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

User:   lacmarco@node437.cluster
Date:   Mon Mar 27 10:19:09 2023
Arch:   x86_64
Pid:    8312
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: -9041063.528220

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: 184.46 MiB
  Calculator: 504.68 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: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 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: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 Au     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 Au     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 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 Au     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 Au     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 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     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 10:21:57  -150.934574
iter:   2 10:23:01  -140.644762  -1.31  -1.21
iter:   3 10:24:05  -134.871328  -1.46  -1.28
iter:   4 10:25:09  -160.211979  -0.69  -1.32
iter:   5 10:26:11  -125.506876  -1.09  -1.36
iter:   6 10:27:15  -119.132858  -1.97  -1.77
iter:   7 10:28:18  -118.097042  -2.30  -1.83
iter:   8 10:29:22  -117.828132  -2.23  -1.91
iter:   9 10:30:24  -118.220661  -2.48  -2.01
iter:  10 10:31:29  -117.563559  -2.83  -2.06
iter:  11 10:32:33  -117.287777  -3.17  -2.17
iter:  12 10:33:36  -117.043229  -3.27  -2.24
iter:  13 10:34:38  -116.916457  -3.07  -2.38
iter:  14 10:35:43  -116.822254c -3.38  -2.52
iter:  15 10:36:46  -116.777656c -3.51  -2.75
iter:  16 10:37:49  -116.781520c -3.90  -2.81
iter:  17 10:38:53  -116.754772c -4.39  -2.77
iter:  18 10:39:59  -116.754717c -4.56  -2.94
iter:  19 10:41:01  -116.753656c -4.46  -2.96
iter:  20 10:42:04  -116.753689c -5.24  -3.12
iter:  21 10:43:09  -116.752332c -4.92  -3.23
iter:  22 10:44:13  -116.751284c -5.64  -3.48
iter:  23 10:45:15  -116.751692c -6.20  -3.66
iter:  24 10:46:20  -116.751410c -5.67  -3.60
iter:  25 10:47:23  -116.751353c -6.04  -3.82
iter:  26 10:48:26  -116.751383c -6.44  -3.91
iter:  27 10:49:28  -116.751246c -6.54  -3.94
iter:  28 10:50:35  -116.751320c -6.67  -4.00
iter:  29 10:51:39  -116.751242c -7.10  -3.98
iter:  30 10:52:43  -116.751293c -6.83  -4.11c
iter:  31 10:53:46  -116.751358c -6.78  -4.10c
iter:  32 10:54:50  -116.751368c -7.20  -4.24c
iter:  33 10:55:54  -116.751381c -7.14  -4.32c
iter:  34 10:56:59  -116.751346c -7.35  -4.52c
iter:  35 10:58:03  -116.751338c -7.99c -4.48c

Converged after 35 iterations.

Dipole moment: (-4.033700, 0.238431, 0.025828) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -177.918149
Potential:      +10.000788
External:        +0.000000
XC:             +55.121496
Entropy (-ST):   -2.171372
Local:           -2.869787
--------------------------
Free energy:   -117.837024
Extrapolated:  -116.751338

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35479    1.44459
  0   304     -0.31268    1.26119
  0   305     -0.27468    1.07726
  0   306     -0.25884    0.99820

  1   303     -0.32264    1.30697
  1   304     -0.30541    1.22703
  1   305     -0.28916    1.14871
  1   306     -0.25591    0.98353


Fermi level: -0.25920

No gap

Forces in eV/Ang:
  0 Pd    0.12414    0.13111   -0.06101
  1 Pd   -0.10370   -0.10423    0.22127
  2 Pd    0.11518    0.22275   -0.20506
  3 Pd    0.11603    0.12047   -0.33682
  4 Au    0.37371    0.55061    0.17443
  5 Pd    0.00495    0.14173   -0.12999
  6 Pd   -0.17390   -0.06013    0.18419
  7 Pd    0.13188    0.12187    0.46187
  8 Pd   -0.00934    0.13965   -0.07911
  9 Pd   -0.00551   -0.24617    0.06855
 10 Pd   -0.01439   -0.13422    0.12855
 11 Pd    0.03995    0.08747    0.07417
 12 Au    0.34213   -0.32933   -0.51684
 13 Pd   -0.04478   -0.10905   -0.02631
 14 Pd    0.00556   -0.39211   -0.13051
 15 Pd    0.27485   -0.16010   -0.13621
 16 Au   -0.03474    0.03771    0.48498
 17 Au    0.16226   -0.16396   -0.01018
 18 Pd   -0.22114   -0.11266    0.21832
 19 Pd    0.11021    0.21762    0.22635
 20 Au   -0.01398    0.01395   -0.54057
 21 Pd   -0.13266   -0.00987    0.05743
 22 Pd    0.09031    0.04387    0.05079
 23 Pd   -0.10528    0.07522   -0.06489
 24 Au   -0.17178    0.34483   -0.67687
 25 Au   -0.36174    0.17937    0.18959
 26 Pd    0.00024    0.44042    0.16005
 27 Pd    0.16541   -0.04987    0.15567
 28 Pd   -0.12067    0.23165    0.49254
 29 Pd    0.01054   -0.01092   -0.20739
 30 Pd    0.00562   -0.00157   -0.24812
 31 Au    0.02538    0.01185   -0.27887
 32 Pd   -0.04877   -0.05380   -0.09851
 33 Pd   -0.23238   -0.06827   -0.22433
 34 Pd    0.04213   -0.23844   -0.08937
 35 Pd   -0.00372   -0.12890   -0.12973
 36 Au   -0.36457   -0.56398    0.20008
 37 Pd    0.05472    0.06661    0.31885
 38 Pd   -0.11574   -0.25011    0.34408
 39 Pd    0.24000    0.00342    0.07703
 40 Pd   -0.14570    0.00567   -0.09220

