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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 10:36:10 2023
Arch:   x86_64
Pid:    98140
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: 184.57 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      PdAu      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      Au   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Au      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

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 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 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 10:38:09  -153.618130
iter:   2 10:38:49  -143.602062  -1.24  -1.20
iter:   3 10:39:27  -147.326957  -1.50  -1.27
iter:   4 10:40:03  -149.774561  -1.21  -1.26
iter:   5 10:40:42  -137.400395  -0.63  -1.27
iter:   6 10:41:21  -127.820194  -1.53  -1.61
iter:   7 10:42:00  -120.509569  -1.71  -1.74
iter:   8 10:42:37  -118.954508  -2.13  -1.81
iter:   9 10:43:16  -118.371821  -2.06  -1.93
iter:  10 10:43:55  -119.090409  -2.70  -2.11
iter:  11 10:44:35  -118.331654  -3.05  -2.08
iter:  12 10:45:14  -118.154022  -3.54  -2.19
iter:  13 10:45:49  -117.951631  -2.96  -2.26
iter:  14 10:46:24  -117.869936c -2.99  -2.51
iter:  15 10:47:02  -117.859203c -3.95  -2.82
iter:  16 10:47:42  -117.881965c -4.01  -2.87
iter:  17 10:48:22  -117.882347c -4.23  -2.81
iter:  18 10:49:03  -117.845358c -4.20  -2.76
iter:  19 10:49:44  -117.842876c -4.52  -3.05
iter:  20 10:50:24  -117.842727c -5.02  -3.23
iter:  21 10:51:05  -117.842458c -5.23  -3.29
iter:  22 10:51:47  -117.842072c -5.52  -3.37
iter:  23 10:52:27  -117.842271c -5.58  -3.50
iter:  24 10:53:07  -117.842393c -5.52  -3.64
iter:  25 10:53:49  -117.841338c -5.99  -3.61
iter:  26 10:54:31  -117.841262c -6.47  -4.09c
iter:  27 10:55:12  -117.841238c -6.83  -4.21c
iter:  28 10:55:52  -117.841292c -6.85  -4.28c
iter:  29 10:56:33  -117.841303c -7.09  -4.38c
iter:  30 10:57:13  -117.841333c -7.57c -4.47c

Converged after 30 iterations.

Dipole moment: (-3.480127, 0.140048, 0.084960) |e|*Ang

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

Kinetic:       -192.093054
Potential:      +20.363548
External:        +0.000000
XC:             +57.820494
Entropy (-ST):   -2.227671
Local:           -2.818485
--------------------------
Free energy:   -118.955168
Extrapolated:  -117.841333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37603    1.41889
  0   304     -0.37193    1.40184
  0   305     -0.35274    1.31842
  0   306     -0.31351    1.13295

  1   303     -0.33055    1.21549
  1   304     -0.30180    1.07504
  1   305     -0.28524    0.99240
  1   306     -0.22933    0.72048


