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

User:   lacmarco@node431.cluster
Date:   Mon Mar 27 09:54:48 2023
Arch:   x86_64
Pid:    39092
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: 182.48 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 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 Au     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 Au     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     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 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 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 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 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     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 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:57:30  -152.662392
iter:   2 09:58:33  -143.795673  -1.27  -1.20
iter:   3 09:59:37  -157.150086  -1.41  -1.27
iter:   4 10:00:41  -136.410463  -1.48  -1.21
iter:   5 10:01:44  -125.795401  -0.67  -1.33
iter:   6 10:02:47  -121.494797  -1.74  -1.68
iter:   7 10:03:52  -119.935048  -2.22  -1.78
iter:   8 10:04:57  -119.279228  -1.92  -1.86
iter:   9 10:06:01  -118.145917  -2.61  -1.96
iter:  10 10:07:03  -118.110606  -2.78  -2.07
iter:  11 10:08:08  -117.865242c -3.00  -2.12
iter:  12 10:09:11  -117.634005  -2.99  -2.18
iter:  13 10:10:16  -117.537764  -2.80  -2.29
iter:  14 10:11:19  -117.530793c -3.65  -2.46
iter:  15 10:12:23  -117.546501c -3.29  -2.55
iter:  16 10:13:26  -117.478678c -3.82  -2.60
iter:  17 10:14:30  -117.473518c -4.26  -2.89
iter:  18 10:15:34  -117.463616c -4.49  -3.01
iter:  19 10:16:39  -117.464087c -4.75  -3.30
iter:  20 10:17:43  -117.463412c -5.22  -3.44
iter:  21 10:18:48  -117.463413c -5.57  -3.58
iter:  22 10:19:53  -117.463443c -5.81  -3.70
iter:  23 10:20:58  -117.463485c -6.00  -3.77
iter:  24 10:22:01  -117.463361c -6.21  -3.84
iter:  25 10:23:06  -117.463645c -6.43  -3.74
iter:  26 10:24:10  -117.463347c -6.45  -3.90
iter:  27 10:25:15  -117.463419c -6.50  -4.15c
iter:  28 10:26:19  -117.463377c -7.13  -4.31c
iter:  29 10:27:23  -117.463419c -7.19  -4.46c
iter:  30 10:28:26  -117.463430c -7.24  -4.52c
iter:  31 10:29:31  -117.463412c -7.50c -4.66c

Converged after 31 iterations.

Dipole moment: (-3.935691, -0.006879, 0.049451) |e|*Ang

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

Kinetic:       -189.558095
Potential:      +18.882148
External:        +0.000000
XC:             +57.152792
Entropy (-ST):   -2.215186
Local:           -2.832664
--------------------------
Free energy:   -118.571005
Extrapolated:  -117.463412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37310    1.48622
  0   304     -0.34568    1.37477
  0   305     -0.30307    1.17898
  0   306     -0.28339    1.08234

  1   303     -0.32029    1.26088
  1   304     -0.30357    1.18140
  1   305     -0.27545    1.04282
  1   306     -0.22211    0.77979


