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

User:   lacmarco@node040.cluster
Date:   Mon Mar 27 11:15:22 2023
Arch:   x86_64
Pid:    94018
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 ...

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

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

Reference energy: -8661686.411014

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 35093, 35158
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 40*40*140 grid
  Fine grid: 80*80*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.46 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 41
Number of atomic orbitals: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 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 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 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 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 Au     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:18:13  -151.300625
iter:   2 11:19:08  -141.311297  -1.32  -1.21
iter:   3 11:20:02  -136.966537  -1.47  -1.27
iter:   4 11:20:56  -182.326078  -0.67  -1.31
iter:   5 11:21:50  -128.507340  -0.98  -1.26
iter:   6 11:22:44  -121.238639  -1.70  -1.75
iter:   7 11:23:37  -120.930750  -2.34  -1.79
iter:   8 11:24:31  -119.820995  -2.03  -1.84
iter:   9 11:25:24  -117.518389  -2.42  -1.86
iter:  10 11:26:19  -117.334755  -2.56  -2.03
iter:  11 11:27:12  -117.419852c -2.71  -2.13
iter:  12 11:28:06  -117.214084c -3.41  -2.17
iter:  13 11:29:00  -117.127360c -3.01  -2.27
iter:  14 11:29:54  -118.030140  -3.02  -2.40
iter:  15 11:30:47  -117.068661  -3.24  -2.18
iter:  16 11:31:42  -117.027244  -3.77  -2.61
iter:  17 11:32:36  -117.011434c -3.84  -2.78
iter:  18 11:33:30  -117.009291c -4.19  -2.98
iter:  19 11:34:24  -117.002558c -4.51  -2.95
iter:  20 11:35:17  -117.009834c -4.74  -3.10
iter:  21 11:36:11  -117.001172c -4.56  -3.02
iter:  22 11:37:05  -117.000236c -5.36  -3.30
iter:  23 11:38:00  -116.999965c -5.56  -3.54
iter:  24 11:38:55  -117.000240c -5.43  -3.73
iter:  25 11:39:58  -117.000525c -6.33  -3.86
iter:  26 11:40:51  -117.000403c -6.36  -3.83
iter:  27 11:41:45  -117.000704c -6.52  -3.90
iter:  28 11:42:39  -117.000647c -6.74  -3.96
iter:  29 11:43:33  -117.000680c -6.70  -4.04c
iter:  30 11:44:26  -117.000617c -6.70  -4.14c
iter:  31 11:45:20  -117.000707c -7.30  -4.34c
iter:  32 11:46:16  -117.000671c -7.43c -4.53c

Converged after 32 iterations.

Dipole moment: (-2.539870, -0.134044, 0.230267) |e|*Ang

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

Kinetic:       -181.799850
Potential:      +10.023514
External:        +0.000000
XC:             +58.993180
Entropy (-ST):   -2.254163
Local:           -3.090433
--------------------------
Free energy:   -118.127752
Extrapolated:  -117.000671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25512    1.27136
  0   307     -0.23376    1.16988
  0   308     -0.21409    1.07309
  0   309     -0.19222    0.96387

  1   306     -0.24500    1.22389
  1   307     -0.22442    1.12420
  1   308     -0.21482    1.07669
  1   309     -0.18364    0.92113


