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

User:   lacmarco@node503.cluster
Date:   Mon Mar 27 11:14:49 2023
Arch:   x86_64
Pid:    33284
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: 182.31 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       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    AuPd      AuPd      |  
 |    |Pd Au     Pd Au    |  
 | Pd |    PdAu      Pd   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | 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 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 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 Au     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     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 Pd     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 Au     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 Pd     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 Au     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     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 11:17:32  -150.327330
iter:   2 11:18:29  -151.792375  -1.27  -1.21
iter:   3 11:19:26  -145.497287  -1.66  -1.22
iter:   4 11:20:23  -142.927576  -1.34  -1.25
iter:   5 11:21:19  -129.103542  -0.81  -1.29
iter:   6 11:22:15  -124.718355  -1.14  -1.56
iter:   7 11:23:13  -120.116623  -1.96  -1.80
iter:   8 11:24:11  -118.001385  -2.20  -1.83
iter:   9 11:25:08  -118.182466  -2.25  -1.94
iter:  10 11:26:06  -117.336773  -2.24  -1.98
iter:  11 11:27:03  -116.988525  -3.12  -2.18
iter:  12 11:28:00  -116.877767  -3.12  -2.20
iter:  13 11:28:58  -116.902748c -2.92  -2.28
iter:  14 11:29:56  -116.790664c -3.15  -2.29
iter:  15 11:30:54  -117.301042  -3.36  -2.38
iter:  16 11:31:52  -116.649816  -2.85  -2.26
iter:  17 11:32:49  -116.621990  -3.83  -2.67
iter:  18 11:33:47  -116.573814c -3.45  -2.78
iter:  19 11:34:44  -116.576749c -4.05  -3.04
iter:  20 11:35:42  -116.569985c -4.78  -3.15
iter:  21 11:36:40  -116.569833c -5.23  -3.30
iter:  22 11:37:38  -116.569794c -5.37  -3.36
iter:  23 11:38:35  -116.568131c -5.21  -3.40
iter:  24 11:39:32  -116.570804c -5.13  -3.43
iter:  25 11:40:30  -116.568580c -6.01  -3.49
iter:  26 11:41:27  -116.569138c -5.95  -3.68
iter:  27 11:42:24  -116.568173c -6.01  -3.74
iter:  28 11:43:22  -116.568203c -6.26  -3.88
iter:  29 11:44:19  -116.568100c -5.99  -4.05c
iter:  30 11:45:16  -116.567962c -6.96  -4.47c
iter:  31 11:46:13  -116.568034c -7.34  -4.46c
iter:  32 11:47:10  -116.567901c -7.24  -4.53c
iter:  33 11:48:06  -116.568199c -7.33  -4.53c
iter:  34 11:49:05  -116.568071c -8.09c -4.68c

Converged after 34 iterations.

Dipole moment: (-3.804780, -0.228690, 0.191366) |e|*Ang

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

Kinetic:       -176.218199
Potential:       +6.159431
External:        +0.000000
XC:             +57.703536
Entropy (-ST):   -2.202531
Local:           -3.111574
--------------------------
Free energy:   -117.669336
Extrapolated:  -116.568071

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.24913    1.41664
  0   307     -0.22865    1.32859
  0   308     -0.20046    1.19765
  0   309     -0.15389    0.96746

  1   306     -0.21591    1.27064
  1   307     -0.17947    1.09506
  1   308     -0.16540    1.02501
  1   309     -0.11194    0.76232


Fermi level: -0.16040

No gap

Forces in eV/Ang:
  0 Pd    0.00196   -0.00228    0.22610
  1 Pd    0.00016   -0.13154    0.08060
  2 Pd   -0.23555   -0.12952   -0.25964
  3 Pd    0.00154   -0.11065   -0.24086
  4 Pd   -0.26449   -0.27014   -0.30300
  5 Au   -0.00551   -0.16329   -0.56942
  6 Au   -0.38052   -0.41158    0.11319
  7 Au    0.00065   -0.52139    0.34449
  8 Pd   -0.10468   -0.12391    0.05472
  9 Pd    0.11474   -0.08532    0.64443
 10 Pd   -0.13514    0.00618    0.11008
 11 Pd   -0.00118    0.11972    0.09333
 12 Pd   -0.11591    0.12512   -0.08320
 13 Au    0.00453    0.16308   -0.35263
 14 Pd   -0.26653    0.25492   -0.33068
 15 Pd   -0.00426    0.13075   -0.16393
 16 Pd   -0.13200    0.29185   -0.03880
 17 Au    0.22185    0.52361    0.04878
 18 Au   -0.07185    0.16798    1.12657
 19 Pd    0.12508    0.08228    0.35391
 20 Pd    0.03655    0.01322   -0.99039
 21 Pd   -0.00281   -0.00187    0.22630
 22 Pd    0.00178    0.00897    0.21768
 23 Pd    0.23583   -0.12902   -0.25655
 24 Pd   -0.00322    0.00468   -0.09080
 25 Pd    0.28013   -0.28378   -0.28074
 26 Pd   -0.00028   -0.11702   -0.45088
 27 Au    0.37190   -0.19537    0.29902
 28 Pd   -0.00296   -0.21733    0.03963
 29 Pd    0.11101   -0.12357    0.04242
 30 Pd   -0.10764   -0.20197    0.21396
 31 Pd    0.13163    0.00694    0.10316
 32 Pd    0.00408   -0.00986    0.23082
 33 Pd    0.11800    0.12614   -0.08066
 34 Pd   -0.00021   -0.01154   -0.11553
 35 Pd    0.28876    0.25272   -0.29933
 36 Pd    0.00012    0.14134   -0.16589
 37 Pd    0.13272    0.14558    0.06735
 38 Au   -0.16888    0.33611    0.01529
 39 Pd   -0.05755    0.12212    0.49018
 40 Pd   -0.11182    0.21742   -0.06680

