039430   11.997276    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.966744    4.043915   11.973979    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.009418    4.036274   14.048819    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.956678    6.030216   14.024037    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001763    6.033529   16.008593    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984771    4.010322   16.038637    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.009099    4.011183   18.077242    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.994526    6.026924   18.001225    ( 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 11:50:11  -136.350808  -1.07
iter:   2 11:51:09  -238.771728  -0.60  -1.58
iter:   3 11:52:07  -128.283404  -1.33  -1.14
iter:   4 11:53:05  -119.637855  -1.80  -1.80
iter:   5 11:54:04  -117.984968  -2.36  -2.02
iter:   6 11:55:03  -117.809263  -2.87  -2.20
iter:   7 11:56:01  -117.040339  -2.63  -2.19
iter:   8 11:57:00  -116.996330  -3.58  -2.56
iter:   9 11:57:58  -116.943987c -3.55  -2.59
iter:  10 11:58:57  -116.924043c -3.71  -2.73
iter:  11 11:59:55  -116.922887c -4.39  -2.89
iter:  12 12:00:55  -116.971125c -4.26  -2.94
iter:  13 12:01:54  -116.916461c -4.44  -2.69
iter:  14 12:02:52  -116.913225c -4.41  -3.09
iter:  15 12:03:51  -116.914435c -4.80  -3.25
iter:  16 12:04:49  -116.913129c -5.26  -3.34
iter:  17 12:05:48  -116.912844c -4.93  -3.38
iter:  18 12:06:48  -116.912153c -5.30  -3.61
iter:  19 12:07:48  -116.915060c -5.43  -3.74
iter:  20 12:08:47  -116.912160c -6.02  -3.55
iter:  21 12:09:45  -116.912279c -6.13  -3.98
iter:  22 12:10:43  -116.911888c -6.27  -4.06c
iter:  23 12:11:41  -116.911884c -6.78  -4.23c
iter:  24 12:12:40  -116.911791c -6.92  -4.29c
iter:  25 12:13:39  -116.911819c -6.84  -4.32c
iter:  26 12:14:38  -116.912618c -6.70  -4.42c
iter:  27 12:15:37  -116.911979c -7.27  -4.12c
iter:  28 12:16:35  -116.912019c -7.75c -4.64c

Converged after 28 iterations.

Dipole moment: (-3.280297, 6.747810, 0.192775) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -181.290415
Potential:      +10.522280
External:        +0.000000
XC:             +58.109868
Entropy (-ST):   -2.245039
Local:           -3.131233
--------------------------
Free energy:   -118.034538
Extrapolated:  -116.912019

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.24012    1.34045
  0   307     -0.21974    1.24744
  0   308     -0.19964    1.15103
  0   309     -0.15204    0.91437

  1   306     -0.23063    1.29783
  1   307     -0.21374    1.21905
  1   308     -0.17631    1.03554
  1   309     -0.15755    0.94181