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000623    0.013111    9.993899    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.983286    1.995024   10.022127    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999728    2.027722   11.984942    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005259    0.012047   11.971765    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.025580    0.055061   14.028338    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994151    2.019620   13.997896    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.970819    1.999435   16.034761    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006845    0.012187   16.062530    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987275    0.013965   18.013878    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993105    1.980830   18.028644    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986770    3.997473   10.012855    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.997652    6.025089   10.007417    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.022422    5.983409   11.953764    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.989179    3.999989   12.002816    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988765    3.971683   13.997843    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.021142    6.000332   13.997274    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.984735    6.020114   16.064840    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.009882    3.994498   16.015325    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.966095    3.999629   18.043622    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.004678    6.038105   18.044425    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992258    4.012290   19.973180    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.985838   -0.000987   10.005743    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.991793    2.009834   10.005079    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988576    2.012969   11.998959    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.965584    0.034483   11.937760    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.962930    0.017937   14.029854    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982785    2.049489   14.026900    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.015645    2.000460   16.031909    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970695    0.023165   16.065596    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.000158   -0.001092   18.001051    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983324    2.005290   17.996978    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.001642    4.012080    9.972113    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.977885    6.010962    9.990149    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.975865    6.009516   11.983014    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.986975    3.987051   11.996510    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998732    3.998005   13.997921    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.946304    5.959944   14.030903    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004576    6.023003   16.048227    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971187    3.985884   16.050751    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.023104    4.011237   18.029493    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.968192    6.016909   18.012569    ( 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 10:59:41  -126.187839  -1.22
iter:   2 11:00:48  -148.818566  -1.29  -1.76
iter:   3 11:01:53  -121.253718  -1.63  -1.48
iter:   4 11:03:01  -118.165944  -2.32  -1.96
iter:   5 11:04:07  -117.987841  -2.63  -2.19
iter:   6 11:05:14  -117.196021  -3.03  -2.16
iter:   7 11:06:22  -117.049320  -2.94  -2.52
iter:   8 11:07:30  -117.016379c -3.68  -2.69
iter:   9 11:08:36  -117.006597c -3.89  -2.81
iter:  10 11:09:43  -117.006278c -4.56  -2.93
iter:  11 11:10:51  -116.997240c -4.40  -2.95
iter:  12 11:11:57  -116.997800c -4.52  -3.15
iter:  13 11:13:04  -116.999384c -4.94  -3.30
iter:  14 11:14:11  -116.997967c -5.21  -3.28
iter:  15 11:15:04  -116.997281c -4.93  -3.46
iter:  16 11:15:58  -116.997063c -5.47  -3.64
iter:  17 11:16:59  -116.996657c -5.50  -3.66
iter:  18 11:17:59  -116.996087c -5.78  -3.65
iter:  19 11:18:58  -116.996153c -6.09  -3.81
iter:  20 11:19:58  -116.995786c -5.86  -3.83
iter:  21 11:20:58  -116.995871c -6.37  -4.07c
iter:  22 11:21:59  -116.995863c -6.86  -4.23c
iter:  23 11:22:59  -116.995926c -6.78  -4.35c
iter:  24 11:24:00  -116.995923c -6.81  -4.28c
iter:  25 11:25:01  -116.995910c -7.42c -4.64c

Converged after 25 iterations.