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988405   -0.000228   10.022610    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993673    1.992293   10.008060    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.964654    1.992495   11.979483    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993811   -0.011065   11.981361    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.961760   -0.027014   13.980595    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993106    1.989119   13.953953    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.950157    1.964289   16.027661    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993721   -0.052139   16.050791    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977741   -0.012391   18.027262    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.005131    1.996916   18.086232    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.974695    4.011513   10.011008    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993538    6.028314   10.009333    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976618    6.028854   11.997127    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994109    4.027203   11.970184    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.961556    4.036386   13.977827    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993230    6.029417   13.994502    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975009    6.045527   16.012462    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.015841    4.063255   16.021220    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.981024    4.027692   18.134447    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.006165    6.024571   18.057181    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.997312    4.012217   19.928198    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998823   -0.000187   10.022630    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982940    2.006344   10.021768    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.022687    1.992546   11.979792    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982439    0.000468   11.996367    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.027116   -0.028378   13.982821    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982733    1.993745   13.965807    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.036294    1.985910   16.046244    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982466   -0.021733   16.020306    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.010205   -0.012357   18.026031    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.971998    1.985250   18.043186    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.012267    4.011589   10.010316    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983170    6.015356   10.023082    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.010904    6.028956   11.997382    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982741    4.009741   11.993895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.027980    4.036167   13.980962    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982774    6.030476   13.994305    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.012376    6.030900   16.023077    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.965874    4.044506   16.017871    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.993349    4.023107   18.070807    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.971580    6.038084   18.015109    ( 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 11:50:30  -143.250909  -1.02
iter:   2 11:51:28  -269.600153  -0.38  -1.51
iter:   3 11:52:27  -131.259989  -1.23  -1.09
iter:   4 11:53:27  -119.613148  -1.72  -1.76
iter:   5 11:54:27  -117.987648  -2.35  -2.04
iter:   6 11:55:27  -117.823396  -2.75  -2.20
iter:   7 11:56:27  -117.504012  -2.71  -2.19
iter:   8 11:57:27  -117.092489  -3.36  -2.29
iter:   9 11:58:28  -117.013198  -3.46  -2.53
iter:  10 11:59:29  -116.981123c -3.54  -2.66
iter:  11 12:00:29  -116.978371c -4.22  -2.84
iter:  12 12:01:30  -116.969497c -4.59  -2.91
iter:  13 12:02:30  -116.987502c -4.59  -2.97
iter:  14 12:03:30  -116.966686c -4.10  -2.95
iter:  15 12:04:31  -116.966738c -4.83  -3.25
iter:  16 12:05:31  -116.965752c -4.81  -3.34
iter:  17 12:06:33  -116.966302c -4.87  -3.52
iter:  18 12:07:34  -116.965626c -5.50  -3.59
iter:  19 12:08:35  -116.963522c -5.46  -3.75
iter:  20 12:09:35  -116.965470c -6.05  -3.77
iter:  21 12:10:35  -116.964503c -6.19  -3.86
iter:  22 12:11:34  -116.964397c -6.39  -4.12c
iter:  23 12:12:34  -116.964458c -6.83  -4.21c
iter:  24 12:13:34  -116.964536c -6.74  -4.24c
iter:  25 12:14:33  -116.964731c -6.85  -4.38c
iter:  26 12:15:32  -116.963777c -6.63  -4.36c
iter:  27 12:16:31  -116.964618c -6.80  -3.97
iter:  28 12:17:30  -116.964540c -7.36  -4.53c
iter:  29 12:18:29  -116.964456c -7.84c -4.72c

Converged after 29 iterations.