Fermi level: -0.28676

No gap

Forces in eV/Ang:
  0 Pd    0.00291    0.12681    0.10277
  1 Pd   -0.09739   -0.09048    0.11814
  2 Pd   -0.00852   -0.27867   -0.02805
  3 Pd   -0.04775    0.12000    0.11130
  4 Pd    0.13650    0.26447    0.12714
  5 Pd    0.13180   -0.11815    0.02256
  6 Pd    0.07725   -0.26868    0.16104
  7 Pd   -0.16526   -0.00754    0.03278
  8 Pd   -0.01300    0.00249   -0.22562
  9 Pd   -0.08747   -0.04688   -0.03195
 10 Au   -0.01161   -0.18304   -0.49515
 11 Pd    0.03145    0.07524   -0.02087
 12 Au    0.16028    0.38536   -0.27909
 13 Pd    0.23125   -0.11796    0.04952
 14 Au    0.36253   -0.35658    0.03273
 15 Pd    0.27894    0.11816    0.16328
 16 Pd    0.21065    0.28556    0.32436
 17 Pd    0.10598    0.00923    0.10121
 18 Pd   -0.01618   -0.00593    0.12920
 19 Pd   -0.08210    0.04088   -0.00438
 20 Au    0.00342    0.00856   -0.57529
 21 Au    0.00462   -0.00439   -0.30453
 22 Pd    0.09433   -0.08617    0.09001
 23 Pd    0.01213   -0.01029    0.24382
 24 Pd    0.05153    0.24211   -0.06377
 25 Pd   -0.13913    0.13307   -0.01215
 26 Pd   -0.13928   -0.27280   -0.11825
 27 Pd   -0.08124   -0.00326   -0.12192
 28 Pd    0.17102    0.11595    0.05888
 29 Au    0.02599   -0.00483    0.29045
 30 Pd    0.07562   -0.05310   -0.07166
 31 Au    0.01075    0.01013   -0.31424
 32 Pd   -0.03517    0.08273   -0.05522
 33 Pd   -0.11609    0.00550    0.10533
 34 Pd   -0.24350   -0.24292   -0.07897
 35 Pd   -0.26165   -0.12443   -0.09845
 36 Au   -0.36429    0.35421    0.00959
 37 Pd   -0.20643    0.00728    0.03305
 38 Au   -0.15370   -0.16677    0.56996
 39 Pd    0.02566   -0.00300    0.11065
 40 Pd    0.07620    0.05676   -0.05021

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

Positions:
   0 Pd     2.988500    0.012681   10.010277    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.983918    1.996399   10.011814    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987357    1.977581   12.002643    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.988881    0.012000   12.016577    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001859    0.026447   14.023609    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006836    1.993632   14.013151    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.995934    1.978580   16.032447    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977131   -0.000754   16.019620    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986909    0.000249   17.999227    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.984910    2.000759   18.018595    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987048    3.992591    9.950485    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.996801    6.023867    9.997913    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.004237    6.054878   11.977538    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.016781    3.999099   12.010400    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.024463    3.975237   14.014168    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.021550    6.028158   14.027222    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.009274    6.044898   16.048779    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004254    4.011818   16.026464    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986591    4.010302   18.034709    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985447    6.020430   18.021351    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993999    4.011750   19.969708    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999566   -0.000439    9.969547    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.992194    1.996830   10.009001    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000317    2.004418   12.029829    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.987915    0.024211   11.999070    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985191    0.013307   14.009680    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968834    1.978168   13.999069    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.990980    2.005121   16.004150    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.999863    0.011595   16.022230    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.001702   -0.000483   18.050835    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.990324    2.000138   18.014624    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.000179    4.011908    9.968576    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.979245    6.024615    9.994478    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987495    6.016892   12.015981    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.958412    3.986602   11.997551    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.972939    3.998451   14.001050    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.946333    6.051764   14.011854    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.978461    6.017070   16.019648    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.967392    3.994218   16.073338    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.001670    4.010595   18.032854    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.990382    6.022018   18.016769    ( 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 10:58:15  -126.001393  -1.51
iter:   2 10:58:55  -169.821234  -1.12  -1.78
iter:   3 10:59:36  -123.220277  -1.73  -1.37
iter:   4 11:00:16  -118.611251  -2.19  -1.93
iter:   5 11:00:57  -118.225014  -2.87  -2.38
iter:   6 11:01:38  -118.067704  -2.82  -2.54
iter:   7 11:02:19  -118.055125c -3.74  -2.73
iter:   8 11:02:58  -118.067858c -3.80  -2.73
iter:   9 11:03:39  -118.018174c -3.96  -2.72
iter:  10 11:04:21  -118.015385c -4.54  -3.00
iter:  11 11:05:02  -118.013268c -4.88  -3.08
iter:  12 11:05:42  -118.010533c -4.50  -3.14
iter:  13 11:06:22  -118.011281c -4.92  -3.34
iter:  14 11:07:02  -118.010351c -5.24  -3.42
iter:  15 11:07:44  -118.012289c -5.39  -3.64
iter:  16 11:08:28  -118.010196c -5.28  -3.41
iter:  17 11:09:13  -118.009590c -5.77  -3.74
iter:  18 11:09:57  -118.009559c -6.21  -4.01c
iter:  19 11:10:41  -118.009547c -6.51  -4.04c
iter:  20 11:11:26  -118.009503c -6.49  -4.15c
iter:  21 11:12:12  -118.009497c -6.58  -4.29c
iter:  22 11:12:57  -118.009477c -7.03  -4.44c
iter:  23 11:13:42  -118.009513c -7.33  -4.37c
iter:  24 11:14:26  -118.009497c -7.34  -4.50c
iter:  25 11:15:08  -118.009517c -7.21  -4.62c
iter:  26 11:15:53  -118.009522c -7.54c -4.82c

Converged after 26 iterations.

