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

User:   lacmarco@node419.cluster
Date:   Mon Mar 27 10:56:14 2023
Arch:   x86_64
Pid:    37597
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 183.83 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  |  
 |    PdAu      AuPd      |  
 |    |Pd Au     Pd Au    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 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 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:58:49  -152.768714
iter:   2 10:59:47  -144.008384  -1.26  -1.20
iter:   3 11:00:44  -154.888650  -1.44  -1.27
iter:   4 11:01:43  -137.335378  -1.46  -1.22
iter:   5 11:02:40  -127.673160  -0.63  -1.32
iter:   6 11:03:34  -122.414004  -1.70  -1.67
iter:   7 11:04:31  -119.785425  -2.17  -1.78
iter:   8 11:05:29  -119.423610  -1.86  -1.86
iter:   9 11:06:26  -118.417113  -2.56  -1.96
iter:  10 11:07:22  -118.431154  -2.71  -2.05
iter:  11 11:08:20  -118.166658c -2.96  -2.12
iter:  12 11:09:16  -117.778446  -3.07  -2.21
iter:  13 11:10:15  -117.616606  -2.78  -2.36
iter:  14 11:11:11  -117.593307c -3.52  -2.64
iter:  15 11:12:09  -117.576329c -4.07  -2.74
iter:  16 11:13:06  -117.562552c -4.28  -2.78
iter:  17 11:14:03  -117.559799c -3.89  -2.86
iter:  18 11:14:57  -117.554889c -4.51  -3.02
iter:  19 11:15:50  -117.552083c -4.71  -3.09
iter:  20 11:16:45  -117.551813c -4.94  -3.36
iter:  21 11:17:40  -117.551490c -5.62  -3.58
iter:  22 11:18:34  -117.551413c -5.70  -3.61
iter:  23 11:19:29  -117.551104c -6.20  -3.71
iter:  24 11:20:24  -117.551016c -6.01  -3.74
iter:  25 11:21:19  -117.551118c -6.44  -3.83
iter:  26 11:22:15  -117.550879c -6.32  -3.89
iter:  27 11:23:10  -117.551067c -6.64  -3.98
iter:  28 11:24:07  -117.551034c -6.88  -4.10c
iter:  29 11:25:02  -117.551183c -6.91  -4.14c
iter:  30 11:25:58  -117.551154c -6.65  -4.23c
iter:  31 11:26:53  -117.551080c -7.18  -4.36c
iter:  32 11:27:49  -117.551143c -6.90  -4.40c
iter:  33 11:28:46  -117.551072c -7.60c -4.57c

Converged after 33 iterations.

Dipole moment: (-3.803012, -0.236188, 0.025048) |e|*Ang

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

Kinetic:       -188.404688
Potential:      +17.758148
External:        +0.000000
XC:             +57.020376
Entropy (-ST):   -2.176244
Local:           -2.836785
--------------------------
Free energy:   -118.639194
Extrapolated:  -117.551072

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38974    1.50857
  0   304     -0.36436    1.40860
  0   305     -0.34084    1.30619
  0   306     -0.30596    1.14097

  1   303     -0.32027    1.21026
  1   304     -0.29756    1.09959
  1   305     -0.28714    1.04780
  1   306     -0.23241    0.77794