Dipole moment: (-2.690728, 7.293354, 0.169136) |e|*Ang

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

Kinetic:       -183.697313
Potential:      +12.436392
External:        +0.000000
XC:             +58.537315
Entropy (-ST):   -2.219524
Local:           -3.131088
--------------------------
Free energy:   -118.074218
Extrapolated:  -116.964456

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.24341    1.36417
  0   307     -0.23416    1.32340
  0   308     -0.20311    1.17824
  0   309     -0.16161    0.97270

  1   306     -0.22603    1.28653
  1   307     -0.18659    1.09730
  1   308     -0.17747    1.05196
  1   309     -0.11719    0.75564


Fermi level: -0.16707

No gap

Forces in eV/Ang:
  0 Pd   -0.02728   -0.02775    0.04061
  1 Pd    0.00084   -0.07223    0.03225
  2 Pd   -0.00777   -0.00399   -0.09896
  3 Pd    0.00435   -0.05550   -0.08029
  4 Pd    0.00928   -0.01625   -0.11370
  5 Au    0.01817   -0.01484    0.14638
  6 Au    0.14707    0.19948    0.02264
  7 Au    0.04584    0.16419   -0.01784
  8 Pd   -0.06022   -0.08350    0.16704
  9 Pd    0.01591   -0.16912    0.03357
 10 Pd   -0.10095    0.02247    0.01747
 11 Pd    0.00006    0.08865   -0.03245
 12 Pd   -0.02931    0.01564   -0.09893
 13 Au    0.00899    0.01968   -0.08241
 14 Pd    0.00380   -0.02555    0.00013
 15 Pd    0.00522    0.04532   -0.15718
 16 Pd   -0.06217   -0.11423    0.07789
 17 Au   -0.12943   -0.18696    0.00431
 18 Au   -0.35689    0.01842    0.17258
 19 Pd    0.04664    0.14735    0.23674
 20 Pd    0.16842    0.03624   -0.22810
 21 Pd    0.02680   -0.02818    0.03987
 22 Pd   -0.00041   -0.00678    0.00194
 23 Pd    0.00515   -0.00219   -0.09091
 24 Pd   -0.00218   -0.04009   -0.14379
 25 Pd   -0.00921    0.00233   -0.03864
 26 Pd   -0.01738    0.01650   -0.07864
 27 Au   -0.16970    0.01052   -0.08268
 28 Pd   -0.04740   -0.08625   -0.05222
 29 Pd    0.05892   -0.08366    0.15940
 30 Pd   -0.00048   -0.02494    0.19431
 31 Pd    0.09967    0.02381    0.01241
 32 Pd    0.00125    0.00814    0.06602
 33 Pd    0.02903    0.01242   -0.09728
 34 Pd   -0.00286    0.03850   -0.08278
 35 Pd    0.00713   -0.02840   -0.12038
 36 Pd    0.00037    0.02792   -0.12830
 37 Pd    0.06911    0.06170    0.00502
 38 Au    0.15213   -0.02055    0.16823
 39 Pd    0.15289    0.04299    0.15999
 40 Pd   -0.04503    0.08891    0.06700

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.985454   -0.003296   10.030594    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993767    1.982336   10.012849    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.960112    1.990028   11.964596    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994310   -0.018866   11.968809    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.958628   -0.033025   13.963417    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.995006    1.984937   13.961026    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.960267    1.979641   16.031911    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.998742   -0.042365   16.054241    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.969518   -0.023460   18.046378    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.008668    1.977093   18.100004    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.961542    4.014066   10.014644    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993527    6.039881   10.007249    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.971597    6.032525   11.985009    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.995162    4.031910   11.955648    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.957793    4.037589   13.972657    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993734    6.036420   13.974752    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.966145    6.037617   16.020368    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.005172    4.051028   16.022456    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.940888    4.032339   18.170970    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.013224    6.041966   18.088606    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.016294    4.016386   19.887740    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.001709   -0.003297   10.030535    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982923    2.005744   10.025392    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.026947    1.990284   11.965833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982151   -0.003841   11.979227    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.030501   -0.032571   13.974197    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.980829    1.993714   13.950143    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.023575    1.983997   16.041894    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.977238   -0.034568   16.015219    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.018386   -0.023438   18.044119    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.970258    1.979358   18.067778    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.025225    4.014301   10.013289    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983370    6.016091   10.033917    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.015927    6.032291   11.985484    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982425    4.013768   11.983035    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.033286    4.037024   13.963112    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982815    6.035744   13.977681    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.022010    6.039926   16.024682    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.979856    4.047529   16.036499    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.009158    4.029720   18.095979    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.964905    6.051210   18.021385    ( 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 12:19:59  -126.060815  -1.78
iter:   2 12:20:59  -189.025265  -0.98  -1.74
iter:   3 12:21:57  -124.033707  -1.65  -1.31
iter:   4 12:22:56  -117.751514  -2.12  -1.93
iter:   5 12:23:56  -117.209207  -2.84  -2.35
iter:   6 12:24:56  -117.204554  -3.48  -2.58
iter:   7 12:25:55  -117.078759c -3.46  -2.57
iter:   8 12:26:55  -117.053947c -4.31  -2.80
iter:   9 12:27:54  -117.042818c -4.03  -2.94
iter:  10 12:28:54  -117.039752c -4.48  -3.13
iter:  11 12:29:54  -117.036295c -4.86  -3.25
iter:  12 12:30:53  -117.035783c -5.03  -3.36
iter:  13 12:31:52  -117.034747c -5.14  -3.54
iter:  14 12:32:51  -117.037365c -5.63  -3.39
iter:  15 12:33:50  -117.034459c -5.63  -3.59
iter:  16 12:34:49  -117.034502c -5.80  -3.80
iter:  17 12:35:47  -117.034880c -5.90  -3.94
iter:  18 12:36:47  -117.034495c -6.30  -4.01c
iter:  19 12:37:47  -117.034585c -6.52  -4.19c
iter:  20 12:38:47  -117.033714c -6.51  -4.30c
iter:  21 12:39:47  -117.034321c -7.03  -4.11c
iter:  22 12:40:47  -117.034253c -7.42c -4.49c