Dipole moment: (-4.681175, -4.408385, 0.093766) |e|*Ang

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

Kinetic:       -198.026809
Potential:      +25.555161
External:        +0.000000
XC:             +58.424406
Entropy (-ST):   -2.240475
Local:           -2.842042
--------------------------
Free energy:   -119.129760
Extrapolated:  -118.009522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37459    1.40515
  0   304     -0.36633    1.37004
  0   305     -0.35028    1.29883
  0   306     -0.30968    1.10483

  1   303     -0.32746    1.19173
  1   304     -0.29957    1.05462
  1   305     -0.28836    0.99863
  1   306     -0.23361    0.73161


Fermi level: -0.28863

No gap

Forces in eV/Ang:
  0 Pd    0.01637    0.11220   -0.08309
  1 Pd    0.00491   -0.04750    0.07624
  2 Pd    0.02112    0.04587   -0.01641
  3 Pd    0.11366    0.05402    0.00716
  4 Pd    0.03223   -0.01603    0.04192
  5 Pd    0.04882   -0.07662    0.06377
  6 Pd    0.01406    0.04254    0.04299
  7 Pd    0.08868    0.03046    0.09717
  8 Pd   -0.00702    0.02380    0.02539
  9 Pd   -0.00660   -0.10518   -0.04899
 10 Au    0.00265   -0.04414   -0.14212
 11 Pd    0.04828    0.01344   -0.02577
 12 Au   -0.04222   -0.16726    0.09855
 13 Pd   -0.03940   -0.00200   -0.12397
 14 Au   -0.15586    0.12686    0.04029
 15 Pd   -0.03870    0.02766    0.03151
 16 Pd   -0.04560   -0.08534   -0.08263
 17 Pd    0.00081   -0.01972    0.10897
 18 Pd   -0.06060   -0.01675    0.02553
 19 Pd   -0.00111    0.10969    0.01346
 20 Au    0.01099    0.00180   -0.26778
 21 Au   -0.01882    0.02555   -0.12526
 22 Pd   -0.00154   -0.04473    0.00563
 23 Pd   -0.03096   -0.05742   -0.08018
 24 Pd   -0.07637    0.01663   -0.06344
 25 Pd   -0.07985    0.06132    0.05616
 26 Pd   -0.00642    0.03795    0.08448
 27 Pd   -0.04744   -0.08324    0.03093
 28 Pd   -0.06674    0.02417    0.04353
 29 Au    0.01207    0.01600    0.12358
 30 Pd    0.00879   -0.12439    0.06210
 31 Au   -0.01291   -0.02347   -0.19748
 32 Pd   -0.02470    0.01853    0.03050
 33 Pd   -0.04153    0.04637   -0.08517
 34 Pd    0.08772    0.04633    0.03705
 35 Pd    0.05519   -0.01170    0.08863
 36 Au    0.14363   -0.14387    0.05811
 37 Pd   -0.01628    0.04859    0.09356
 38 Au    0.08482    0.05959   -0.13623
 39 Pd    0.02591   -0.01406    0.08940
 40 Pd    0.00865    0.09395   -0.01181

