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

User:   lacmarco@node040.cluster
Date:   Mon Mar 27 11:15:22 2023
Arch:   x86_64
Pid:    94064
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: 182.07 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        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    AuPd      Au   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    AuPd      PdAu      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    PdPd      Au   |  
 |   Au        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 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 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 Pd     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 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 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 Au     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 Au     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 Au     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 Au     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 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 11:18:01  -151.063554
iter:   2 11:18:54  -146.650189  -1.31  -1.21
iter:   3 11:19:49  -158.732292  -1.45  -1.25
iter:   4 11:20:44  -136.273540  -1.55  -1.20
iter:   5 11:21:38  -126.689355  -0.64  -1.32
iter:   6 11:22:33  -121.929319  -1.68  -1.67
iter:   7 11:23:27  -120.126614  -2.19  -1.79
iter:   8 11:24:21  -122.587559  -1.83  -1.82
iter:   9 11:25:16  -118.198100  -2.38  -1.82
iter:  10 11:26:11  -117.350724  -2.56  -1.96
iter:  11 11:27:05  -117.382458  -2.58  -2.06
iter:  12 11:27:59  -117.248529c -2.90  -2.15
iter:  13 11:28:54  -117.301046c -3.12  -2.24
iter:  14 11:29:47  -117.036303c -3.01  -2.27
iter:  15 11:30:42  -116.984524  -3.31  -2.46
iter:  16 11:31:37  -116.885296c -3.68  -2.53
iter:  17 11:32:31  -116.877220c -4.23  -2.79
iter:  18 11:33:26  -116.858698c -3.61  -2.84
iter:  19 11:34:21  -116.857850c -4.57  -3.24
iter:  20 11:35:15  -116.861951c -4.98  -3.26
iter:  21 11:36:10  -116.856769c -5.42  -3.20
iter:  22 11:37:06  -116.857348c -5.17  -3.34
iter:  23 11:38:00  -116.856925c -5.37  -3.42
iter:  24 11:38:55  -116.857297c -5.75  -3.57
iter:  25 11:39:49  -116.856105c -5.65  -3.63
iter:  26 11:40:42  -116.855754c -5.96  -3.93
iter:  27 11:41:37  -116.856809c -6.38  -4.06c
iter:  28 11:42:32  -116.855686c -6.26  -3.79
iter:  29 11:43:28  -116.855888c -6.51  -4.15c
iter:  30 11:44:23  -116.855796c -7.08  -4.54c
iter:  31 11:45:20  -116.855873c -7.45c -4.49c

Converged after 31 iterations.

Dipole moment: (-2.556462, -0.020076, 0.237739) |e|*Ang

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

Kinetic:       -179.260028
Potential:       +7.635111
External:        +0.000000
XC:             +58.989652
Entropy (-ST):   -2.255768
Local:           -3.092724
--------------------------
Free energy:   -117.983757
Extrapolated:  -116.855873

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25892    1.33903
  0   307     -0.23508    1.22966
  0   308     -0.19696    1.04318
  0   309     -0.18511    0.98394

  1   306     -0.21605    1.13780
  1   307     -0.20832    1.09966
  1   308     -0.18765    0.99665
  1   309     -0.16921    0.90473


Fermi level: -0.18832

No gap

Forces in eV/Ang:
  0 Pd    0.06466   -0.06350    0.17919
  1 Pd   -0.19345   -0.06168    0.04574
  2 Pd    0.28887   -0.26245   -0.06548
  3 Pd   -0.24537   -0.01752   -0.30277
  4 Pd   -0.14141    0.14100   -0.02228
  5 Pd   -0.27086   -0.09921    0.13594
  6 Pd   -0.02311   -0.14847    0.20599
  7 Pd   -0.12039    0.11624    0.44178
  8 Pd    0.01563    0.01048   -0.21611
  9 Pd   -0.00380    0.01736    0.07795
 10 Pd    0.19922    0.06075    0.03738
 11 Pd   -0.07597    0.06964    0.15548
 12 Pd    0.01210    0.25492   -0.30599
 13 Pd   -0.28771    0.01114   -0.37800
 14 Au    0.01974   -0.18176    0.17985
 15 Au   -0.18083    0.15970   -0.02232
 16 Pd   -0.13873    0.14291    0.32209
 17 Pd    0.00168   -0.10619    0.40730
 18 Pd    0.00264   -0.00436    0.10410
 19 Pd    0.00238   -0.03033    0.10900
 20 Pd    0.00076    0.00089   -1.13606
 21 Pd   -0.06607   -0.19684    0.03531
 22 Au    0.29282   -0.28879   -0.68583
 23 Au   -0.40287   -0.40452   -0.10289
 24 Pd    0.25571   -0.29920   -0.07646
 25 Au    0.17919   -0.00129    0.19063
 26 Pd    0.25391   -0.24969    0.30970
 27 Pd    0.03514   -0.02787    0.36145
 28 Pd    0.11353   -0.00781    0.20098
 29 Pd   -0.01238    0.00611   -0.19178
 30 Pd    0.00497    0.01563   -0.25697
 31 Au   -0.29154    0.29233   -0.69414
 32 Pd    0.06437    0.19088    0.04290
 33 Pd   -0.00486    0.29350   -0.34280
 34 Au    0.39980    0.40803   -0.10552
 35 Au   -0.00107   -0.01975    0.38075
 36 Pd    0.13425    0.26710    0.16055
 37 Pd    0.14493    0.02816    0.45537
 38 Pd   -0.00098    0.00338    0.48427
 39 Pd   -0.00926   -0.00086    0.11497
 40 Pd   -0.00452   -0.01778   -0.22644