Fermi level: -0.27758

No gap

Forces in eV/Ang:
  0 Au    0.13641   -0.13093   -0.34350
  1 Pd    0.07949   -0.04576    0.05561
  2 Pd   -0.08811    0.03817    0.02045
  3 Pd    0.17223   -0.12768   -0.07031
  4 Pd   -0.13549   -0.28144   -0.12593
  5 Au   -0.00327   -0.33606   -0.36432
  6 Au   -0.36900    0.02857    0.08263
  7 Pd    0.17638   -0.37430    0.18610
  8 Au   -0.01360   -0.17351    0.45911
  9 Pd    0.07300   -0.16106    0.42138
 10 Pd   -0.04728    0.08342    0.07004
 11 Pd    0.07033    0.04787    0.07950
 12 Pd   -0.10628   -0.03965    0.07927
 13 Au    0.00521    0.17227   -0.35770
 14 Pd   -0.37566    0.25905   -0.13018
 15 Pd   -0.01281    0.27156   -0.02631
 16 Pd   -0.14250   -0.00155   -0.08819
 17 Au    0.01206    0.52745    0.21384
 18 Pd   -0.24452    0.10585    0.21921
 19 Pd    0.07112    0.17592    0.11958
 20 Au   -0.00538   -0.00097   -0.53970
 21 Pd   -0.10234   -0.10345    0.18829
 22 Au   -0.12944    0.13349   -0.32457
 23 Pd    0.08543   -0.11091   -0.09516
 24 Pd   -0.15289   -0.14673    0.19237
 25 Pd    0.13578   -0.26701   -0.12469
 26 Pd    0.00563    0.00183   -0.26386
 27 Au    0.36730   -0.19134    0.27491
 28 Pd   -0.16621   -0.22058   -0.07452
 29 Pd    0.01981   -0.12091   -0.11393
 30 Pd   -0.08386    0.04517    0.05710
 31 Pd    0.05859    0.07711    0.07567
 32 Pd   -0.09706   -0.10145    0.20711
 33 Pd    0.11567    0.11098   -0.04482
 34 Pd   -0.01342    0.15417    0.06156
 35 Pd    0.40581    0.26873   -0.14038
 36 Pd    0.00517    0.00428    0.01608
 37 Pd    0.14861    0.14635    0.02569
 38 Pd   -0.00721    0.24660    0.19145
 39 Pd    0.24459    0.10483    0.20411
 40 Pd   -0.08152   -0.06782   -0.21935

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.001850   -0.013093    9.965650    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001606    2.000872   10.005561    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.979398    2.009264   12.007493    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010880   -0.012768   11.998416    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974660   -0.028144   13.998302    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993330    1.971841   13.974463    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.951309    2.008304   16.024605    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.011294   -0.037430   16.034952    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.986850   -0.017351   18.067700    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.000956    1.989341   18.063927    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.983482    4.019237   10.007004    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000690    6.021129   10.007950    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977581    6.012377   12.013374    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994178    4.028121   11.969678    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.950643    4.036800   13.997877    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992375    6.043498   14.008263    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973959    6.016188   16.007523    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994863    4.063640   16.037726    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.963757    4.021479   18.043710    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.000769    6.033934   18.033748    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993118    4.010798   19.973267    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.988870   -0.010345   10.018829    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.969818    2.018796    9.967543    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.007647    1.994356   11.995931    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.967472   -0.014673   12.024685    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012682   -0.026701   13.998426    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983325    2.005630   13.984509    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.035834    1.986313   16.043833    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.966141   -0.022058   16.008890    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001085   -0.012091   18.010396    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.974376    2.009964   18.027499    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.004963    4.018606   10.007567    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973056    6.006197   10.020711    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.010671    6.027441   12.000965    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981420    4.026311   12.011604    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.039685    4.037767   13.996857    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983278    6.016770   14.012503    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.013965    6.030977   16.018912    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982041    4.035554   16.035487    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.023563    4.021378   18.042200    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.974610    6.009560   17.999855    ( 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 11:30:09  -122.205617  -1.40
iter:   2 11:31:06  -126.270128  -1.82  -1.94
iter:   3 11:32:03  -120.471692  -2.08  -1.76
iter:   4 11:33:00  -118.191396  -2.70  -2.03
iter:   5 11:33:57  -118.099916  -2.93  -2.38
iter:   6 11:34:55  -117.837545  -3.20  -2.42
iter:   7 11:35:52  -117.781605  -3.25  -2.70
iter:   8 11:36:50  -117.774860c -3.80  -2.87
iter:   9 11:37:47  -117.787870c -4.38  -2.96
iter:  10 11:38:46  -117.769552c -4.65  -2.91
iter:  11 11:39:44  -117.767416c -4.44  -3.09
iter:  12 11:40:42  -117.767922c -4.87  -3.30
iter:  13 11:41:40  -117.767624c -5.29  -3.37
iter:  14 11:42:38  -117.766863c -5.26  -3.48
iter:  15 11:43:36  -117.766681c -5.11  -3.63
iter:  16 11:44:35  -117.767230c -5.55  -3.58
iter:  17 11:45:32  -117.766335c -6.19  -3.67
iter:  18 11:46:29  -117.766307c -6.29  -3.89
iter:  19 11:47:27  -117.766245c -6.18  -3.97
iter:  20 11:48:24  -117.766242c -6.47  -4.13c
iter:  21 11:49:19  -117.766247c -6.90  -4.21c
iter:  22 11:50:17  -117.766066c -6.92  -4.27c
iter:  23 11:51:14  -117.766239c -6.92  -4.10c
iter:  24 11:52:11  -117.766230c -6.72  -4.36c
iter:  25 11:53:07  -117.766234c -7.21  -4.57c
iter:  26 11:54:04  -117.766233c -7.33  -4.67c
iter:  27 11:55:00  -117.766226c -7.72c -4.81c

Converged after 27 iterations.

