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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 11:15:26 2023
Arch:   x86_64
Pid:    69461
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: 182.36 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   |  
 |    |                   |  
 |   Au     Pd Pd     Pd  |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Au  |  
 |    |                   |  
 |    AuPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    AuPd      Au   |  
 |   Pd        Au         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 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 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 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     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 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 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 11:22:10  -154.412653
iter:   2 11:23:41  -147.532575  -1.22  -1.19
iter:   3 11:24:58  -148.800690  -1.57  -1.25
iter:   4 11:26:00  -146.200023  -1.38  -1.24
iter:   5 11:27:00  -134.091511  -0.81  -1.28
iter:   6 11:27:58  -129.336285  -1.14  -1.51
iter:   7 11:28:52  -122.144603  -1.81  -1.74
iter:   8 11:29:40  -119.510277  -1.93  -1.82
iter:   9 11:30:36  -118.967404  -2.12  -1.93
iter:  10 11:31:33  -119.230984  -2.59  -2.07
iter:  11 11:32:18  -118.683459  -3.03  -2.09
iter:  12 11:33:16  -118.435755  -3.08  -2.16
iter:  13 11:34:14  -118.386611c -3.00  -2.25
iter:  14 11:35:09  -118.282751c -2.98  -2.32
iter:  15 11:35:56  -118.243467c -3.55  -2.48
iter:  16 11:36:53  -118.280059c -3.99  -2.58
iter:  17 11:37:50  -118.241738c -3.74  -2.55
iter:  18 11:38:34  -118.210718c -3.89  -2.68
iter:  19 11:39:33  -118.208615c -4.23  -2.88
iter:  20 11:40:32  -118.204080c -4.21  -2.97
iter:  21 11:41:28  -118.202184c -4.95  -3.14
iter:  22 11:42:14  -118.205223c -4.97  -3.25
iter:  23 11:43:13  -118.200732c -4.96  -3.27
iter:  24 11:44:12  -118.201093c -5.67  -3.58
iter:  25 11:44:57  -118.200773c -6.19  -3.65
iter:  26 11:45:55  -118.200146c -5.68  -3.73
iter:  27 11:46:54  -118.200044c -6.25  -4.06c
iter:  28 11:47:51  -118.200161c -6.75  -4.16c
iter:  29 11:48:36  -118.199930c -6.84  -4.23c
iter:  30 11:49:35  -118.200121c -6.85  -4.16c
iter:  31 11:50:33  -118.200117c -7.80c -4.45c

Converged after 31 iterations.

Dipole moment: (-3.255912, 0.055177, 0.236522) |e|*Ang

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

Kinetic:       -193.590095
Potential:      +17.114305
External:        +0.000000
XC:             +62.487035
Entropy (-ST):   -2.331628
Local:           -3.045547
--------------------------
Free energy:   -119.365931
Extrapolated:  -118.200117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30650    1.40436
  0   307     -0.28415    1.30690
  0   308     -0.24456    1.11862
  0   309     -0.21913    0.99203

  1   306     -0.24680    1.12961
  1   307     -0.23389    1.06572
  1   308     -0.20920    0.94244
  1   309     -0.16820    0.74325


Fermi level: -0.22073

No gap

Forces in eV/Ang:
  0 Pd   -0.17587   -0.00331    0.15768
  1 Au    0.01068   -0.24136   -0.36178
  2 Pd   -0.04029   -0.29267    0.20900
  3 Pd   -0.12078    0.12546    0.22979
  4 Pd    0.00963   -0.00302   -0.00175
  5 Pd    0.00760    0.03376    0.03125
  6 Pd    0.11905   -0.02861   -0.11749
  7 Pd   -0.17038   -0.00677   -0.00380
  8 Pd    0.12188   -0.09484   -0.18968
  9 Pd   -0.08648    0.12636    0.10277
 10 Au   -0.07140    0.00818   -0.52275
 11 Au   -0.17938    0.23685   -0.52702
 12 Pd   -0.03176    0.29691    0.20461
 13 Pd   -0.13449   -0.12435    0.39691
 14 Pd    0.15046    0.00036    0.20286
 15 Pd   -0.12505   -0.03005    0.21168
 16 Pd   -0.02933    0.03294    0.03418
 17 Pd   -0.00475    0.00830   -0.01156
 18 Pd    0.10116    0.07834    0.08581
 19 Pd   -0.07934   -0.10440    0.08964
 20 Pd    0.00053   -0.00325   -1.12786
 21 Pd    0.15855    0.13029    0.02845
 22 Pd   -0.00922   -0.28463    0.01818
 23 Pd    0.03846   -0.29047    0.20742
 24 Pd    0.13256    0.12651   -0.02984
 25 Pd   -0.00890    0.13249    0.12661
 26 Pd   -0.00854   -0.11860    0.14024
 27 Pd   -0.11116    0.11569   -0.21709
 28 Pd    0.15132   -0.14890   -0.21763
 29 Au   -0.12807   -0.11980    0.32006
 30 Au    0.11780    0.12686    0.32040
 31 Au    0.07086   -0.18530   -0.70517
 32 Pd    0.11774    0.26072   -0.11528
 33 Au    0.05135    0.40269    0.25273
 34 Au    0.18149   -0.16861    0.26807
 35 Pd   -0.13979   -0.12180    0.30733
 36 Pd    0.11652    0.11160    0.27730
 37 Pd    0.03150   -0.12526   -0.06774
 38 Pd    0.00557    0.17884    0.04607
 39 Pd   -0.12081    0.08311    0.09340
 40 Pd    0.09182   -0.12026   -0.19952