Converged after 22 iterations.

Dipole moment: (-2.211534, 9.763663, 0.153001) |e|*Ang

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

Kinetic:       -187.271859
Potential:      +15.354824
External:        +0.000000
XC:             +59.132087
Entropy (-ST):   -2.221011
Local:           -3.138800
--------------------------
Free energy:   -118.144758
Extrapolated:  -117.034253

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.24507    1.34252
  0   307     -0.23672    1.30516
  0   308     -0.20770    1.16848
  0   309     -0.17085    0.98586

  1   306     -0.23474    1.29615
  1   307     -0.19500    1.10619
  1   308     -0.18312    1.04713
  1   309     -0.13203    0.79467


Fermi level: -0.17368

No gap

Forces in eV/Ang:
  0 Pd   -0.02161   -0.01506   -0.05957
  1 Pd    0.00158   -0.03053   -0.00108
  2 Pd    0.07025    0.03033    0.01933
  3 Pd    0.00932    0.04193    0.02668
  4 Pd    0.02814    0.04605    0.00897
  5 Au   -0.01141    0.00399   -0.05006
  6 Au   -0.01392    0.00175    0.07378
  7 Au   -0.06940   -0.02916    0.00076
  8 Pd   -0.03622   -0.02402    0.04370
  9 Pd   -0.01085   -0.10166   -0.00718
 10 Pd   -0.04192    0.01820   -0.02935
 11 Pd    0.00001    0.02972   -0.07966
 12 Pd    0.02259   -0.04964   -0.03901
 13 Au   -0.01537   -0.04906   -0.00935
 14 Pd    0.01934   -0.01672   -0.03853
 15 Pd    0.00098   -0.01504    0.01054
 16 Pd    0.10429   -0.01608    0.05477
 17 Au   -0.01579    0.04942    0.13690
 18 Au   -0.15070    0.01928    0.10930
 19 Pd    0.00213    0.09059    0.00785
 20 Pd    0.08975    0.00574   -0.01559
 21 Pd    0.02230   -0.01513   -0.05636
 22 Pd   -0.00219   -0.01057   -0.07755
 23 Pd   -0.06849    0.00975    0.00445
 24 Pd   -0.01008    0.01543   -0.04158
 25 Pd   -0.02478    0.03603   -0.04738
 26 Pd    0.00723    0.01369    0.03454
 27 Au    0.05244    0.07681    0.02884
 28 Pd    0.05289    0.12140   -0.03000
 29 Pd    0.03683   -0.00408    0.09973
 30 Pd   -0.03945   -0.06970    0.04294
 31 Pd    0.04305    0.01782   -0.04096
 32 Pd    0.00001    0.00830   -0.05887
 33 Pd   -0.01965   -0.02184   -0.04139
 34 Pd    0.01663    0.00587    0.00265
 35 Pd    0.00305   -0.00973    0.01788
 36 Pd    0.00359   -0.05550   -0.03996
 37 Pd   -0.08456   -0.09380   -0.02120
 38 Au   -0.05034   -0.09808    0.02478
 39 Pd    0.15335    0.01166   -0.05334
 40 Pd   -0.04438    0.07258    0.11068