Dipole moment: (-5.292070, -7.925857, 0.025751) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -182.982109
Potential:      +14.445563
External:        +0.000000
XC:             +55.524513
Entropy (-ST):   -2.189848
Local:           -2.888953
--------------------------
Free energy:   -118.090834
Extrapolated:  -116.995910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34815    1.41696
  0   304     -0.30051    1.20295
  0   305     -0.28010    1.10340
  0   306     -0.25890    0.99775

  1   303     -0.32032    1.29575
  1   304     -0.31232    1.25884
  1   305     -0.28397    1.12249
  1   306     -0.26019    1.00423


Fermi level: -0.25935

No gap

Forces in eV/Ang:
  0 Pd    0.08544    0.07226   -0.10751
  1 Pd   -0.01964   -0.00002    0.00271
  2 Pd    0.00345   -0.03754   -0.05769
  3 Pd   -0.03090    0.01768   -0.04210
  4 Au   -0.14526   -0.20674   -0.11622
  5 Pd    0.07277    0.10946   -0.00023
  6 Pd    0.02827    0.07700    0.14774
  7 Pd   -0.00392    0.01530    0.16653
  8 Pd   -0.01260    0.11065    0.10694
  9 Pd    0.01113   -0.09958    0.07815
 10 Pd   -0.00190   -0.14246   -0.11981
 11 Pd    0.09427    0.01025   -0.14741
 12 Au   -0.16959    0.18809    0.19541
 13 Pd    0.11569   -0.07862   -0.08674
 14 Pd    0.02884    0.04360    0.08287
 15 Pd   -0.07081   -0.04085    0.04104
 16 Au    0.02714   -0.02591   -0.09000
 17 Au   -0.01373   -0.00774    0.12018
 18 Pd   -0.11384   -0.08123    0.11386
 19 Pd    0.06601    0.10225    0.13684
 20 Au    0.00550   -0.00937   -0.31998
 21 Pd   -0.13531    0.01339   -0.13455
 22 Pd    0.02566    0.13707   -0.16840
 23 Pd   -0.02712    0.07351   -0.04058
 24 Au    0.10101   -0.14299    0.24883
 25 Au    0.12847    0.00348   -0.02067
 26 Pd   -0.05597   -0.03379   -0.00868
 27 Pd   -0.01748    0.03443    0.06417
 28 Pd    0.00921   -0.04045   -0.08824
 29 Pd    0.01337    0.01790    0.07229
 30 Pd   -0.00711    0.00793    0.08185
 31 Au   -0.01077   -0.03391   -0.21706
 32 Pd   -0.03197   -0.06471   -0.06197
 33 Pd    0.04867    0.00324   -0.05542
 34 Pd   -0.04861   -0.00875   -0.10645
 35 Pd   -0.07553   -0.10915   -0.03862
 36 Au    0.15813    0.18424   -0.09303
 37 Pd   -0.03865   -0.00611    0.11104
 38 Pd    0.00336   -0.01926    0.17032
 39 Pd    0.11324   -0.02612    0.10011
 40 Pd   -0.10100   -0.00658    0.07926

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.010858    0.022218    9.982667    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.979634    1.993221   10.026207    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002045    2.028019   11.975936    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004340    0.015804   11.961958    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.018288    0.045005   14.020350    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.001126    2.032432   13.995627    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.970490    2.005685   16.051931    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008753    0.015742   16.086278    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985921    0.026854   18.022635    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994064    1.967148   18.037227    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986342    3.981666   10.003735    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.007267    6.027571    9.994744    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.012281    5.995523   11.963330    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.999358    3.990661   11.994150    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991591    3.969033   14.003433    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.019189    5.993698   13.998805    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.986704    6.018313   16.064703    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.011387    3.990932   16.026526    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.951496    3.989991   18.058175    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.012832    6.051546   18.061291    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992537    4.011644   19.933544    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.970736    0.000110    9.993998    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.995783    2.023569    9.990014    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.984189    2.021228   11.993995    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.972178    0.026907   11.949617    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.968839    0.021366   14.031174    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.977491    2.053903   14.028844    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.016849    2.002858   16.040675    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.969481    0.023340   16.065756    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001606    0.000413   18.004310    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982748    2.006013   18.000438    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.001061    4.009075    9.946744    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974015    6.003906    9.982580    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.976456    6.008642   11.973890    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983101    3.982101   11.984888    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.991517    3.985444   13.992023    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.954973    5.967638   14.025554    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001863    6.023576   16.064250    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969505    3.979738   16.072822    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.037974    4.008824   18.040301    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.956112    6.016384   18.018479    ( 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 11:26:27  -120.229516  -2.08
iter:   2 11:27:26  -145.931849  -1.49  -1.96
iter:   3 11:28:25  -119.222778  -1.98  -1.52
iter:   4 11:29:25  -117.186117  -2.53  -2.14
iter:   5 11:30:24  -117.118317  -3.37  -2.67
iter:   6 11:31:24  -117.109601c -4.02  -2.72
iter:   7 11:32:23  -117.063672c -4.22  -2.80
iter:   8 11:33:22  -117.060870c -4.34  -3.08
iter:   9 11:34:21  -117.056391c -4.61  -3.12
iter:  10 11:35:21  -117.054709c -5.11  -3.29
iter:  11 11:36:20  -117.054423c -5.40  -3.42
iter:  12 11:37:20  -117.054240c -5.24  -3.49
iter:  13 11:38:20  -117.054181c -5.73  -3.64
iter:  14 11:39:19  -117.054370c -6.10  -3.78
iter:  15 11:40:19  -117.054029c -5.66  -3.70
iter:  16 11:41:18  -117.053870c -6.23  -3.95
iter:  17 11:42:19  -117.053782c -6.55  -4.00c
iter:  18 11:43:19  -117.053703c -6.47  -4.13c
iter:  19 11:44:19  -117.053599c -6.56  -4.22c
iter:  20 11:45:19  -117.053611c -7.29  -4.45c
iter:  21 11:46:19  -117.053605c -7.20  -4.51c
iter:  22 11:47:18  -117.053637c -7.46c -4.74c

Converged after 22 iterations.