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.970622   -0.000331   10.015768    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.994725    1.981312    9.963822    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.984180    1.976180   12.026347    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981579    0.012546   12.028426    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989172   -0.000302   14.010720    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994417    2.008823   14.014020    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.000114    2.002586   16.004594    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.976619   -0.000677   16.015962    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.000397   -0.009484   18.002821    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985009    2.018083   18.032066    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.981069    4.011713    9.947725    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.975719    6.040027    9.947298    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.985034    6.046033   12.025909    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980207    3.998460   12.045138    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003255    4.010931   14.031181    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981151    6.013337   14.032063    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985276    6.019636   16.019761    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993182    4.011725   16.015187    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.998325    4.018729   18.030371    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985723    6.005903   18.030754    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993709    4.010570   19.914451    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.014959    0.013029   10.002845    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.981839    1.976984   10.001818    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.002950    1.976401   12.026189    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.996017    0.012651   12.002464    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998214    0.013249   14.023556    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981908    1.993588   14.024918    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.987988    2.017016   15.994633    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.997893   -0.014890   15.994579    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.986297   -0.011980   18.053796    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.994542    2.018133   18.053829    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.006190    3.992364    9.929483    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.994536    6.042414    9.988472    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.004239    6.056611   12.030721    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.000910    3.994034   12.032255    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.985124    3.998714   14.041628    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.994414    6.027503   14.038624    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002253    6.003816   16.009568    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983319    4.028778   16.020949    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.987023    4.019206   18.031129    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.991944    6.004316   18.001838    ( 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 11:52:05  -137.847598  -1.27
iter:   2 11:53:03  -220.897022  -0.69  -1.59
iter:   3 11:53:59  -128.765319  -1.41  -1.21
iter:   4 11:54:47  -119.409527  -1.87  -1.80
iter:   5 11:55:45  -118.713594  -2.49  -2.25
iter:   6 11:56:44  -118.620691  -3.28  -2.44
iter:   7 11:57:31  -118.597649c -3.30  -2.53
iter:   8 11:58:28  -118.590668c -3.72  -2.60
iter:   9 11:59:26  -118.527932c -3.80  -2.61
iter:  10 12:00:26  -118.504845c -4.00  -2.83
iter:  11 12:01:14  -118.501495c -4.47  -3.01
iter:  12 12:02:10  -118.499242c -4.67  -3.11
iter:  13 12:03:07  -118.499142c -4.80  -3.17
iter:  14 12:04:06  -118.499496c -4.92  -3.32
iter:  15 12:04:52  -118.498853c -5.20  -3.28
iter:  16 12:05:51  -118.497080c -5.43  -3.49
iter:  17 12:06:49  -118.496792c -5.31  -3.52
iter:  18 12:07:44  -118.496554c -5.67  -3.78
iter:  19 12:08:34  -118.496919c -5.92  -3.87
iter:  20 12:09:32  -118.496478c -6.34  -3.84
iter:  21 12:10:30  -118.496645c -6.22  -4.02c
iter:  22 12:11:15  -118.496235c -6.63  -4.07c
iter:  23 12:12:11  -118.496514c -6.71  -4.09c
iter:  24 12:13:10  -118.496479c -6.83  -4.22c
iter:  25 12:14:08  -118.496590c -6.98  -4.35c
iter:  26 12:14:54  -118.496495c -7.13  -4.32c
iter:  27 12:15:53  -118.496497c -7.46c -4.61c

Converged after 27 iterations.

Dipole moment: (-2.479153, -0.596582, 0.239583) |e|*Ang

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

Kinetic:       -206.970900
Potential:      +28.933153
External:        +0.000000
XC:             +63.760753
Entropy (-ST):   -2.327407
Local:           -3.055799
--------------------------
Free energy:   -119.660200
Extrapolated:  -118.496497

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31415    1.40291
  0   307     -0.29057    1.29973
  0   308     -0.24661    1.08915
  0   309     -0.22492    0.98096

  1   306     -0.24854    1.09870
  1   307     -0.23784    1.04550
  1   308     -0.20035    0.85905
  1   309     -0.17642    0.74427