Fermi level: -0.19945

No gap

Forces in eV/Ang:
  0 Au    0.00716    0.00513   -0.30720
  1 Pd   -0.00368    0.00009    0.09510
  2 Pd    0.00856    0.15876   -0.19194
  3 Pd    0.16630    0.00729   -0.19041
  4 Pd   -0.13132   -0.13504   -0.01238
  5 Au   -0.35268   -0.33595   -0.35635
  6 Pd   -0.15059   -0.15973    0.32925
  7 Pd   -0.12619   -0.12212    0.44349
  8 Pd    0.03190    0.00795   -0.24835
  9 Pd   -0.11552   -0.09481    0.37672
 10 Pd   -0.00569   -0.00164    0.23990
 11 Pd    0.00017    0.00115    0.10858
 12 Pd   -0.11009   -0.15807   -0.04537
 13 Pd   -0.26510   -0.00329   -0.40849
 14 Pd   -0.24251    0.13246   -0.12860
 15 Au   -0.17299    0.33026   -0.16683
 16 Pd   -0.26156    0.14771    0.19187
 17 Au   -0.34410    0.17384    0.56634
 18 Pd   -0.10049   -0.00327    0.21886
 19 Pd    0.00812    0.10719    0.23047
 20 Pd   -0.00476   -0.00238   -1.12317
 21 Pd   -0.00464   -0.00604    0.23439
 22 Pd    0.00415    0.00653    0.10595
 23 Pd    0.00188   -0.26871   -0.36613
 24 Pd   -0.16473   -0.10638   -0.05375
 25 Pd    0.12356   -0.27196   -0.09850
 26 Au    0.35166   -0.16778   -0.15304
 27 Au    0.20411   -0.37565    0.64698
 28 Pd    0.11293   -0.22632    0.18128
 29 Pd   -0.02089   -0.12122   -0.08738
 30 Pd    0.12561    0.02528   -0.07311
 31 Au   -0.00069    0.00002   -0.32979
 32 Pd    0.00113   -0.00367    0.13171
 33 Pd    0.11068    0.25671   -0.20664
 34 Pd    0.25497    0.10496   -0.20723
 35 Au    0.34640    0.36341   -0.37021
 36 Pd    0.12772    0.12306    0.02865
 37 Pd    0.26570    0.27203    0.33462
 38 Pd    0.24456    0.24899    0.44900
 39 Pd    0.09810    0.12683    0.37731
 40 Pd   -0.00542   -0.03608   -0.22523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988925    0.000513    9.969280    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993288    2.005456   10.009510    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989065    2.021323   11.986253    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010286    0.000729   11.986406    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975077   -0.013504   14.009657    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.958389    1.971852   13.975260    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973150    1.989474   16.049268    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981037   -0.012212   16.060691    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991399    0.000795   17.996955    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982104    1.995966   18.059461    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987640    4.010731   10.023990    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993673    6.016457   10.010858    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977200    6.000535   12.000910    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.967146    4.010566   11.964599    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.963958    4.024141   13.998034    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.976357    6.049368   13.994211    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.962053    6.031113   16.035529    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.959247    4.028279   16.072976    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.978160    4.010568   18.043676    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994469    6.027061   18.044836    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993181    4.010657   19.914920    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998640   -0.000604   10.023439    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983177    2.006101   10.010595    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999292    1.978576   11.968834    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.966289   -0.010638   12.000073    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011459   -0.027196   14.001045    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.017928    1.988669   13.995591    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.019515    1.967882   16.081040    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994054   -0.022632   16.034470    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997015   -0.012122   18.013051    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.995322    2.007975   18.014478    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999035    4.010897    9.967021    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982875    6.015975   10.013171    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.010172    6.042014   11.984783    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.008258    4.021391   11.984724    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.033744    4.047235   13.973874    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995534    6.028648   14.013760    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.025674    6.043545   16.049804    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.007218    4.035794   16.061243    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.008914    4.023577   18.059521    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982220    6.012734   17.999266    ( 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 11:47:45  -129.538250  -1.14
iter:   2 11:48:43  -176.469847  -1.00  -1.69
iter:   3 11:49:42  -122.929994  -1.45  -1.34
iter:   4 11:50:43  -118.907507  -2.05  -1.90
iter:   5 11:51:43  -118.985081  -2.48  -2.15
iter:   6 11:52:43  -117.726608  -3.28  -2.05
iter:   7 11:53:43  -117.447613  -2.63  -2.42
iter:   8 11:54:43  -117.375669  -3.59  -2.58
iter:   9 11:55:43  -117.354276c -3.67  -2.74
iter:  10 11:56:41  -117.354474c -4.18  -2.87
iter:  11 11:57:42  -117.363882c -4.37  -2.92
iter:  12 11:58:41  -117.347512c -4.67  -2.87
iter:  13 11:59:41  -117.345120c -4.57  -3.11
iter:  14 12:00:41  -117.346644c -4.65  -3.21
iter:  15 12:01:47  -117.345932c -5.04  -3.31
iter:  16 12:02:52  -117.344876c -4.95  -3.51
iter:  17 12:03:53  -117.345800c -5.22  -3.62
iter:  18 12:04:53  -117.343496c -5.56  -3.50
iter:  19 12:05:54  -117.343508c -6.00  -3.68
iter:  20 12:06:55  -117.343237c -6.03  -3.75
iter:  21 12:07:57  -117.343172c -5.91  -3.85
iter:  22 12:08:59  -117.343225c -6.08  -3.81
iter:  23 12:10:00  -117.343312c -6.51  -3.95
iter:  24 12:11:00  -117.343717c -6.09  -4.00
iter:  25 12:12:02  -117.343392c -6.93  -4.18c
iter:  26 12:13:03  -117.343406c -7.17  -4.51c
iter:  27 12:14:03  -117.343414c -7.32  -4.57c
iter:  28 12:15:03  -117.343337c -7.26  -4.54c
iter:  29 12:16:03  -117.343322c -7.65c -4.66c

Converged after 29 iterations.