Dipole moment: (-5.374443, -8.737436, 0.024720) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -187.265505
Potential:      +18.021217
External:        +0.000000
XC:             +56.165204
Entropy (-ST):   -2.190295
Local:           -2.879405
--------------------------
Free energy:   -118.148785
Extrapolated:  -117.053637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34968    1.41796
  0   304     -0.29743    1.18193
  0   305     -0.28236    1.10819
  0   306     -0.25938    0.99369

  1   303     -0.31864    1.28213
  1   304     -0.31228    1.25263
  1   305     -0.28040    1.09848
  1   306     -0.26261    1.00986


Fermi level: -0.26064

No gap

Forces in eV/Ang:
  0 Pd    0.00361    0.01357   -0.07280
  1 Pd    0.01706    0.02613   -0.07933
  2 Pd   -0.04452   -0.04402    0.03543
  3 Pd   -0.00395   -0.02933    0.06471
  4 Au    0.01548   -0.00349    0.03604
  5 Pd   -0.03787   -0.06559    0.04793
  6 Pd    0.04354   -0.01299   -0.00692
  7 Pd   -0.04749    0.00078   -0.04053
  8 Pd   -0.05336    0.01953    0.08995
  9 Pd    0.03006   -0.05458    0.06919
 10 Pd    0.03316   -0.00088   -0.05312
 11 Pd   -0.01079   -0.03399   -0.06478
 12 Au   -0.00783   -0.00685   -0.02092
 13 Pd   -0.00743    0.07770   -0.10885
 14 Pd   -0.01434    0.03964    0.03967
 15 Pd   -0.00847    0.00934    0.03328
 16 Au    0.02612   -0.01888    0.03074
 17 Au   -0.01585    0.03983    0.17000
 18 Pd   -0.08703    0.00291    0.05095
 19 Pd   -0.00620    0.08172    0.05212
 20 Au    0.01181   -0.02083   -0.12213
 21 Pd   -0.00235    0.04033   -0.05977
 22 Pd   -0.01481   -0.00758   -0.08472
 23 Pd    0.07130   -0.04365   -0.09193
 24 Au   -0.02196    0.01092   -0.01198
 25 Au    0.00588   -0.03794   -0.01037
 26 Pd    0.01681   -0.03088   -0.00914
 27 Pd   -0.03625    0.01213    0.04231
 28 Pd    0.04560   -0.04788   -0.07028
 29 Pd    0.05661    0.03730    0.12158
 30 Pd   -0.02798   -0.05067    0.14164
 31 Au   -0.02413   -0.02617   -0.18049
 32 Pd    0.00298   -0.01297   -0.03363
 33 Pd    0.03763   -0.00134   -0.01547
 34 Pd   -0.02081    0.03396   -0.03980
 35 Pd    0.04423    0.06460    0.03344
 36 Au   -0.00882   -0.00895    0.01951
 37 Pd   -0.01037   -0.03260   -0.03493
 38 Pd    0.00177    0.08269   -0.01463
 39 Pd    0.06470   -0.03352    0.07527
 40 Pd   -0.00987    0.03237    0.07525