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.982025   -0.006017   10.026812    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993980    1.975321   10.014446    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.966199    1.992428   11.961455    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995549   -0.016780   11.967305    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.960234   -0.030283   13.958245    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994281    1.983668   13.956110    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.960950    1.983725   16.042055    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.992332   -0.043893   16.056268    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.962464   -0.030058   18.057640    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.008821    1.958842   18.105131    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.952187    4.016994   10.012683    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993521    6.047285    9.997619    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972323    6.028270   11.976446    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993734    4.028144   11.949081    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.958177    4.036665   13.965757    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993996    6.037232   13.969281    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975038    6.033956   16.029111    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.000495    4.054118   16.038769    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.910543    4.036453   18.197961    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.016023    6.058161   18.100379    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.032784    4.018408   19.870646    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.005195   -0.006038   10.027099    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982669    2.004355   10.018126    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.020973    1.990375   11.961278    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.980887   -0.003420   11.968750    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.029402   -0.030440   13.965298    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981057    1.994999   13.948043    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.026487    1.991777   16.044567    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981672   -0.025172   16.010234    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.025512   -0.027737   18.061490    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.964887    1.968945   18.081085    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.034640    4.017237   10.009760    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983445    6.017258   10.031134    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.015545    6.031139   11.976723    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984243    4.015699   11.979602    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.036031    4.036791   13.958763    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983243    6.031360   13.967372    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.015641    6.032328   16.022911    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.978083    4.037991   16.045326    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.031750    4.033469   18.099031    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.957385    6.064296   18.035995    ( 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 12:42:18  -119.379422  -2.26
iter:   2 12:43:18  -143.389031  -1.57  -2.03
iter:   3 12:44:19  -119.403532  -2.16  -1.55
iter:   4 12:45:19  -117.223817  -2.62  -2.13
iter:   5 12:46:20  -117.094688  -3.39  -2.62
iter:   6 12:47:22  -117.087884c -4.01  -2.89
iter:   7 12:48:25  -117.069566c -4.33  -2.90
iter:   8 12:49:27  -117.065174c -4.68  -3.17
iter:   9 12:50:28  -117.063787c -4.67  -3.31
iter:  10 12:51:29  -117.062849c -5.41  -3.48
iter:  11 12:52:31  -117.062055c -5.34  -3.56
iter:  12 12:53:31  -117.063834c -5.59  -3.63
iter:  13 12:54:32  -117.061186c -5.71  -3.70
iter:  14 12:55:34  -117.061534c -6.14  -3.71
iter:  15 12:56:36  -117.061546c -5.95  -3.94
iter:  16 12:57:37  -117.061803c -6.24  -4.07c
iter:  17 12:58:37  -117.061766c -6.64  -4.11c
iter:  18 12:59:37  -117.061342c -6.42  -4.12c
iter:  19 13:00:38  -117.061793c -7.01  -4.32c
iter:  20 13:01:39  -117.061240c -6.77  -4.28c
iter:  21 13:02:40  -117.061303c -7.35  -4.49c
iter:  22 13:03:40  -117.061309c -7.56c -4.72c

Converged after 22 iterations.

Dipole moment: (-1.982887, 9.796417, 0.141913) |e|*Ang

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

Kinetic:       -191.190883
Potential:      +18.630585
External:        +0.000000
XC:             +59.742007
Entropy (-ST):   -2.218662
Local:           -3.133689
--------------------------
Free energy:   -118.170640
Extrapolated:  -117.061309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.24971    1.33479
  0   307     -0.24080    1.29469
  0   308     -0.21518    1.17379
  0   309     -0.17823    0.99085

  1   306     -0.24202    1.30022
  1   307     -0.20255    1.11194
  1   308     -0.18905    1.04488
  1   309     -0.14091    0.80672


Fermi level: -0.18006

No gap

Forces in eV/Ang:
  0 Pd   -0.00481    0.00204   -0.06180
  1 Pd   -0.00064   -0.00949   -0.04518
  2 Pd    0.00163    0.00540    0.00116
  3 Pd   -0.00892   -0.00277    0.00228
  4 Pd   -0.00086    0.00998    0.02565
  5 Au   -0.00124    0.04028    0.04484
  6 Au    0.00562    0.00040    0.05784
  7 Au    0.01837   -0.00009   -0.01238
  8 Pd   -0.02780   -0.00008    0.02515
  9 Pd   -0.01001   -0.01749   -0.00547
 10 Pd   -0.00272   -0.00086   -0.05527
 11 Pd    0.00046   -0.00480   -0.05440
 12 Pd    0.04305   -0.00455   -0.00691
 13 Au    0.01423    0.00801   -0.03242
 14 Pd    0.02161   -0.00893    0.03489
 15 Pd   -0.00197   -0.04008    0.03031
 16 Pd   -0.01739   -0.01786    0.02712
 17 Au   -0.01161    0.00668    0.11655
 18 Au   -0.01259    0.01426    0.08769
 19 Pd   -0.00459    0.01631   -0.00327
 20 Pd    0.03453   -0.01099   -0.00993
 21 Pd    0.00468    0.00030   -0.07598
 22 Pd    0.00101   -0.00240   -0.05609
 23 Pd   -0.00329    0.02438   -0.00076
 24 Pd    0.01272    0.03425    0.01726
 25 Pd   -0.00372    0.01253    0.01960
 26 Pd    0.01711    0.00480    0.01453
 27 Au   -0.02569   -0.02221    0.02772
 28 Pd    0.00584    0.01242   -0.01868
 29 Pd   -0.00359    0.02465    0.00359
 30 Pd   -0.02403   -0.07287    0.03940
 31 Pd    0.00254    0.00193   -0.04549
 32 Pd    0.00010    0.00642   -0.08916
 33 Pd   -0.04288   -0.02605   -0.01266
 34 Pd   -0.00453   -0.04099    0.00382
 35 Pd   -0.03396   -0.01052    0.03676
 36 Pd    0.01586   -0.01671    0.05287
 37 Pd   -0.00633   -0.00075   -0.01567
 38 Au    0.01640    0.03417   -0.03244
 39 Pd    0.06609    0.00500   -0.04111
 40 Pd   -0.02654    0.04431    0.02627