Dipole moment: (-0.381486, 4.333799, 0.218983) |e|*Ang

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

Kinetic:       -186.116783
Potential:      +13.635516
External:        +0.000000
XC:             +59.388164
Entropy (-ST):   -2.276085
Local:           -3.112177
--------------------------
Free energy:   -118.481364
Extrapolated:  -117.343322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26113    1.27928
  0   307     -0.22534    1.10754
  0   308     -0.21335    1.04796
  0   309     -0.19193    0.94099

  1   306     -0.25332    1.24291
  1   307     -0.22788    1.12009
  1   308     -0.20438    1.00314
  1   309     -0.19417    0.95213


Fermi level: -0.20375

No gap

Forces in eV/Ang:
  0 Au   -0.01316   -0.01578   -0.14291
  1 Pd   -0.02126   -0.02440   -0.04019
  2 Pd   -0.04240   -0.09058   -0.18082
  3 Pd   -0.08409   -0.04189   -0.17188
  4 Pd   -0.05899   -0.07553   -0.05911
  5 Au    0.15087    0.13406    0.20149
  6 Pd    0.01946   -0.00835    0.05237
  7 Pd   -0.02726   -0.01234    0.10993
  8 Pd   -0.01334   -0.01964    0.03137
  9 Pd   -0.05885   -0.17652    0.17664
 10 Pd   -0.03149    0.01788   -0.01834
 11 Pd   -0.01982    0.02643    0.01788
 12 Pd   -0.03422    0.10470   -0.08493
 13 Pd    0.07474    0.02785   -0.03103
 14 Pd    0.03694    0.05441    0.10702
 15 Au    0.01033   -0.09748    0.09258
 16 Pd    0.01327    0.02496    0.04806
 17 Au    0.12338   -0.05719   -0.12178
 18 Pd   -0.21330    0.01584    0.20737
 19 Pd   -0.01034    0.20832    0.14721
 20 Pd   -0.02217    0.01594   -0.57501
 21 Pd    0.01483   -0.02645   -0.02172
 22 Pd    0.02288   -0.01497    0.01770
 23 Pd    0.03230    0.07086   -0.00208
 24 Pd    0.09675   -0.02934   -0.08624
 25 Pd    0.03918    0.04849    0.11370
 26 Au   -0.11577    0.03101    0.08717
 27 Au   -0.09807    0.18082   -0.17615
 28 Pd    0.04585   -0.00667    0.00764
 29 Pd    0.00874   -0.14248    0.19291
 30 Pd    0.12695   -0.00048    0.12389
 31 Au    0.02299    0.01797   -0.17271
 32 Pd    0.01993    0.01673   -0.01599
 33 Pd    0.00768   -0.03461   -0.12976
 34 Pd   -0.03930    0.00209   -0.12399
 35 Au   -0.11431   -0.13184    0.10218
 36 Pd    0.06190    0.04481    0.01347
 37 Pd   -0.06203   -0.06202    0.01490
 38 Pd   -0.02871   -0.04632    0.07956
 39 Pd    0.16628    0.05842    0.11419
 40 Pd    0.02101    0.01311    0.10021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.987684   -0.001048    9.947735    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.990963    2.002877   10.007250    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.984761    2.015068   11.963113    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004876   -0.003549   11.964243    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.966089   -0.024319   14.003146    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.966960    1.978996   13.989107    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972055    1.985247   16.061700    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.975512   -0.016073   16.081602    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990656   -0.001117   17.995073    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.973462    1.975314   18.086028    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984190    4.012587   10.027073    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991581    6.019276   10.015021    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.971276    6.008299   11.990978    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.969500    4.013442   11.952765    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.962787    4.032669   14.006660    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.973828    6.045974   14.000509    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.957980    6.036845   16.044629    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.965091    4.025871   16.071955    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.953499    4.012175   18.070189    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993545    6.051336   18.065229    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.990736    4.012293   19.830596    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000111   -0.003528   10.026049    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.985684    2.004654   10.014685    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.002747    1.980444   11.960949    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.973072   -0.015968   11.989827    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.018190   -0.027762   14.011007    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.013048    1.988435   14.001606    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.013417    1.979140   16.075957    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.001267   -0.028076   16.039073    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997502   -0.029727   18.031623    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.011377    2.008454   18.026050    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.001451    4.012798    9.941852    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.985006    6.017667   10.014238    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.013301    6.043728   11.966735    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.009440    4.023810   11.967273    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.028908    4.040902   13.976928    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.004755    6.035964   14.015784    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.024677    6.042682   16.058386    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.009302    4.036109   16.079057    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.028552    4.032410   18.079497    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984328    6.013365   18.005149    ( 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 12:17:48  -120.090987  -1.83
iter:   2 12:18:47  -124.383426  -1.81  -1.98
iter:   3 12:19:50  -121.819255  -2.07  -1.87
iter:   4 12:20:50  -117.580657  -2.91  -1.95
iter:   5 12:21:50  -117.482782  -3.26  -2.69
iter:   6 12:22:51  -117.451553c -4.00  -2.76
iter:   7 12:23:49  -117.434470c -3.99  -2.93
iter:   8 12:24:47  -117.437281c -4.37  -3.11
iter:   9 12:25:45  -117.430328c -4.71  -3.12
iter:  10 12:26:45  -117.429511c -5.01  -3.29
iter:  11 12:27:43  -117.429806c -5.16  -3.44
iter:  12 12:28:43  -117.429763c -5.24  -3.48
iter:  13 12:29:42  -117.430112c -5.60  -3.66
iter:  14 12:30:41  -117.429504c -6.04  -3.78
iter:  15 12:31:40  -117.429920c -5.65  -3.71
iter:  16 12:32:38  -117.429345c -5.97  -3.86
iter:  17 12:33:36  -117.429301c -6.42  -4.03c
iter:  18 12:34:36  -117.429069c -6.61  -4.05c
iter:  19 12:35:36  -117.428890c -6.43  -4.25c
iter:  20 12:36:37  -117.429094c -7.25  -4.39c
iter:  21 12:37:37  -117.428931c -7.04  -4.33c
iter:  22 12:38:38  -117.429027c -7.21  -4.47c
iter:  23 12:39:38  -117.429063c -7.25  -4.61c
iter:  24 12:40:39  -117.429089c -7.74c -4.62c