Fermi level: -0.26688

No gap

Forces in eV/Ang:
  0 Pd    0.08633    0.09512    0.19529
  1 Pd   -0.20148   -0.08202    0.05267
  2 Pd    0.00271   -0.00291   -0.09302
  3 Pd   -0.11914    0.00363   -0.20060
  4 Pd   -0.00802    0.15123   -0.47675
  5 Pd   -0.00458    0.01409   -0.02271
  6 Au    0.15206    0.35637   -0.09207
  7 Pd    0.42955    0.12541    0.18512
  8 Au    0.15533   -0.00048    0.81043
  9 Pd    0.17114   -0.07047    0.14948
 10 Pd    0.08945   -0.10644    0.19870
 11 Pd   -0.08300    0.09772    0.16174
 12 Pd    0.03343    0.00850   -0.08815
 13 Pd   -0.28722   -0.00565   -0.09774
 14 Pd   -0.12365   -0.14389   -0.25926
 15 Au    0.16999   -0.00709   -0.17635
 16 Au   -0.02406   -0.36344    0.07865
 17 Pd    0.23828   -0.13342    0.11331
 18 Pd   -0.12156    0.00105    0.23169
 19 Pd    0.18647    0.06002    0.17775
 20 Au   -0.01251   -0.00578   -0.59017
 21 Pd   -0.09077   -0.03779    0.05474
 22 Pd    0.22591   -0.07471    0.07231
 23 Au   -0.01315   -0.21789    0.08235
 24 Pd    0.13256    0.03344    0.02000
 25 Pd    0.00649    0.01356    0.00473
 26 Pd   -0.00078    0.12628   -0.12534
 27 Pd   -0.08354    0.07967    0.06356
 28 Au   -0.56513    0.00193   -0.05048
 29 Pd   -0.11959   -0.00472   -0.11747
 30 Pd   -0.18849    0.18278    0.06258
 31 Au   -0.11724    0.05374   -0.50326
 32 Au    0.11757    0.11608   -0.33381
 33 Pd   -0.03756    0.15375    0.07293
 34 Pd    0.27502   -0.02611    0.17533
 35 Pd    0.13405   -0.00892    0.20847
 36 Pd   -0.13642   -0.14239   -0.26823
 37 Pd    0.03500   -0.07564    0.16802
 38 Pd   -0.25777    0.00327    0.17497
 39 Pd    0.14678    0.00285   -0.07857
 40 Pd   -0.18041   -0.17053    0.07929

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996842    0.009512   10.019529    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.973509    1.997246   10.005267    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988480    2.005156   11.996145    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981742    0.000363   11.985388    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987407    0.015123   13.963220    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993198    2.006856   14.008624    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.003415    2.041084   16.007135    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.036611    0.012541   16.034854    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.003742   -0.000048   18.102833    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.010771    1.998400   18.036737    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.997154    4.000250   10.019870    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985357    6.026114   10.016174    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.991552    6.017192   11.996632    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.964934    4.010329   11.995674    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975844    3.996506   13.984969    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.010655    6.015633   13.993260    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.985803    5.979998   16.024208    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.017484    3.997553   16.027673    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.976053    4.011000   18.044958    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.012304    6.022344   18.039564    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992405    4.010317   19.968220    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.990027   -0.003779   10.005474    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.005353    1.997976   10.007231    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.997789    1.983658   12.013683    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.996018    0.003344   12.007447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999753    0.001356   14.011368    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982683    2.018075   13.998361    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.990750    2.013414   16.022698    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.926249    0.000193   16.011294    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.987145   -0.000472   18.010043    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.963912    2.023725   18.028048    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.987380    4.016269    9.949674    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.994518    6.027950    9.966619    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.995347    6.031717   12.012741    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.010264    4.008283   12.022980    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.012509    4.010003   14.031742    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969120    6.002103   13.984071    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002603    6.008778   16.033144    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.956984    4.011222   16.033840    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.013782    4.011180   18.013933    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.964721    5.999289   18.029719    ( 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 10:31:08  -121.496763  -1.50
iter:   2 10:32:11  -133.958991  -1.63  -1.94
iter:   3 10:33:08  -119.447222  -2.06  -1.64
iter:   4 10:34:05  -118.105186  -2.53  -2.09
iter:   5 10:35:03  -117.927628  -2.98  -2.36
iter:   6 10:35:53  -117.962664c -2.91  -2.46
iter:   7 10:36:52  -117.697442c -3.55  -2.43
iter:   8 10:37:53  -117.684743c -3.81  -2.84
iter:   9 10:38:51  -117.682205c -4.22  -2.97
iter:  10 10:39:49  -117.678116c -4.74  -3.05
iter:  11 10:40:48  -117.676527c -4.66  -3.11
iter:  12 10:41:47  -117.675998c -4.72  -3.24
iter:  13 10:42:46  -117.676727c -5.19  -3.30
iter:  14 10:43:45  -117.674743c -5.44  -3.41
iter:  15 10:44:44  -117.674348c -5.12  -3.56
iter:  16 10:45:44  -117.674842c -5.47  -3.77
iter:  17 10:46:44  -117.673992c -6.06  -3.74
iter:  18 10:47:43  -117.674149c -6.43  -3.88
iter:  19 10:48:41  -117.673790c -6.04  -3.93
iter:  20 10:49:42  -117.673973c -6.65  -4.02c
iter:  21 10:50:43  -117.673904c -6.72  -4.19c
iter:  22 10:51:42  -117.673888c -6.91  -4.28c
iter:  23 10:52:44  -117.674017c -7.09  -4.36c
iter:  24 10:53:45  -117.673921c -7.08  -4.39c
iter:  25 10:54:46  -117.673998c -7.18  -4.51c
iter:  26 10:55:45  -117.673886c -7.41c -4.58c

Converged after 26 iterations.