Fermi level: -0.22873

No gap

Forces in eV/Ang:
  0 Pd   -0.06778    0.01997    0.05037
  1 Au   -0.02589   -0.05473   -0.11331
  2 Pd    0.05047    0.02077   -0.01069
  3 Pd   -0.02394    0.00204    0.03519
  4 Pd    0.03119    0.01321    0.07871
  5 Pd   -0.02509   -0.03049    0.05866
  6 Pd   -0.02981    0.01335    0.02664
  7 Pd    0.03170   -0.00613    0.08376
  8 Pd    0.03570   -0.01998   -0.09643
  9 Pd   -0.01863   -0.09300   -0.06697
 10 Au   -0.01262   -0.02034   -0.13164
 11 Au    0.00497    0.04352   -0.11413
 12 Pd    0.02487   -0.02755    0.00203
 13 Pd    0.01653    0.02249   -0.14900
 14 Pd    0.00625   -0.00341    0.12637
 15 Pd   -0.01614    0.02130    0.10724
 16 Pd    0.04744   -0.02076    0.03928
 17 Pd   -0.03919    0.01248    0.08125
 18 Pd   -0.09179    0.02144   -0.07258
 19 Pd   -0.02865    0.09872   -0.07067
 20 Pd    0.00069   -0.00360   -0.54856
 21 Pd    0.04559    0.02899    0.02161
 22 Pd    0.01374   -0.07325    0.03888
 23 Pd   -0.02624    0.04054   -0.00321
 24 Pd    0.03100    0.01558    0.09269
 25 Pd   -0.03381    0.03051    0.17971
 26 Pd    0.02473   -0.01340    0.15569
 27 Pd    0.03962   -0.07029    0.15005
 28 Pd   -0.04275    0.07544    0.11568
 29 Au   -0.01246   -0.00274    0.04972
 30 Au    0.01126    0.00133    0.05070
 31 Au    0.02148    0.00982   -0.10214
 32 Pd    0.00720    0.03257    0.04924
 33 Au   -0.02889   -0.12377   -0.07246
 34 Au   -0.05199    0.04352   -0.02709
 35 Pd    0.01417    0.02820   -0.00223
 36 Pd    0.01726   -0.02236    0.03856
 37 Pd   -0.04218    0.05740    0.03887
 38 Pd    0.03899   -0.05282    0.09525
 39 Pd    0.08674    0.00844   -0.06426
 40 Pd    0.02872   -0.02448   -0.09722

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.959782    0.001963   10.024264    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.991855    1.970937    9.944594    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989457    1.973847   12.028501    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.976793    0.014834   12.036315    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.992996    0.001202   14.019947    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.991590    2.005789   14.021428    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998552    2.003689   16.005809    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977567   -0.001509   16.025749    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.006584   -0.013382   17.988386    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981407    2.009210   18.025869    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.978420    4.009455    9.923715    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.973376    6.049010    9.925277    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987440    6.047638   12.029487    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979956    3.999075   12.034095    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.006445    4.010536   14.049351    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977212    6.015351   14.048127    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990375    6.017733   16.024937    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.988497    4.013328   16.024552    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.989183    4.022528   18.023236    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981059    6.015807   18.023907    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993799    4.010094   19.831541    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.022907    0.018564   10.005850    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983305    1.963727   10.006686    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000493    1.976427   12.029196    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.001826    0.016547   12.012875    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.994093    0.018999   14.046754    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.984677    1.990076   14.045514    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.990833    2.010639   16.008734    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.995336   -0.008449   16.004630    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.982741   -0.014257   18.064866    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.997789    2.020359   18.065019    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.009872    3.990496    9.905966    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.997304    6.050499    9.992381    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.001680    6.048629   12.026324    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.997759    3.996399   12.033444    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.984509    4.000043   14.046381    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.998344    6.026695   14.047684    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.997808    6.008521   16.013034    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.987995    4.025486   16.032902    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.995250    4.021555   18.025097    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.996819    5.999475   17.987150    ( 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 12:17:15  -127.830480  -1.86
iter:   2 12:18:14  -179.818929  -1.00  -1.74
iter:   3 12:19:14  -125.234632  -1.69  -1.35
iter:   4 12:19:59  -119.338147  -2.19  -1.93
iter:   5 12:21:26  -118.658392  -2.79  -2.39
iter:   6 12:22:26  -118.626993  -3.57  -2.68
iter:   7 12:23:27  -118.606791c -3.87  -2.79
iter:   8 12:24:28  -118.578624c -4.18  -2.83
iter:   9 12:25:14  -118.577876c -4.27  -3.02
iter:  10 12:26:14  -118.570939c -4.68  -3.12
iter:  11 12:27:13  -118.569683c -4.97  -3.26
iter:  12 12:28:12  -118.568829c -4.81  -3.35
iter:  13 12:29:12  -118.568837c -5.39  -3.35
iter:  14 12:30:01  -118.566666c -5.44  -3.52
iter:  15 12:31:02  -118.566761c -5.68  -3.60
iter:  16 12:32:03  -118.566609c -5.96  -3.69
iter:  17 12:33:04  -118.566525c -5.77  -3.76
iter:  18 12:34:00  -118.566695c -5.99  -3.98
iter:  19 12:34:49  -118.566298c -6.51  -4.00c
iter:  20 12:35:50  -118.566763c -6.23  -3.96
iter:  21 12:36:50  -118.566500c -6.73  -4.07c
iter:  22 12:37:47  -118.566449c -6.98  -4.28c
iter:  23 12:38:36  -118.566347c -6.96  -4.38c
iter:  24 12:39:37  -118.566330c -7.26  -4.61c
iter:  25 12:40:38  -118.566376c -7.50c -4.77c

Converged after 25 iterations.