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.015857    0.028015    9.969096    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.979842    1.995261   10.019062    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998009    2.023695   11.975849    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003980    0.014210   11.964576    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.018861    0.042912   14.022325    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.999279    2.030077   14.000038    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974946    2.006315   16.058632    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004262    0.017749   16.092634    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.978837    0.034907   18.036737    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998087    1.954060   18.049344    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990159    3.974760    9.994191    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.009913    6.024768    9.982148    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.008753    5.998092   11.962394    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.002281    3.996005   11.977337    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990981    3.971187   14.009935    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.018533    5.991551   14.002901    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.990523    6.015456   16.070426    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.010723    3.993699   16.051648    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.934190    3.986072   18.071047    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.015754    6.067732   18.075254    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994030    4.008906   19.900739    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.963934    0.005423    9.982309    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.995929    2.028247    9.973943    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.990718    2.019475   11.980548    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.971383    0.026690   11.950007    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.970378    0.018840   14.031221    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.977453    2.053717   14.029164    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013593    2.005076   16.049947    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.974062    0.018533   16.059301    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.009129    0.005513   18.019566    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.979129    2.000109   18.018052    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.997993    4.004745    9.913542    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.972647    5.999314    9.975078    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.980311    6.007849   11.967464    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.979209    3.983296   11.975071    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.994051    3.987830   13.993233    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.955795    5.967226   14.026660    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999755    6.020102   16.067643    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.968573    3.986358   16.081184    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.052740    4.003795   18.054074    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.949532    6.020151   18.029609    ( 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 11:48:46  -119.233845  -2.21
iter:   2 11:49:49  -135.277515  -1.69  -2.04
iter:   3 11:50:50  -118.289881  -2.13  -1.64
iter:   4 11:51:51  -117.199052  -2.78  -2.25
iter:   5 11:52:52  -117.132926  -3.50  -2.69
iter:   6 11:53:53  -117.110175c -4.30  -2.77
iter:   7 11:54:53  -117.094753c -4.47  -2.97
iter:   8 11:55:53  -117.088098c -4.41  -3.14
iter:   9 11:56:53  -117.086335c -4.90  -3.30
iter:  10 11:57:55  -117.085845c -5.52  -3.43
iter:  11 11:58:57  -117.086071c -5.58  -3.52
iter:  12 11:59:58  -117.085812c -5.23  -3.54
iter:  13 12:01:01  -117.085368c -6.07  -3.67
iter:  14 12:02:02  -117.085178c -6.12  -3.80
iter:  15 12:03:03  -117.084855c -5.99  -3.84
iter:  16 12:04:06  -117.084792c -6.67  -4.22c
iter:  17 12:05:08  -117.084856c -6.89  -4.33c
iter:  18 12:06:09  -117.084816c -7.08  -4.27c
iter:  19 12:07:10  -117.084824c -7.33  -4.57c
iter:  20 12:08:12  -117.084842c -7.44c -4.58c

Converged after 20 iterations.

Dipole moment: (-5.290723, -9.411975, 0.021592) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -191.989120
Potential:      +21.907655
External:        +0.000000
XC:             +56.984065
Entropy (-ST):   -2.189332
Local:           -2.892777
--------------------------
Free energy:   -118.179508
Extrapolated:  -117.084842

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35736    1.43150
  0   304     -0.30013    1.17378
  0   305     -0.28734    1.11115
  0   306     -0.26272    0.98851

  1   303     -0.32434    1.28825
  1   304     -0.31218    1.23156
  1   305     -0.27985    1.07405
  1   306     -0.26777    1.01379


Fermi level: -0.26501

No gap

Forces in eV/Ang:
  0 Pd   -0.01952   -0.01561   -0.00809
  1 Pd    0.00685    0.00334   -0.04936
  2 Pd   -0.01625    0.00449    0.02478
  3 Pd    0.00528   -0.02691    0.02185
  4 Au    0.01828    0.00727    0.03774
  5 Pd    0.00514    0.01576    0.01788
  6 Pd   -0.01311   -0.00492   -0.00057
  7 Pd    0.00329   -0.01994   -0.03954
  8 Pd   -0.05311   -0.02292    0.04492
  9 Pd    0.01227   -0.05498    0.02542
 10 Pd    0.01428    0.03281   -0.01083
 11 Pd   -0.03213   -0.00433   -0.01420
 12 Au    0.02655   -0.03432   -0.07460
 13 Pd   -0.00878    0.03188   -0.01287
 14 Pd    0.01834    0.01163   -0.00221
 15 Pd    0.00710   -0.01827    0.01378
 16 Au    0.00399    0.01010    0.08481
 17 Au   -0.00152    0.01242    0.09253
 18 Pd   -0.07745    0.01662    0.00260
 19 Pd   -0.01231    0.08634   -0.00494
 20 Au    0.00597   -0.01517    0.04270
 21 Pd    0.02688    0.01133   -0.01535
 22 Pd   -0.00179   -0.04490   -0.03420
 23 Pd    0.01541   -0.00297   -0.03075
 24 Au   -0.01604    0.01604   -0.09867
 25 Au   -0.02386   -0.00350    0.00749
 26 Pd    0.00669   -0.00120    0.01147
 27 Pd    0.00787   -0.01573    0.00122
 28 Pd    0.00932   -0.00312    0.00460
 29 Pd    0.05107    0.01012    0.05034
 30 Pd   -0.01294   -0.05206    0.05941
 31 Au   -0.00588   -0.00256   -0.09489
 32 Pd    0.00993    0.01211   -0.01234
 33 Pd    0.00612   -0.01315   -0.03525
 34 Pd   -0.00510    0.01908   -0.02340
 35 Pd   -0.01810    0.01612    0.02895
 36 Au   -0.01136   -0.02608    0.00980
 37 Pd   -0.01009    0.01267   -0.00374
 38 Pd    0.00744    0.00960   -0.03218
 39 Pd    0.05531   -0.00874    0.02415
 40 Pd    0.02091    0.05054    0.04289