Dipole moment: (-4.803478, -1.769862, 0.049601) |e|*Ang

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

Kinetic:       -195.822449
Potential:      +24.180435
External:        +0.000000
XC:             +57.957478
Entropy (-ST):   -2.214894
Local:           -2.881902
--------------------------
Free energy:   -118.781333
Extrapolated:  -117.673886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37471    1.47704
  0   304     -0.35360    1.39156
  0   305     -0.30496    1.16881
  0   306     -0.28285    1.05980

  1   303     -0.32495    1.26398
  1   304     -0.31043    1.19522
  1   305     -0.27543    1.02277
  1   306     -0.22682    0.78324


Fermi level: -0.27088

No gap

Forces in eV/Ang:
  0 Pd    0.02472    0.04181    0.04088
  1 Pd   -0.04635   -0.01264   -0.00042
  2 Pd    0.01911   -0.00573   -0.01768
  3 Pd   -0.00747    0.02078   -0.03122
  4 Pd   -0.01419   -0.01375    0.09823
  5 Pd    0.02555    0.00592   -0.05375
  6 Au   -0.06217   -0.17743    0.12773
  7 Pd   -0.12101   -0.03196    0.06024
  8 Au   -0.04317    0.01624    0.15853
  9 Pd    0.04989   -0.11336    0.07413
 10 Pd    0.00616   -0.03815    0.04773
 11 Pd   -0.02780    0.03523    0.06231
 12 Pd   -0.04453    0.00830   -0.04367
 13 Pd    0.09102   -0.05084   -0.05916
 14 Pd    0.02392    0.03733   -0.03380
 15 Au   -0.05138   -0.00280    0.09199
 16 Au    0.01028    0.15309    0.00047
 17 Pd    0.07365    0.04144    0.04862
 18 Pd   -0.13564   -0.02345    0.11822
 19 Pd    0.06266    0.10989    0.02740
 20 Au    0.01614   -0.00905   -0.27565
 21 Pd   -0.02031   -0.02241    0.01647
 22 Pd    0.05206    0.00725    0.06326
 23 Au   -0.02141    0.13684   -0.10454
 24 Pd    0.00583   -0.04568   -0.04969
 25 Pd   -0.04886    0.00860   -0.05132
 26 Pd    0.01026    0.00078    0.04690
 27 Pd   -0.02250    0.06936   -0.01028
 28 Au    0.28750    0.01966    0.05684
 29 Pd   -0.03482    0.00532    0.09064
 30 Pd   -0.01519   -0.00164   -0.00033
 31 Au   -0.00483   -0.00321   -0.10942
 32 Au    0.01854    0.00592   -0.14538
 33 Pd    0.07401   -0.07333   -0.13160
 34 Pd   -0.11389    0.02910   -0.16252
 35 Pd    0.00095   -0.03537   -0.03991
 36 Pd    0.02229   -0.00056   -0.02885
 37 Pd   -0.06273   -0.07193    0.01857
 38 Pd   -0.04398   -0.02352    0.03723
 39 Pd    0.10436   -0.00636    0.03142
 40 Pd   -0.03138    0.00840    0.06900