Fermi level: -0.16920

No gap

Forces in eV/Ang:
  0 Pd   -0.00374   -0.15142   -0.21748
  1 Pd    0.04742   -0.03901   -0.13969
  2 Au    0.10468    0.13946    0.26389
  3 Pd   -0.02996    0.04777    0.06649
  4 Au    0.06746    0.09140    0.01547
  5 Au   -0.13402    0.04260   -0.16103
  6 Pd    0.02159   -0.03944    0.05527
  7 Pd   -0.02889   -0.05674    0.17536
  8 Pd   -0.00892   -0.02448    0.02501
  9 Pd   -0.00850   -0.12378    0.00726
 10 Pd   -0.01996    0.06687   -0.17303
 11 Pd    0.02387    0.13562   -0.23122
 12 Pd   -0.02799   -0.01657    0.01306
 13 Au   -0.07871   -0.20607    0.17205
 14 Au    0.03846   -0.12439   -0.21781
 15 Pd    0.02661    0.01959    0.04881
 16 Pd    0.00439    0.06055    0.18429
 17 Pd    0.08337    0.04715    0.21654
 18 Pd   -0.10901    0.02191    0.04500
 19 Pd   -0.01402    0.12202    0.04186
 20 Pd   -0.12646    0.00606   -0.50383
 21 Pd    0.00642   -0.11139   -0.16496
 22 Pd   -0.05874   -0.03292   -0.24670
 23 Au   -0.07713    0.07627    0.07008
 24 Pd    0.01077   -0.06614    0.00030
 25 Pd    0.00996   -0.03050   -0.00227
 26 Pd    0.03337    0.03355   -0.03082
 27 Pd    0.03558    0.04905    0.24129
 28 Pd    0.00021   -0.03633    0.09023
 29 Pd    0.01402   -0.02970    0.00275
 30 Pd    0.01468   -0.05299    0.01044
 31 Pd    0.03092    0.04329   -0.19968
 32 Pd   -0.02551    0.09588   -0.13061
 33 Pd    0.04245    0.06351   -0.00488
 34 Au    0.05971   -0.05874    0.09547
 35 Pd    0.00228   -0.01667    0.01527
 36 Pd   -0.07192   -0.00059    0.03858
 37 Pd   -0.00533   -0.05282    0.19097
 38 Pd   -0.10128    0.02822    0.25929
 39 Au    0.23627    0.02027    0.12937
 40 Pd    0.02478    0.05925   -0.04692

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988189   -0.029771    9.983316    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.998391    1.988155    9.960987    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.977985    1.975894   11.949216    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003778   -0.036564   11.971316    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.973262   -0.034485   14.035807    ( 0.0000,  0.0000,  0.0000)
   5 Au     5.025477    1.991242   14.060186    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973150    1.996998   16.080995    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005133   -0.019396   16.088069    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989251   -0.002446   18.003015    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.978390    1.981490   18.035419    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986906    4.030679    9.957041    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.996902    6.043936    9.986807    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.984908    6.043943   11.966293    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.005594    4.053179   11.959314    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.970258    4.041039   14.054586    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.030300    6.030927   14.029710    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983197    6.026978   16.071581    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996177    4.029558   16.058223    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.981108    4.013055   18.039320    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.977798    6.041266   18.037725    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.973558    4.011648   19.847377    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999690   -0.025843    9.994029    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.976051    1.989199    9.954272    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.011905    1.971364   11.974409    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971315   -0.033443   11.977800    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.015127   -0.035119   14.024874    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.951303    1.993271   14.059216    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.020183    1.987809   16.053562    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970660   -0.003275   16.046701    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.998122   -0.004003   17.994428    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.997499    1.988048   17.999081    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002784    4.028637    9.960654    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.979245    6.040194    9.999398    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.003424    6.051097   11.994951    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.969292    4.045260   11.976748    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.011953    4.040229   14.058849    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.943481    6.033251   14.030927    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001810    6.031947   16.026449    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.974832    4.013088   16.070205    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.035561    4.013326   18.102886    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.999692    6.035362   17.991823    ( 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 12:18:01  -131.407597  -1.67
iter:   2 12:19:00  -223.323135  -0.73  -1.64
iter:   3 12:20:05  -125.852298  -1.42  -1.19
iter:   4 12:21:04  -118.061017  -1.98  -1.89
iter:   5 12:22:04  -117.266391  -2.69  -2.33
iter:   6 12:23:03  -117.275257  -3.32  -2.52
iter:   7 12:24:05  -117.051175c -3.33  -2.49
iter:   8 12:25:05  -117.038101c -4.16  -2.80
iter:   9 12:26:04  -117.021838c -3.97  -2.85
iter:  10 12:27:03  -117.014882c -4.11  -3.00
iter:  11 12:28:03  -117.008987c -4.69  -3.13
iter:  12 12:29:03  -117.004942c -4.99  -3.27
iter:  13 12:30:02  -117.013581c -5.36  -3.42
iter:  14 12:31:02  -117.004746c -4.90  -3.25
iter:  15 12:32:01  -117.003522c -5.53  -3.33
iter:  16 12:33:00  -117.003218c -5.62  -3.53
iter:  17 12:33:59  -117.003650c -5.67  -3.68
iter:  18 12:34:58  -117.004221c -5.92  -3.93
iter:  19 12:35:58  -117.003446c -6.64  -4.03c
iter:  20 12:36:57  -117.004035c -6.59  -4.08c
iter:  21 12:37:56  -117.003560c -6.41  -4.14c
iter:  22 12:38:56  -117.003619c -6.82  -4.31c
iter:  23 12:39:56  -117.003548c -7.05  -4.44c
iter:  24 12:40:53  -117.003596c -7.15  -4.58c
iter:  25 12:41:54  -117.003866c -7.34  -4.73c
iter:  26 12:42:53  -117.003529c -7.42c -4.47c

Converged after 26 iterations.

