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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 09:56:33 2023
Arch:   x86_64
Pid:    94208
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: 184.17 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     Pd Pd     Pd  |  
 |    AuPd      AuAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Au    |  
 | Pd |    PdPd      Au   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

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

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:58:18  -153.514495
iter:   2 09:58:51  -143.277705  -1.24  -1.20
iter:   3 09:59:25  -136.488657  -1.61  -1.27
iter:   4 09:59:59  -152.915097  -0.69  -1.31
iter:   5 10:00:33  -125.855458  -1.14  -1.38
iter:   6 10:01:08  -120.779025  -2.06  -1.73
iter:   7 10:01:42  -120.064359  -1.95  -1.84
iter:   8 10:02:16  -118.982648  -2.46  -1.89
iter:   9 10:02:50  -118.488065  -2.63  -2.00
iter:  10 10:03:24  -118.399559  -2.93  -2.11
iter:  11 10:03:59  -118.132676  -3.07  -2.18
iter:  12 10:04:33  -117.867298  -2.68  -2.28
iter:  13 10:05:07  -117.884085c -3.14  -2.47
iter:  14 10:05:41  -117.839056c -3.87  -2.60
iter:  15 10:06:15  -117.804404c -3.69  -2.62
iter:  16 10:06:49  -117.805623c -3.92  -2.83
iter:  17 10:07:22  -117.808710c -4.36  -2.92
iter:  18 10:07:57  -117.796291c -4.37  -2.92
iter:  19 10:08:31  -117.796335c -4.81  -3.18
iter:  20 10:09:05  -117.796147c -5.25  -3.27
iter:  21 10:09:39  -117.795787c -5.15  -3.39
iter:  22 10:10:13  -117.795570c -5.62  -3.56
iter:  23 10:10:48  -117.795363c -5.70  -3.73
iter:  24 10:11:22  -117.795918c -5.95  -3.81
iter:  25 10:11:57  -117.794998c -6.23  -3.71
iter:  26 10:12:32  -117.794829c -6.37  -4.01c
iter:  27 10:13:16  -117.794765c -6.54  -4.19c
iter:  28 10:13:53  -117.794774c -6.94  -4.32c
iter:  29 10:14:28  -117.794807c -7.20  -4.44c
iter:  30 10:15:02  -117.794808c -7.48c -4.56c

Converged after 30 iterations.

Dipole moment: (-4.052616, -0.129428, 0.049807) |e|*Ang

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

Kinetic:       -195.482894
Potential:      +23.594165
External:        +0.000000
XC:             +58.025149
Entropy (-ST):   -2.246045
Local:           -2.808206
--------------------------
Free energy:   -118.917830
Extrapolated:  -117.794808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39329    1.49225
  0   304     -0.35269    1.32393
  0   305     -0.33693    1.25168
  0   306     -0.29970    1.07094

  1   303     -0.31739    1.15816
  1   304     -0.29436    1.04431
  1   305     -0.28456    0.99537
  1   306     -0.25465    0.84702