Dipole moment: (-3.121470, 8.679851, 0.024620) |e|*Ang

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

Kinetic:       -195.238002
Potential:      +23.644042
External:        +0.000000
XC:             +57.777372
Entropy (-ST):   -2.185880
Local:           -2.856698
--------------------------
Free energy:   -118.859166
Extrapolated:  -117.766226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38996    1.49430
  0   304     -0.36007    1.37333
  0   305     -0.33996    1.28372
  0   306     -0.30709    1.12672

  1   303     -0.32589    1.21782
  1   304     -0.30809    1.13164
  1   305     -0.29687    1.07614
  1   306     -0.23386    0.76566


Fermi level: -0.28161

No gap

Forces in eV/Ang:
  0 Au   -0.01799   -0.03216   -0.12381
  1 Pd    0.02542   -0.05077    0.03196
  2 Pd   -0.08968   -0.05715   -0.12719
  3 Pd   -0.03591   -0.09005   -0.10519
  4 Pd   -0.03711   -0.03080    0.00217
  5 Au    0.03185    0.10518    0.20275
  6 Au    0.12010   -0.02878    0.00185
  7 Pd   -0.05891    0.04327    0.08056
  8 Au   -0.05630   -0.05390    0.20653
  9 Pd    0.00484   -0.14002    0.00936
 10 Pd   -0.08184    0.04354    0.00215
 11 Pd    0.03487    0.05700   -0.03842
 12 Pd   -0.02004    0.06681   -0.05333
 13 Au    0.03875    0.02101    0.08154
 14 Pd    0.04890   -0.00574    0.00969
 15 Pd    0.01383   -0.00340   -0.07626
 16 Pd   -0.05314    0.08457    0.04301
 17 Au    0.05306   -0.15919   -0.05610
 18 Pd   -0.16374    0.05050    0.08854
 19 Pd    0.03587    0.15964    0.13620
 20 Au   -0.00503    0.03183   -0.26569
 21 Pd   -0.00254   -0.05869    0.04069
 22 Au   -0.00827   -0.00661   -0.15366
 23 Pd    0.06062    0.02715   -0.04686
 24 Pd    0.06468    0.02276   -0.11743
 25 Pd    0.03164   -0.02860    0.01134
 26 Pd   -0.02845   -0.00654   -0.07218
 27 Au   -0.15098    0.12021   -0.09670
 28 Pd    0.09097   -0.06506   -0.00813
 29 Pd    0.05028   -0.10753    0.06718
 30 Pd    0.01254   -0.03215    0.15101
 31 Pd    0.06598    0.05551   -0.00072
 32 Pd   -0.02882   -0.01426    0.07413
 33 Pd    0.01010   -0.01750   -0.00519
 34 Pd   -0.02540   -0.00829   -0.07993
 35 Pd   -0.04002   -0.01266    0.02110
 36 Pd   -0.01203    0.01765    0.01005
 37 Pd    0.04675   -0.01806   -0.00559
 38 Pd   -0.04375    0.05189    0.06321
 39 Pd    0.15867    0.05190    0.08169
 40 Pd   -0.03049    0.01749   -0.01641