Dipole moment: (-2.213216, -1.560296, 0.235095) |e|*Ang

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

Kinetic:       -207.324757
Potential:      +29.170865
External:        +0.000000
XC:             +63.793670
Entropy (-ST):   -2.321402
Local:           -3.045452
--------------------------
Free energy:   -119.727076
Extrapolated:  -118.566376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31979    1.40121
  0   307     -0.29777    1.30497
  0   308     -0.25212    1.08655
  0   309     -0.23075    0.97987

  1   306     -0.25126    1.08227
  1   307     -0.23972    1.02473
  1   308     -0.19828    0.81956
  1   309     -0.18189    0.74161


Fermi level: -0.23477

No gap

Forces in eV/Ang:
  0 Pd   -0.01394   -0.00091    0.01221
  1 Au   -0.00864   -0.01808   -0.04716
  2 Pd    0.01712    0.11194   -0.00273
  3 Pd    0.05128   -0.04390   -0.00753
  4 Pd    0.00005   -0.00518    0.07052
  5 Pd    0.01243    0.02758    0.04495
  6 Pd   -0.01880   -0.00540    0.05576
  7 Pd    0.03398    0.02163    0.04253
  8 Pd   -0.02006    0.00732   -0.01193
  9 Pd   -0.01400   -0.14345   -0.11235
 10 Au   -0.01863   -0.01384   -0.02542
 11 Au    0.01020    0.03137   -0.02865
 12 Pd    0.03876   -0.08616   -0.00921
 13 Pd   -0.00372    0.02127   -0.13180
 14 Pd   -0.01447   -0.00779   -0.01571
 15 Pd    0.03081   -0.00185   -0.00623
 16 Pd   -0.00613    0.01252   -0.01150
 17 Pd    0.03130   -0.02551    0.05303
 18 Pd   -0.13616   -0.00669   -0.09036
 19 Pd    0.00135    0.14044   -0.08985
 20 Pd   -0.00449    0.00268   -0.17220
 21 Pd    0.00780   -0.00700    0.04534
 22 Pd    0.00790    0.01035    0.04056
 23 Pd   -0.02360    0.04943    0.00174
 24 Pd   -0.05265   -0.02173    0.14392
 25 Pd   -0.00829   -0.03761    0.01018
 26 Pd    0.00193    0.04410    0.02322
 27 Pd    0.01546   -0.00053    0.11561
 28 Pd   -0.02409    0.02220    0.10534
 29 Au    0.03416   -0.00195    0.06613
 30 Au    0.00703   -0.04070    0.06551
 31 Au    0.01130   -0.00245   -0.02818
 32 Pd   -0.00205   -0.00773    0.04936
 33 Au   -0.05289   -0.02806   -0.01547
 34 Au    0.01547   -0.01049   -0.02822
 35 Pd    0.00412    0.00367    0.01338
 36 Pd   -0.02064   -0.00727    0.01030
 37 Pd    0.00238    0.02312    0.02776
 38 Pd   -0.02141   -0.04174    0.01465
 39 Pd    0.13960    0.00529   -0.12332
 40 Pd   -0.00072    0.03089   -0.02393