Converged after 24 iterations.

Dipole moment: (0.239432, 6.824899, 0.206845) |e|*Ang

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

Kinetic:       -189.283699
Potential:      +16.178008
External:        +0.000000
XC:             +59.906836
Entropy (-ST):   -2.272727
Local:           -3.093872
--------------------------
Free energy:   -118.565453
Extrapolated:  -117.429089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27164    1.28519
  0   307     -0.23094    1.08958
  0   308     -0.22093    1.03974
  0   309     -0.20166    0.94345

  1   306     -0.26052    1.23332
  1   307     -0.23393    1.10437
  1   308     -0.21208    0.99553
  1   309     -0.20320    0.95116


Fermi level: -0.21298

No gap

Forces in eV/Ang:
  0 Au   -0.01877   -0.02014   -0.16285
  1 Pd    0.00969    0.00275   -0.07129
  2 Pd    0.02366   -0.05161    0.05499
  3 Pd   -0.04853    0.02266    0.05204
  4 Pd    0.06910    0.07300   -0.04485
  5 Au   -0.02123   -0.02021    0.00389
  6 Pd    0.04477    0.04205   -0.02350
  7 Pd    0.03882    0.01990   -0.01730
  8 Pd   -0.05612   -0.02375    0.12858
  9 Pd    0.01017   -0.17284   -0.02640
 10 Pd   -0.00203    0.02790   -0.08066
 11 Pd   -0.02206   -0.00582   -0.05771
 12 Pd    0.03205    0.04282   -0.02617
 13 Pd    0.06201   -0.00301    0.03320
 14 Pd    0.00597   -0.03845    0.01914
 15 Au    0.05639   -0.01164    0.00503
 16 Pd    0.08330   -0.07058    0.05141
 17 Au    0.01044   -0.00287    0.15199
 18 Pd   -0.14030    0.03129    0.00499
 19 Pd   -0.02941    0.13422   -0.00896
 20 Pd   -0.02205    0.03222   -0.12056
 21 Pd    0.02547    0.00582   -0.08167
 22 Pd   -0.01215   -0.02058   -0.05762
 23 Pd   -0.00358    0.05773    0.03430
 24 Pd    0.04097    0.03479   -0.02119
 25 Pd   -0.03908    0.00948    0.02360
 26 Au   -0.00629    0.05645    0.00673
 27 Au   -0.02279    0.02890    0.08563
 28 Pd   -0.06757    0.07842    0.03629
 29 Pd    0.05992    0.00435    0.09568
 30 Pd   -0.00750   -0.05568    0.08068
 31 Au    0.00107   -0.00484   -0.12650
 32 Pd    0.01570    0.01451   -0.10218
 33 Pd   -0.01854   -0.07820    0.04109
 34 Pd   -0.07787   -0.01777    0.03794
 35 Au    0.00587    0.01351    0.00442
 36 Pd   -0.06610   -0.07402   -0.01184
 37 Pd   -0.05169   -0.06187   -0.01921
 38 Pd   -0.03214   -0.04613   -0.01605
 39 Pd    0.16182   -0.00097   -0.04190
 40 Pd    0.01543    0.04654    0.14059