Fermi level: -0.28549

No gap

Forces in eV/Ang:
  0 Pd    0.00261    0.00515    0.12415
  1 Pd   -0.20736   -0.08773    0.05651
  2 Pd    0.26925   -0.00058   -0.05133
  3 Pd   -0.13575    0.02970    0.08557
  4 Pd    0.13951   -0.13631   -0.00781
  5 Pd   -0.11634   -0.11192    0.01819
  6 Pd    0.07757   -0.28424    0.16010
  7 Pd   -0.16047    0.00511    0.04523
  8 Pd   -0.00470    0.00544   -0.25044
  9 Pd   -0.07826   -0.15078    0.13863
 10 Pd   -0.00827   -0.01654    0.14057
 11 Au   -0.12521    0.13473   -0.30401
 12 Pd   -0.16223    0.00876    0.10172
 13 Pd   -0.28400   -0.02755    0.11050
 14 Pd    0.13370    0.12387   -0.20167
 15 Pd    0.01500    0.11779   -0.14795
 16 Pd   -0.03961    0.28407    0.01886
 17 Au   -0.00897   -0.01315   -0.01458
 18 Pd   -0.12758    0.00241    0.21441
 19 Pd   -0.08039    0.16410    0.10705
 20 Au   -0.00548   -0.01606   -0.52853
 21 Pd   -0.00033   -0.12170    0.00624
 22 Au    0.30843   -0.11683   -0.53422
 23 Au   -0.36933   -0.22059    0.08801
 24 Pd    0.13076   -0.39000   -0.05702
 25 Pd   -0.14438   -0.27313    0.15304
 26 Au    0.16832   -0.16110    0.00035
 27 Pd   -0.08935   -0.12172    0.06645
 28 Pd    0.15790   -0.11433    0.05603
 29 Au    0.01775   -0.00003    0.28959
 30 Pd    0.08330   -0.04497   -0.03701
 31 Au    0.02333    0.17916   -0.52172
 32 Pd    0.07336    0.08649    0.16104
 33 Pd    0.16117    0.15349    0.21505
 34 Pd    0.28803    0.38562    0.02383
 35 Pd   -0.13526    0.26059   -0.09143
 36 Pd   -0.01082    0.12316   -0.11394
 37 Pd    0.04670    0.12461   -0.08015
 38 Au    0.00551    0.16511    0.39524
 39 Pd    0.13102    0.00811    0.22230
 40 Pd    0.07290    0.04196   -0.05533

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988471    0.000515   10.012415    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.972920    1.996675   10.005651    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.015134    2.005390   12.000315    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980082    0.002970   12.014005    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002160   -0.013631   14.010114    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.982023    1.994255   14.012714    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.995966    1.977024   16.032352    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977609    0.000511   16.020866    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987739    0.000544   17.996745    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985830    1.990369   18.035653    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987382    4.009240   10.014057    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.981135    6.029815    9.969599    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.971987    6.017218   12.015620    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.965257    4.008140   12.016497    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001579    4.023282   13.990728    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.995156    6.028121   13.996100    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984249    6.044749   16.018229    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992760    4.009580   16.014884    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.975451    4.011136   18.043231    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985618    6.032752   18.032495    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993108    4.009289   19.974384    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999071   -0.012170   10.000624    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.013605    1.993765    9.946578    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.962171    1.983388   12.014249    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995838   -0.039000   11.999746    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984666   -0.027313   14.026199    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.999594    1.989338   14.010930    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.990169    1.993275   16.022987    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.998552   -0.011433   16.021945    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.000879   -0.000003   18.050749    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.991092    2.000950   18.018089    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.001437    4.028810    9.947828    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.990097    6.024991   10.016104    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.015221    6.031691   12.026952    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.011565    4.049457   12.007831    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.985578    4.036954   14.001752    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981679    6.028658   13.999501    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003774    6.028803   16.008328    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.983313    4.027406   16.055867    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.012206    4.011706   18.044019    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.990051    6.020538   18.016257    ( 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 10:16:13  -123.204302  -1.56
iter:   2 10:17:05  -152.779418  -1.32  -1.86
iter:   3 10:17:48  -121.066548  -1.90  -1.47
iter:   4 10:18:23  -118.392298  -2.29  -2.02
iter:   5 10:18:58  -118.284594  -3.14  -2.41
iter:   6 10:19:34  -118.215590c -3.11  -2.43
iter:   7 10:20:09  -118.021582c -3.61  -2.43
iter:   8 10:20:45  -117.982043c -3.50  -2.72
iter:   9 10:21:21  -117.975563c -4.10  -2.94
iter:  10 10:21:56  -117.975533c -4.59  -3.05
iter:  11 10:22:31  -117.972704c -4.96  -3.09
iter:  12 10:23:07  -117.979660c -4.62  -3.17
iter:  13 10:23:43  -117.971823c -4.95  -3.10
iter:  14 10:24:18  -117.970171c -5.13  -3.32
iter:  15 10:24:54  -117.970476c -5.18  -3.52
iter:  16 10:25:30  -117.970213c -5.44  -3.69
iter:  17 10:26:06  -117.970117c -5.72  -3.81
iter:  18 10:26:42  -117.970051c -5.97  -3.83
iter:  19 10:27:18  -117.970095c -6.25  -3.89
iter:  20 10:27:55  -117.969860c -6.18  -3.75
iter:  21 10:28:30  -117.969806c -6.49  -4.02c
iter:  22 10:29:06  -117.969766c -6.62  -4.10c
iter:  23 10:29:42  -117.969759c -6.86  -4.17c
iter:  24 10:30:18  -117.969756c -6.75  -4.23c
iter:  25 10:30:53  -117.969991c -6.99  -4.37c
iter:  26 10:31:29  -117.969776c -6.86  -4.11c
iter:  27 10:32:05  -117.969791c -7.38  -4.39c
iter:  28 10:32:41  -117.969781c -7.12  -4.56c
iter:  29 10:33:17  -117.969772c -7.52c -4.75c