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.979734   -0.007111   10.017842    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993986    1.970209   10.009453    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.968226    1.993783   11.958760    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994876   -0.017156   11.965646    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.960263   -0.028611   13.957823    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994003    1.988124   13.960526    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.962677    1.986567   16.054420    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.992772   -0.043951   16.055967    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.955032   -0.033827   18.067382    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.007942    1.947285   18.108198    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.946761    4.018284   10.004821    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993578    6.050755    9.986282    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977899    6.026409   11.970900    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.995207    4.028310   11.940432    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.960714    4.035384   13.967036    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993877    6.032870   13.969230    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975250    6.029534   16.036985    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.996207    4.055456   16.061220    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.892934    4.040584   18.224866    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.017272    6.068508   18.107853    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.045844    4.018123   19.857949    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.007484   -0.007381   10.016331    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982706    2.003427   10.008131    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.018740    1.993416   11.957852    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982085    0.000992   11.965245    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.028988   -0.028499   13.963413    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983291    1.996072   13.947364    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.023199    1.991512   16.049192    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983717   -0.021149   16.005263    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.028707   -0.027237   18.070613    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.959252    1.954211   18.094213    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.040044    4.018925   10.002538    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983510    6.018657   10.019117    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.010131    6.027553   11.970340    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984316    4.011269   11.977641    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.033217    4.035532   13.960116    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985572    6.027959   13.968770    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.013276    6.030187   16.020282    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.980826    4.039393   16.046202    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.051143    4.036353   18.097412    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.950084    6.076909   18.045899    ( 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 13:05:11  -117.661514  -2.53
iter:   2 13:06:10  -117.670282  -2.44  -2.28
iter:   3 13:07:10  -117.118562  -3.30  -2.39
iter:   4 13:08:10  -117.159255  -3.93  -2.87
iter:   5 13:09:11  -117.079371c -4.43  -2.66
iter:   6 13:10:12  -117.075897c -4.57  -3.21
iter:   7 13:11:12  -117.075113c -4.91  -3.39
iter:   8 13:12:13  -117.075081c -5.36  -3.56
iter:   9 13:13:13  -117.074884c -5.41  -3.63
iter:  10 13:14:14  -117.076450c -5.67  -3.72
iter:  11 13:15:14  -117.074401c -5.96  -3.82
iter:  12 13:16:14  -117.075232c -6.31  -3.78
iter:  13 13:17:15  -117.075099c -5.93  -4.04c
iter:  14 13:18:16  -117.075020c -6.59  -4.25c
iter:  15 13:19:17  -117.074967c -6.83  -4.34c
iter:  16 13:20:18  -117.074823c -7.06  -4.51c
iter:  17 13:21:17  -117.075063c -7.48c -4.73c

Converged after 17 iterations.

Dipole moment: (-1.871273, 9.514243, 0.136150) |e|*Ang

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

Kinetic:       -194.927433
Potential:      +21.732911
External:        +0.000000
XC:             +60.375331
Entropy (-ST):   -2.216242
Local:           -3.147751
--------------------------
Free energy:   -118.183184
Extrapolated:  -117.075063

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25495    1.33508
  0   307     -0.24604    1.29494
  0   308     -0.22153    1.17947
  0   309     -0.18389    0.99322

  1   306     -0.24793    1.30356
  1   307     -0.20903    1.11836
  1   308     -0.19493    1.04842
  1   309     -0.14151    0.78473


Fermi level: -0.18524

No gap

Forces in eV/Ang:
  0 Pd    0.00150    0.00875   -0.03531
  1 Pd   -0.00165    0.00502   -0.04241
  2 Pd    0.00255   -0.00076   -0.01259
  3 Pd    0.00039    0.00498   -0.00288
  4 Pd    0.01091   -0.00560    0.03093
  5 Au   -0.00949    0.03680    0.02878
  6 Au   -0.01409   -0.00222    0.04257
  7 Au   -0.00330   -0.01879   -0.01153
  8 Pd    0.00082    0.00870   -0.01028
  9 Pd   -0.01161    0.02410    0.00838
 10 Pd    0.01754   -0.00886   -0.03956
 11 Pd   -0.00136   -0.01467   -0.03717
 12 Pd   -0.00971    0.00842    0.00146
 13 Au   -0.00338   -0.00563   -0.02957
 14 Pd    0.03013   -0.00525    0.03364
 15 Pd   -0.00983   -0.03416    0.04423
 16 Pd   -0.02348    0.01824    0.02072
 17 Au   -0.00262   -0.00347    0.07295
 18 Au    0.01091    0.00400    0.03448
 19 Pd   -0.00488   -0.01188   -0.01713
 20 Pd    0.02030   -0.01880    0.00785
 21 Pd    0.00004    0.00840   -0.03361
 22 Pd    0.00117   -0.00261   -0.03103
 23 Pd    0.00651   -0.00355   -0.00804
 24 Pd   -0.00273   -0.01748    0.01446
 25 Pd    0.00218   -0.00563    0.00739
 26 Pd    0.00675    0.00862    0.03187
 27 Au    0.00839   -0.01028    0.01295
 28 Pd   -0.00855   -0.01549   -0.00222
 29 Pd   -0.03588    0.02075   -0.03573
 30 Pd   -0.00089   -0.02435   -0.00670
 31 Pd   -0.01287   -0.00779   -0.04133
 32 Pd    0.00147    0.00605   -0.03137
 33 Pd    0.01892    0.01084    0.00439
 34 Pd   -0.00157    0.00297   -0.00355
 35 Pd   -0.03063   -0.00857    0.04113
 36 Pd    0.00378    0.00864    0.00943
 37 Pd    0.01610    0.02980   -0.00058
 38 Au    0.02229    0.00986   -0.01070
 39 Pd    0.01094   -0.00333   -0.02852
 40 Pd   -0.00551    0.00506   -0.02375