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.994675   -0.006350   10.017919    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.974311    1.999279   10.004574    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.017096    1.979203   11.998899    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.969119   -0.001752   11.975170    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974068    0.014100   14.008666    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.966571    1.995526   14.024489    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985898    1.990601   16.036941    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981618    0.011624   16.060520    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989772    0.001048   18.000179    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993277    2.007184   18.029584    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008132    4.016970   10.003738    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.986060    6.023307   10.015548    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989419    6.041834   11.974848    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.964886    4.012008   11.967647    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.990183    3.992719   14.028880    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.975574    6.032312   14.008663    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974337    6.030633   16.048551    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993825    4.000276   16.057073    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988473    4.010459   18.032200    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993894    6.013309   18.032690    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993732    4.010983   19.913631    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.992496   -0.019684   10.003531    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.012044    1.976568    9.931417    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.958817    1.964996   11.995159    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.008333   -0.029920   11.997801    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.017023   -0.000129   14.029957    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.008152    1.980478   14.041865    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002618    2.002661   16.052488    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994115   -0.000781   16.036441    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997866    0.000611   18.002611    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983258    2.007011   17.996092    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.969950    4.040128    9.930586    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.989199    6.035430   10.004290    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998618    6.045692   11.971168    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.022742    4.051698   11.994895    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.998997    4.008920   14.048970    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996186    6.043052   14.026950    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.013596    6.019158   16.061879    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982664    4.011232   16.064769    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.998178    4.010809   18.033287    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982310    6.014564   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 11:46:46  -149.657944  -1.05
iter:   2 11:47:44  -314.968413  -0.14  -1.45
iter:   3 11:48:42  -132.442640  -1.05  -1.02
iter:   4 11:49:39  -120.012592  -1.63  -1.76
iter:   5 11:50:40  -118.206814  -2.35  -2.06
iter:   6 11:51:40  -117.860509  -2.45  -2.23
iter:   7 11:52:40  -117.764039  -2.90  -2.23
iter:   8 11:53:40  -117.386249  -3.44  -2.28
iter:   9 11:54:41  -117.275328  -3.44  -2.52
iter:  10 11:55:41  -117.251340c -3.53  -2.69
iter:  11 11:56:40  -117.245554c -4.13  -2.88
iter:  12 11:57:40  -117.241848c -4.57  -2.97
iter:  13 11:58:40  -117.261356c -4.60  -3.02
iter:  14 11:59:39  -117.242217c -4.42  -2.96
iter:  15 12:00:38  -117.241270c -4.79  -3.15
iter:  16 12:01:39  -117.239417c -5.07  -3.32
iter:  17 12:02:39  -117.238899c -5.08  -3.53
iter:  18 12:03:40  -117.240035c -5.36  -3.70
iter:  19 12:04:40  -117.238776c -5.75  -3.70
iter:  20 12:05:42  -117.240361c -5.85  -3.68
iter:  21 12:06:44  -117.239090c -6.14  -3.71
iter:  22 12:07:46  -117.238933c -6.20  -4.05c
iter:  23 12:08:47  -117.238844c -6.53  -4.16c
iter:  24 12:09:48  -117.238881c -6.81  -4.24c
iter:  25 12:10:47  -117.239019c -6.78  -4.36c
iter:  26 12:11:49  -117.238668c -6.94  -4.47c
iter:  27 12:12:50  -117.239022c -6.94  -4.08c
iter:  28 12:13:50  -117.238967c -7.23  -4.58c
iter:  29 12:14:51  -117.238941c -7.64c -4.73c

Converged after 29 iterations.

Dipole moment: (-1.436633, 1.391541, 0.240344) |e|*Ang

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

Kinetic:       -186.325330
Potential:      +13.713537
External:        +0.000000
XC:             +59.601649
Entropy (-ST):   -2.273708
Local:           -3.091942
--------------------------
Free energy:   -118.375795
Extrapolated:  -117.238941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25419    1.29313
  0   307     -0.23863    1.22051
  0   308     -0.19958    1.02896
  0   309     -0.19198    0.99093

  1   306     -0.23452    1.20088
  1   307     -0.21426    1.10200
  1   308     -0.18891    0.97560
  1   309     -0.16303    0.84740