Dipole moment: (-3.100387, 10.029046, 0.180862) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -186.164994
Potential:      +14.574773
External:        +0.000000
XC:             +58.831220
Entropy (-ST):   -2.246999
Local:           -3.121028
--------------------------
Free energy:   -118.127029
Extrapolated:  -117.003529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.24505    1.33343
  0   307     -0.22446    1.23903
  0   308     -0.19943    1.11803
  0   309     -0.16100    0.92660

  1   306     -0.23168    1.27279
  1   307     -0.21884    1.21235
  1   308     -0.18468    1.04481
  1   309     -0.16295    0.93630


Fermi level: -0.17571

No gap

Forces in eV/Ang:
  0 Pd   -0.00774    0.00032   -0.10256
  1 Pd    0.00749   -0.02514   -0.06074
  2 Au   -0.02332    0.01271   -0.02061
  3 Pd   -0.04419    0.05884    0.02614
  4 Au    0.03022    0.02995    0.03414
  5 Au   -0.00935    0.00433    0.05425
  6 Pd    0.05083    0.03912   -0.07455
  7 Pd   -0.00445    0.04255   -0.05200
  8 Pd   -0.03704    0.00540    0.13717
  9 Pd    0.02464   -0.10523   -0.02656
 10 Pd   -0.00799    0.02176   -0.06847
 11 Pd    0.02717    0.00556   -0.10573
 12 Pd    0.02407   -0.04580    0.03141
 13 Au    0.01392   -0.02617   -0.02433
 14 Au    0.00548    0.00689    0.04737
 15 Pd   -0.05161   -0.02505    0.04944
 16 Pd    0.00865   -0.06069   -0.06919
 17 Pd    0.02412   -0.02243    0.10659
 18 Pd   -0.17719    0.00158   -0.04144
 19 Pd    0.03465    0.09846    0.04128
 20 Pd   -0.11215    0.00200   -0.12837
 21 Pd    0.00126   -0.02116   -0.12257
 22 Pd    0.00152   -0.02277   -0.06302
 23 Au    0.00594    0.05981   -0.01956
 24 Pd    0.06445    0.09709   -0.00888
 25 Pd   -0.04530    0.09724    0.05635
 26 Pd    0.01711    0.01621   -0.00572
 27 Pd   -0.08200    0.04812    0.04914
 28 Pd    0.01791   -0.00268   -0.03945
 29 Pd    0.03725   -0.02655    0.11648
 30 Pd    0.02420   -0.06525    0.11655
 31 Pd    0.00453    0.03830   -0.05662
 32 Pd   -0.02296    0.00677   -0.11924
 33 Pd   -0.04294   -0.09082   -0.04607
 34 Au   -0.00301   -0.07965   -0.03547
 35 Pd   -0.02281   -0.06012    0.01057
 36 Pd    0.07090   -0.04807    0.07161
 37 Pd   -0.02511   -0.06386    0.13420
 38 Pd    0.03776    0.01411    0.02434
 39 Au    0.19564    0.01905    0.05880
 40 Pd   -0.00155    0.06405    0.09461