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.978866   -0.006570   10.009988    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993789    1.968673   10.002473    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.970066    1.994437   11.956018    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994915   -0.016259   11.964727    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.962173   -0.028404   13.961424    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.992547    1.994303   13.965512    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.961654    1.987974   16.064806    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.991629   -0.046271   16.054311    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.952291   -0.034460   18.070092    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006064    1.945104   18.110404    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.946541    4.017800    9.996979    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993406    6.050600    9.976826    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978192    6.026442   11.968506    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994948    4.026988   11.933409    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.965770    4.034005   13.971334    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992535    6.027063   13.974592    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973285    6.030111   16.043141    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993856    4.055239   16.079291    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.885618    4.042659   18.239579    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.017241    6.071770   18.108927    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.054335    4.015742   19.853974    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.008571   -0.006956   10.008281    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982841    2.002631   10.000120    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.018104    1.993831   11.955362    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981863   -0.000222   11.964903    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.028832   -0.028282   13.962939    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.984829    1.997802   13.951556    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.023484    1.991188   16.052278    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983629   -0.020899   16.002928    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.025509   -0.024783   18.070459    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.957013    1.945730   18.098486    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.040909    4.018695    9.994418    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983738    6.020024   10.011145    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011191    6.027865   11.968100    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984355    4.010793   11.976209    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.028420    4.033792   13.965690    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.986764    6.027598   13.969117    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.013990    6.032670   16.019232    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.984612    4.039625   16.046221    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.060872    4.037091   18.093228    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.946460    6.082559   18.047252    ( 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 13:22:49  -118.895283  -2.75
iter:   2 13:23:48  -147.907794  -1.51  -2.04
iter:   3 13:24:42  -120.541556  -2.09  -1.49
iter:   4 13:25:34  -117.646448  -2.61  -2.09
iter:   5 13:26:27  -117.132690  -3.24  -2.43
iter:   6 13:27:21  -117.134408  -4.21  -2.95
iter:   7 13:28:14  -117.087589c -4.21  -2.95
iter:   8 13:29:07  -117.082227c -4.88  -3.34
iter:   9 13:29:59  -117.083034c -5.15  -3.36
iter:  10 13:30:52  -117.080954c -5.32  -3.53
iter:  11 13:31:44  -117.080542c -5.47  -3.67
iter:  12 13:32:36  -117.082098c -5.95  -3.81
iter:  13 13:33:28  -117.080696c -6.17  -3.82
iter:  14 13:34:21  -117.080772c -5.97  -3.96
iter:  15 13:35:16  -117.081338c -6.56  -4.18c
iter:  16 13:36:17  -117.080793c -6.75  -3.98
iter:  17 13:37:19  -117.080500c -6.74  -4.22c
iter:  18 13:38:21  -117.080189c -6.88  -4.51c
iter:  19 13:39:23  -117.080480c -7.45c -4.57c

Converged after 19 iterations.

Dipole moment: (-1.807092, 9.477374, 0.134510) |e|*Ang

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

Kinetic:       -196.944351
Potential:      +23.381358
External:        +0.000000
XC:             +60.733947
Entropy (-ST):   -2.215969
Local:           -3.143449
--------------------------
Free energy:   -118.188464
Extrapolated:  -117.080480

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25876    1.34019
  0   307     -0.24920    1.29728
  0   308     -0.22486    1.18276
  0   309     -0.18659    0.99346

  1   306     -0.25100    1.30544
  1   307     -0.21250    1.12240
  1   308     -0.19890    1.05497
  1   309     -0.13949    0.76257