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.002382   -0.018835    9.946413    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005715    1.994682   10.009936    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.968335    2.003899   11.994399    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010156   -0.024577   11.986029    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.968313   -0.036431   13.996283    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.996641    1.976969   13.989411    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.957427    2.005769   16.026277    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008211   -0.039536   16.046801    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.980649   -0.026154   18.097755    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.002772    1.971648   18.072443    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.973978    4.025334   10.008482    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005635    6.028015   10.005304    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.973563    6.018739   12.009147    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.998371    4.033422   11.971917    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.949108    4.040819   13.996577    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993610    6.047988   13.999724    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.965791    6.025109   16.010500    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.000693    4.056215   16.035609    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.942063    4.028713   18.056995    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.005835    6.053969   18.050296    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992490    4.014149   19.935513    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986773   -0.018403   10.026498    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.966631    2.020481    9.945485    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.015588    1.995248   11.989274    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971586   -0.014886   12.015694    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.018455   -0.034496   13.997398    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.980414    2.004971   13.972159    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.026417    1.995616   16.038510    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.972799   -0.032882   16.006699    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.006759   -0.025629   18.015470    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.974205    2.007369   18.044498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.012991    4.025857   10.008842    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.968273    6.002875   10.032254    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.013806    6.027571   11.999615    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.978492    4.028188   12.004245    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.042697    4.041227   13.996583    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982098    6.018715   14.013853    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.021566    6.031680   16.018779    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.977282    4.045450   16.045594    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.044721    4.028742   18.054490    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.969927    6.010199   17.994200    ( 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 11:56:25  -118.976218  -2.21
iter:   2 11:57:22  -125.404363  -2.02  -2.17
iter:   3 11:58:18  -118.502055  -2.42  -1.83
iter:   4 11:59:16  -117.878364  -3.09  -2.34
iter:   5 12:00:13  -117.845501  -3.71  -2.78
iter:   6 12:01:13  -117.841053c -3.87  -2.88
iter:   7 12:02:13  -117.816964c -4.42  -2.94
iter:   8 12:03:14  -117.814588c -4.57  -3.20
iter:   9 12:04:14  -117.813314c -5.04  -3.33
iter:  10 12:05:13  -117.815503c -5.36  -3.44
iter:  11 12:06:13  -117.813144c -5.24  -3.43
iter:  12 12:07:11  -117.813343c -5.67  -3.69
iter:  13 12:08:10  -117.813048c -5.89  -3.79
iter:  14 12:09:07  -117.813281c -5.91  -3.93
iter:  15 12:10:04  -117.813066c -6.27  -4.05c
iter:  16 12:11:02  -117.812833c -6.63  -4.28c
iter:  17 12:12:00  -117.813004c -6.85  -4.16c
iter:  18 12:12:59  -117.812961c -7.06  -4.35c
iter:  19 12:13:56  -117.812960c -7.13  -4.46c
iter:  20 12:14:54  -117.812937c -7.40c -4.56c

Converged after 20 iterations.

Dipole moment: (-2.807030, 12.193048, 0.020108) |e|*Ang

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

Kinetic:       -197.734551
Potential:      +25.667510
External:        +0.000000
XC:             +58.215278
Entropy (-ST):   -2.184331
Local:           -2.869009
--------------------------
Free energy:   -118.905102
Extrapolated:  -117.812937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38953    1.47929
  0   304     -0.35909    1.35390
  0   305     -0.34123    1.27345
  0   306     -0.30862    1.11698

  1   303     -0.33058    1.22347
  1   304     -0.31255    1.13634
  1   305     -0.30275    1.08797
  1   306     -0.23903    0.77359


Fermi level: -0.28511

No gap

Forces in eV/Ang:
  0 Au   -0.03887   -0.00499   -0.09562
  1 Pd    0.00705   -0.00553    0.04907
  2 Pd    0.02970   -0.03305   -0.05255
  3 Pd   -0.05613    0.06360    0.03485
  4 Pd    0.04096    0.07059   -0.01025
  5 Au   -0.02614   -0.01393   -0.03461
  6 Au   -0.00254   -0.01953    0.06465
  7 Pd   -0.04820    0.01910    0.02292
  8 Au   -0.06904    0.00749    0.11991
  9 Pd   -0.00053   -0.09380   -0.04179
 10 Pd   -0.01588    0.02460    0.01356
 11 Pd    0.00852   -0.01413   -0.04883
 12 Pd    0.00831    0.01853   -0.04440
 13 Au   -0.02164   -0.05467    0.04138
 14 Pd    0.03706   -0.03555    0.01428
 15 Pd   -0.00314   -0.02098    0.02097
 16 Pd    0.09029   -0.01266    0.06248
 17 Au   -0.03321    0.02370    0.10590
 18 Pd   -0.06919    0.02193   -0.02584
 19 Pd    0.01683    0.04819   -0.00220
 20 Au   -0.00461    0.01905   -0.11269
 21 Pd    0.03528   -0.01905   -0.00950
 22 Au   -0.00152   -0.03376   -0.11478
 23 Pd   -0.02020    0.00752   -0.00035
 24 Pd    0.04795    0.04429   -0.10822
 25 Pd   -0.02800    0.05427    0.00679
 26 Pd    0.01011    0.00452    0.03954
 27 Au    0.02571   -0.00392    0.02580
 28 Pd    0.03496    0.12747    0.03742
 29 Pd    0.07294   -0.00985    0.01959
 30 Pd   -0.00169   -0.06344    0.02191
 31 Pd    0.00798    0.02381   -0.01756
 32 Pd   -0.00363    0.02131   -0.00381
 33 Pd   -0.00050   -0.02374    0.03453
 34 Pd    0.00889   -0.03944   -0.01501
 35 Pd   -0.02925   -0.01617    0.00040
 36 Pd    0.00452   -0.02576   -0.03888
 37 Pd   -0.08137   -0.03163   -0.00690
 38 Pd    0.02443   -0.09117   -0.02300
 39 Pd    0.06202    0.01168    0.01394
 40 Pd   -0.00693    0.05312    0.07282