Fermi level: -0.19379

No gap

Forces in eV/Ang:
  0 Pd    0.04198   -0.03974   -0.10940
  1 Pd   -0.08991   -0.02912   -0.13566
  2 Pd   -0.09675   -0.01134   -0.04246
  3 Pd   -0.04189   -0.09047    0.02655
  4 Pd    0.02449   -0.00621    0.07949
  5 Pd    0.00894   -0.06622    0.13539
  6 Pd    0.01958   -0.00413    0.14448
  7 Pd    0.00643   -0.01792    0.12791
  8 Pd   -0.00853    0.01478    0.05359
  9 Pd   -0.01967   -0.12457    0.07317
 10 Pd    0.05715   -0.00424   -0.09246
 11 Pd   -0.07816    0.07765   -0.05229
 12 Pd    0.08668    0.04551    0.02159
 13 Pd    0.05439    0.04312   -0.00537
 14 Au    0.00588    0.04444    0.15389
 15 Au   -0.01362    0.03223    0.07943
 16 Pd    0.04104   -0.01685    0.06561
 17 Pd   -0.03572    0.03251    0.13664
 18 Pd   -0.12907   -0.01090    0.04471
 19 Pd   -0.01398    0.12321    0.03606
 20 Pd   -0.00325   -0.00481   -0.61187
 21 Pd   -0.00090   -0.06048   -0.09408
 22 Au    0.00243   -0.00080   -0.17038
 23 Au    0.19833    0.19538   -0.09795
 24 Pd    0.00544    0.08842   -0.04661
 25 Au   -0.06731   -0.02426    0.14555
 26 Pd   -0.02836    0.04357   -0.03217
 27 Pd   -0.02122   -0.02334    0.09813
 28 Pd    0.02383   -0.00105    0.11211
 29 Pd    0.00575    0.01114    0.00904
 30 Pd    0.02322   -0.01981   -0.01976
 31 Au    0.02547   -0.01938   -0.22721
 32 Pd    0.02634    0.08807   -0.14031
 33 Pd   -0.03695   -0.05403    0.02196
 34 Au   -0.19838   -0.19260   -0.08874
 35 Au    0.04245   -0.02337   -0.08261
 36 Pd    0.05799   -0.02400    0.13110
 37 Pd   -0.05787    0.01817    0.09759
 38 Pd    0.04671    0.00234    0.15227
 39 Pd    0.12928   -0.00829    0.09258
 40 Pd    0.01575    0.01785    0.04164

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000816   -0.012208   10.008703    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.960087    1.994691    9.989702    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.011491    1.972763   11.992686    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.959463   -0.012608   11.972347    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974154    0.016130   14.017469    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.962323    1.985895   14.042876    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987722    1.987223   16.057751    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980016    0.011811   16.084007    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989086    0.002971   18.002189    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990917    1.993046   18.039609    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.018662    4.017663    9.993722    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.975494    6.033690   10.012506    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999729    6.052099   11.971385    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.965591    4.017237   11.959646    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.991252    3.994336   14.050273    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.970461    6.039175   14.017458    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976399    6.031464   16.062461    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989706    4.001982   16.080901    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.973525    4.009108   18.039428    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992316    6.027035   18.039008    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993369    4.010442   19.820352    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.991102   -0.030554    9.993287    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.018041    1.970839    9.898231    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.974003    1.979807   11.981768    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.013956   -0.025484   11.990892    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.012698   -0.002974   14.050593    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.009813    1.980668   14.044171    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.000838    1.999404   16.070946    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.999099   -0.001055   16.053392    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.998292    0.002024   17.999918    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.986053    2.005014   17.988780    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.967220    4.043581    9.890633    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.993516    6.049391    9.988821    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.994229    6.045142   11.967029    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.007490    4.037280   11.982523    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.003909    4.005818   14.046802    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.005545    6.045476   14.045318    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.009699    6.021819   16.082108    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.988073    4.011570   16.091916    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.013020    4.009828   18.046290    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984052    6.016292   17.999565    ( 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 12:16:21  -132.366950  -1.63
iter:   2 12:17:16  -223.447368  -0.73  -1.64
iter:   3 12:18:24  -126.251870  -1.44  -1.20
iter:   4 12:19:25  -118.231260  -1.96  -1.91
iter:   5 12:20:26  -117.653901  -2.79  -2.33
iter:   6 12:21:25  -117.607271  -3.10  -2.47
iter:   7 12:22:25  -117.400490c -3.50  -2.42
iter:   8 12:23:24  -117.390183c -3.75  -2.74
iter:   9 12:24:25  -117.357128c -4.18  -2.73
iter:  10 12:25:26  -117.341795c -4.20  -2.90
iter:  11 12:26:27  -117.335144c -4.56  -3.08
iter:  12 12:27:26  -117.336474c -5.03  -3.26
iter:  13 12:28:27  -117.333938c -4.93  -3.28
iter:  14 12:29:28  -117.336514c -5.22  -3.27
iter:  15 12:30:28  -117.332439c -5.08  -3.39
iter:  16 12:31:27  -117.332050c -5.71  -3.46
iter:  17 12:32:28  -117.331821c -5.53  -3.54
iter:  18 12:33:29  -117.331954c -5.93  -3.85
iter:  19 12:34:32  -117.332585c -5.98  -3.94
iter:  20 12:35:34  -117.331239c -5.96  -3.87
iter:  21 12:36:35  -117.331653c -6.49  -3.94
iter:  22 12:37:35  -117.331451c -6.98  -4.42c
iter:  23 12:38:36  -117.331524c -7.20  -4.45c
iter:  24 12:39:35  -117.331603c -7.33  -4.61c
iter:  25 12:40:36  -117.331597c -7.38  -4.68c
iter:  26 12:41:35  -117.331650c -7.83c -4.79c

Converged after 26 iterations.