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990130    0.025561   10.003876    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.982840    1.990360   10.021076    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989264    1.977574   12.000607    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.999117    0.019141   12.019046    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.007155    0.029115   14.029693    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.013663    1.984334   14.019682    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998527    1.978410   16.039175    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.983075    0.002072   16.029544    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986023    0.002592   17.998085    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982876    1.989834   18.013345    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987119    3.985401    9.928835    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001974    6.026367    9.995087    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.002709    6.044842   11.982622    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.016658    3.997024   11.999194    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.015165    3.981824   14.018588    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.022255    6.032719   14.032876    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.008222    6.041196   16.045957    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006023    4.010057   16.038622    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.980470    4.008587   18.039241    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984030    6.031697   18.022584    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.995117    4.012061   19.934621    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.997819    0.001963    9.952569    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.993550    1.991128   10.010982    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.997514    1.998698   12.025960    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981348    0.029682   11.991915    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.975246    0.021364   14.014920    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.965991    1.977489   14.005357    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.985093    1.997015   16.005198    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.996134    0.015783   16.027382    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.003284    0.000989   18.067426    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.992380    1.987255   18.019490    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999101    4.009798    9.944456    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.976294    6.027727    9.996548    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.981624    6.021466   12.009420    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.963016    3.987210   11.999876    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.974105    3.995334   14.008055    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.954419    6.043493   14.017630    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.973593    6.021888   16.029228    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.973147    3.997324   16.069248    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.004586    4.009187   18.043270    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.992435    6.032014   18.014825    ( 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 11:17:02  -120.640510  -2.38
iter:   2 11:17:47  -146.273409  -1.49  -2.00
iter:   3 11:18:34  -120.632279  -2.09  -1.52
iter:   4 11:19:20  -118.222594  -2.58  -2.11
iter:   5 11:20:06  -118.079058  -3.35  -2.67
iter:   6 11:20:52  -118.077316c -3.90  -2.94
iter:   7 11:21:38  -118.055292c -4.51  -2.96
iter:   8 11:22:24  -118.050928c -4.59  -3.18
iter:   9 11:23:10  -118.049307c -4.80  -3.28
iter:  10 11:23:55  -118.048439c -5.22  -3.43
iter:  11 11:24:41  -118.048054c -5.65  -3.55
iter:  12 11:25:27  -118.048292c -5.55  -3.66
iter:  13 11:26:12  -118.048681c -5.71  -3.78
iter:  14 11:26:57  -118.047925c -6.24  -3.60
iter:  15 11:27:43  -118.047812c -6.11  -3.90
iter:  16 11:28:29  -118.047761c -6.41  -4.06c
iter:  17 11:29:15  -118.047692c -6.64  -4.22c
iter:  18 11:30:01  -118.047649c -6.62  -4.28c
iter:  19 11:30:47  -118.047590c -6.91  -4.51c
iter:  20 11:31:33  -118.047610c -7.34  -4.43c
iter:  21 11:32:19  -118.047597c -7.66c -4.61c

Converged after 21 iterations.

Dipole moment: (-4.789608, -6.679750, 0.096402) |e|*Ang

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

Kinetic:       -200.071126
Potential:      +27.210464
External:        +0.000000
XC:             +58.766535
Entropy (-ST):   -2.239878
Local:           -2.833532
--------------------------
Free energy:   -119.167537
Extrapolated:  -118.047597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37739    1.40329
  0   304     -0.36693    1.35861
  0   305     -0.35266    1.29490
  0   306     -0.31340    1.10722

  1   303     -0.32772    1.17735
  1   304     -0.30149    1.04806
  1   305     -0.29047    0.99298
  1   306     -0.23789    0.73648