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987125   -0.036757    9.963338    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001006    1.982085    9.945555    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.976383    1.977428   11.946478    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998675   -0.032229   11.972272    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.976953   -0.032498   14.043319    ( 0.0000,  0.0000,  0.0000)
   5 Au     5.024755    1.991173   14.068807    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978320    2.000000   16.080367    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005201   -0.017631   16.093947    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.984507   -0.002632   18.018681    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979531    1.962578   18.033820    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985277    4.037275    9.939391    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001255    6.051033    9.966504    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.986883    6.040962   11.966060    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.006832    4.049824   11.955075    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.969805    4.042393   14.060346    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.028657    6.029922   14.039239    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983813    6.022023   16.073624    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.001484    4.030006   16.081573    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.955447    4.014023   18.037200    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.979996    6.059397   18.045733    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.954155    4.012130   19.798618    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000068   -0.034120    9.974020    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974071    1.983692    9.935231    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.012278    1.976785   11.970067    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978352   -0.026665   11.973523    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011514   -0.027664   14.033498    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.950641    1.994710   14.063303    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013153    1.992999   16.069755    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971525   -0.004853   16.047382    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.003022   -0.008505   18.005981    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.002577    1.976596   18.011360    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.004512    4.036512    9.944270    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.975350    6.046066    9.981242    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999541    6.045194   11.987846    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.968795    4.037798   11.971282    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.010617    4.035646   14.066038    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.946163    6.029140   14.043135    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998841    6.024459   16.049013    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.976248    4.015783   16.085622    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.069941    4.016480   18.122653    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.002030    6.046997   17.999146    ( 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 12:44:23  -123.816045  -1.94
iter:   2 12:45:23  -179.804987  -1.11  -1.82
iter:   3 12:46:22  -122.611366  -1.76  -1.33
iter:   4 12:47:23  -117.473053  -2.22  -1.99
iter:   5 12:48:24  -117.169334  -3.07  -2.45
iter:   6 12:49:25  -117.077858  -3.45  -2.63
iter:   7 12:50:26  -117.095200c -3.84  -2.89
iter:   8 12:51:24  -117.060896c -4.46  -2.82
iter:   9 12:52:22  -117.057029c -4.38  -3.06
iter:  10 12:53:21  -117.053669c -4.82  -3.18
iter:  11 12:54:19  -117.050716c -5.05  -3.28
iter:  12 12:55:18  -117.049504c -5.31  -3.41
iter:  13 12:56:19  -117.047186c -5.19  -3.58
iter:  14 12:57:19  -117.050318c -5.71  -3.49
iter:  15 12:58:18  -117.047397c -5.89  -3.67
iter:  16 12:59:17  -117.047535c -5.95  -3.73
iter:  17 13:00:16  -117.047862c -5.95  -3.93
iter:  18 13:01:15  -117.047661c -6.12  -4.11c
iter:  19 13:02:14  -117.047607c -6.75  -4.38c
iter:  20 13:03:13  -117.047529c -6.89  -4.47c
iter:  21 13:04:12  -117.047600c -7.19  -4.60c
iter:  22 13:05:11  -117.047420c -7.48c -4.67c

Converged after 22 iterations.

Dipole moment: (-2.669751, 9.971681, 0.168148) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -191.081469
Potential:      +18.625508
External:        +0.000000
XC:             +59.662546
Entropy (-ST):   -2.240947
Local:           -3.133532
--------------------------
Free energy:   -118.167893
Extrapolated:  -117.047420

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25480    1.33871
  0   307     -0.23070    1.22806
  0   308     -0.20316    1.09416
  0   309     -0.17077    0.93260

  1   306     -0.24082    1.27545
  1   307     -0.22184    1.18569
  1   308     -0.19360    1.04663
  1   309     -0.17069    0.93220