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.951224    0.002728   10.031391    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.989459    1.961204    9.925393    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993822    1.986943   12.031283    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981413    0.010380   12.040940    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.994681    0.000985   14.034616    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992436    2.009181   14.031763    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996325    2.002990   16.013624    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981317    0.001418   16.036300    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.007377   -0.014903   17.978510    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.976805    1.984796   18.007098    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.973660    4.006479    9.904126    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.971999    6.060176    9.905957    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.994067    6.038276   12.031804    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.977785    4.001235   12.013595    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.007188    4.009174   14.056635    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978970    6.015557   14.056110    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991196    6.019252   16.025665    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991359    4.010135   16.036465    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.965506    4.023923   18.007293    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.978472    6.040423   18.008202    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993148    4.010276   19.758362    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.029137    0.021200   10.014408    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.985025    1.956723   10.015156    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.996262    1.980854   12.033002    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.997544    0.016193   12.039065    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.991020    0.017016   14.059259    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.986017    1.994135   14.059115    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.993157    2.009222   16.029983    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.992242   -0.004026   16.022624    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.985139   -0.016824   18.083185    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.001516    2.016390   18.083296    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.013917    3.987292    9.884127    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.999430    6.055518   10.000336    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.993024    6.045483   12.024932    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.000870    3.993878   12.032546    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.983342    3.999804   14.053813    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.998061    6.026479   14.056074    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.996700    6.012637   16.017995    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.986667    4.019668   16.040585    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.018865    4.024260   18.004596    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.999729    6.000926   17.975206    ( 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 12:42:03  -126.273507  -1.87
iter:   2 12:43:03  -168.715722  -1.11  -1.79
iter:   3 12:44:02  -123.373942  -1.78  -1.40
iter:   4 12:44:48  -118.936316  -2.28  -1.99
iter:   5 12:45:47  -118.680226  -2.97  -2.53
iter:   6 12:46:47  -118.682025c -3.88  -2.75
iter:   7 12:47:47  -118.638213c -3.89  -2.76
iter:   8 12:48:44  -118.700331c -3.89  -2.90
iter:   9 12:49:34  -118.622815c -4.16  -2.71
iter:  10 12:50:33  -118.611968c -4.58  -3.03
iter:  11 12:51:43  -118.611180c -4.94  -3.27
iter:  12 12:52:44  -118.608829c -5.15  -3.37
iter:  13 12:53:41  -118.608579c -5.13  -3.54
iter:  14 12:54:32  -118.608894c -5.74  -3.66
iter:  15 12:55:28  -118.608851c -5.76  -3.79
iter:  16 12:56:23  -118.608066c -5.45  -3.47
iter:  17 12:57:08  -118.608064c -6.21  -4.09c
iter:  18 12:58:06  -118.608341c -6.40  -4.16c
iter:  19 12:59:06  -118.608215c -6.61  -4.18c
iter:  20 13:00:05  -118.608108c -6.93  -4.42c
iter:  21 13:00:52  -118.608250c -7.21  -4.47c
iter:  22 13:01:53  -118.608070c -7.23  -4.57c
iter:  23 13:02:54  -118.608120c -7.52c -4.66c

Converged after 23 iterations.

Dipole moment: (-1.963433, -1.540789, 0.226140) |e|*Ang

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

Kinetic:       -206.892192
Potential:      +28.743766
External:        +0.000000
XC:             +63.730534
Entropy (-ST):   -2.311543
Local:           -3.034456
--------------------------
Free energy:   -119.763892
Extrapolated:  -118.608120

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32875    1.40528
  0   307     -0.30753    1.31298
  0   308     -0.26089    1.09038
  0   309     -0.23819    0.97714

  1   306     -0.25671    1.06964
  1   307     -0.24321    1.00225
  1   308     -0.20064    0.79247
  1   309     -0.18833    0.73439


Fermi level: -0.24276

No gap

Forces in eV/Ang:
  0 Pd    0.00147    0.00010    0.05542
  1 Au   -0.00062   -0.00024    0.01708
  2 Pd    0.03186    0.00871    0.00340
  3 Pd   -0.01157    0.01430   -0.01514
  4 Pd    0.00400    0.01247   -0.00824
  5 Pd    0.02070    0.02410    0.00058
  6 Pd   -0.03320    0.00116    0.01073
  7 Pd    0.04261    0.00965   -0.06216
  8 Pd   -0.06236    0.00862    0.06501
  9 Pd   -0.00492   -0.05523   -0.04299
 10 Au    0.00158    0.00349    0.00965
 11 Au    0.00756   -0.00273    0.01249
 12 Pd    0.01806   -0.03199   -0.00677
 13 Pd    0.02295    0.00439   -0.07960
 14 Pd    0.00807    0.00650   -0.02967
 15 Pd    0.02136   -0.03017   -0.02580
 16 Pd   -0.01305   -0.00401   -0.05484
 17 Pd    0.00876    0.00248    0.02783
 18 Pd   -0.04678   -0.00657   -0.06513
 19 Pd    0.01029    0.04036   -0.06037
 20 Pd    0.00348   -0.00034    0.00440
 21 Pd    0.00194   -0.01286    0.04203
 22 Pd   -0.00212    0.02292    0.04545
 23 Pd   -0.02964    0.05282    0.00028
 24 Pd   -0.00665   -0.01576    0.07992
 25 Pd    0.00896    0.00125   -0.01881
 26 Pd   -0.02525    0.02390   -0.01761
 27 Pd    0.03356   -0.02547    0.01496
 28 Pd   -0.03497    0.01804    0.01832
 29 Au    0.06634    0.00137    0.06869
 30 Au   -0.00209   -0.06480    0.07124
 31 Au   -0.00018    0.00401    0.03934
 32 Pd   -0.01704   -0.02244    0.06305
 33 Au   -0.00213   -0.06552   -0.00487
 34 Au   -0.03444    0.02565   -0.01563
 35 Pd   -0.00000    0.00123   -0.02111
 36 Pd   -0.03063   -0.02211   -0.01624
 37 Pd    0.01710    0.02662   -0.00342
 38 Pd   -0.01309   -0.02164   -0.07762
 39 Pd    0.05980    0.00883   -0.05650
 40 Pd   -0.01103    0.05946    0.04361