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000687    0.015228   10.026700    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.965687    1.994694   10.006039    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990462    2.004529   11.992911    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.979140    0.002529   11.979115    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.985843    0.016068   13.965812    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995720    2.007674   14.002817    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.999457    2.028591   16.018674    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.030976    0.011238   16.043832    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.001764    0.001592   18.131463    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.018483    1.985804   18.046574    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.999164    3.994731   10.027790    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.981251    6.031203   10.025001    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987550    6.018167   11.990836    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.969728    4.005082   11.988157    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976358    3.998068   13.977527    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.008070    6.015239   13.999868    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.986474    5.989913   16.025473    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.028647    3.999695   16.034361    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.960406    4.008636   18.060542    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.021549    6.034426   18.045095    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993849    4.009309   19.931110    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986560   -0.006638   10.007992    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.014133    1.997556   10.014770    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.995412    1.994175   12.004347    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.998661   -0.000775   12.002713    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.994894    0.002439   14.006232    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983712    2.020108   14.001182    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.987173    2.021686   16.022638    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.946684    0.002219   16.016282    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.981760   -0.000005   18.017425    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.959453    2.026387   18.028982    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.985076    4.016774    9.930781    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.998219    6.030348    9.946699    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.002278    6.026653   12.000512    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.002960    4.010833   12.009198    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.014680    4.006275   14.030917    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969272    5.999842   13.976993    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.996778    6.000307   16.037629    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.948532    4.008886   16.040326    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.026645    4.010579   18.015906    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.958744    5.997503   18.037949    ( 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 10:57:13  -119.501677  -2.32
iter:   2 10:58:14  -134.030695  -1.72  -2.09
iter:   3 10:59:14  -119.081826  -2.20  -1.66
iter:   4 11:00:13  -117.884987  -2.81  -2.23
iter:   5 11:01:12  -117.744786  -3.47  -2.63
iter:   6 11:02:10  -117.742275c -4.24  -2.95
iter:   7 11:03:09  -117.724121c -4.44  -2.96
iter:   8 11:04:08  -117.719899c -4.51  -3.19
iter:   9 11:05:07  -117.719429c -4.89  -3.38
iter:  10 11:06:07  -117.718368c -5.56  -3.48
iter:  11 11:07:12  -117.719166c -5.71  -3.58
iter:  12 11:08:13  -117.717976c -5.36  -3.59
iter:  13 11:09:15  -117.718136c -6.08  -3.81
iter:  14 11:10:16  -117.718059c -6.22  -3.91
iter:  15 11:11:18  -117.718027c -6.01  -3.95
iter:  16 11:12:20  -117.718120c -6.57  -4.19c
iter:  17 11:13:20  -117.717910c -6.85  -4.25c
iter:  18 11:14:19  -117.717935c -6.87  -4.29c
iter:  19 11:15:20  -117.717853c -7.13  -4.40c
iter:  20 11:16:22  -117.717892c -7.42c -4.50c

Converged after 20 iterations.

Dipole moment: (-4.685837, -2.025968, 0.048796) |e|*Ang

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

Kinetic:       -197.798351
Potential:      +25.761214
External:        +0.000000
XC:             +58.287537
Entropy (-ST):   -2.213206
Local:           -2.861690
--------------------------
Free energy:   -118.824495
Extrapolated:  -117.717892

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37780    1.47744
  0   304     -0.35762    1.39590
  0   305     -0.30700    1.16414
  0   306     -0.28706    1.06585

  1   303     -0.32859    1.26696
  1   304     -0.31442    1.20004
  1   305     -0.28010    1.03115
  1   306     -0.22989    0.78360