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.017163    0.029817    9.960845    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.979980    1.995924   10.010582    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.994972    2.023030   11.977158    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004319    0.010683   11.966103    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.019428    0.040147   14.026168    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.001473    2.035254   14.003453    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974311    2.007565   16.065177    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003892    0.016250   16.094881    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.968458    0.037322   18.050068    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.001362    1.938377   18.059019    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.993293    3.973332    9.987144    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.008540    6.023940    9.972756    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.008596    5.997353   11.954034    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004709    3.999784   11.968130    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.994343    3.973106   14.013156    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.018648    5.986448   14.006684    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.992805    6.015607   16.084377    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.010603    3.995481   16.075933    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.913645    3.984802   18.079087    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.016966    6.088963   18.083125    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.995445    4.005650   19.886909    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.961845    0.008972    9.973280    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.996756    2.026705    9.959895    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.993760    2.020790   11.970707    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.970737    0.026636   11.939191    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.969187    0.018413   14.032584    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.976954    2.054390   14.031400    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014043    2.004074   16.055158    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.976533    0.016549   16.057793    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.019353    0.008935   18.032593    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.975978    1.990808   18.033207    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.996042    4.002255    9.882801    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.972687    5.997856    9.969005    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.982685    6.005456   11.957929    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.976197    3.985289   11.965524    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.990045    3.987499   13.996359    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.957048    5.965795   14.026789    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.996829    6.021106   16.072330    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969032    3.988171   16.084731    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.069296    4.000350   18.064657    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.947472    6.028659   18.040985    ( 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 12:09:41  -118.461915  -2.31
iter:   2 12:10:43  -123.909416  -2.04  -2.13
iter:   3 12:11:43  -118.535727  -2.32  -1.87
iter:   4 12:12:44  -117.195713  -3.19  -2.18
iter:   5 12:13:46  -117.119229  -3.73  -2.76
iter:   6 12:14:47  -117.107496c -4.48  -2.95
iter:   7 12:15:46  -117.102728c -4.56  -3.19
iter:   8 12:16:46  -117.101320c -4.72  -3.34
iter:   9 12:17:46  -117.101344c -5.34  -3.48
iter:  10 12:18:46  -117.101145c -5.63  -3.53
iter:  11 12:19:47  -117.100517c -5.68  -3.58
iter:  12 12:20:47  -117.100461c -5.82  -3.82
iter:  13 12:21:49  -117.100267c -6.17  -3.80
iter:  14 12:22:50  -117.100138c -6.20  -4.02c
iter:  15 12:23:51  -117.100093c -6.29  -4.07c
iter:  16 12:24:52  -117.100089c -6.95  -4.26c
iter:  17 12:25:53  -117.100055c -6.91  -4.22c
iter:  18 12:26:54  -117.100013c -7.03  -4.37c
iter:  19 12:27:55  -117.099968c -7.04  -4.55c
iter:  20 12:28:54  -117.099981c -7.79c -4.82c

Converged after 20 iterations.

Dipole moment: (-5.127614, -9.445961, 0.018178) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -196.699336
Potential:      +25.855762
External:        +0.000000
XC:             +57.750348
Entropy (-ST):   -2.188787
Local:           -2.912362
--------------------------
Free energy:   -118.194375
Extrapolated:  -117.099981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36600    1.44451
  0   304     -0.30458    1.16910
  0   305     -0.29429    1.11873
  0   306     -0.26821    0.98891

  1   303     -0.33214    1.29913
  1   304     -0.31173    1.20360
  1   305     -0.28103    1.05296
  1   306     -0.27348    1.01524


Fermi level: -0.27043

No gap

Forces in eV/Ang:
  0 Pd   -0.01003   -0.01282    0.00516
  1 Pd   -0.00377   -0.00819   -0.01668
  2 Pd    0.00803    0.01304    0.00730
  3 Pd    0.00575    0.00096   -0.00097
  4 Au    0.01997    0.01885    0.00947
  5 Pd   -0.01029    0.00539    0.00936
  6 Pd   -0.00949   -0.01541    0.00029
  7 Pd    0.00537    0.00646   -0.02722
  8 Pd   -0.02846   -0.02180    0.02246
  9 Pd   -0.00264   -0.02000    0.00746
 10 Pd    0.00163    0.02009   -0.00637
 11 Pd   -0.01690    0.00680   -0.00896
 12 Au    0.02634   -0.02660   -0.03193
 13 Pd    0.00326   -0.00153    0.00108
 14 Pd    0.01175    0.00997   -0.00603
 15 Pd    0.00244   -0.01499    0.00163
 16 Au   -0.01931    0.01086    0.04046
 17 Au    0.00161   -0.00869    0.05284
 18 Pd   -0.01449    0.01092    0.02103
 19 Pd   -0.00296    0.02022    0.02336
 20 Au   -0.00709    0.00513    0.04625
 21 Pd    0.01676   -0.00355   -0.00692
 22 Pd    0.00418   -0.02768   -0.01188
 23 Pd   -0.00614    0.01117   -0.00755
 24 Au   -0.01389    0.01756   -0.04530
 25 Au   -0.00757   -0.00258   -0.02533
 26 Pd    0.00697    0.00440   -0.01495
 27 Pd    0.01225   -0.01174    0.00220
 28 Pd   -0.00693    0.00596    0.01599
 29 Pd    0.02785   -0.00082    0.01656
 30 Pd   -0.00524   -0.02988    0.01712
 31 Au    0.00241    0.00448   -0.02409
 32 Pd    0.00285    0.00822   -0.03050
 33 Pd   -0.00827   -0.01614   -0.02036
 34 Pd   -0.00815   -0.00372   -0.00614
 35 Pd    0.00029    0.01893    0.02080
 36 Au   -0.01683   -0.02620   -0.00136
 37 Pd    0.02076    0.00962    0.00737
 38 Pd   -0.00553   -0.00107   -0.03235
 39 Pd    0.01122    0.00827    0.00713
 40 Pd    0.01714    0.03564    0.02394