Dipole moment: (-1.040586, 2.344685, 0.232511) |e|*Ang

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

Kinetic:       -190.091849
Potential:      +16.826176
External:        +0.000000
XC:             +60.161943
Entropy (-ST):   -2.271402
Local:           -3.092219
--------------------------
Free energy:   -118.467351
Extrapolated:  -117.331650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26079    1.28784
  0   307     -0.24269    1.20285
  0   308     -0.20709    1.02772
  0   309     -0.19940    0.98926

  1   306     -0.24796    1.22796
  1   307     -0.22149    1.09940
  1   308     -0.19472    0.96588
  1   309     -0.16524    0.82045


Fermi level: -0.20155

No gap

Forces in eV/Ang:
  0 Pd    0.00317   -0.00145   -0.13956
  1 Pd   -0.00294   -0.02673   -0.04971
  2 Pd   -0.04470    0.07296    0.00272
  3 Pd    0.12134    0.09862    0.06791
  4 Pd    0.00170    0.00658    0.07780
  5 Pd    0.05303   -0.00176    0.01385
  6 Pd    0.00933    0.02060    0.03203
  7 Pd    0.00077   -0.03078    0.02671
  8 Pd   -0.02916   -0.00541    0.14309
  9 Pd   -0.00497   -0.16935    0.00082
 10 Pd   -0.01935    0.00734   -0.03651
 11 Pd   -0.01132    0.01559   -0.10318
 12 Pd   -0.09657   -0.12329    0.07180
 13 Pd    0.04495   -0.02837    0.03753
 14 Au   -0.02130    0.00758   -0.02181
 15 Au    0.04292   -0.05258    0.09141
 16 Pd    0.05013   -0.01089    0.03698
 17 Pd    0.04317    0.02329    0.06831
 18 Pd   -0.16979    0.00010   -0.00943
 19 Pd   -0.01689    0.17450   -0.02329
 20 Pd   -0.01207   -0.00203   -0.13267
 21 Pd   -0.01159    0.01110   -0.03699
 22 Au   -0.00376    0.00411   -0.12526
 23 Au    0.00063   -0.00565   -0.07479
 24 Pd   -0.07419    0.04353    0.00610
 25 Au   -0.00904    0.03066   -0.02414
 26 Pd   -0.02816    0.02360    0.01996
 27 Pd   -0.01199    0.05022   -0.00532
 28 Pd   -0.00275    0.00788    0.00753
 29 Pd    0.03385    0.00805    0.10513
 30 Pd    0.00752   -0.04592    0.09328
 31 Au    0.00368    0.00315   -0.13466
 32 Pd    0.02171    0.00122   -0.05233
 33 Pd    0.03057   -0.04687    0.03720
 34 Au    0.00718    0.00020   -0.07988
 35 Au   -0.02304    0.02042    0.04292
 36 Pd   -0.00035   -0.05221    0.01115
 37 Pd   -0.04166   -0.06162   -0.01225
 38 Pd   -0.02840   -0.00184   -0.01759
 39 Pd    0.18202   -0.00800   -0.01991
 40 Pd    0.01356    0.04420    0.11885