Converged after 29 iterations.

Dipole moment: (-3.105751, 4.431870, 0.055927) |e|*Ang

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

Kinetic:       -200.846693
Potential:      +28.045985
External:        +0.000000
XC:             +58.805474
Entropy (-ST):   -2.255417
Local:           -2.846829
--------------------------
Free energy:   -119.097481
Extrapolated:  -117.969772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39349    1.47888
  0   304     -0.35445    1.31521
  0   305     -0.33393    1.22005
  0   306     -0.30087    1.05834

  1   303     -0.32294    1.16716
  1   304     -0.30063    1.05716
  1   305     -0.28272    0.96768
  1   306     -0.25618    0.83644


Fermi level: -0.28919

No gap

Forces in eV/Ang:
  0 Pd    0.01832   -0.03053    0.03806
  1 Pd   -0.06300   -0.01644   -0.01111
  2 Pd   -0.07041   -0.04580   -0.00409
  3 Pd   -0.07413   -0.13190   -0.02121
  4 Pd    0.03554   -0.04038   -0.02760
  5 Pd   -0.04591   -0.03269    0.11916
  6 Pd   -0.00603    0.03583    0.01961
  7 Pd    0.04656   -0.02940    0.07588
  8 Pd   -0.01035   -0.01431   -0.01894
  9 Pd   -0.03211   -0.12670    0.04529
 10 Pd    0.01096    0.02536    0.04170
 11 Au   -0.04835    0.04171   -0.08079
 12 Pd    0.10163    0.05318   -0.01598
 13 Pd    0.05411    0.10707   -0.12072
 14 Pd   -0.03886    0.02768    0.13363
 15 Pd   -0.03358    0.02220   -0.02850
 16 Pd    0.04082   -0.02752   -0.02985
 17 Au   -0.05126    0.03709    0.09069
 18 Pd   -0.07901    0.01437    0.06256
 19 Pd   -0.03425    0.12146   -0.01267
 20 Au   -0.00374   -0.00661   -0.26445
 21 Pd    0.01341   -0.04375    0.02975
 22 Au    0.01261   -0.01573   -0.10121
 23 Au    0.17011    0.07224   -0.10478
 24 Pd    0.01399    0.10655   -0.03329
 25 Pd   -0.01616   -0.00334    0.10785
 26 Au   -0.01970    0.04311   -0.05456
 27 Pd    0.01231   -0.03752   -0.00296
 28 Pd   -0.04789   -0.00995    0.00586
 29 Au    0.02335   -0.01586    0.16578
 30 Pd    0.03406   -0.06937   -0.00835
 31 Au    0.03020    0.01089   -0.09581
 32 Pd    0.03540    0.03456    0.00403
 33 Pd   -0.09437   -0.02851   -0.08106
 34 Pd   -0.08492   -0.12862   -0.06593
 35 Pd    0.05826   -0.01562   -0.03689
 36 Pd    0.03519   -0.00866    0.11992
 37 Pd   -0.03614    0.05140    0.06733
 38 Au    0.04235   -0.03999   -0.06269
 39 Pd    0.07775    0.01779    0.06469
 40 Pd    0.02931    0.09711    0.06507