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.947738    0.003166   10.041590    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.988523    1.957100    9.920000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999455    1.990169   12.033157    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980177    0.011747   12.041537    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.996043    0.002704   14.038042    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995023    2.012856   14.035186    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991638    2.003021   16.016698    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.987385    0.003253   16.031831    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.000492   -0.014821   17.982499    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.974458    1.971206   17.996665    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.972260    4.005997    9.896740    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.971932    6.064070    9.899211    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998158    6.032855   12.032398    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979865    4.002064   11.998241    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.009145    4.009649   14.057044    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981395    6.011848   14.056978    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990188    6.018970   16.019400    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992645    4.009896   16.043892    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.953089    4.024024   17.994520    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.978473    6.052308   17.996142    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993455    4.010215   19.729547    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.032148    0.021106   10.022279    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.985296    1.955836   10.023627    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991253    1.987992   12.034806    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.996646    0.014824   12.056687    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.990974    0.017679   14.062669    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983351    1.997499   14.062690    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998077    2.005188   16.037954    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.987092   -0.000318   16.029810    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.993569   -0.017815   18.098459    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.002791    2.007637   18.098903    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.015441    3.986369    9.879632    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.998338    6.055365   10.010512    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.990544    6.036420   12.024139    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.997274    3.996423   12.031132    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.982637    3.999739   14.054159    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.994764    6.023766   14.057675    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998241    6.017252   16.018937    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.985186    4.015586   16.033802    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.032799    4.026516   17.991998    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.999765    6.008120   17.975884    ( 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 13:04:13  -119.002132  -2.57
iter:   2 13:05:08  -122.782533  -2.47  -2.44
iter:   3 13:05:54  -118.666503  -2.84  -1.91
iter:   4 13:06:52  -118.636304  -4.00  -2.93
iter:   5 13:07:49  -118.637646c -4.48  -3.13
iter:   6 13:08:43  -118.626650c -4.78  -3.13
iter:   7 13:09:32  -118.624453c -4.84  -3.32
iter:   8 13:10:32  -118.623414c -5.00  -3.48
iter:   9 13:11:31  -118.623702c -5.54  -3.66
iter:  10 13:12:27  -118.623060c -5.62  -3.76
iter:  11 13:13:16  -118.623479c -5.69  -3.74
iter:  12 13:14:16  -118.623299c -6.16  -3.98
iter:  13 13:15:13  -118.622942c -6.23  -4.05c
iter:  14 13:15:58  -118.623131c -6.49  -4.03c
iter:  15 13:16:55  -118.623004c -6.64  -4.36c
iter:  16 13:17:54  -118.622978c -6.92  -4.44c
iter:  17 13:18:53  -118.623038c -7.21  -4.50c
iter:  18 13:19:39  -118.622972c -7.35  -4.58c
iter:  19 13:20:38  -118.623061c -7.72c -4.63c

Converged after 19 iterations.

Dipole moment: (-1.880845, -1.886710, 0.221479) |e|*Ang

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

Kinetic:       -206.646901
Potential:      +28.537230
External:        +0.000000
XC:             +63.660162
Entropy (-ST):   -2.304890
Local:           -3.021107
--------------------------
Free energy:   -119.775506
Extrapolated:  -118.623061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33328    1.40808
  0   307     -0.31258    1.31836
  0   308     -0.26586    1.09592
  0   309     -0.24040    0.96895

  1   306     -0.25974    1.06554
  1   307     -0.24551    0.99448
  1   308     -0.20380    0.78913
  1   309     -0.19147    0.73108


Fermi level: -0.24661

No gap

Forces in eV/Ang:
  0 Pd   -0.00560   -0.00674    0.03882
  1 Au    0.00323    0.00355    0.01480
  2 Pd   -0.00636    0.01192    0.01312
  3 Pd    0.01352   -0.00464    0.00154
  4 Pd   -0.00314    0.00596   -0.01600
  5 Pd    0.00876    0.02795   -0.00359
  6 Pd   -0.01952   -0.01597   -0.01502
  7 Pd   -0.00202   -0.00001   -0.04012
  8 Pd   -0.02367   -0.01212    0.03340
  9 Pd    0.00395   -0.00214   -0.00041
 10 Au   -0.00041    0.00411    0.02115
 11 Au    0.00389   -0.00197    0.01844
 12 Pd    0.00705   -0.00933    0.00614
 13 Pd    0.00028   -0.00421   -0.01908
 14 Pd    0.01725   -0.00876   -0.04536
 15 Pd    0.01578   -0.01974   -0.03457
 16 Pd   -0.02380    0.02734   -0.02700
 17 Pd    0.01206   -0.00407   -0.00333
 18 Pd    0.00132    0.00034   -0.02062
 19 Pd    0.00404   -0.00568   -0.02308
 20 Pd    0.00376    0.00071    0.03593
 21 Pd    0.00417   -0.01212    0.04249
 22 Pd   -0.00036    0.01269    0.03864
 23 Pd   -0.00996    0.00732   -0.00300
 24 Pd   -0.01080   -0.00229    0.01405
 25 Pd    0.00543   -0.00061   -0.06406
 26 Pd   -0.00799    0.00850   -0.05159
 27 Pd    0.01466   -0.00758   -0.01539
 28 Pd    0.00489   -0.00421   -0.03933
 29 Au    0.01942   -0.00274    0.04822
 30 Au   -0.00088   -0.01401    0.04680
 31 Au   -0.00726   -0.00183    0.02098
 32 Pd   -0.00619   -0.00592    0.03055
 33 Au   -0.01903    0.00817    0.01034
 34 Au    0.01672   -0.00999    0.00475
 35 Pd   -0.02271   -0.00631    0.00193
 36 Pd   -0.01041    0.00076   -0.01676
 37 Pd    0.02031    0.01375   -0.01143
 38 Pd   -0.00757    0.00332   -0.03951
 39 Pd    0.00852    0.00220   -0.00472
 40 Pd    0.00534    0.01905    0.03142