Fermi level: -0.18427

No gap

Forces in eV/Ang:
  0 Pd    0.00201    0.02655   -0.02653
  1 Pd   -0.00375   -0.00940   -0.00431
  2 Au    0.00105    0.01046   -0.08378
  3 Pd    0.00196    0.02481   -0.01629
  4 Au   -0.00552    0.00627   -0.01668
  5 Au    0.00222    0.04771    0.00919
  6 Pd   -0.00284    0.01063   -0.02795
  7 Pd   -0.00720    0.00643   -0.05485
  8 Pd   -0.02492    0.00437    0.07714
  9 Pd    0.02190   -0.03585   -0.00864
 10 Pd    0.00223    0.00504   -0.00257
 11 Pd   -0.00148   -0.02599   -0.02343
 12 Pd    0.00187   -0.02788   -0.00784
 13 Au   -0.01280    0.00148   -0.06530
 14 Au    0.02645   -0.01601    0.01997
 15 Pd   -0.00134   -0.03528    0.01919
 16 Pd    0.02774   -0.00266   -0.02520
 17 Pd    0.00459   -0.02087    0.09239
 18 Pd   -0.12693   -0.00416   -0.05636
 19 Pd    0.01003    0.05121    0.00718
 20 Pd   -0.06240   -0.01438    0.02606
 21 Pd   -0.00159    0.02869   -0.02356
 22 Pd    0.00650   -0.00838   -0.01105
 23 Au   -0.00609   -0.01567   -0.06191
 24 Pd   -0.00449    0.02165   -0.00118
 25 Pd   -0.00527    0.00854    0.00988
 26 Pd    0.00250    0.01604    0.01097
 27 Pd   -0.00281    0.02406    0.02689
 28 Pd    0.00326    0.02862   -0.02357
 29 Pd    0.04543    0.00085    0.10196
 30 Pd    0.02705   -0.07629    0.07725
 31 Pd   -0.00359    0.00738   -0.01712
 32 Pd    0.00119   -0.02252   -0.03084
 33 Pd    0.00369   -0.01509    0.00847
 34 Au    0.00728    0.00461   -0.05591
 35 Pd   -0.00978   -0.01547    0.00461
 36 Pd   -0.00386   -0.01399   -0.01182
 37 Pd   -0.01046   -0.01315    0.02305
 38 Pd    0.02537   -0.03371   -0.06506
 39 Au    0.05404   -0.00876    0.06571
 40 Pd    0.02646    0.07915    0.10954

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987068   -0.038208    9.950038    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002079    1.977835    9.937152    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.977359    1.980486   11.935620    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997459   -0.027987   11.969979    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.977673   -0.030848   14.044069    ( 0.0000,  0.0000,  0.0000)
   5 Au     5.023930    1.998262   14.071756    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.979120    2.001457   16.079279    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004130   -0.017783   16.092834    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.979477   -0.002513   18.033925    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982358    1.949409   18.032722    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984801    4.041555    9.929976    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002716    6.052273    9.953479    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987145    6.036807   11.963664    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.004508    4.047426   11.945432    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.973493    4.039571   14.063003    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.029729    6.025329   14.046068    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987914    6.021598   16.075336    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004988    4.028484   16.106271    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.927989    4.014099   18.029731    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981277    6.074597   18.050185    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.937079    4.010288   19.774866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000060   -0.034852    9.962341    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.973326    1.979876    9.922957    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.010750    1.975958   11.959844    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.979382   -0.023873   11.971203    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.010483   -0.026103   14.037757    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.950223    1.997529   14.067258    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012123    1.998058   16.083172    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971810   -0.001794   16.046614    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.011163   -0.010216   18.023066    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.008658    1.960908   18.025328    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.005072    4.041045    9.932797    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973937    6.046727    9.969735    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999829    6.043601   11.986689    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.970167    4.036738   11.962103    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.009318    4.032922   14.070618    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.943821    6.026569   14.046063    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.996519    6.020229   16.061867    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.978477    4.012124   16.086298    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.092181    4.016467   18.142523    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.007510    6.063308   18.015316    ( 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 13:06:39  -119.275082  -2.24
iter:   2 13:07:38  -142.112905  -1.62  -2.06
iter:   3 13:08:38  -118.969793  -2.15  -1.55
iter:   4 13:09:37  -117.180177  -2.65  -2.20
iter:   5 13:10:37  -117.098936  -3.45  -2.68
iter:   6 13:11:36  -117.112929c -4.06  -2.88
iter:   7 13:12:35  -117.071949c -4.51  -2.80
iter:   8 13:13:35  -117.071656c -4.58  -3.17
iter:   9 13:14:33  -117.069698c -4.74  -3.30
iter:  10 13:15:32  -117.068008c -5.36  -3.44
iter:  11 13:16:30  -117.067240c -5.56  -3.55
iter:  12 13:17:30  -117.066270c -5.47  -3.68
iter:  13 13:18:29  -117.070577c -5.78  -3.84
iter:  14 13:19:28  -117.065818c -5.92  -3.58
iter:  15 13:20:26  -117.066144c -6.05  -3.81
iter:  16 13:21:25  -117.066373c -6.36  -4.08c
iter:  17 13:22:26  -117.066380c -6.71  -4.26c
iter:  18 13:23:27  -117.066383c -6.63  -4.34c
iter:  19 13:24:20  -117.066089c -6.98  -4.57c
iter:  20 13:25:12  -117.066427c -7.43c -4.56c

Converged after 20 iterations.