Fermi level: -0.29187

No gap

Forces in eV/Ang:
  0 Pd    0.02550    0.00793   -0.01282
  1 Pd    0.01941   -0.01946    0.01271
  2 Pd    0.00743    0.06299    0.04860
  3 Pd    0.00231   -0.04239   -0.02214
  4 Pd   -0.01634   -0.02837   -0.00588
  5 Pd   -0.05753    0.07225    0.02902
  6 Pd   -0.00424    0.05809   -0.00842
  7 Pd    0.03340   -0.01551    0.07164
  8 Pd   -0.00417   -0.00507    0.04120
  9 Pd    0.00398   -0.08707   -0.01896
 10 Au   -0.00682    0.00070   -0.07322
 11 Pd   -0.01255    0.01689   -0.00173
 12 Au    0.00674   -0.03482   -0.01369
 13 Pd   -0.02754    0.00589   -0.03951
 14 Au    0.02378   -0.00288    0.01058
 15 Pd   -0.02849   -0.02454    0.00376
 16 Pd   -0.00745   -0.03073   -0.02993
 17 Pd   -0.01437   -0.00716    0.05283
 18 Pd   -0.09378   -0.00539   -0.01783
 19 Pd   -0.01922    0.10584   -0.00675
 20 Au   -0.00386   -0.00621   -0.10045
 21 Au   -0.01389    0.01633   -0.10676
 22 Pd   -0.02354    0.00633   -0.00885
 23 Pd    0.01512    0.03771   -0.07693
 24 Pd   -0.02633   -0.05578    0.02455
 25 Pd    0.05920   -0.06654    0.03102
 26 Pd    0.01511    0.01463    0.03887
 27 Pd    0.02766   -0.00157    0.09320
 28 Pd   -0.05694   -0.01534   -0.01430
 29 Au    0.01286    0.01188    0.11591
 30 Pd   -0.00940   -0.03916    0.03266
 31 Au    0.02027   -0.03127   -0.09791
 32 Pd    0.00360   -0.00053    0.03938
 33 Pd    0.01516   -0.00123   -0.02252
 34 Pd    0.00441    0.01811   -0.03620
 35 Pd    0.01047    0.02237    0.03133
 36 Au   -0.00962    0.02095   -0.00042
 37 Pd    0.03345    0.02214    0.05258
 38 Au   -0.01851   -0.01015   -0.00391
 39 Pd    0.11512   -0.02325   -0.01879
 40 Pd    0.00642    0.04963   -0.00772

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.994347    0.033262    9.999799    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.984415    1.984439   10.027718    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991094    1.984499   12.006094    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003844    0.017363   12.017819    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008154    0.028015   14.032415    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.009758    1.989178   14.026731    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999585    1.984655   16.042041    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.989371    0.001224   16.043978    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.984977    0.002994   18.001844    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981980    1.972772   18.008190    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.986162    3.981151    9.906161    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002824    6.030232    9.993438    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.003841    6.037743   11.981495    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.014201    3.996194   11.988996    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.016207    3.982404   14.022234    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.020323    6.032165   14.036913    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.007941    6.036980   16.042475    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005496    4.008333   16.051925    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.964876    4.007038   18.039645    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980308    6.051421   18.022209    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.995126    4.011411   19.901645    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.995164    0.005250    9.928589    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.991526    1.988877   10.011208    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998347    2.001124   12.015172    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.975070    0.026028   11.991595    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.977907    0.016810   14.021451    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.965935    1.977592   14.012821    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.985676    1.993069   16.017595    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.987699    0.016290   16.028144    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.005899    0.003244   18.092386    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.992484    1.975747   18.025729    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.001414    4.004657    9.918346    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.975228    6.029556   10.002511    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.980320    6.023427   12.003970    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.964324    3.988546   11.995587    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.974554    3.996221   14.014940    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.954728    6.044574   14.020274    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.974706    6.027135   16.040925    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.972394    3.996414   16.070119    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.021655    4.005377   18.046132    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.994681    6.043638   18.012601    ( 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 11:33:27  -120.424627  -2.39
iter:   2 11:34:11  -144.602004  -1.52  -2.02
iter:   3 11:34:55  -120.408310  -2.11  -1.54
iter:   4 11:35:38  -118.218499  -2.61  -2.14
iter:   5 11:36:23  -118.100499  -3.41  -2.72
iter:   6 11:37:08  -118.099171c -3.93  -2.97
iter:   7 11:37:53  -118.077538c -4.58  -2.98
iter:   8 11:38:39  -118.074250c -4.56  -3.21
iter:   9 11:39:24  -118.071980c -4.83  -3.26
iter:  10 11:40:09  -118.071078c -5.30  -3.45
iter:  11 11:40:54  -118.070593c -5.67  -3.58
iter:  12 11:41:38  -118.070496c -5.50  -3.73
iter:  13 11:42:23  -118.070437c -5.96  -3.88
iter:  14 11:43:09  -118.070573c -6.23  -4.06c
iter:  15 11:43:53  -118.070272c -6.17  -3.76
iter:  16 11:44:38  -118.070253c -6.77  -4.26c
iter:  17 11:45:21  -118.070206c -6.64  -4.34c
iter:  18 11:46:06  -118.070173c -6.75  -4.32c
iter:  19 11:46:51  -118.070137c -7.20  -4.61c
iter:  20 11:47:36  -118.070155c -7.63c -4.75c

Converged after 20 iterations.