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990402   -0.002555   10.018291    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.963163    1.993601   10.005393    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.012097    2.000655   11.999087    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.970301   -0.010175   12.013160    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008019   -0.019939   14.007143    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.975459    1.989124   14.025296    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996562    1.976258   16.036890    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979894   -0.002442   16.029405    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986598   -0.000847   17.990858    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981288    1.974928   18.042504    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988384    4.011597   10.020568    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.974180    6.036235    9.956489    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979926    6.022842   12.015569    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.966381    4.018755   12.005776    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.999669    4.028084   14.001350    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991927    6.032261   13.990835    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987839    6.046370   16.015445    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.987330    4.013201   16.024014    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.965295    4.012656   18.053053    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980821    6.047862   18.032869    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992636    4.008355   19.938797    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000449   -0.018595   10.003792    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.019749    1.990307    9.927745    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.973924    1.987378   12.004819    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.999334   -0.034130   11.995415    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.980731   -0.031947   14.039730    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.000204    1.991256   14.005306    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.990036    1.987492   16.023725    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.996090   -0.014255   16.023429    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.003568   -0.001640   18.072402    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.995914    1.993086   18.016646    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.004920    4.032748    9.929748    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.994902    6.029915   10.019049    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.008015    6.031160   12.021966    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.007325    4.042241   12.001402    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.989465    4.039434   13.996510    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985140    6.029698   14.010086    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000778    6.036064   16.014017    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.987769    4.025872   16.055605    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.022286    4.013669   18.054185    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.994221    6.031217   18.022102    ( 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 10:34:11  -118.779467  -2.41
iter:   2 10:34:48  -124.025054  -2.16  -2.26
iter:   3 10:35:31  -118.398176  -2.55  -1.89
iter:   4 10:36:17  -118.035935  -3.31  -2.47
iter:   5 10:37:05  -118.023436  -3.99  -2.97
iter:   6 10:37:51  -118.018055c -4.27  -2.98
iter:   7 10:38:37  -118.009781c -4.64  -3.15
iter:   8 10:39:24  -118.007278c -4.81  -3.26
iter:   9 10:40:11  -118.007448c -5.28  -3.46
iter:  10 10:40:59  -118.007590c -5.65  -3.56
iter:  11 10:41:47  -118.007058c -5.57  -3.53
iter:  12 10:42:35  -118.007046c -5.73  -3.79
iter:  13 10:43:24  -118.007221c -6.27  -3.93
iter:  14 10:44:12  -118.006885c -6.13  -3.90
iter:  15 10:45:00  -118.006745c -6.27  -4.13c
iter:  16 10:45:49  -118.006759c -6.76  -4.28c
iter:  17 10:46:36  -118.006672c -6.94  -4.32c
iter:  18 10:47:20  -118.006681c -6.98  -4.31c
iter:  19 10:48:05  -118.006672c -7.49c -4.57c

Converged after 19 iterations.

Dipole moment: (-2.654860, 6.160678, 0.054921) |e|*Ang

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

Kinetic:       -202.376314
Potential:      +29.256264
External:        +0.000000
XC:             +59.081102
Entropy (-ST):   -2.254158
Local:           -2.840646
--------------------------
Free energy:   -119.133752
Extrapolated:  -118.006672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39409    1.47044
  0   304     -0.35620    1.31056
  0   305     -0.33618    1.21754
  0   306     -0.30319    1.05606

  1   303     -0.32626    1.16982
  1   304     -0.30430    1.06161
  1   305     -0.28498    0.96512
  1   306     -0.25530    0.81873