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.003891   -0.014951    9.988637    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.953237    1.989179    9.978209    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.005636    1.978027   11.990334    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.969871   -0.004034   11.978013    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973462    0.018652   14.030508    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.965774    1.981497   14.052260    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989430    1.987646   16.070816    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.978730    0.008704   16.098934    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985200    0.003047   18.019836    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.989394    1.966289   18.043888    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.021344    4.019261    9.985636    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.969684    6.039939    9.999198    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.991185    6.041724   11.977295    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.969699    4.015579   11.959027    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.989041    3.994689   14.056472    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.972899    6.035996   14.032239    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982657    6.031321   16.074418    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993753    4.004885   16.101058    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.946318    4.008600   18.041546    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989590    6.054217   18.039048    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.991693    4.009990   19.761773    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.988668   -0.034403    9.985043    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.021693    1.967356    9.865507    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.976941    1.981791   11.966610    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.008192   -0.020274   11.988647    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.011153   -0.000087   14.056288    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.008495    1.982103   14.049630    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998885    2.004473   16.079398    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.001320   -0.000196   16.061875    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.002707    0.003612   18.011143    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.988069    1.998501   17.996368    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.964758    4.047189    9.854180    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.998302    6.055907    9.976755    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.996517    6.040883   11.968012    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.005509    4.034762   11.967067    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.002738    4.007176   14.054047    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.009806    6.041440   14.054513    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003900    6.015074   16.090940    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.986398    4.011480   16.102778    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.041714    4.008439   18.049242    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.986396    6.022472   18.013454    ( 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 12:43:03  -124.789564  -1.93
iter:   2 12:44:01  -181.627297  -1.09  -1.81
iter:   3 12:45:02  -122.940205  -1.75  -1.34
iter:   4 12:46:01  -117.663716  -2.19  -1.97
iter:   5 12:47:02  -117.478208  -3.14  -2.51
iter:   6 12:48:03  -117.524177c -3.52  -2.68
iter:   7 12:49:04  -117.407597c -3.93  -2.56
iter:   8 12:50:04  -117.404401c -4.14  -2.93
iter:   9 12:51:04  -117.387352c -4.32  -2.90
iter:  10 12:52:04  -117.379604c -4.50  -3.10
iter:  11 12:53:04  -117.377697c -5.20  -3.33
iter:  12 12:54:03  -117.381465c -5.38  -3.45
iter:  13 12:55:02  -117.376453c -5.20  -3.36
iter:  14 12:56:01  -117.377638c -5.60  -3.58
iter:  15 12:57:00  -117.376160c -6.04  -3.75
iter:  16 12:58:00  -117.375978c -5.99  -3.70
iter:  17 12:59:00  -117.376141c -5.90  -3.87
iter:  18 13:00:00  -117.375974c -6.51  -4.08c
iter:  19 13:00:59  -117.376406c -6.42  -4.16c
iter:  20 13:01:58  -117.375820c -6.55  -4.07c
iter:  21 13:02:57  -117.376093c -7.19  -4.40c
iter:  22 13:03:54  -117.375886c -7.14  -4.38c
iter:  23 13:04:53  -117.375871c -7.28  -4.54c
iter:  24 13:05:51  -117.375934c -7.59c -4.70c

Converged after 24 iterations.

Dipole moment: (-0.742411, 1.783023, 0.222367) |e|*Ang

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

Kinetic:       -194.664923
Potential:      +20.601361
External:        +0.000000
XC:             +60.922119
Entropy (-ST):   -2.261622
Local:           -3.103680
--------------------------
Free energy:   -118.506745
Extrapolated:  -117.375934

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27113    1.28843
  0   307     -0.25054    1.19154
  0   308     -0.21936    1.03800
  0   309     -0.20744    0.97844

  1   306     -0.25733    1.22400
  1   307     -0.23292    1.10544
  1   308     -0.20422    0.96236
  1   309     -0.17101    0.79906


Fermi level: -0.21176

No gap

Forces in eV/Ang:
  0 Pd    0.00046   -0.00352   -0.00198
  1 Pd    0.01516   -0.00141   -0.01385
  2 Pd   -0.01735    0.01068   -0.00536
  3 Pd   -0.00906    0.00084    0.03862
  4 Pd    0.01063   -0.01066   -0.00681
  5 Pd    0.02256    0.04667   -0.01368
  6 Pd    0.00623    0.02638   -0.01785
  7 Pd    0.02001    0.00047   -0.06470
  8 Pd   -0.05374   -0.00570    0.12715
  9 Pd    0.00517   -0.07563   -0.01432
 10 Pd   -0.01214    0.00498   -0.02236
 11 Pd    0.00397   -0.00356   -0.00694
 12 Pd   -0.00100    0.00824    0.03958
 13 Pd    0.04584   -0.01440    0.00316
 14 Au    0.00861   -0.02859   -0.02344
 15 Au    0.00694   -0.01782   -0.01107
 16 Pd   -0.01372   -0.01055    0.01217
 17 Pd   -0.00032   -0.01990    0.07936
 18 Pd   -0.07865    0.00156   -0.01950
 19 Pd   -0.00089    0.07555    0.00544
 20 Pd   -0.00473    0.00627    0.04656
 21 Pd   -0.00489    0.00971   -0.02100
 22 Au   -0.01118    0.00666   -0.04454
 23 Au    0.01186    0.04184   -0.04245
 24 Pd   -0.00775    0.01835   -0.00389
 25 Au    0.02912    0.00503   -0.02484
 26 Pd   -0.03219    0.03071   -0.00376
 27 Pd    0.00347   -0.00080   -0.01986
 28 Pd   -0.03357   -0.01832   -0.01336
 29 Pd    0.05944   -0.00197    0.08339
 30 Pd   -0.00559   -0.05849    0.10316
 31 Au   -0.00813    0.00867   -0.02380
 32 Pd    0.00133   -0.01222   -0.01449
 33 Pd    0.01140   -0.04524   -0.00019
 34 Au   -0.03797   -0.01426   -0.04255
 35 Au    0.00441   -0.01943   -0.02150
 36 Pd   -0.03870   -0.01811   -0.01657
 37 Pd    0.03376    0.01308   -0.01341
 38 Pd   -0.00746    0.00962   -0.09663
 39 Pd    0.08714   -0.00416   -0.01095
 40 Pd   -0.00124    0.06006    0.08690