Fermi level: -0.27387

No gap

Forces in eV/Ang:
  0 Pd   -0.00173    0.01141   -0.01511
  1 Pd   -0.00604   -0.00153   -0.04343
  2 Pd   -0.01192    0.00466    0.05804
  3 Pd    0.02721   -0.01168    0.05284
  4 Pd    0.01454   -0.00747    0.02992
  5 Pd   -0.02593    0.00244    0.00959
  6 Au    0.03969    0.00072    0.07779
  7 Pd   -0.05592   -0.00256    0.01113
  8 Au   -0.04254   -0.01070    0.12715
  9 Pd    0.01499   -0.08177   -0.00181
 10 Pd    0.00182   -0.00589    0.00177
 11 Pd   -0.01965    0.00542    0.02000
 12 Pd   -0.01425   -0.00825   -0.00487
 13 Pd    0.06953    0.02680   -0.01245
 14 Pd    0.01308    0.00115    0.04386
 15 Au   -0.01174   -0.00850   -0.02066
 16 Au   -0.00220    0.00921    0.07066
 17 Pd   -0.09539   -0.00761    0.07010
 18 Pd   -0.09893    0.00484   -0.02849
 19 Pd   -0.00089    0.07721   -0.01256
 20 Au    0.02967   -0.00092   -0.10766
 21 Pd   -0.00118    0.00268    0.00352
 22 Pd    0.01194   -0.00179    0.01777
 23 Au    0.02492    0.04653   -0.07081
 24 Pd   -0.03832   -0.00441   -0.02098
 25 Pd    0.01183   -0.00343    0.00454
 26 Pd   -0.00042   -0.00685   -0.00579
 27 Pd    0.01001   -0.07380   -0.00752
 28 Au    0.02862   -0.03282    0.04506
 29 Pd    0.04784    0.00930    0.01423
 30 Pd   -0.02441   -0.03770    0.02393
 31 Au   -0.00748   -0.00103   -0.09836
 32 Au    0.02214    0.00288   -0.11540
 33 Pd    0.00622   -0.04974   -0.05391
 34 Pd   -0.06535    0.01850   -0.09889
 35 Pd   -0.00974    0.01354   -0.06593
 36 Pd   -0.00120    0.00877    0.02995
 37 Pd    0.03871    0.06851   -0.02021
 38 Pd    0.07980    0.02185   -0.02406
 39 Pd    0.06217   -0.01039    0.04545
 40 Pd   -0.00686    0.04033    0.02889

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.002732    0.020021   10.029063    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.960034    1.992813   10.000646    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989724    2.004875   11.998972    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981025    0.001914   11.982402    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987108    0.016372   13.968296    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993229    2.008476   14.001354    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.004105    2.025112   16.034281    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.023178    0.011041   16.050629    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.995854    0.000847   18.167271    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.025152    1.968173   18.051741    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000883    3.990730   10.032876    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.976119    6.034887   10.032826    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.983924    6.017513   11.986960    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979902    4.006383   11.982376    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.977674    3.998075   13.978669    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.006272    6.013828   13.998949    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.986329    5.993551   16.036400    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.021889    3.998807   16.047908    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.938668    4.008234   18.065118    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.026798    6.051121   18.046956    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.998581    4.008684   19.895465    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.984255   -0.007806   10.009971    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.021198    1.996662   10.021151    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.997722    2.004184   11.990668    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995324   -0.003079   11.997731    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.994355    0.002539   14.004537    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.984121    2.020848   14.000910    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.986424    2.015657   16.021944    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.956643   -0.001424   16.024559    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.985247    0.001479   18.022090    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.952856    2.023449   18.033132    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.982263    4.017188    9.905324    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.003721    6.032553    9.919415    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.006101    6.018311   11.987810    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.992142    4.014429   11.990119    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.015127    4.006401   14.022592    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.968349    5.999167   13.976303    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999723    6.005530   16.037882    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.954239    4.010885   16.041002    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.042121    4.008869   18.022684    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.953951    6.001285   18.046241    ( 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 11:17:54  -118.450390  -2.42
iter:   2 11:18:55  -119.048742  -2.40  -2.26
iter:   3 11:19:55  -119.128697  -2.71  -2.22
iter:   4 11:20:55  -117.780158  -3.34  -2.15
iter:   5 11:21:55  -117.753326  -4.35  -2.94
iter:   6 11:22:56  -117.749261c -4.47  -3.15
iter:   7 11:23:57  -117.746960c -4.79  -3.21
iter:   8 11:24:58  -117.745862c -5.02  -3.42
iter:   9 11:25:59  -117.745892c -5.42  -3.51
iter:  10 11:27:00  -117.750886c -5.25  -3.64
iter:  11 11:28:01  -117.746231c -5.37  -3.24
iter:  12 11:29:01  -117.745834c -5.99  -3.78
iter:  13 11:30:00  -117.745482c -6.09  -3.93
iter:  14 11:31:00  -117.745560c -6.47  -4.17c
iter:  15 11:32:00  -117.745404c -6.39  -4.22c
iter:  16 11:32:58  -117.745244c -6.91  -4.49c
iter:  17 11:33:58  -117.745430c -7.11  -4.33c
iter:  18 11:34:58  -117.745347c -7.37  -4.55c
iter:  19 11:35:55  -117.745358c -7.55c -4.74c

Converged after 19 iterations.