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.946274    0.002532   10.048271    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.988624    1.956804    9.920741    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999950    1.992317   12.034838    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981469    0.011423   12.041810    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.996062    0.003836   14.036923    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996381    2.016671   14.035521    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988161    2.001180   16.015510    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.988476    0.003491   16.026442    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996477   -0.016331   17.987021    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.974552    1.968274   17.994591    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.972017    4.006335    9.897913    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.972585    6.064428    9.900274    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999819    6.030520   12.033084    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980513    4.001888   11.992283    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.011537    4.008657   14.052066    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.983724    6.008910   14.053269    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987388    6.022101   16.015172    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994058    4.009484   16.045121    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.950805    4.024139   17.989464    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.978890    6.053990   17.990916    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993988    4.010267   19.727446    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.033264    0.019642   10.028877    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.985364    1.957101   10.029979    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989014    1.990555   12.034519    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995338    0.014314   12.061701    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.991480    0.017860   14.056226    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982033    1.999072   14.057628    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001052    2.003026   16.038214    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.986448    0.000338   16.026822    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.997432   -0.018213   18.106878    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.002830    2.004341   18.107214    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.014832    3.986233    9.881661    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.997304    6.054540   10.016344    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.987694    6.034781   12.024648    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.998169    3.996094   12.031115    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.979927    3.999223   14.054089    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.992926    6.023156   14.055792    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000744    6.020153   16.017905    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984262    4.014905   16.028166    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.036549    4.027135   17.989062    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.000494    6.011652   17.979610    ( 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 13:22:00  -119.334994  -3.03
iter:   2 13:22:59  -129.452693  -2.01  -2.27
iter:   3 13:23:57  -119.134419  -2.58  -1.73
iter:   4 13:24:53  -118.650046  -3.26  -2.44
iter:   5 13:25:41  -118.633718  -4.09  -3.13
iter:   6 13:26:39  -118.629802c -4.70  -3.34
iter:   7 13:27:38  -118.628537c -5.06  -3.52
iter:   8 13:28:33  -118.628197c -5.42  -3.57
iter:   9 13:29:21  -118.628395c -5.82  -3.80
iter:  10 13:30:17  -118.628177c -6.22  -3.97
iter:  11 13:31:13  -118.628641c -6.07  -3.93
iter:  12 13:31:59  -118.628258c -6.42  -4.07c
iter:  13 13:32:58  -118.628593c -6.64  -4.20c
iter:  14 13:33:57  -118.628266c -6.76  -4.17c
iter:  15 13:34:56  -118.628179c -6.92  -4.39c
iter:  16 13:35:42  -118.628161c -6.94  -4.47c
iter:  17 13:36:51  -118.628091c -7.48c -4.61c

Converged after 17 iterations.

Dipole moment: (-1.868553, -1.768489, 0.219507) |e|*Ang

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

Kinetic:       -206.096444
Potential:      +28.043954
External:        +0.000000
XC:             +63.596365
Entropy (-ST):   -2.303404
Local:           -3.020264
--------------------------
Free energy:   -119.779793
Extrapolated:  -118.628091

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33337    1.40815
  0   307     -0.31362    1.32269
  0   308     -0.26632    1.09782
  0   309     -0.23948    0.96398

  1   306     -0.26016    1.06725
  1   307     -0.24564    0.99475
  1   308     -0.20523    0.79561
  1   309     -0.19148    0.73075