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.985079   -0.003931    9.919833    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991319    2.002343    9.998494    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.986167    2.007604   11.961016    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998094   -0.002258   11.962130    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.970666   -0.019906   13.995604    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.965668    1.977426   13.992533    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976293    1.988076   16.064592    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977681   -0.015572   16.088586    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.983909   -0.004530   18.008522    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.971248    1.947513   18.093512    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.982773    4.016504   10.019661    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.988271    6.019533   10.010079    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972586    6.015226   11.984354    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.976400    4.014030   11.950854    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.961978    4.031574   14.011207    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.978861    6.044996   14.002431    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.965274    6.031082   16.054644    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.966680    4.025535   16.092245    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.928188    4.016401   18.080640    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989791    6.075830   18.072040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.987287    4.016643   19.782975    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.003597   -0.003842   10.018334    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.985100    2.001764   10.009716    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.003485    1.986658   11.960682    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.979423   -0.014119   11.983651    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.016380   -0.028090   14.016669    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.012307    1.994265   14.003699    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.009632    1.984574   16.087407    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.996195   -0.021654   16.045748    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.004664   -0.035646   18.048746    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.016427    2.002136   18.039127    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.002381    4.012859    9.916942    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.987582    6.019933   10.003102    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012663    6.036229   11.964621    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.001795    4.022999   11.964983    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.029598    4.042075   13.976753    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.000594    6.030207   14.015189    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.019455    6.036328   16.060527    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.007326    4.031905   16.085182    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.054725    4.035830   18.082948    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.986833    6.018920   18.022718    ( 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 12:42:08  -119.545489  -2.20
iter:   2 12:43:08  -144.729121  -1.59  -2.05
iter:   3 12:44:05  -119.394621  -2.08  -1.55
iter:   4 12:45:10  -117.532989  -2.63  -2.19
iter:   5 12:46:09  -117.505287  -3.49  -2.81
iter:   6 12:47:08  -117.494880c -4.12  -2.85
iter:   7 12:48:07  -117.478129c -4.60  -2.96
iter:   8 12:49:05  -117.475907c -4.50  -3.14
iter:   9 12:50:05  -117.472100c -4.70  -3.24
iter:  10 12:51:04  -117.470692c -5.14  -3.41
iter:  11 12:52:04  -117.470855c -5.38  -3.52
iter:  12 12:53:03  -117.470731c -5.42  -3.67
iter:  13 12:54:03  -117.471712c -5.64  -3.66
iter:  14 12:55:02  -117.470677c -5.84  -3.81
iter:  15 12:56:01  -117.470227c -6.09  -3.60
iter:  16 12:57:00  -117.470169c -6.33  -4.09c
iter:  17 12:58:00  -117.470178c -6.49  -4.24c
iter:  18 12:59:00  -117.470125c -7.02  -4.37c
iter:  19 13:00:00  -117.470169c -6.96  -4.51c
iter:  20 13:00:59  -117.470166c -7.39  -4.70c
iter:  21 13:01:59  -117.470204c -7.61c -4.82c

Converged after 21 iterations.

Dipole moment: (0.473804, 6.729939, 0.196127) |e|*Ang

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

Kinetic:       -193.734672
Potential:      +19.877641
External:        +0.000000
XC:             +60.614061
Entropy (-ST):   -2.265437
Local:           -3.094516
--------------------------
Free energy:   -118.602922
Extrapolated:  -117.470204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28106    1.28838
  0   307     -0.23978    1.09019
  0   308     -0.22813    1.03218
  0   309     -0.21037    0.94343

  1   306     -0.27011    1.23744
  1   307     -0.24058    1.09414
  1   308     -0.22109    0.99697
  1   309     -0.20977    0.94043


Fermi level: -0.22170

No gap

Forces in eV/Ang:
  0 Au    0.00437    0.00754   -0.09683
  1 Pd    0.00611    0.00290   -0.03715
  2 Pd    0.01687    0.01691    0.00784
  3 Pd    0.01713    0.01482    0.00702
  4 Pd    0.00400    0.00531    0.04249
  5 Au    0.01155    0.02267    0.00344
  6 Pd    0.01357    0.00700    0.00385
  7 Pd    0.01779    0.01119   -0.04855
  8 Pd   -0.06681   -0.00960    0.08179
  9 Pd    0.00786   -0.09290   -0.04309
 10 Pd   -0.00097    0.00050   -0.02188
 11 Pd    0.00384   -0.00345   -0.04554
 12 Pd    0.01804   -0.01770    0.00253
 13 Pd    0.00671   -0.01832    0.00598
 14 Pd    0.03720   -0.00576   -0.01346
 15 Au   -0.00885   -0.01927    0.00678
 16 Pd   -0.00236    0.00163   -0.00669
 17 Au   -0.00375   -0.01210    0.15729
 18 Pd   -0.07577    0.00471   -0.04021
 19 Pd   -0.00610    0.06912   -0.03288
 20 Pd   -0.00245    0.01689    0.01848
 21 Pd    0.00236    0.00131   -0.02227
 22 Pd   -0.00526    0.00067   -0.04482
 23 Pd   -0.01934    0.00528    0.00423
 24 Pd   -0.01770    0.01649    0.00465
 25 Pd   -0.00338    0.02803   -0.01527
 26 Au   -0.00847   -0.00633    0.00730
 27 Au   -0.00194   -0.01428    0.06892
 28 Pd   -0.01462    0.00796    0.00091
 29 Pd    0.06529    0.01896    0.04973
 30 Pd   -0.02034   -0.06288    0.05825
 31 Au   -0.00058   -0.00145   -0.06113
 32 Pd   -0.00848   -0.00490   -0.06365
 33 Pd   -0.00865   -0.00363   -0.00961
 34 Pd   -0.00466   -0.00801   -0.01101
 35 Au   -0.03340   -0.02363    0.04818
 36 Pd    0.00198    0.00096    0.01570
 37 Pd    0.00776   -0.01158    0.02211
 38 Pd   -0.00966   -0.00274   -0.03384
 39 Pd    0.08535   -0.00176   -0.03798
 40 Pd    0.00321    0.05924    0.06934