Dipole moment: (-4.421644, -1.933948, 0.045061) |e|*Ang

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

Kinetic:       -200.489570
Potential:      +27.980523
External:        +0.000000
XC:             +58.721292
Entropy (-ST):   -2.210182
Local:           -2.852513
--------------------------
Free energy:   -118.850449
Extrapolated:  -117.745358

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38148    1.46984
  0   304     -0.36473    1.40206
  0   305     -0.31274    1.16466
  0   306     -0.29367    1.07071

  1   303     -0.33372    1.26464
  1   304     -0.32194    1.20904
  1   305     -0.28862    1.04553
  1   306     -0.23511    0.78159


Fermi level: -0.27951

No gap

Forces in eV/Ang:
  0 Pd   -0.00916   -0.00505   -0.01937
  1 Pd    0.00895    0.00235   -0.02963
  2 Pd    0.00077    0.01721    0.05267
  3 Pd    0.03526    0.01289    0.04943
  4 Pd   -0.00897   -0.01165    0.02212
  5 Pd    0.00663    0.01144    0.02092
  6 Au    0.00075    0.00123    0.02392
  7 Pd   -0.01940   -0.01352   -0.01481
  8 Au   -0.04305   -0.00881    0.07686
  9 Pd    0.00129   -0.05064   -0.00807
 10 Pd    0.00340    0.00657   -0.01995
 11 Pd   -0.00813   -0.00314   -0.02308
 12 Pd   -0.03555   -0.01238    0.01512
 13 Pd    0.01443    0.01212   -0.00031
 14 Pd   -0.01226    0.00281    0.02432
 15 Au    0.00760   -0.01755    0.00177
 16 Au    0.01231   -0.00114    0.04735
 17 Pd   -0.01459    0.00742    0.05225
 18 Pd   -0.04990    0.00814   -0.01258
 19 Pd   -0.00812    0.04215   -0.01815
 20 Au    0.00577    0.00456    0.01245
 21 Pd    0.00564   -0.00031   -0.01603
 22 Pd    0.00081   -0.00421   -0.03691
 23 Au   -0.00601   -0.02512   -0.00123
 24 Pd   -0.03058   -0.02271   -0.00091
 25 Pd    0.02119    0.00526   -0.00662
 26 Pd   -0.00034   -0.00576    0.00100
 27 Pd    0.01642   -0.02051   -0.01800
 28 Au   -0.01084    0.00543    0.00304
 29 Pd    0.05932    0.00100    0.01591
 30 Pd   -0.00991   -0.04684    0.03459
 31 Au   -0.00666    0.00840   -0.08992
 32 Au    0.01208    0.00612   -0.06322
 33 Pd    0.01209   -0.00470   -0.02569
 34 Pd    0.00384    0.03570   -0.02282
 35 Pd   -0.01494    0.00728    0.01948
 36 Pd    0.00933    0.00310    0.01135
 37 Pd    0.00915    0.01444   -0.02186
 38 Pd    0.01684   -0.00016   -0.04101
 39 Pd    0.03347   -0.00038   -0.02973
 40 Pd   -0.00268    0.03978    0.04215