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005272   -0.016627    9.983325    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.952124    1.987240    9.972650    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002118    1.979634   11.988479    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.969889   -0.002834   11.983548    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974425    0.018277   14.033309    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.968660    1.985575   14.054378    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.990735    1.990619   16.073568    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980675    0.008273   16.096696    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977311    0.002498   18.040161    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.989516    1.949195   18.043966    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.021599    4.020443    9.980136    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.967871    6.041881    9.995258    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989917    6.041674   11.982953    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.976116    4.013766   11.957960    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.989765    3.990861   14.056907    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.973622    6.033791   14.034891    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982239    6.030251   16.080467    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994325    4.002920   16.118658    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.928637    4.008569   18.040278    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.988722    6.071343   18.040466    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.990665    4.010656   19.744706    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.987237   -0.035265    9.979660    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.022107    1.966424    9.848246    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.979626    1.988105   11.956342    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.006770   -0.016886   11.986932    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.014553    0.001005   14.056385    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.004619    1.985970   14.051163    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998805    2.005234   16.080919    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.998091   -0.002405   16.063831    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.011442    0.003849   18.023981    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.988044    1.989284   18.010435    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.962379    4.049961    9.838188    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.000046    6.057298    9.970929    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998166    6.034532   11.967254    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.999653    4.031934   11.956792    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.003427    4.004690   14.053470    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.006773    6.038844   14.056255    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.006885    6.015468   16.093699    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.985472    4.012738   16.095831    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.060819    4.007499   18.049754    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.986908    6.031790   18.027547    ( 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 13:07:19  -117.968366  -2.55
iter:   2 13:08:35  -126.211104  -2.20  -2.34
iter:   3 13:09:35  -117.633231  -2.60  -1.79
iter:   4 13:10:36  -117.402872  -3.32  -2.58
iter:   5 13:11:37  -117.402202c -4.26  -3.13
iter:   6 13:12:36  -117.396356c -4.62  -3.15
iter:   7 13:13:36  -117.395531c -4.88  -3.33
iter:   8 13:14:38  -117.392209c -5.06  -3.41
iter:   9 13:15:38  -117.392988c -5.71  -3.52
iter:  10 13:16:34  -117.392512c -5.88  -3.63
iter:  11 13:17:40  -117.392321c -5.63  -3.73
iter:  12 13:18:42  -117.392401c -6.01  -3.89
iter:  13 13:19:55  -117.392176c -6.19  -4.01c
iter:  14 13:20:55  -117.392286c -6.37  -4.17c
iter:  15 13:21:54  -117.391738c -6.81  -4.27c
iter:  16 13:22:53  -117.392098c -6.72  -4.06c
iter:  17 13:23:53  -117.392054c -7.13  -4.46c
iter:  18 13:24:52  -117.392009c -7.36  -4.56c
iter:  19 13:25:59  -117.392031c -7.41c -4.65c

Converged after 19 iterations.

Dipole moment: (-0.548094, 1.793732, 0.216666) |e|*Ang

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

Kinetic:       -197.711295
Potential:      +23.110826
External:        +0.000000
XC:             +61.445634
Entropy (-ST):   -2.255349
Local:           -3.109523
--------------------------
Free energy:   -118.519706
Extrapolated:  -117.392031

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27736    1.29044
  0   307     -0.25601    1.18997
  0   308     -0.22691    1.04679
  0   309     -0.21196    0.97207

  1   306     -0.26332    1.22495
  1   307     -0.24059    1.11470
  1   308     -0.20996    0.96206
  1   309     -0.17497    0.79027