Dipole moment: (-4.721274, -6.758182, 0.095987) |e|*Ang

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

Kinetic:       -202.435512
Potential:      +29.135984
External:        +0.000000
XC:             +59.178953
Entropy (-ST):   -2.236480
Local:           -2.831341
--------------------------
Free energy:   -119.188395
Extrapolated:  -118.070155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38162    1.39815
  0   304     -0.36992    1.34785
  0   305     -0.35759    1.29252
  0   306     -0.31970    1.11140

  1   303     -0.33035    1.16364
  1   304     -0.30492    1.03795
  1   305     -0.29318    0.97925
  1   306     -0.24336    0.73654


Fermi level: -0.29733

No gap

Forces in eV/Ang:
  0 Pd    0.00011   -0.02375    0.03600
  1 Pd    0.00419    0.01036   -0.02753
  2 Pd   -0.02286    0.01251    0.01668
  3 Pd   -0.01141   -0.02942    0.01222
  4 Pd   -0.00612   -0.01460   -0.00754
  5 Pd    0.01806    0.01931    0.00309
  6 Pd   -0.02875   -0.01238   -0.00601
  7 Pd   -0.00720   -0.01080   -0.03575
  8 Pd   -0.03168   -0.00657    0.02199
  9 Pd   -0.00204   -0.01477    0.02844
 10 Au   -0.00393    0.01008   -0.01065
 11 Pd   -0.01389   -0.00479   -0.00990
 12 Au    0.00802    0.01376   -0.03536
 13 Pd    0.01976    0.02155   -0.01228
 14 Au    0.02209    0.00951   -0.00864
 15 Pd    0.00888   -0.02468    0.00129
 16 Pd   -0.00793    0.01270    0.00218
 17 Pd    0.01336    0.02223    0.04776
 18 Pd   -0.05725    0.00607   -0.01647
 19 Pd   -0.01459    0.01976    0.00952
 20 Au   -0.00498   -0.00569   -0.02285
 21 Au    0.00676   -0.00685   -0.04573
 22 Pd    0.00119    0.00325   -0.00607
 23 Pd    0.01338    0.02614    0.00962
 24 Pd    0.00978   -0.01489    0.01386
 25 Pd    0.00272   -0.00356   -0.00924
 26 Pd   -0.00761    0.00794   -0.01554
 27 Pd    0.02316    0.00932    0.04282
 28 Pd    0.00595   -0.00685   -0.00017
 29 Au    0.02507   -0.00420    0.09727
 30 Pd    0.00782   -0.00495    0.02625
 31 Au    0.00682    0.00372   -0.02138
 32 Pd    0.00611   -0.00053    0.01074
 33 Pd    0.00923   -0.03642   -0.01648
 34 Pd   -0.02090    0.00712   -0.02685
 35 Pd   -0.01466    0.01472   -0.00668
 36 Au   -0.02207   -0.00219   -0.02376
 37 Pd    0.01988   -0.01078    0.02937
 38 Au   -0.03063   -0.00803   -0.00102
 39 Pd    0.07167   -0.00287   -0.02262
 40 Pd    0.01037    0.01760    0.01027