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.984608   -0.004065    9.889919    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991953    2.002105    9.989125    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988508    2.006565   11.956744    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997508   -0.000280   11.957916    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971020   -0.019767   13.998366    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.968352    1.981514   13.996648    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.979583    1.989191   16.069041    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980055   -0.014507   16.087966    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.970777   -0.007641   18.025673    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.969878    1.918663   18.094982    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.981427    4.018344   10.014408    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.987288    6.019634   10.002019    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.974632    6.016246   11.980386    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980107    4.011893   11.948349    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.967106    4.032093   14.012253    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.978566    6.041272   14.005255    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.966417    6.030575   16.059155    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.967433    4.023205   16.124876    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.902152    4.018970   18.083444    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.987309    6.100449   18.073517    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.985180    4.021198   19.751084    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.005501   -0.004330   10.012812    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984554    2.000562   10.001745    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.001360    1.989793   11.959310    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.980037   -0.012006   11.980107    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.016657   -0.024159   14.018121    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.010114    1.995112   14.006628    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.006990    1.986060   16.102133    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.993607   -0.019416   16.049377    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.017664   -0.038349   18.066321    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.018298    1.990016   18.055248    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.003096    4.013026    9.893027    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.987576    6.020292    9.989371    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011798    6.033591   11.958560    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.998835    4.022027   11.958754    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.023957    4.037882   13.984547    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.001379    6.029881   14.017902    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.018913    6.032345   16.066855    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.005760    4.030300   16.085987    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.081598    4.038649   18.082492    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.988647    6.030398   18.040917    ( 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 13:03:24  -119.400473  -2.23
iter:   2 13:04:22  -142.102649  -1.65  -2.07
iter:   3 13:05:20  -119.066844  -2.13  -1.57
iter:   4 13:06:19  -117.538035  -2.67  -2.23
iter:   5 13:07:17  -117.523776  -3.62  -2.83
iter:   6 13:08:13  -117.518553c -4.05  -2.86
iter:   7 13:09:07  -117.497266c -4.78  -2.94
iter:   8 13:10:05  -117.494608c -4.47  -3.18
iter:   9 13:11:04  -117.492360c -4.91  -3.33
iter:  10 13:12:03  -117.490960c -5.24  -3.43
iter:  11 13:13:01  -117.490841c -5.59  -3.57
iter:  12 13:13:59  -117.491064c -5.46  -3.67
iter:  13 13:14:57  -117.491290c -5.78  -3.85
iter:  14 13:15:55  -117.490323c -5.95  -3.98
iter:  15 13:16:47  -117.490627c -6.28  -3.89
iter:  16 13:17:43  -117.490374c -6.62  -4.22c
iter:  17 13:18:43  -117.490355c -6.90  -4.35c
iter:  18 13:19:41  -117.490506c -6.97  -4.34c
iter:  19 13:20:38  -117.490482c -7.25  -4.45c
iter:  20 13:21:36  -117.490538c -7.42c -4.60c

Converged after 20 iterations.

Dipole moment: (0.730340, 6.487231, 0.187824) |e|*Ang

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

Kinetic:       -197.722634
Potential:      +23.157127
External:        +0.000000
XC:             +61.316238
Entropy (-ST):   -2.258366
Local:           -3.112086
--------------------------
Free energy:   -118.619721
Extrapolated:  -117.490538

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29017    1.29111
  0   307     -0.24787    1.08809
  0   308     -0.23393    1.01858
  0   309     -0.21833    0.94066

  1   306     -0.28150    1.25097
  1   307     -0.24863    1.09183
  1   308     -0.22817    0.98982
  1   309     -0.21628    0.93045