Fermi level: -0.21755

No gap

Forces in eV/Ang:
  0 Pd   -0.00293    0.00069    0.03408
  1 Pd    0.01149   -0.00063    0.00983
  2 Pd   -0.00255    0.00528   -0.01295
  3 Pd    0.00470    0.00395    0.00637
  4 Pd   -0.01287    0.00551   -0.00623
  5 Pd    0.01655    0.02473   -0.02777
  6 Pd   -0.02647   -0.03021    0.00211
  7 Pd   -0.00136    0.00060   -0.03888
  8 Pd   -0.02784    0.00383    0.03285
  9 Pd    0.00637   -0.00440    0.01020
 10 Pd   -0.00410    0.00771    0.01123
 11 Pd    0.00343   -0.00516    0.02756
 12 Pd   -0.00449   -0.00583    0.00629
 13 Pd   -0.00526   -0.00116   -0.01497
 14 Au    0.01441    0.00578   -0.03772
 15 Au    0.01199   -0.03133   -0.00051
 16 Pd   -0.02091    0.01318   -0.00162
 17 Pd    0.00585    0.00707    0.04356
 18 Pd   -0.01124   -0.00092    0.00731
 19 Pd    0.01013    0.00549    0.01402
 20 Pd   -0.00022    0.00166    0.02670
 21 Pd   -0.00627    0.00494    0.01260
 22 Au   -0.00526    0.00097   -0.00941
 23 Au   -0.00431   -0.01639   -0.02290
 24 Pd   -0.00374    0.00430   -0.01134
 25 Au    0.00365    0.00762   -0.05491
 26 Pd   -0.00130   -0.00233   -0.01831
 27 Pd    0.02099   -0.02098    0.00755
 28 Pd    0.01232    0.00732   -0.00400
 29 Pd    0.02918   -0.00176    0.03837
 30 Pd   -0.00265   -0.02405    0.03358
 31 Au   -0.00996    0.00971   -0.00362
 32 Pd    0.00129   -0.00966    0.01111
 33 Pd   -0.00023    0.00451   -0.01572
 34 Au    0.01702    0.00441   -0.02021
 35 Au   -0.02385    0.00102   -0.00392
 36 Pd   -0.00739   -0.01162   -0.04264
 37 Pd    0.01524    0.01427    0.00088
 38 Pd    0.00023   -0.00080   -0.03195
 39 Pd    0.01006    0.00050    0.00714
 40 Pd   -0.00441    0.02358    0.03814

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005314   -0.016986    9.985825    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.953028    1.986644    9.972227    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000635    1.980761   11.986382    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.970668   -0.002231   11.985642    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973108    0.018871   14.033546    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.971450    1.989126   14.051834    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987761    1.987423   16.074944    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980891    0.008103   16.091959    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.972337    0.002924   18.048447    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990243    1.944709   18.045538    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.021278    4.021607    9.980106    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.967651    6.041917    9.997510    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989225    6.040756   11.985050    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.976959    4.013400   11.956036    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.991658    3.991139   14.052798    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.975333    6.029455   14.035853    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.979869    6.031594   16.081634    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995126    4.003668   16.127848    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.923176    4.008406   18.041109    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989735    6.075981   18.042534    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.990412    4.010956   19.742432    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986179   -0.034983    9.979814    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.021479    1.966434    9.843143    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.980413    1.987989   11.951109    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.005842   -0.015243   11.985055    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.015285    0.002132   14.050029    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.003552    1.986629   14.049020    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001292    2.002787   16.082453    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.999138   -0.001859   16.064111    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.016732    0.003735   18.031365    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.987821    1.984463   18.017298    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.960873    4.051546    9.833779    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.000666    6.056660    9.970594    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998359    6.033601   11.965394    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.999922    4.031159   11.951919    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.000676    4.004345   14.052604    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.005528    6.036664   14.051760    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.008950    6.017228   16.094582    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.985451    4.012863   16.091111    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.066416    4.007343   18.051037    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.986546    6.036558   18.035294    ( 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 13:27:36  -117.700813  -3.17
iter:   2 13:28:44  -124.636382  -2.30  -2.42
iter:   3 13:29:50  -117.706234  -2.77  -1.84
iter:   4 13:30:48  -117.410661  -3.44  -2.53
iter:   5 13:31:37  -117.398400c -4.23  -3.20
iter:   6 13:32:25  -117.398494c -5.04  -3.33
iter:   7 13:33:15  -117.396411c -5.50  -3.61
iter:   8 13:34:13  -117.396048c -5.51  -3.67
iter:   9 13:35:13  -117.395811c -6.03  -3.86
iter:  10 13:36:05  -117.396093c -6.15  -3.90
iter:  11 13:37:02  -117.396493c -6.33  -4.15c
iter:  12 13:37:51  -117.395950c -6.83  -4.14c
iter:  13 13:38:48  -117.396597c -6.69  -4.10c
iter:  14 13:39:48  -117.396356c -6.83  -4.21c
iter:  15 13:40:47  -117.396290c -7.02  -4.43c
iter:  16 13:41:42  -117.396100c -7.32  -4.49c
iter:  17 13:42:40  -117.396018c -7.49c -4.56c

Converged after 17 iterations.

Dipole moment: (-0.459514, 1.581711, 0.214857) |e|*Ang

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

Kinetic:       -198.784335
Potential:      +23.990095
External:        +0.000000
XC:             +61.633750
Entropy (-ST):   -2.254168
Local:           -3.108444
--------------------------
Free energy:   -118.523102
Extrapolated:  -117.396018

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27942    1.28857
  0   307     -0.25908    1.19285
  0   308     -0.23008    1.05027
  0   309     -0.21399    0.96986

  1   306     -0.26617    1.22673
  1   307     -0.24419    1.12030
  1   308     -0.21293    0.96456
  1   309     -0.17756    0.79087