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.017498    0.029791    9.956976    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.979177    1.994980   10.005394    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.995139    2.024150   11.977806    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004979    0.010058   11.965900    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.021299    0.040185   14.027602    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.001101    2.038463   14.006073    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973341    2.006423   16.069298    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004221    0.017296   16.094116    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.960683    0.036744   18.059352    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.002306    1.928824   18.064697    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.994676    3.973665    9.982225    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.006964    6.024660    9.966208    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.010556    5.995248   11.948799    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.007353    4.000086   11.963339    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.997237    3.975522   14.014523    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.018387    5.982113   14.008651    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.991112    6.016749   16.093934    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.010711    3.994690   16.093862    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.903140    3.984772   18.086976    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.017917    6.100268   18.091690    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994927    4.005239   19.883279    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.961597    0.009996    9.967353    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.997959    2.024130    9.951137    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.993867    2.023509   11.965263    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.969395    0.027912   11.931921    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.969062    0.017831   14.029005    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.977259    2.055138   14.029752    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.015613    2.002607   16.058536    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.976577    0.016191   16.058563    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.027049    0.010367   18.040548    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.973958    1.983440   18.042094    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.995511    4.001510    9.865525    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.972608    5.997527    9.961363    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.982790    6.002319   11.951035    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.973310    3.985086   11.959976    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.988481    3.989213   13.999898    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.956399    5.963079   14.025832    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998632    6.022456   16.076415    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.968179    3.988729   16.083676    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.078054    3.999949   18.070925    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.947681    6.036507   18.049392    ( 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 12:30:24  -117.607378  -2.69
iter:   2 12:31:23  -117.943131  -2.55  -2.32
iter:   3 12:32:22  -118.441035  -2.86  -2.29
iter:   4 12:33:23  -117.114804  -3.49  -2.15
iter:   5 12:34:23  -117.109731  -4.51  -3.16
iter:   6 12:35:23  -117.106350c -4.67  -3.26
iter:   7 12:36:24  -117.104861c -4.91  -3.41
iter:   8 12:37:25  -117.104673c -5.50  -3.61
iter:   9 12:38:25  -117.104315c -5.64  -3.69
iter:  10 12:39:25  -117.105434c -5.89  -3.83
iter:  11 12:40:26  -117.104412c -5.94  -3.64
iter:  12 12:41:28  -117.104331c -6.49  -3.94
iter:  13 12:42:28  -117.104261c -6.13  -4.09c
iter:  14 12:43:28  -117.104214c -6.73  -4.26c
iter:  15 12:44:29  -117.104193c -6.80  -4.33c
iter:  16 12:45:30  -117.104127c -6.76  -4.41c
iter:  17 12:46:31  -117.104131c -7.25  -4.34c
iter:  18 12:47:31  -117.104103c -7.66c -4.58c

Converged after 18 iterations.

Dipole moment: (-5.016557, -9.567297, 0.016208) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -199.757987
Potential:      +28.408609
External:        +0.000000
XC:             +58.271604
Entropy (-ST):   -2.188492
Local:           -2.932083
--------------------------
Free energy:   -118.198349
Extrapolated:  -117.104103

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37228    1.45371
  0   304     -0.30865    1.16956
  0   305     -0.29973    1.12597
  0   306     -0.27260    0.99098

  1   303     -0.33800    1.30769
  1   304     -0.31168    1.18426
  1   305     -0.28102    1.03307
  1   306     -0.27757    1.01583