Fermi level: -0.29196

No gap

Forces in eV/Ang:
  0 Pd   -0.00274   -0.01124   -0.01781
  1 Pd   -0.00331   -0.00952    0.02642
  2 Pd   -0.02293    0.01789    0.02923
  3 Pd    0.06687    0.03139   -0.00763
  4 Pd   -0.03227    0.02421    0.02325
  5 Pd    0.02865    0.02535   -0.01530
  6 Pd   -0.02164    0.02677   -0.00773
  7 Pd    0.03905   -0.00827    0.04747
  8 Pd   -0.02391   -0.01491    0.02073
  9 Pd   -0.00574   -0.08937   -0.00917
 10 Pd   -0.00669    0.02084    0.02555
 11 Au   -0.00470    0.00105   -0.08852
 12 Pd   -0.01298   -0.03722    0.00390
 13 Pd    0.06096   -0.00652   -0.04671
 14 Pd   -0.00520   -0.00821    0.02146
 15 Pd    0.01750   -0.05050    0.03771
 16 Pd    0.01607   -0.03418    0.01209
 17 Au    0.03629    0.01225    0.09430
 18 Pd   -0.08772    0.01807   -0.00144
 19 Pd   -0.02155    0.07436   -0.01601
 20 Au   -0.00086    0.00262   -0.10451
 21 Pd   -0.00051   -0.00885    0.02925
 22 Au   -0.00404   -0.00304   -0.07060
 23 Au   -0.00070    0.01347   -0.05576
 24 Pd   -0.03462    0.05149    0.02406
 25 Pd    0.00555    0.04704   -0.03361
 26 Au   -0.00961   -0.00278    0.00416
 27 Pd    0.00522    0.02065    0.03685
 28 Pd   -0.03164    0.02598   -0.01101
 29 Au    0.02938    0.00526    0.12084
 30 Pd    0.00868   -0.04538   -0.00574
 31 Au    0.01013    0.00167   -0.05280
 32 Pd    0.02539    0.00892    0.01350
 33 Pd   -0.01523   -0.01865   -0.04892
 34 Pd   -0.03695   -0.04096   -0.04508
 35 Pd   -0.01178   -0.02235    0.01580
 36 Pd   -0.00489   -0.00970    0.00190
 37 Pd   -0.01990   -0.03817    0.08157
 38 Au   -0.02597   -0.01641   -0.01100
 39 Pd    0.08892    0.00846   -0.03916
 40 Pd    0.02228    0.04433    0.03571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990816   -0.005310   10.018938    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.957541    1.990525   10.009277    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.009322    2.001219   12.002323    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.974791   -0.010945   12.012280    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006752   -0.019947   14.009113    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976080    1.989892   14.028349    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.994278    1.977944   16.038605    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.985244   -0.004741   16.039665    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982809   -0.003432   17.989854    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.978200    1.955474   18.044821    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987813    4.015324   10.027556    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.969985    6.039769    9.937172    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.980352    6.020015   12.016696    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.973549    4.021957   11.995677    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.998985    4.029622   14.007375    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993136    6.027657   13.993040    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991265    6.044004   16.016109    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.990106    4.016270   16.040619    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.948334    4.015778   18.058087    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.975435    6.065189   18.031450    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992294    4.008245   19.906891    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000931   -0.023129   10.009142    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.023508    1.987796    9.907224    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.976338    1.989520   11.993855    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.996741   -0.027398   11.996655    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.979051   -0.028950   14.041445    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.000131    1.990678   14.003621    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.990169    1.987289   16.029510    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.991676   -0.012487   16.022841    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.008812   -0.001572   18.099531    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.999550    1.983388   18.015051    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.007860    4.035634    9.912062    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.000780    6.033645   10.023063    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.003981    6.029291   12.014493    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.002243    4.035995   11.992735    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.988591    4.038907   13.996037    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985790    6.029514   14.013920    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.997105    6.034458   16.027089    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.986006    4.023978   16.056349    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.039403    4.015675   18.054196    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.999410    6.041884   18.029052    ( 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 10:49:13  -118.599036  -2.58
iter:   2 10:49:57  -123.887539  -2.23  -2.33
iter:   3 10:50:43  -118.373735  -2.60  -1.89
iter:   4 10:51:29  -118.054340  -3.35  -2.50
iter:   5 10:52:12  -118.038374  -4.02  -3.02
iter:   6 10:52:56  -118.033321c -4.59  -3.07
iter:   7 10:53:42  -118.029032c -4.87  -3.30
iter:   8 10:54:25  -118.027922c -5.01  -3.40
iter:   9 10:55:10  -118.027914c -5.53  -3.60
iter:  10 10:55:54  -118.028054c -5.64  -3.73
iter:  11 10:56:40  -118.028044c -5.84  -3.72
iter:  12 10:57:24  -118.027895c -6.15  -3.86
iter:  13 10:58:08  -118.027797c -6.32  -4.02c
iter:  14 10:58:53  -118.027772c -6.68  -4.20c
iter:  15 10:59:37  -118.027604c -6.58  -4.24c
iter:  16 11:00:19  -118.027580c -6.91  -4.28c
iter:  17 11:01:03  -118.027525c -7.02  -4.48c
iter:  18 11:01:49  -118.027543c -7.58c -4.48c

Converged after 18 iterations.