Fermi level: -0.18790

No gap

Forces in eV/Ang:
  0 Pd    0.00403    0.00545   -0.00999
  1 Pd    0.00102    0.00183   -0.03347
  2 Pd   -0.01682   -0.01144   -0.00888
  3 Pd    0.00013   -0.00699   -0.00498
  4 Pd    0.00834    0.00025    0.00289
  5 Au   -0.00325    0.00423    0.00746
  6 Au   -0.00566   -0.01232    0.01205
  7 Au   -0.00555    0.00706   -0.00668
  8 Pd    0.01261    0.00588    0.00370
  9 Pd   -0.00441    0.01203    0.01959
 10 Pd    0.00953   -0.00501   -0.02244
 11 Pd    0.00083   -0.00628   -0.00645
 12 Pd   -0.00260    0.00617   -0.00107
 13 Au    0.00688    0.01504   -0.01378
 14 Pd    0.00772    0.00814    0.01114
 15 Pd   -0.00342   -0.02113    0.00514
 16 Pd   -0.01707    0.01033    0.00617
 17 Au    0.00219    0.00117    0.02560
 18 Au    0.00869    0.00528    0.02465
 19 Pd   -0.00222   -0.01765    0.00899
 20 Pd    0.01646   -0.00850    0.00503
 21 Pd   -0.00419    0.00574   -0.00818
 22 Pd    0.00198   -0.00236   -0.00177
 23 Pd    0.01497   -0.00509   -0.00398
 24 Pd    0.00876    0.00388    0.00332
 25 Pd   -0.01042    0.00247   -0.00303
 26 Pd    0.00629    0.00217   -0.00495
 27 Au    0.00242   -0.01017   -0.00404
 28 Pd   -0.00886   -0.01272    0.00283
 29 Pd   -0.03670    0.00990   -0.02271
 30 Pd    0.00419    0.00085    0.00299
 31 Pd   -0.00881   -0.00490   -0.02107
 32 Pd    0.00268   -0.00059   -0.00861
 33 Pd    0.00027   -0.00278    0.00184
 34 Pd   -0.00160    0.00121   -0.00455
 35 Pd   -0.00889    0.00614    0.00847
 36 Pd    0.00305   -0.00396   -0.00257
 37 Pd    0.01531    0.01032    0.00061
 38 Au    0.00997    0.01453   -0.00440
 39 Pd   -0.00740   -0.00250    0.00789
 40 Pd    0.00039   -0.00626   -0.01543

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.098    20.098   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    113.243   113.243   1.3% ||
Hamiltonian:                                14.830     0.091   0.0% |
 Atomic:                                     2.301     1.210   0.0% |
  XC Correction:                             1.091     1.091   0.0% |
 Calculate atomic Hamiltonians:              8.334     8.334   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 4.039     4.039   0.0% |
LCAO initialization:                        93.636     0.419   0.0% |
 LCAO eigensolver:                           7.099     0.001   0.0% |
  Calculate projections:                     0.065     0.065   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.330     0.330   0.0% |
  Potential matrix:                          6.615     6.615   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              84.204    84.204   1.0% |
 Set positions (LCAO WFS):                   1.914     0.433   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.970     0.970   0.0% |
  ST tci:                                    0.386     0.386   0.0% |
  mktci:                                     0.122     0.122   0.0% |
PWDescriptor:                                0.812     0.812   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                8408.118   168.592   1.9% ||
 Davidson:                                7318.988  1501.060  17.3% |------|
  Apply H:                                 642.380   629.555   7.2% |--|
   HMM T:                                   12.825    12.825   0.1% |
  Subspace diag:                          1240.334     0.036   0.0% |
   calc_h_matrix:                          878.853   219.504   2.5% ||
    Apply H:                               659.349   645.453   7.4% |--|
     HMM T:                                 13.897    13.897   0.2% |
   diagonalize:                             18.528    18.528   0.2% |
   rotate_psi:                             342.916   342.916   3.9% |-|
  calc. matrices:                         2708.094  1408.088  16.2% |-----|
   Apply H:                               1300.007  1273.728  14.7% |-----|
    HMM T:                                  26.278    26.278   0.3% |
  diagonalize:                             546.403   546.403   6.3% |--|
  rotate_psi:                              680.716   680.716   7.8% |--|
 Density:                                  561.593     0.008   0.0% |
  Atomic density matrices:                   1.924     1.924   0.0% |
  Mix:                                     213.852   213.852   2.5% ||
  Multipole moments:                         0.163     0.163   0.0% |
  Pseudo density:                          345.646   345.640   4.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              331.571     1.947   0.0% |
  Atomic:                                   56.420    31.540   0.4% |
   XC Correction:                           24.880    24.880   0.3% |
  Calculate atomic Hamiltonians:           185.416   185.416   2.1% ||
  Communicate:                               0.506     0.506   0.0% |
  Poisson:                                   1.426     1.426   0.0% |
  XC 3D grid:                               85.856    85.856   1.0% |
 Orthonormalize:                            27.373     0.003   0.0% |
  calc_s_matrix:                             4.780     4.780   0.1% |
  inverse-cholesky:                          0.406     0.406   0.0% |
  projections:                              14.682    14.682   0.2% |
  rotate_psi_s:                              7.502     7.502   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      42.956    42.956   0.5% |
-------------------------------------------------------------------
Total:                                              8693.733 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:39:42 2023