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995627    0.034336   10.002442    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.985116    1.983312   10.027345    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988828    1.987716   12.009155    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005375    0.014431   12.019655    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008596    0.026345   14.033209    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.012620    1.991031   14.030000    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996494    1.984368   16.043198    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.990979    0.000142   16.044386    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.980344    0.002664   18.005395    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981109    1.964838   18.009802    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.985437    3.980136    9.895418    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002170    6.030950    9.991196    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.004872    6.036039   11.977507    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.016266    3.998475   11.982886    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.017588    3.985075   14.022762    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.021216    6.029639   14.039096    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.006621    6.037012   16.041442    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.007507    4.010569   16.063656    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.952542    4.007165   18.038424    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.977247    6.060685   18.023634    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994681    4.010567   19.884341    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.995129    0.005542    9.913787    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.991495    1.987693   10.010837    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999774    2.004043   12.013283    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.973687    0.024291   11.991978    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.976929    0.016882   14.022706    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.964351    1.978536   14.013646    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.987749    1.991847   16.026295    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.985874    0.016309   16.029296    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.010140    0.003477   18.114208    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.993952    1.969991   18.031579    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.002634    4.003587    9.904923    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.975228    6.030504   10.005685    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.980113    6.019900   11.999272    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.962720    3.989909   11.991491    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.972919    3.997774   14.016958    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.953418    6.042924   14.018823    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.976655    6.027815   16.049338    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.969255    3.995738   16.069397    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.035620    4.003864   18.045788    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.996970    6.050546   18.013091    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:48:45  -118.326135  -2.92
iter:   2 11:49:31  -120.474023  -2.66  -2.51
iter:   3 11:50:16  -118.279533  -2.95  -2.05
iter:   4 11:51:00  -118.083903  -3.83  -2.60
iter:   5 11:51:45  -118.082157c -4.46  -3.32
iter:   6 11:52:31  -118.078620c -5.00  -3.27
iter:   7 11:53:16  -118.077717c -5.13  -3.54
iter:   8 11:54:01  -118.077426c -5.57  -3.64
iter:   9 11:54:47  -118.077509c -5.92  -3.79
iter:  10 11:55:32  -118.077488c -6.14  -3.78
iter:  11 11:56:18  -118.077393c -6.11  -3.94
iter:  12 11:57:03  -118.077341c -6.40  -4.11c
iter:  13 11:57:45  -118.077314c -6.92  -4.24c
iter:  14 11:58:29  -118.077200c -6.56  -4.28c
iter:  15 11:59:16  -118.077173c -7.01  -4.47c
iter:  16 12:00:00  -118.077131c -7.43c -4.55c

Converged after 16 iterations.

Dipole moment: (-4.596200, -6.477131, 0.096456) |e|*Ang

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

Kinetic:       -204.219790
Potential:      +30.614223
External:        +0.000000
XC:             +59.483299
Entropy (-ST):   -2.234347
Local:           -2.837690
--------------------------
Free energy:   -119.194305
Extrapolated:  -118.077131

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38380    1.38924
  0   304     -0.37244    1.34001
  0   305     -0.36124    1.28957
  0   306     -0.32422    1.11253

  1   303     -0.33354    1.15827
  1   304     -0.30795    1.03162
  1   305     -0.29647    0.97426
  1   306     -0.24776    0.73703


Fermi level: -0.30162

No gap

Forces in eV/Ang:
  0 Pd   -0.00350   -0.02071    0.02516
  1 Pd   -0.00123    0.00844   -0.02518
  2 Pd    0.00050    0.00123   -0.00137
  3 Pd   -0.00298   -0.00199   -0.00667
  4 Pd   -0.00887   -0.00535   -0.02001
  5 Pd    0.00068    0.02402   -0.00849
  6 Pd   -0.00834   -0.00893   -0.01586
  7 Pd   -0.00189   -0.00108   -0.01720
  8 Pd   -0.01146   -0.00432    0.01264
  9 Pd   -0.00303   -0.00414    0.01620
 10 Au   -0.00123    0.00707    0.01424
 11 Pd   -0.00705   -0.00183   -0.02569
 12 Au    0.00657    0.01093   -0.01172
 13 Pd    0.00823    0.00129    0.00412
 14 Au    0.02888   -0.00889   -0.00494
 15 Pd    0.01609   -0.01806   -0.00635
 16 Pd   -0.00744    0.01544    0.00793
 17 Pd   -0.00243    0.00502    0.01516
 18 Pd   -0.02109    0.00729   -0.00900
 19 Pd   -0.00407    0.00080    0.00832
 20 Au   -0.00050   -0.00136    0.00695
 21 Au    0.00584   -0.00717    0.00533
 22 Pd    0.00368   -0.00087   -0.01197
 23 Pd   -0.00051    0.00152    0.00137
 24 Pd   -0.00007   -0.00127    0.00471
 25 Pd    0.01336   -0.01002   -0.01793
 26 Pd   -0.00608    0.00772   -0.02247
 27 Pd    0.00947   -0.00978    0.01950
 28 Pd   -0.00366   -0.00894   -0.01043
 29 Au    0.00371   -0.00848    0.04584
 30 Pd    0.00636    0.01417    0.01682
 31 Au    0.00299    0.00574    0.00075
 32 Pd    0.00440    0.00196   -0.02213
 33 Pd    0.00642   -0.00946   -0.01131
 34 Pd   -0.01200   -0.00076   -0.01666
 35 Pd   -0.01422    0.00445   -0.01007
 36 Au   -0.02661    0.00843   -0.02080
 37 Pd    0.01218    0.01487    0.00712
 38 Au   -0.00270   -0.00667   -0.01716
 39 Pd    0.02241    0.00506    0.01093
 40 Pd    0.00479   -0.00726    0.02002