Dipole moment: (-2.267667, 9.537096, 0.158316) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -194.753032
Potential:      +21.631783
External:        +0.000000
XC:             +60.325912
Entropy (-ST):   -2.233294
Local:           -3.154443
--------------------------
Free energy:   -118.183074
Extrapolated:  -117.066427

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26166    1.34124
  0   307     -0.23600    1.22337
  0   308     -0.20651    1.07960
  0   309     -0.17669    0.93075

  1   306     -0.24768    1.27810
  1   307     -0.22459    1.16853
  1   308     -0.20011    1.04774
  1   309     -0.17657    0.93017


Fermi level: -0.19056

No gap

Forces in eV/Ang:
  0 Pd    0.00075    0.01934    0.02706
  1 Pd   -0.00677    0.00131   -0.00195
  2 Au   -0.01680   -0.01755   -0.05167
  3 Pd    0.00479   -0.02250   -0.01027
  4 Au   -0.00978   -0.00632   -0.05195
  5 Au    0.03335    0.02154   -0.00279
  6 Pd   -0.00850   -0.02912    0.01363
  7 Pd    0.01511    0.01734   -0.02977
  8 Pd    0.01415    0.01126    0.01679
  9 Pd    0.00222    0.00725    0.01252
 10 Pd    0.00223   -0.00209    0.00388
 11 Pd   -0.00469   -0.02079    0.03243
 12 Pd    0.00262    0.01572   -0.00598
 13 Au    0.01896    0.03029   -0.04047
 14 Au    0.01578    0.01147   -0.00066
 15 Pd    0.00538   -0.02885   -0.01914
 16 Pd   -0.01332    0.02242   -0.01138
 17 Pd   -0.00650   -0.01459    0.05202
 18 Pd   -0.02741   -0.00451   -0.00993
 19 Pd    0.00087   -0.00950    0.01358
 20 Pd   -0.04167   -0.01383    0.05123
 21 Pd   -0.00005    0.01794    0.02085
 22 Pd    0.00787    0.00073    0.01744
 23 Au    0.01226   -0.00468   -0.01371
 24 Pd   -0.00713   -0.00373   -0.00089
 25 Pd   -0.00739    0.00864   -0.00794
 26 Pd   -0.01522    0.00435   -0.03895
 27 Pd    0.01579   -0.01634   -0.00064
 28 Pd   -0.00528   -0.00138   -0.00660
 29 Pd    0.01892    0.01168    0.04076
 30 Pd    0.00952   -0.03775    0.03973
 31 Pd   -0.00706   -0.00449    0.01559
 32 Pd    0.00580   -0.01208    0.01650
 33 Pd   -0.00863    0.00368    0.00640
 34 Au   -0.01315    0.00424   -0.01797
 35 Pd   -0.00648   -0.00284   -0.02278
 36 Pd    0.00590   -0.00492   -0.02478
 37 Pd    0.03366    0.01442    0.00274
 38 Pd   -0.02082    0.00625   -0.04237
 39 Au   -0.00374   -0.00247    0.04429
 40 Pd    0.01267    0.03008    0.04172