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.003140    0.022611   10.028954    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.957045    1.991706    9.994125    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990033    2.007578   12.008748    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.986521    0.004233   11.989680    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.985797    0.015128   13.972578    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993897    2.010817   14.002675    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.005354    2.021582   16.046745    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.016449    0.008727   16.053384    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.986526   -0.000449   18.201580    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.030081    1.950165   18.055070    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.002719    3.988717   10.033921    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.971713    6.037203   10.034599    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975989    6.015544   11.986314    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.986812    4.007553   11.978121    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976161    3.998652   13.980757    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.006446    6.010394   14.000142    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988340    5.996533   16.048592    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.019996    3.999919   16.063245    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.918364    4.008805   18.069007    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.030072    6.067280   18.046424    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.001663    4.008913   19.873709    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.983271   -0.009054   10.008897    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.026552    1.995421   10.019714    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.997087    2.006248   11.983054    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.990033   -0.008494   11.994551    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996354    0.003690   14.001616    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.984469    2.020922   14.001420    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.987740    2.012157   16.018918    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.962717   -0.001502   16.029371    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.994515    0.002319   18.027986    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.947335    2.015831   18.040554    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.979367    4.018890    9.875819    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.008859    6.035147    9.893465    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011090    6.013367   11.976004    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.987256    4.022044   11.976081    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.013680    4.006703   14.022579    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969270    5.998618   13.975697    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000996    6.007714   16.035870    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.956689    4.011090   16.036612    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.056762    4.008003   18.020962    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.949931    6.008345   18.058237    ( 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 11:37:23  -118.166823  -2.55
iter:   2 11:38:21  -120.202845  -2.52  -2.38
iter:   3 11:39:20  -118.302980  -2.76  -2.07
iter:   4 11:40:19  -117.783728  -3.59  -2.35
iter:   5 11:41:19  -117.765807  -4.21  -3.03
iter:   6 11:42:18  -117.761348c -4.70  -3.12
iter:   7 11:43:17  -117.757966c -4.66  -3.31
iter:   8 11:44:16  -117.757677c -5.20  -3.46
iter:   9 11:45:15  -117.758738c -5.53  -3.59
iter:  10 11:46:14  -117.757611c -5.77  -3.65
iter:  11 11:47:12  -117.757893c -5.62  -3.63
iter:  12 11:48:11  -117.757605c -6.01  -3.92
iter:  13 11:49:09  -117.757755c -6.52  -4.10c
iter:  14 11:50:08  -117.757461c -6.28  -4.06c
iter:  15 11:51:06  -117.757323c -6.63  -4.34c
iter:  16 11:52:05  -117.757501c -7.11  -4.40c
iter:  17 11:53:05  -117.757289c -7.10  -4.36c
iter:  18 11:54:04  -117.757303c -7.32  -4.53c
iter:  19 11:55:05  -117.757283c -7.79c -4.67c

Converged after 19 iterations.

Dipole moment: (-4.147341, -1.720320, 0.040953) |e|*Ang

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

Kinetic:       -203.572011
Potential:      +30.516066
External:        +0.000000
XC:             +59.263172
Entropy (-ST):   -2.205689
Local:           -2.861666
--------------------------
Free energy:   -118.860128
Extrapolated:  -117.757283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38542    1.46149
  0   304     -0.37265    1.40977
  0   305     -0.31894    1.16525
  0   306     -0.30074    1.07563

  1   303     -0.33912    1.26147
  1   304     -0.33001    1.21853
  1   305     -0.29679    1.05598
  1   306     -0.24053    0.77846


Fermi level: -0.28558

No gap

Forces in eV/Ang:
  0 Pd    0.00195   -0.00605    0.01459
  1 Pd    0.01378    0.00165    0.00349
  2 Pd   -0.00406   -0.00186   -0.00250
  3 Pd   -0.01298   -0.01048    0.00971
  4 Pd   -0.00399   -0.01338   -0.00078
  5 Pd    0.00017    0.01643    0.04486
  6 Au   -0.00257    0.01499   -0.00689
  7 Pd    0.02680    0.00073   -0.02516
  8 Au   -0.02683   -0.00255    0.01448
  9 Pd   -0.00859    0.00362   -0.00904
 10 Pd    0.00585    0.00677   -0.02339
 11 Pd   -0.00512    0.00232   -0.02023
 12 Pd    0.01306    0.01089    0.01152
 13 Pd   -0.01002    0.01026    0.00311
 14 Pd   -0.00102    0.00561    0.03227
 15 Au    0.00287   -0.01045   -0.00853
 16 Au   -0.00982   -0.01236    0.01718
 17 Pd   -0.00614   -0.00747    0.02257
 18 Pd    0.00836    0.00163   -0.00199
 19 Pd   -0.00486   -0.00850    0.00532
 20 Au   -0.00329    0.00688    0.02791
 21 Pd    0.00231    0.00300   -0.02586
 22 Pd   -0.01194    0.00045   -0.02622
 23 Au    0.01758    0.00441    0.00697
 24 Pd    0.00518    0.00486   -0.00175
 25 Pd    0.01705   -0.01456    0.01314
 26 Pd   -0.00515    0.00107   -0.01977
 27 Pd    0.00546   -0.00918    0.00228
 28 Au   -0.03205   -0.00407   -0.01850
 29 Pd    0.03539   -0.00777   -0.00824
 30 Pd    0.00433   -0.02305    0.02118
 31 Au   -0.00028   -0.00269   -0.02294
 32 Au    0.00153    0.00225   -0.01431
 33 Pd   -0.01285    0.00445    0.00618
 34 Pd    0.00239   -0.01147    0.02060
 35 Pd   -0.00238    0.00155    0.01922
 36 Pd    0.00076    0.00376    0.02503
 37 Pd    0.01632    0.01513   -0.00463
 38 Pd    0.00617    0.00212   -0.01191
 39 Pd   -0.01748    0.00272   -0.03627
 40 Pd    0.00030    0.01872    0.00923