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.998480   -0.022123    9.926386    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.008429    1.991472   10.017650    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.967271    1.998050   11.983194    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003853   -0.022053   11.985133    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.970227   -0.032287   13.993823    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994804    1.976050   13.989718    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.958120    2.002579   16.034898    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.001956   -0.039464   16.054774    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.970018   -0.029298   18.125259    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.003679    1.953105   18.072323    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.968257    4.030911   10.010920    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.008812    6.029169    9.998785    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972608    6.023242   12.002542    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.997439    4.029613   11.976369    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.951526    4.039106   13.997290    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993666    6.048232   13.998824    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.972831    6.027038   16.018734    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.999043    4.058114   16.048150    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.924590    4.034494   18.059857    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.010046    6.068056   18.056853    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.991680    4.017696   19.905601    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.989773   -0.024150   10.029021    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.964745    2.017618    9.922168    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.016567    1.996075   11.986315    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978297   -0.010254   12.000099    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.017858   -0.032046   13.997347    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.980513    2.005260   13.971118    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.027196    1.998028   16.040536    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.978898   -0.022741   16.010020    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.017674   -0.032461   18.019328    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.973629    1.999009   18.053859    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.017248    4.031761   10.007529    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.965641    6.003750   10.037015    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.015382    6.025215   12.003027    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.978369    4.024800   11.999856    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.041887    4.041634   13.996005    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982199    6.016423   14.009819    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.015388    6.028739   16.018005    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.978321    4.039355   16.047467    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.061136    4.033353   18.061633    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.966999    6.016498   17.999852    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:16:19  -118.342501  -2.51
iter:   2 12:17:15  -118.269566  -2.59  -2.34
iter:   3 12:18:11  -118.040579c -3.34  -2.47
iter:   4 12:19:08  -117.867041  -3.86  -2.55
iter:   5 12:20:04  -117.844964c -4.52  -2.91
iter:   6 12:21:01  -117.840623c -4.50  -3.21
iter:   7 12:21:57  -117.839412c -4.81  -3.35
iter:   8 12:22:54  -117.839263c -5.37  -3.52
iter:   9 12:23:50  -117.839134c -5.36  -3.58
iter:  10 12:24:46  -117.842978c -5.50  -3.68
iter:  11 12:25:44  -117.839160c -5.67  -3.44
iter:  12 12:26:40  -117.839306c -6.20  -3.91
iter:  13 12:27:38  -117.839199c -6.11  -3.98
iter:  14 12:28:34  -117.839065c -6.42  -4.15c
iter:  15 12:29:31  -117.838977c -6.52  -4.29c
iter:  16 12:30:28  -117.838770c -6.69  -4.33c
iter:  17 12:31:25  -117.838964c -7.10  -4.18c
iter:  18 12:32:22  -117.838898c -7.42c -4.42c

Converged after 18 iterations.

Dipole moment: (-2.456126, 11.935633, 0.017239) |e|*Ang

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

Kinetic:       -200.178344
Potential:      +27.674087
External:        +0.000000
XC:             +58.609521
Entropy (-ST):   -2.180819
Local:           -2.853753
--------------------------
Free energy:   -118.929308
Extrapolated:  -117.838898

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39413    1.47953
  0   304     -0.36143    1.34421
  0   305     -0.34465    1.26824
  0   306     -0.31113    1.10696

  1   303     -0.33624    1.22881
  1   304     -0.31860    1.14371
  1   305     -0.30801    1.09149
  1   306     -0.24428    0.77690