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987096   -0.036743    9.949859    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001681    1.977160    9.934939    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.975995    1.979765   11.929482    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997455   -0.029350   11.969059    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.977170   -0.030588   14.038133    ( 0.0000,  0.0000,  0.0000)
   5 Au     5.026872    2.002138   14.071017    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978637    1.998237   16.080359    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005538   -0.015758   16.089449    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.980215   -0.001253   18.038925    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.983170    1.947409   18.033896    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984867    4.042256    9.928125    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002594    6.050564    9.953875    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987471    6.037644   11.963015    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.006015    4.049286   11.940261    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.976201    4.039764   14.062185    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.030242    6.021172   14.045154    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987016    6.024177   16.074588    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005239    4.026585   16.117326    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.919507    4.013684   18.027439    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981725    6.076582   18.052741    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.928667    4.008423   19.775313    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000088   -0.033359    9.961787    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.973893    1.979230    9.921961    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.011548    1.976105   11.957179    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.979079   -0.023655   11.970869    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.009232   -0.024411   14.037593    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.948768    1.998752   14.062794    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013559    1.997402   16.086274    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971366   -0.001695   16.045853    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.014811   -0.009327   18.031006    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.010764    1.953722   18.032713    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.004475    4.041461    9.931931    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974209    6.045786    9.968851    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998857    6.043557   11.987109    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.969168    4.036267   11.959132    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.008212    4.031699   14.068462    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.944325    6.025318   14.043958    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000014    6.020701   16.065540    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.976027    4.012528   16.082529    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.096802    4.016346   18.151119    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.009831    6.069696   18.022905    ( 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 13:26:28  -117.809514  -3.06
iter:   2 13:27:20  -133.353656  -1.88  -2.22
iter:   3 13:28:12  -118.480802  -2.43  -1.66
iter:   4 13:29:03  -117.210477  -2.97  -2.22
iter:   5 13:29:53  -117.075428  -3.65  -2.70
iter:   6 13:30:44  -117.079736c -4.65  -3.32
iter:   7 13:31:35  -117.074383c -5.21  -3.35
iter:   8 13:32:25  -117.071628c -5.13  -3.55
iter:   9 13:33:16  -117.071582c -5.47  -3.70
iter:  10 13:34:07  -117.071617c -6.01  -3.94
iter:  11 13:35:00  -117.071963c -5.97  -4.00c
iter:  12 13:35:58  -117.071661c -6.45  -4.13c
iter:  13 13:36:59  -117.071599c -6.77  -4.26c
iter:  14 13:38:00  -117.071260c -6.82  -4.32c
iter:  15 13:39:02  -117.071454c -7.17  -4.66c
iter:  16 13:40:01  -117.071326c -7.53c -4.58c

Converged after 16 iterations.

Dipole moment: (-2.163142, 9.171503, 0.156993) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -196.207382
Potential:      +22.859368
External:        +0.000000
XC:             +60.542911
Entropy (-ST):   -2.231675
Local:           -3.150387
--------------------------
Free energy:   -118.187163
Extrapolated:  -117.071326

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26336    1.33907
  0   307     -0.23877    1.22611
  0   308     -0.20889    1.08051
  0   309     -0.17799    0.92633

  1   306     -0.24984    1.27793
  1   307     -0.22699    1.16954
  1   308     -0.20278    1.05012
  1   309     -0.17943    0.93350


Fermi level: -0.19275

No gap

Forces in eV/Ang:
  0 Pd    0.00080    0.00250    0.00611
  1 Pd   -0.00316    0.00072   -0.01350
  2 Au    0.00716    0.00162   -0.01287
  3 Pd    0.00876   -0.00751   -0.00563
  4 Au    0.00247    0.00433   -0.01813
  5 Au    0.00390    0.00978   -0.00166
  6 Pd   -0.01613   -0.01486   -0.00638
  7 Pd    0.01474   -0.00478   -0.00588
  8 Pd    0.02569    0.00104    0.00652
  9 Pd    0.00430    0.00749    0.02344
 10 Pd   -0.00012   -0.00001   -0.01060
 11 Pd   -0.00344   -0.00216    0.00590
 12 Pd   -0.00429    0.00179   -0.01012
 13 Au   -0.00205    0.00309   -0.01325
 14 Au    0.00807   -0.00272    0.00740
 15 Pd    0.00955   -0.00782    0.00553
 16 Pd   -0.00641    0.01652   -0.00630
 17 Pd   -0.00104    0.00064    0.01139
 18 Pd   -0.00931   -0.00087    0.00361
 19 Pd    0.00178   -0.00972    0.00736
 20 Pd   -0.02837   -0.00922    0.02538
 21 Pd   -0.00015    0.00367    0.00766
 22 Pd    0.00126    0.00088   -0.00767
 23 Au   -0.00506   -0.00987   -0.00813
 24 Pd   -0.01590   -0.01504   -0.00562
 25 Pd    0.00052   -0.01023   -0.00763
 26 Pd    0.00103   -0.00126   -0.01503
 27 Pd    0.02128   -0.00746   -0.00021
 28 Pd    0.00179    0.00109   -0.01374
 29 Pd   -0.00266    0.00734    0.02237
 30 Pd   -0.00270   -0.00473    0.02060
 31 Pd   -0.00068   -0.00321   -0.00940
 32 Pd    0.00218   -0.00174    0.00664
 33 Pd    0.00539    0.01300    0.00266
 34 Au    0.00226    0.01481   -0.00345
 35 Pd   -0.00317    0.01286   -0.00024
 36 Pd   -0.00243    0.00343   -0.01924
 37 Pd    0.00992    0.01008   -0.00678
 38 Pd   -0.01503   -0.00231   -0.00726
 39 Au   -0.00889   -0.00197    0.03492
 40 Pd    0.00626    0.00247    0.02243