Dipole moment: (-2.414614, 6.216219, 0.053500) |e|*Ang

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

Kinetic:       -204.128376
Potential:      +30.671046
External:        +0.000000
XC:             +59.388093
Entropy (-ST):   -2.251570
Local:           -2.832521
--------------------------
Free energy:   -119.153328
Extrapolated:  -118.027543

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39783    1.46619
  0   304     -0.35919    1.30228
  0   305     -0.34169    1.22083
  0   306     -0.30936    1.06278

  1   303     -0.33209    1.17470
  1   304     -0.30828    1.05740
  1   305     -0.28933    0.96270
  1   306     -0.25739    0.80552


Fermi level: -0.29679

No gap

Forces in eV/Ang:
  0 Pd   -0.00757    0.00372   -0.00779
  1 Pd    0.00311    0.00114   -0.00252
  2 Pd   -0.00281    0.01932    0.00718
  3 Pd    0.01905    0.00846    0.00751
  4 Pd    0.00538    0.01189    0.01929
  5 Pd    0.02904    0.03973   -0.01474
  6 Pd    0.01267    0.01553   -0.01500
  7 Pd    0.02033    0.01813   -0.02820
  8 Pd   -0.03355   -0.00261    0.03026
  9 Pd   -0.00173   -0.02244   -0.01430
 10 Pd   -0.00304    0.00068   -0.00844
 11 Au    0.00726   -0.01175   -0.04441
 12 Pd   -0.00101   -0.01054    0.01559
 13 Pd    0.02420   -0.01253   -0.00662
 14 Pd    0.02110   -0.02395   -0.02056
 15 Pd    0.02355   -0.02017    0.03188
 16 Pd   -0.02262   -0.01099    0.00879
 17 Au    0.01565   -0.03922    0.06071
 18 Pd   -0.04676    0.00445   -0.02209
 19 Pd   -0.00660    0.01688    0.02430
 20 Au    0.00775    0.00509   -0.02612
 21 Pd    0.00285    0.00112   -0.01697
 22 Au   -0.00460   -0.00228   -0.02883
 23 Au   -0.00719    0.02766   -0.01527
 24 Pd   -0.01291    0.00660    0.01326
 25 Pd    0.00269    0.00606   -0.03651
 26 Au   -0.03251    0.01897    0.01765
 27 Pd   -0.00397   -0.00014    0.03589
 28 Pd   -0.03048   -0.00600   -0.00536
 29 Au    0.03448    0.00613    0.06537
 30 Pd   -0.00235   -0.02169    0.01797
 31 Au    0.00123    0.00008   -0.03469
 32 Pd    0.00517    0.00447   -0.00057
 33 Pd    0.01065   -0.02095   -0.01103
 34 Pd   -0.02524   -0.01177   -0.00106
 35 Pd   -0.01344   -0.01715    0.02197
 36 Pd   -0.04141   -0.01216   -0.02995
 37 Pd    0.02550    0.00753    0.03196
 38 Au   -0.02053    0.01535   -0.01810
 39 Pd    0.04744   -0.00347   -0.01316
 40 Pd    0.00940    0.01393    0.01301