Fermi level: -0.28966

No gap

Forces in eV/Ang:
  0 Au   -0.00188   -0.00224   -0.07383
  1 Pd    0.00218    0.00619    0.00610
  2 Pd    0.00797    0.00404   -0.02636
  3 Pd   -0.01885    0.01954    0.01184
  4 Pd    0.00359    0.02668    0.00539
  5 Au   -0.01768    0.00105   -0.00643
  6 Au    0.01204    0.00116    0.05393
  7 Pd   -0.00869    0.02183   -0.00527
  8 Au   -0.04061    0.01132    0.07015
  9 Pd    0.00677   -0.04284   -0.03346
 10 Pd    0.01232    0.00341   -0.00111
 11 Pd    0.00187   -0.02827   -0.00628
 12 Pd    0.03115   -0.00262   -0.00784
 13 Au   -0.02686   -0.00748   -0.01422
 14 Pd    0.02342   -0.02577    0.01219
 15 Pd   -0.01857   -0.01538    0.02661
 16 Pd    0.00886    0.00614    0.02813
 17 Au   -0.02384   -0.01146    0.09694
 18 Pd   -0.02935   -0.00064   -0.03116
 19 Pd    0.00585    0.03185   -0.02204
 20 Au   -0.00979   -0.00320   -0.02939
 21 Pd    0.00875   -0.00601   -0.01949
 22 Au   -0.00898   -0.00592   -0.06400
 23 Pd    0.00650   -0.00368   -0.00116
 24 Pd    0.00367    0.03479   -0.01435
 25 Pd   -0.00155    0.03898    0.00178
 26 Pd    0.02236   -0.00342    0.02267
 27 Au    0.00044   -0.01840    0.03874
 28 Pd    0.00031    0.01635    0.00395
 29 Pd    0.04715    0.02154    0.00148
 30 Pd   -0.01137   -0.03559    0.02033
 31 Pd   -0.02028   -0.00050   -0.01116
 32 Pd   -0.00281    0.01158   -0.04369
 33 Pd   -0.02833    0.00829    0.02485
 34 Pd    0.02160   -0.05378    0.00406
 35 Pd   -0.03005   -0.03341    0.02010
 36 Pd    0.03067    0.02118    0.00747
 37 Pd   -0.00124    0.00898   -0.00838
 38 Pd    0.02247   -0.02138   -0.03282
 39 Pd    0.02275   -0.01435   -0.02581
 40 Pd   -0.00263    0.03551    0.03144

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.997146   -0.024998    9.903165    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.010682    1.990002   10.022264    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.965735    1.995624   11.972407    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998762   -0.020717   11.984021    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.969934   -0.028724   13.993247    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.992031    1.976515   13.991428    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.961061    2.001182   16.046967    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.998020   -0.036903   16.059406    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.958543   -0.030651   18.152884    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.005558    1.935943   18.069292    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.966213    4.034764   10.011985    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.011338    6.026542    9.995102    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976286    6.025644   11.998247    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993700    4.028466   11.975580    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.955264    4.035592   13.999034    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.990947    6.047171   14.000953    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974743    6.030558   16.026566    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.995896    4.056099   16.067847    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.909002    4.038036   18.058936    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.013589    6.082443   18.059208    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.989693    4.019099   19.881961    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.991618   -0.028919   10.028632    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.961809    2.016229    9.898831    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.019734    1.995799   11.983584    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981832   -0.003337   11.990841    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.018810   -0.026967   13.997225    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983530    2.004674   13.971433    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.026065    1.997590   16.046709    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982201   -0.019236   16.011223    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.030194   -0.034358   18.021793    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.971454    1.989957   18.063977    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.017219    4.035333   10.005664    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.963147    6.005067   10.034349    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012195    6.025922   12.007836    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981159    4.015621   11.997545    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.037988    4.037516   13.998780    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.986913    6.019453   14.009944    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.014885    6.029525   16.016404    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981271    4.036266   16.045235    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.075192    4.034322   18.062804    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.964477    6.024389   18.005334    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:33:50  -118.485818  -2.61
iter:   2 12:34:48  -124.813186  -2.16  -2.30
iter:   3 12:35:47  -118.255184  -2.54  -1.86
iter:   4 12:36:46  -117.891572  -3.29  -2.47
iter:   5 12:37:43  -117.864235  -3.94  -2.95
iter:   6 12:38:41  -117.860856c -4.68  -3.06
iter:   7 12:39:39  -117.854509c -4.89  -3.25
iter:   8 12:40:37  -117.853037c -4.90  -3.44
iter:   9 12:41:35  -117.852972c -5.50  -3.59
iter:  10 12:42:32  -117.853494c -5.62  -3.74
iter:  11 12:43:29  -117.852754c -5.89  -3.77
iter:  12 12:44:25  -117.853160c -6.15  -3.88
iter:  13 12:45:22  -117.852827c -6.27  -3.91
iter:  14 12:46:20  -117.852825c -6.62  -4.17c
iter:  15 12:47:18  -117.852585c -6.50  -4.21c
iter:  16 12:48:17  -117.852497c -6.61  -4.37c
iter:  17 12:49:16  -117.852539c -7.44c -4.53c