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.319    17.318   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     91.107    91.107   1.3% ||
Hamiltonian:                                12.376     0.072   0.0% |
 Atomic:                                     2.375     1.450   0.0% |
  XC Correction:                             0.925     0.925   0.0% |
 Calculate atomic Hamiltonians:              6.332     6.332   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.068     0.068   0.0% |
 XC 3D grid:                                 3.527     3.527   0.0% |
LCAO initialization:                        89.055     0.510   0.0% |
 LCAO eigensolver:                           7.819     0.001   0.0% |
  Calculate projections:                     0.062     0.062   0.0% |
  DenseAtomicCorrection:                     0.059     0.059   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.383     0.383   0.0% |
  Potential matrix:                          7.273     7.273   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              78.680    78.680   1.1% |
 Set positions (LCAO WFS):                   2.045     0.417   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.103     1.103   0.0% |
  ST tci:                                    0.400     0.400   0.0% |
  mktci:                                     0.122     0.122   0.0% |
PWDescriptor:                                0.569     0.569   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                6988.000   197.501   2.7% ||
 Davidson:                                6051.598  1295.076  17.9% |------|
  Apply H:                                 477.430   468.376   6.5% |--|
   HMM T:                                    9.054     9.054   0.1% |
  Subspace diag:                           997.568     0.033   0.0% |
   calc_h_matrix:                          683.956   195.225   2.7% ||
    Apply H:                               488.730   478.714   6.6% |--|
     HMM T:                                 10.016    10.016   0.1% |
   diagonalize:                             16.599    16.599   0.2% |
   rotate_psi:                             296.980   296.980   4.1% |-|
  calc. matrices:                         2170.560  1225.672  16.9% |------|
   Apply H:                                944.888   926.624  12.8% |----|
    HMM T:                                  18.265    18.265   0.3% |
  diagonalize:                             507.541   507.541   7.0% |--|
  rotate_psi:                              603.422   603.422   8.3% |--|
 Density:                                  432.709     0.007   0.0% |
  Atomic density matrices:                   1.519     1.519   0.0% |
  Mix:                                     162.687   162.687   2.2% ||
  Multipole moments:                         0.134     0.134   0.0% |
  Pseudo density:                          268.362   268.356   3.7% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              281.644     1.382   0.0% |
  Atomic:                                   63.602    43.607   0.6% |
   XC Correction:                           19.996    19.996   0.3% |
  Calculate atomic Hamiltonians:           141.752   141.752   2.0% ||
  Communicate:                               0.043     0.043   0.0% |
  Poisson:                                   1.095     1.095   0.0% |
  XC 3D grid:                               73.769    73.769   1.0% |
 Orthonormalize:                            24.548     0.003   0.0% |
  calc_s_matrix:                             4.376     4.376   0.1% |
  inverse-cholesky:                          0.350     0.350   0.0% |
  projections:                              13.085    13.085   0.2% |
  rotate_psi_s:                              6.734     6.734   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      36.774    36.774   0.5% |
-------------------------------------------------------------------
Total:                                              7235.235 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 11:55:23 2023