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990190   -0.006174   10.019272    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.954169    1.989079   10.010047    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.007762    2.003335   12.004052    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.976861   -0.012514   12.013071    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008517   -0.019577   14.011985    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979181    1.994938   14.029584    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.995713    1.980315   16.037941    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.990160   -0.003281   16.040211    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.976416   -0.004859   17.992653    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.976034    1.943112   18.044881    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987381    4.016978   10.029802    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.968309    6.040478    9.921852    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.981750    6.018740   12.019470    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979217    4.023123   11.989674    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001714    4.027574   14.007978    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.996397    6.024231   13.997262    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989552    6.042287   16.017085    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992172    4.011992   16.056449    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.934138    4.017672   18.058452    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.971807    6.076037   18.034875    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993257    4.008773   19.885854    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.001778   -0.025717   10.008809    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.025490    1.985894    9.892494    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.977938    1.994875   11.986532    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994883   -0.023863   11.998080    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.978014   -0.028384   14.039349    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.995526    1.993572   14.004648    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.989488    1.985914   16.036824    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.985471   -0.013561   16.022220    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.016098   -0.000960   18.122001    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.001326    1.975645   18.016954    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.009634    4.037479    9.897450    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.004331    6.036496   10.024923    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.003117    6.025650   12.009865    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.996410    4.031349   11.988759    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.986951    4.036952   13.998047    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.980442    6.027974   14.012554    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999305    6.036712   16.036795    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.983306    4.025597   16.054218    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.053736    4.016148   18.054505    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.003266    6.049309   18.034168    ( 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 11:03:04  -118.401578  -2.83
iter:   2 11:03:51  -123.675798  -2.32  -2.41
iter:   3 11:04:29  -118.258584  -2.75  -1.89
iter:   4 11:05:06  -118.048003  -3.51  -2.61
iter:   5 11:05:43  -118.043018c -4.23  -3.21
iter:   6 11:06:20  -118.039751c -4.76  -3.20
iter:   7 11:06:56  -118.037250c -5.08  -3.44
iter:   8 11:07:32  -118.036576c -5.37  -3.53
iter:   9 11:08:09  -118.036575c -5.79  -3.73
iter:  10 11:08:47  -118.036981c -5.91  -3.87
iter:  11 11:09:24  -118.036670c -6.08  -3.84
iter:  12 11:10:00  -118.036590c -6.47  -4.06c
iter:  13 11:10:36  -118.036512c -6.61  -4.18c
iter:  14 11:11:14  -118.036355c -6.61  -4.28c
iter:  15 11:11:51  -118.036428c -7.14  -4.41c
iter:  16 11:12:26  -118.036341c -7.12  -4.41c
iter:  17 11:13:02  -118.036340c -7.59c -4.60c

Converged after 17 iterations.

Dipole moment: (-2.329963, 6.260290, 0.051951) |e|*Ang

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

Kinetic:       -205.893082
Potential:      +32.119148
External:        +0.000000
XC:             +59.697820
Entropy (-ST):   -2.248590
Local:           -2.835930
--------------------------
Free energy:   -119.160636
Extrapolated:  -118.036340

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.40042    1.46240
  0   304     -0.36183    1.29804
  0   305     -0.34643    1.22640
  0   306     -0.31402    1.06824

  1   303     -0.33688    1.18063
  1   304     -0.31130    1.05466
  1   305     -0.29133    0.95492
  1   306     -0.25896    0.79596


Fermi level: -0.30035

No gap

Forces in eV/Ang:
  0 Pd   -0.00146    0.00507    0.00461
  1 Pd    0.00886    0.00247   -0.00884
  2 Pd    0.00001    0.00549    0.00206
  3 Pd    0.01044    0.00808    0.00210
  4 Pd   -0.00725    0.01364    0.00884
  5 Pd    0.02804    0.01816   -0.02134
  6 Pd   -0.01326   -0.01217   -0.01145
  7 Pd    0.00292    0.00356   -0.01286
  8 Pd   -0.01284    0.00968    0.00744
  9 Pd    0.00207   -0.00706    0.00014
 10 Pd   -0.00416   -0.00334   -0.01290
 11 Au    0.00845   -0.01080    0.00101
 12 Pd   -0.00041   -0.00780    0.01232
 13 Pd    0.00080    0.00082    0.00256
 14 Pd    0.01625   -0.00489   -0.01684
 15 Pd    0.01604   -0.02158    0.03135
 16 Pd   -0.00956    0.00268   -0.00732
 17 Au    0.00987    0.00321    0.01891
 18 Pd   -0.01263   -0.00613   -0.01690
 19 Pd    0.00773    0.00894    0.00468
 20 Au    0.00700   -0.00283    0.01200
 21 Pd   -0.00178    0.00876   -0.01807
 22 Au   -0.00555    0.00123    0.00592
 23 Au   -0.01627   -0.00125   -0.00644
 24 Pd    0.00048   -0.00082    0.01006
 25 Pd   -0.00048    0.00719   -0.03264
 26 Au   -0.01167   -0.00366    0.02119
 27 Pd    0.00699   -0.01804    0.02454
 28 Pd   -0.00177    0.00582   -0.01186
 29 Au    0.00496    0.00121    0.02076
 30 Pd   -0.00093    0.00662    0.00874
 31 Au   -0.00127    0.00006   -0.01815
 32 Pd   -0.00190   -0.00503   -0.00070
 33 Pd    0.00256   -0.01246   -0.00573
 34 Pd    0.00428    0.01239    0.00343
 35 Pd   -0.02584    0.00093    0.03066
 36 Pd   -0.01451   -0.00847   -0.03049
 37 Pd    0.00026    0.01205    0.01087
 38 Au   -0.00266    0.00669   -0.01351
 39 Pd    0.02024   -0.00460    0.00649
 40 Pd   -0.00431   -0.00960    0.00794