Fermi level: -0.24669

No gap

Forces in eV/Ang:
  0 Pd   -0.00410   -0.00217    0.03379
  1 Au   -0.00069   -0.00559    0.01288
  2 Pd    0.00625   -0.00806    0.00525
  3 Pd   -0.00569    0.00897    0.00656
  4 Pd    0.00518    0.00152   -0.02581
  5 Pd    0.00158    0.00482   -0.00850
  6 Pd   -0.01100   -0.00739   -0.00758
  7 Pd    0.00063    0.00035   -0.00759
  8 Pd   -0.00342   -0.00408    0.00465
  9 Pd    0.00458    0.00049   -0.00126
 10 Au    0.00129    0.00322    0.01432
 11 Au   -0.00295    0.00142    0.01205
 12 Pd    0.00243    0.00568    0.00983
 13 Pd   -0.00319   -0.00853    0.00123
 14 Pd    0.01291    0.00103   -0.00857
 15 Pd   -0.00370   -0.00660   -0.00625
 16 Pd   -0.00745    0.00693   -0.01775
 17 Pd   -0.00128    0.00002   -0.01066
 18 Pd    0.00817   -0.00247   -0.01246
 19 Pd    0.00530   -0.00849   -0.01352
 20 Pd    0.00232    0.00208   -0.00227
 21 Pd    0.00470    0.00159    0.02662
 22 Pd   -0.00244   -0.00055    0.02546
 23 Pd   -0.00600    0.00274   -0.00336
 24 Pd    0.00085   -0.00203   -0.00569
 25 Pd   -0.00232    0.00852   -0.02582
 26 Pd   -0.00655    0.00171   -0.02430
 27 Pd    0.01103   -0.01310   -0.00933
 28 Pd   -0.00311    0.00354   -0.02061
 29 Au    0.00011   -0.00155    0.01942
 30 Au    0.00040    0.00245    0.01914
 31 Au   -0.00235   -0.00259    0.01072
 32 Pd   -0.00242   -0.00049    0.02036
 33 Au    0.00048   -0.00148    0.00870
 34 Au    0.00065    0.00289    0.01121
 35 Pd   -0.00732   -0.00388   -0.00211
 36 Pd   -0.00078   -0.00241   -0.01848
 37 Pd    0.01112    0.01443   -0.00603
 38 Pd    0.00272    0.00298   -0.00588
 39 Pd    0.00084   -0.00192    0.00333
 40 Pd    0.00218    0.00200    0.00680

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.065    23.064   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     96.409    96.409   1.1% |
Hamiltonian:                                60.338     0.068   0.0% |
 Atomic:                                    49.861    48.872   0.6% |
  XC Correction:                             0.989     0.989   0.0% |
 Calculate atomic Hamiltonians:              6.253     6.253   0.1% |
 Communicate:                                0.020     0.020   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 4.089     4.089   0.0% |
LCAO initialization:                        64.280     0.339   0.0% |
 LCAO eigensolver:                           6.052     0.001   0.0% |
  Calculate projections:                     0.034     0.034   0.0% |
  DenseAtomicCorrection:                     0.028     0.028   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.267     0.267   0.0% |
  Potential matrix:                          5.695     5.695   0.1% |
  Sum over cells:                            0.023     0.023   0.0% |
 LCAO to grid:                              56.710    56.710   0.7% |
 Set positions (LCAO WFS):                   1.179     0.223   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.661     0.661   0.0% |
  ST tci:                                    0.227     0.227   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                2.103     2.103   0.0% |
Redistribute:                                0.100     0.100   0.0% |
SCF-cycle:                                8170.491  1703.536  20.0% |-------|
 Davidson:                                5502.160  1069.026  12.6% |----|
  Apply H:                                 510.575   497.940   5.9% |-|
   HMM T:                                   12.635    12.635   0.1% |
  Subspace diag:                           978.151     0.042   0.0% |
   calc_h_matrix:                          705.814   179.071   2.1% ||
    Apply H:                               526.743   512.847   6.0% |-|
     HMM T:                                 13.896    13.896   0.2% |
   diagonalize:                             20.371    20.371   0.2% |
   rotate_psi:                             251.924   251.924   3.0% ||
  calc. matrices:                         2004.217   991.996  11.7% |----|
   Apply H:                               1012.221   986.409  11.6% |----|
    HMM T:                                  25.812    25.812   0.3% |
  diagonalize:                             460.274   460.274   5.4% |-|
  rotate_psi:                              479.917   479.917   5.6% |-|
 Density:                                  586.576     0.007   0.0% |
  Atomic density matrices:                   1.739     1.739   0.0% |
  Mix:                                     191.848   191.848   2.3% ||
  Multipole moments:                         0.117     0.117   0.0% |
  Pseudo density:                          392.865   392.858   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              359.483     1.518   0.0% |
  Atomic:                                  128.564   106.939   1.3% ||
   XC Correction:                           21.626    21.626   0.3% |
  Calculate atomic Hamiltonians:           144.226   144.226   1.7% ||
  Communicate:                               0.043     0.043   0.0% |
  Poisson:                                   1.031     1.031   0.0% |
  XC 3D grid:                               84.101    84.101   1.0% |
 Orthonormalize:                            18.736     0.003   0.0% |
  calc_s_matrix:                             3.173     3.173   0.0% |
  inverse-cholesky:                          0.254     0.254   0.0% |
  projections:                              10.585    10.585   0.1% |
  rotate_psi_s:                              4.721     4.721   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      89.396    89.396   1.1% |
-------------------------------------------------------------------
Total:                                              8506.184 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:37:12 2023