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.110    19.110   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    103.131   103.131   1.2% |
Hamiltonian:                                15.136     0.071   0.0% |
 Atomic:                                     3.065     2.001   0.0% |
  XC Correction:                             1.064     1.064   0.0% |
 Calculate atomic Hamiltonians:              8.243     8.243   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 3.700     3.700   0.0% |
LCAO initialization:                        91.191     0.413   0.0% |
 LCAO eigensolver:                           6.804     0.002   0.0% |
  Calculate projections:                     0.065     0.065   0.0% |
  DenseAtomicCorrection:                     0.049     0.049   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.317     0.317   0.0% |
  Potential matrix:                          6.335     6.335   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              82.271    82.271   0.9% |
 Set positions (LCAO WFS):                   1.703     0.359   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.899     0.899   0.0% |
  ST tci:                                    0.343     0.343   0.0% |
  mktci:                                     0.099     0.099   0.0% |
PWDescriptor:                                0.799     0.799   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                8456.558   270.425   3.1% ||
 Davidson:                                7267.292  1535.208  17.6% |------|
  Apply H:                                 563.410   550.956   6.3% |--|
   HMM T:                                   12.454    12.454   0.1% |
  Subspace diag:                          1180.596     0.037   0.0% |
   calc_h_matrix:                          810.283   230.069   2.6% ||
    Apply H:                               580.215   567.187   6.5% |--|
     HMM T:                                 13.027    13.027   0.1% |
   diagonalize:                             19.288    19.288   0.2% |
   rotate_psi:                             350.988   350.988   4.0% |-|
  calc. matrices:                         2575.803  1434.536  16.4% |------|
   Apply H:                               1141.268  1115.987  12.8% |----|
    HMM T:                                  25.281    25.281   0.3% |
  diagonalize:                             634.346   634.346   7.3% |--|
  rotate_psi:                              777.928   777.928   8.9% |---|
 Density:                                  548.174     0.007   0.0% |
  Atomic density matrices:                   1.759     1.759   0.0% |
  Mix:                                     210.575   210.575   2.4% ||
  Multipole moments:                         0.143     0.143   0.0% |
  Pseudo density:                          335.690   335.683   3.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              343.062     1.784   0.0% |
  Atomic:                                   71.313    46.568   0.5% |
   XC Correction:                           24.745    24.745   0.3% |
  Calculate atomic Hamiltonians:           182.989   182.989   2.1% ||
  Communicate:                               0.084     0.084   0.0% |
  Poisson:                                   1.314     1.314   0.0% |
  XC 3D grid:                               85.579    85.579   1.0% |
 Orthonormalize:                            27.606     0.003   0.0% |
  calc_s_matrix:                             4.794     4.794   0.1% |
  inverse-cholesky:                          0.412     0.412   0.0% |
  projections:                              14.798    14.798   0.2% |
  rotate_psi_s:                              7.598     7.598   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      41.745    41.745   0.5% |
-------------------------------------------------------------------
Total:                                              8727.708 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:40:16 2023