Fermi level: -0.27440

No gap

Forces in eV/Ang:
  0 Pd   -0.00724   -0.01148    0.01682
  1 Pd   -0.00554   -0.00789   -0.00217
  2 Pd    0.00776    0.01162   -0.00715
  3 Pd    0.00328    0.00437   -0.00978
  4 Au   -0.00143   -0.00056   -0.00902
  5 Pd    0.00166    0.00541    0.00842
  6 Pd   -0.01179   -0.00323   -0.00006
  7 Pd    0.00938   -0.00658   -0.00548
  8 Pd    0.00415   -0.01573    0.00191
  9 Pd   -0.00775    0.00306    0.00437
 10 Pd   -0.00562    0.00862    0.00237
 11 Pd   -0.00624    0.00782   -0.00149
 12 Au    0.00206   -0.00788   -0.00390
 13 Pd    0.00112   -0.00859    0.00752
 14 Pd    0.00417    0.00403    0.00337
 15 Pd    0.00179   -0.00220    0.01079
 16 Au   -0.00331    0.00233    0.00340
 17 Au   -0.00383    0.00327    0.00864
 18 Pd    0.00447    0.00353    0.00526
 19 Pd   -0.00012   -0.00358    0.00542
 20 Au   -0.00558    0.00508    0.03444
 21 Pd    0.00858   -0.00788    0.00415
 22 Pd    0.00588   -0.01006    0.00703
 23 Pd   -0.01079    0.00647    0.00647
 24 Au    0.00204   -0.00197   -0.00914
 25 Au   -0.00129   -0.00181   -0.01811
 26 Pd    0.00593    0.00110   -0.01526
 27 Pd    0.00614   -0.00647   -0.01104
 28 Pd   -0.00724    0.00730   -0.01043
 29 Pd   -0.00875   -0.00699   -0.00436
 30 Pd    0.00442    0.00846   -0.01021
 31 Au    0.00313    0.00199    0.01083
 32 Pd    0.00661    0.00866   -0.01342
 33 Pd   -0.00779   -0.00382   -0.00574
 34 Pd    0.00484   -0.00336   -0.00120
 35 Pd   -0.00661    0.00093    0.01442
 36 Au    0.00193    0.00311   -0.01549
 37 Pd    0.00504    0.00933    0.00368
 38 Pd    0.00542   -0.01094   -0.00075
 39 Pd   -0.00818    0.01141   -0.00181
 40 Pd    0.01203    0.00223    0.00969

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.331    19.330   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    106.833   106.833   1.2% |
Hamiltonian:                                14.762     0.081   0.0% |
 Atomic:                                     2.530     1.293   0.0% |
  XC Correction:                             1.237     1.237   0.0% |
 Calculate atomic Hamiltonians:              7.857     7.857   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 4.219     4.219   0.0% |
LCAO initialization:                        91.996     0.560   0.0% |
 LCAO eigensolver:                           8.914     0.002   0.0% |
  Calculate projections:                     0.096     0.096   0.0% |
  DenseAtomicCorrection:                     0.064     0.064   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.635     0.635   0.0% |
  Potential matrix:                          8.059     8.059   0.1% |
  Sum over cells:                            0.051     0.051   0.0% |
 LCAO to grid:                              80.088    80.088   0.9% |
 Set positions (LCAO WFS):                   2.434     0.555   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.298     1.298   0.0% |
  ST tci:                                    0.444     0.444   0.0% |
  mktci:                                     0.133     0.133   0.0% |
PWDescriptor:                                0.602     0.602   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                                8642.832   255.977   2.9% ||
 Davidson:                                7485.934  1632.163  18.3% |------|
  Apply H:                                 569.197   557.229   6.2% |-|
   HMM T:                                   11.969    11.969   0.1% |
  Subspace diag:                          1231.894     0.042   0.0% |
   calc_h_matrix:                          833.394   247.966   2.8% ||
    Apply H:                               585.428   572.657   6.4% |--|
     HMM T:                                 12.770    12.770   0.1% |
   diagonalize:                             20.241    20.241   0.2% |
   rotate_psi:                             378.217   378.217   4.2% |-|
  calc. matrices:                         2684.736  1535.263  17.2% |------|
   Apply H:                               1149.473  1125.115  12.6% |----|
    HMM T:                                  24.358    24.358   0.3% |
  diagonalize:                             610.281   610.281   6.8% |--|
  rotate_psi:                              757.662   757.662   8.5% |--|
 Density:                                  525.700     0.008   0.0% |
  Atomic density matrices:                   1.865     1.865   0.0% |
  Mix:                                     205.201   205.201   2.3% ||
  Multipole moments:                         0.147     0.147   0.0% |
  Pseudo density:                          318.479   318.471   3.6% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              344.684     1.672   0.0% |
  Atomic:                                   70.187    44.613   0.5% |
   XC Correction:                           25.574    25.574   0.3% |
  Calculate atomic Hamiltonians:           178.069   178.069   2.0% ||
  Communicate:                               0.113     0.113   0.0% |
  Poisson:                                   1.357     1.357   0.0% |
  XC 3D grid:                               93.286    93.286   1.0% |
 Orthonormalize:                            30.538     0.003   0.0% |
  calc_s_matrix:                             5.444     5.444   0.1% |
  inverse-cholesky:                          0.421     0.421   0.0% |
  projections:                              16.286    16.286   0.2% |
  rotate_psi_s:                              8.382     8.382   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      43.599    43.599   0.5% |
-------------------------------------------------------------------
Total:                                              8919.999 100.0%

Memory usage: 1.04 GiB
Date: Mon Mar 27 12:47:49 2023