Fermi level: -0.22002

No gap

Forces in eV/Ang:
  0 Pd    0.00025   -0.00052    0.02268
  1 Pd   -0.00163   -0.00151   -0.00063
  2 Pd    0.01060   -0.00450   -0.00808
  3 Pd   -0.01140   -0.00424   -0.00192
  4 Pd    0.00026   -0.00007   -0.02101
  5 Pd   -0.00683    0.00838   -0.00571
  6 Pd   -0.00097   -0.00154   -0.00653
  7 Pd   -0.00137    0.00364    0.00154
  8 Pd    0.00474   -0.00142    0.00623
  9 Pd    0.00240    0.00081    0.00806
 10 Pd    0.00629    0.00518   -0.00333
 11 Pd   -0.00270    0.00205    0.01529
 12 Pd    0.00499    0.00915   -0.00639
 13 Pd   -0.00654   -0.00156   -0.01740
 14 Au    0.00865   -0.00843   -0.00013
 15 Au    0.00177   -0.00088    0.00003
 16 Pd   -0.01098    0.00701   -0.00202
 17 Pd   -0.00444   -0.00477    0.00788
 18 Pd    0.00132   -0.00163    0.01129
 19 Pd    0.00425    0.00308    0.01057
 20 Pd    0.00073   -0.00015    0.01167
 21 Pd   -0.00489   -0.00689   -0.00231
 22 Au    0.00031   -0.00165   -0.00988
 23 Au   -0.00327    0.00147   -0.00962
 24 Pd    0.00809   -0.00846   -0.01211
 25 Au    0.00401   -0.00578   -0.01837
 26 Pd    0.00440    0.00272   -0.01562
 27 Pd    0.00921   -0.01170    0.00193
 28 Pd   -0.00623   -0.00649   -0.01640
 29 Pd    0.00082   -0.00267    0.01515
 30 Pd   -0.00281    0.00547    0.01611
 31 Au   -0.00784    0.00805   -0.00548
 32 Pd    0.00135    0.00140    0.00144
 33 Pd   -0.00096    0.00382   -0.01381
 34 Au    0.00122    0.00147   -0.00261
 35 Au   -0.00394   -0.00536    0.00191
 36 Pd   -0.00636    0.00395   -0.02310
 37 Pd    0.01528    0.01527   -0.00065
 38 Pd    0.00098   -0.00172    0.00571
 39 Pd   -0.00064    0.00067    0.01062
 40 Pd   -0.00305   -0.00229    0.01307

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.076    23.076   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    120.279   120.279   1.4% ||
Hamiltonian:                                17.946     0.097   0.0% |
 Atomic:                                     4.794     3.920   0.0% |
  XC Correction:                             0.875     0.875   0.0% |
 Calculate atomic Hamiltonians:              9.097     9.097   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 3.891     3.891   0.0% |
LCAO initialization:                        84.090     0.400   0.0% |
 LCAO eigensolver:                           5.794     0.003   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.306     0.306   0.0% |
  Potential matrix:                          5.357     5.357   0.1% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                              76.598    76.598   0.9% |
 Set positions (LCAO WFS):                   1.298     0.258   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.735     0.735   0.0% |
  ST tci:                                    0.234     0.234   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                0.634     0.634   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                                8570.581   526.976   6.0% |-|
 Davidson:                                6987.372  1420.643  16.0% |-----|
  Apply H:                                 730.530   714.719   8.1% |--|
   HMM T:                                   15.811    15.811   0.2% |
  Subspace diag:                          1186.234     0.053   0.0% |
   calc_h_matrix:                          884.299   166.632   1.9% ||
    Apply H:                               717.667   700.873   7.9% |--|
     HMM T:                                 16.794    16.794   0.2% |
   diagonalize:                             33.398    33.398   0.4% |
   rotate_psi:                             268.484   268.484   3.0% ||
  calc. matrices:                         2514.777  1075.674  12.1% |----|
   Apply H:                               1439.103  1407.981  15.9% |-----|
    HMM T:                                  31.122    31.122   0.4% |
  diagonalize:                             643.329   643.329   7.3% |--|
  rotate_psi:                              491.857   491.857   5.6% |-|
 Density:                                  664.052     0.010   0.0% |
  Atomic density matrices:                   2.306     2.306   0.0% |
  Mix:                                     265.430   265.430   3.0% ||
  Multipole moments:                         0.130     0.130   0.0% |
  Pseudo density:                          396.176   396.165   4.5% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              367.891     2.286   0.0% |
  Atomic:                                   61.587    41.288   0.5% |
   XC Correction:                           20.299    20.299   0.2% |
  Calculate atomic Hamiltonians:           211.155   211.155   2.4% ||
  Communicate:                               0.116     0.116   0.0% |
  Poisson:                                   1.544     1.544   0.0% |
  XC 3D grid:                               91.202    91.202   1.0% |
 Orthonormalize:                            24.289     0.004   0.0% |
  calc_s_matrix:                             3.347     3.347   0.0% |
  inverse-cholesky:                          0.567     0.567   0.0% |
  projections:                              14.699    14.699   0.2% |
  rotate_psi_s:                              5.673     5.673   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      39.806    39.806   0.4% |
-------------------------------------------------------------------
Total:                                              8856.454 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 13:42:58 2023