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.742    14.742   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     73.916    73.916   1.5% ||
Hamiltonian:                                14.336     0.044   0.0% |
 Atomic:                                     7.011     6.404   0.1% |
  XC Correction:                             0.607     0.607   0.0% |
 Calculate atomic Hamiltonians:              4.558     4.558   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.034     0.034   0.0% |
 XC 3D grid:                                 2.686     2.686   0.1% |
LCAO initialization:                        62.745     0.334   0.0% |
 LCAO eigensolver:                           5.502     0.002   0.0% |
  Calculate projections:                     0.035     0.035   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.250     0.250   0.0% |
  Potential matrix:                          5.153     5.153   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              55.697    55.697   1.1% |
 Set positions (LCAO WFS):                   1.213     0.232   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.693     0.693   0.0% |
  ST tci:                                    0.222     0.222   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.636     0.636   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                4848.820   622.337  12.3% |----|
 Davidson:                                3601.960   730.289  14.5% |-----|
  Apply H:                                 345.218   335.927   6.7% |--|
   HMM T:                                    9.291     9.291   0.2% |
  Subspace diag:                           619.820     0.030   0.0% |
   calc_h_matrix:                          446.326   113.573   2.3% ||
    Apply H:                               332.753   323.170   6.4% |--|
     HMM T:                                  9.582     9.582   0.2% |
   diagonalize:                             10.765    10.765   0.2% |
   rotate_psi:                             162.699   162.699   3.2% ||
  calc. matrices:                         1344.756   675.037  13.4% |----|
   Apply H:                                669.720   651.036  12.9% |----|
    HMM T:                                  18.684    18.684   0.4% |
  diagonalize:                             251.621   251.621   5.0% |-|
  rotate_psi:                              310.255   310.255   6.1% |-|
 Density:                                  367.082     0.005   0.0% |
  Atomic density matrices:                   1.038     1.038   0.0% |
  Mix:                                     133.292   133.292   2.6% ||
  Multipole moments:                         0.081     0.081   0.0% |
  Pseudo density:                          232.667   232.662   4.6% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              242.969     0.967   0.0% |
  Atomic:                                   81.072    67.953   1.3% ||
   XC Correction:                           13.118    13.118   0.3% |
  Calculate atomic Hamiltonians:           102.616   102.616   2.0% ||
  Communicate:                               0.031     0.031   0.0% |
  Poisson:                                   0.690     0.690   0.0% |
  XC 3D grid:                               57.594    57.594   1.1% |
 Orthonormalize:                            14.472     0.002   0.0% |
  calc_s_matrix:                             2.655     2.655   0.1% |
  inverse-cholesky:                          0.176     0.176   0.0% |
  projections:                               7.834     7.834   0.2% |
  rotate_psi_s:                              3.805     3.805   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      30.634    30.634   0.6% |
-------------------------------------------------------------------
Total:                                              5045.855 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:00:16 2023