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.176    16.176   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     65.411    65.411   1.4% ||
Hamiltonian:                                12.149     0.072   0.0% |
 Atomic:                                     2.679     2.040   0.0% |
  XC Correction:                             0.640     0.640   0.0% |
 Calculate atomic Hamiltonians:              5.782     5.782   0.1% |
 Communicate:                                0.006     0.006   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 3.562     3.562   0.1% |
LCAO initialization:                        58.968     0.431   0.0% |
 LCAO eigensolver:                           5.483     0.001   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.235     0.235   0.0% |
  Potential matrix:                          5.169     5.169   0.1% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              51.441    51.441   1.1% |
 Set positions (LCAO WFS):                   1.613     0.332   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.901     0.901   0.0% |
  ST tci:                                    0.255     0.255   0.0% |
  mktci:                                     0.124     0.124   0.0% |
PWDescriptor:                                0.663     0.663   0.0% |
Redistribute:                                0.051     0.051   0.0% |
SCF-cycle:                                4415.212   241.728   5.3% |-|
 Davidson:                                3628.935   701.731  15.3% |-----|
  Apply H:                                 329.130   321.013   7.0% |--|
   HMM T:                                    8.117     8.117   0.2% |
  Subspace diag:                           626.470     0.027   0.0% |
   calc_h_matrix:                          455.706   113.745   2.5% ||
    Apply H:                               341.961   333.612   7.3% |--|
     HMM T:                                  8.349     8.349   0.2% |
   diagonalize:                             12.712    12.712   0.3% |
   rotate_psi:                             158.024   158.024   3.4% ||
  calc. matrices:                         1340.734   671.059  14.6% |-----|
   Apply H:                                669.675   652.988  14.2% |-----|
    HMM T:                                  16.687    16.687   0.4% |
  diagonalize:                             322.684   322.684   7.0% |--|
  rotate_psi:                              308.185   308.185   6.7% |--|
 Density:                                  342.526     0.005   0.0% |
  Atomic density matrices:                   2.227     2.227   0.0% |
  Mix:                                     132.326   132.326   2.9% ||
  Multipole moments:                         0.075     0.075   0.0% |
  Pseudo density:                          207.893   207.888   4.5% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              187.427     1.087   0.0% |
  Atomic:                                   29.471    16.341   0.4% |
   XC Correction:                           13.129    13.129   0.3% |
  Calculate atomic Hamiltonians:            98.255    98.255   2.1% ||
  Communicate:                               0.024     0.024   0.0% |
  Poisson:                                   0.691     0.691   0.0% |
  XC 3D grid:                               57.899    57.899   1.3% ||
 Orthonormalize:                            14.597     0.002   0.0% |
  calc_s_matrix:                             2.391     2.391   0.1% |
  inverse-cholesky:                          0.457     0.457   0.0% |
  projections:                               8.272     8.272   0.2% |
  rotate_psi_s:                              3.475     3.475   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      32.392    32.392   0.7% |
-------------------------------------------------------------------
Total:                                              4601.024 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 11:13:14 2023