Fermi level: -0.23021

No gap

Forces in eV/Ang:
  0 Au    0.00626    0.00928    0.00661
  1 Pd    0.00510    0.00475   -0.01127
  2 Pd    0.00119    0.00560    0.00572
  3 Pd    0.00375    0.00038    0.00640
  4 Pd    0.00378    0.01043    0.02694
  5 Au   -0.01498    0.00800    0.00179
  6 Pd   -0.02653   -0.01580    0.00988
  7 Pd   -0.00287   -0.00869   -0.04717
  8 Pd   -0.03225   -0.00044    0.01092
  9 Pd   -0.00081    0.00852    0.01031
 10 Pd    0.00914   -0.00796    0.00065
 11 Pd    0.00705   -0.00435   -0.01774
 12 Pd   -0.00170   -0.00285   -0.00738
 13 Pd    0.00041   -0.00245   -0.02270
 14 Pd    0.01665   -0.01460   -0.00462
 15 Au    0.00738   -0.00853    0.00901
 16 Pd   -0.02723    0.01709   -0.00912
 17 Au   -0.02383    0.01154    0.09361
 18 Pd    0.00973   -0.00703   -0.02396
 19 Pd    0.00341   -0.00588   -0.01821
 20 Pd    0.01119   -0.00852    0.03036
 21 Pd   -0.00488    0.00746    0.00081
 22 Pd   -0.00346    0.00295   -0.01660
 23 Pd   -0.00362    0.00121   -0.02459
 24 Pd   -0.00087   -0.00352   -0.00371
 25 Pd   -0.00893   -0.00909   -0.02280
 26 Au    0.01817   -0.00027   -0.00845
 27 Au    0.03439   -0.04748    0.03308
 28 Pd    0.00147   -0.01156   -0.01031
 29 Pd    0.03789    0.02361    0.00102
 30 Pd   -0.02308   -0.03896    0.01334
 31 Au   -0.00718   -0.00502    0.00966
 32 Pd   -0.00459   -0.00060   -0.00898
 33 Pd    0.00219   -0.00603    0.01397
 34 Pd   -0.00585    0.00359    0.01368
 35 Au   -0.00371    0.01760    0.02094
 36 Pd   -0.01307   -0.00485   -0.00811
 37 Pd    0.02500    0.03634    0.01001
 38 Pd    0.01779    0.01333   -0.04490
 39 Pd   -0.00869   -0.00310    0.01982
 40 Pd    0.00270    0.03329    0.00208

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.985138   -0.003180    9.886880    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992520    2.002511    9.986503    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988741    2.006405   11.956477    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997217   -0.000171   11.957760    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971525   -0.018599   14.001234    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.967796    1.983574   13.998412    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977271    1.987744   16.070491    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980050   -0.015282   16.082765    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.965671   -0.008155   18.029246    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.969508    1.915603   18.096715    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.982175    4.017800   10.013471    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.987822    6.019258    9.999094    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.974662    6.016747   11.978751    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981228    4.011535   11.945834    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.969808    4.030540   14.012472    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.979714    6.039255   14.007081    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.963998    6.032215   16.058808    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.965678    4.023883   16.137950    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.899436    4.018602   18.081830    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.987309    6.103413   18.072093    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.986063    4.020854   19.749280    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.005288   -0.003639   10.011853    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984177    2.000640    9.998957    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000888    1.990921   11.956797    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.980682   -0.012144   11.978939    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.015649   -0.024360   14.016371    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.011142    1.995603   14.006485    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.009919    1.982074   16.106240    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.993435   -0.020112   16.048590    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.023372   -0.036510   18.069336    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.016356    1.984321   18.059133    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.002469    4.012547    9.890895    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.987202    6.020383    9.986575    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011857    6.032079   11.959241    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.997292    4.022214   11.959403    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.022266    4.038641   13.988361    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.999970    6.029186   14.017254    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.021019    6.035354   16.068339    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.007192    4.031103   16.081037    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.084368    4.038739   18.084773    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.989268    6.035435   18.043934    ( 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 13:23:04  -117.550537  -3.46
iter:   2 13:24:12  -118.590858  -3.24  -2.83
iter:   3 13:25:16  -117.509394  -3.53  -2.19
iter:   4 13:26:25  -117.496249  -4.48  -3.11
iter:   5 13:27:24  -117.495167c -5.39  -3.55
iter:   6 13:28:35  -117.494360c -5.43  -3.66
iter:   7 13:29:31  -117.493957c -5.73  -3.84
iter:   8 13:30:28  -117.493744c -6.23  -3.98
iter:   9 13:31:18  -117.494409c -6.49  -4.01c
iter:  10 13:32:05  -117.493791c -6.51  -3.93
iter:  11 13:32:54  -117.494030c -6.57  -4.22c
iter:  12 13:33:48  -117.494042c -7.05  -4.39c
iter:  13 13:34:48  -117.494002c -7.12  -4.48c
iter:  14 13:35:43  -117.494015c -7.26  -4.56c
iter:  15 13:36:39  -117.493874c -7.52c -4.60c

Converged after 15 iterations.

Dipole moment: (0.805842, 6.382503, 0.188378) |e|*Ang

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

Kinetic:       -198.838305
Potential:      +24.118992
External:        +0.000000
XC:             +61.472889
Entropy (-ST):   -2.257749
Local:           -3.118576
--------------------------
Free energy:   -118.622749
Extrapolated:  -117.493874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29212    1.29076
  0   307     -0.25018    1.08946
  0   308     -0.23530    1.01528
  0   309     -0.22000    0.93887

  1   306     -0.28523    1.25890
  1   307     -0.25140    1.09548
  1   308     -0.22995    0.98852
  1   309     -0.21729    0.92537


Fermi level: -0.23224

No gap

Forces in eV/Ang:
  0 Au    0.00576    0.00665    0.00808
  1 Pd    0.00024   -0.00032   -0.01641
  2 Pd    0.00250    0.00477   -0.00166
  3 Pd    0.00224   -0.00072    0.00503
  4 Pd    0.00187   -0.00385   -0.00507
  5 Au    0.00108    0.01132    0.00211
  6 Pd   -0.01107   -0.00960    0.01007
  7 Pd   -0.00380    0.00480    0.00047
  8 Pd    0.00228    0.00124    0.00254
  9 Pd   -0.00152   -0.00728    0.00675
 10 Pd    0.00064   -0.00621   -0.00548
 11 Pd    0.00726    0.00096   -0.01775
 12 Pd    0.00249   -0.00524    0.00263
 13 Pd   -0.00361    0.00079   -0.00869
 14 Pd    0.01337    0.00174   -0.00638
 15 Au   -0.00882   -0.01096   -0.00129
 16 Pd   -0.01221    0.00701   -0.01061
 17 Au    0.00021   -0.00356    0.02921
 18 Pd   -0.00397   -0.00602    0.00329
 19 Pd    0.00340    0.00638    0.00326
 20 Pd    0.00137   -0.00203    0.01963
 21 Pd   -0.00483   -0.00019   -0.00467
 22 Pd    0.00065    0.00560   -0.01646
 23 Pd   -0.00131   -0.00100   -0.00406
 24 Pd   -0.00282   -0.00135   -0.00123
 25 Pd   -0.00005    0.00469   -0.02276
 26 Au   -0.00178   -0.00436   -0.01783
 27 Au    0.00792   -0.01139    0.00258
 28 Pd    0.00288   -0.00638   -0.02489
 29 Pd    0.00332    0.01087    0.00602
 30 Pd   -0.01013   -0.00433    0.01088
 31 Au    0.00044    0.00133    0.00060
 32 Pd   -0.00506   -0.00343   -0.00731
 33 Pd   -0.00018    0.00159   -0.00218
 34 Pd    0.00304    0.00214    0.00243
 35 Au   -0.00771   -0.00439    0.01654
 36 Pd    0.00255    0.00253   -0.01806
 37 Pd    0.01234    0.01409    0.00761
 38 Pd   -0.00039    0.00642   -0.00049
 39 Pd    0.00940   -0.00176    0.00804
 40 Pd    0.00100   -0.00193    0.00027

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    27.767    27.766   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    121.173   121.173   1.4% ||
Hamiltonian:                                17.718     0.083   0.0% |
 Atomic:                                     4.550     3.548   0.0% |
  XC Correction:                             1.002     1.002   0.0% |
 Calculate atomic Hamiltonians:              9.410     9.410   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 3.608     3.608   0.0% |
LCAO initialization:                       101.030     0.372   0.0% |
 LCAO eigensolver:                           6.085     0.002   0.0% |
  Calculate projections:                     0.041     0.041   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.417     0.417   0.0% |
  Potential matrix:                          5.528     5.528   0.1% |
  Sum over cells:                            0.050     0.050   0.0% |
 LCAO to grid:                              93.289    93.289   1.1% |
 Set positions (LCAO WFS):                   1.283     0.293   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.698     0.698   0.0% |
  ST tci:                                    0.226     0.226   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.702     0.702   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                                8187.994   736.581   8.7% |--|
 Davidson:                                6419.176  1287.897  15.2% |-----|
  Apply H:                                 682.175   668.004   7.9% |--|
   HMM T:                                   14.170    14.170   0.2% |
  Subspace diag:                          1086.607     0.047   0.0% |
   calc_h_matrix:                          792.739   148.234   1.7% ||
    Apply H:                               644.506   630.727   7.4% |--|
     HMM T:                                 13.779    13.779   0.2% |
   diagonalize:                             52.672    52.672   0.6% |
   rotate_psi:                             241.149   241.149   2.8% ||
  calc. matrices:                         2279.951  1000.063  11.8% |----|
   Apply H:                               1279.888  1253.113  14.7% |-----|
    HMM T:                                  26.775    26.775   0.3% |
  diagonalize:                             611.607   611.607   7.2% |--|
  rotate_psi:                              470.940   470.940   5.5% |-|
 Density:                                  649.286     0.010   0.0% |
  Atomic density matrices:                   2.650     2.650   0.0% |
  Mix:                                     254.506   254.506   3.0% ||
  Multipole moments:                         0.144     0.144   0.0% |
  Pseudo density:                          391.975   391.967   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              360.026     1.724   0.0% |
  Atomic:                                   80.007    57.485   0.7% |
   XC Correction:                           22.522    22.522   0.3% |
  Calculate atomic Hamiltonians:           194.016   194.016   2.3% ||
  Communicate:                               0.082     0.082   0.0% |
  Poisson:                                   1.226     1.226   0.0% |
  XC 3D grid:                               82.971    82.971   1.0% |
 Orthonormalize:                            22.925     0.003   0.0% |
  calc_s_matrix:                             3.015     3.015   0.0% |
  inverse-cholesky:                          0.732     0.732   0.0% |
  projections:                              13.793    13.793   0.2% |
  rotate_psi_s:                              5.382     5.382   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      41.406    41.406   0.5% |
-------------------------------------------------------------------
Total:                                              8497.833 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:36:59 2023