Converged after 17 iterations.

Dipole moment: (-2.126913, 11.363937, 0.015019) |e|*Ang

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

Kinetic:       -202.464060
Potential:      +29.547621
External:        +0.000000
XC:             +59.008519
Entropy (-ST):   -2.176188
Local:           -2.856525
--------------------------
Free energy:   -118.940633
Extrapolated:  -117.852539

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39980    1.48373
  0   304     -0.36492    1.33946
  0   305     -0.34887    1.26659
  0   306     -0.31369    1.09700

  1   303     -0.34157    1.23239
  1   304     -0.32460    1.15069
  1   305     -0.31264    1.09178
  1   306     -0.24898    0.77753


Fermi level: -0.29423

No gap

Forces in eV/Ang:
  0 Au    0.01384    0.00081   -0.02245
  1 Pd   -0.00089    0.00263   -0.02374
  2 Pd    0.00382   -0.00448   -0.01572
  3 Pd   -0.00417    0.00899   -0.00116
  4 Pd    0.00183    0.01406    0.00899
  5 Au   -0.00794    0.00775   -0.00619
  6 Au   -0.01498   -0.01585    0.02320
  7 Pd    0.00352   -0.00298   -0.01825
  8 Au   -0.00276    0.01203    0.01623
  9 Pd    0.00276   -0.00978    0.01955
 10 Pd    0.00975   -0.00982   -0.02514
 11 Pd   -0.00595   -0.01178    0.00063
 12 Pd   -0.00898    0.00709    0.00068
 13 Au    0.00356   -0.00478   -0.00693
 14 Pd    0.01036   -0.00444    0.01794
 15 Pd   -0.01098   -0.01282    0.04364
 16 Pd   -0.00543    0.01246    0.01043
 17 Au   -0.00158    0.01122    0.03819
 18 Pd   -0.00637   -0.00518   -0.00275
 19 Pd   -0.00000    0.01638   -0.02081
 20 Au   -0.00937   -0.01955    0.00574
 21 Pd   -0.00868    0.00506   -0.01811
 22 Au   -0.00530    0.00533   -0.01741
 23 Pd   -0.00179   -0.00052   -0.00244
 24 Pd    0.00249   -0.00416    0.00286
 25 Pd   -0.00342    0.01659   -0.00003
 26 Pd    0.02016   -0.00431    0.03401
 27 Au    0.01720   -0.01492    0.00329
 28 Pd    0.00218    0.00174   -0.00493
 29 Pd    0.00947    0.02333    0.00655
 30 Pd   -0.00567   -0.00481    0.00854
 31 Pd   -0.01775   -0.01244    0.00281
 32 Pd    0.00041   -0.00190   -0.01747
 33 Pd    0.00883   -0.00254    0.02084
 34 Pd   -0.00051    0.00681    0.01006
 35 Pd   -0.00971   -0.00915    0.01609
 36 Pd    0.01128   -0.00303   -0.01402
 37 Pd    0.00743    0.00513   -0.01336
 38 Pd    0.00433    0.00538   -0.02435
 39 Pd   -0.00373   -0.01145   -0.02492
 40 Pd   -0.00017    0.00061    0.00837

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.231    15.230   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     84.491    84.491   1.2% |
Hamiltonian:                                12.081     0.080   0.0% |
 Atomic:                                     1.974     0.892   0.0% |
  XC Correction:                             1.082     1.082   0.0% |
 Calculate atomic Hamiltonians:              6.527     6.527   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 3.438     3.438   0.1% |
LCAO initialization:                        83.879     0.494   0.0% |
 LCAO eigensolver:                           8.161     0.002   0.0% |
  Calculate projections:                     0.079     0.079   0.0% |
  DenseAtomicCorrection:                     0.067     0.067   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.479     0.479   0.0% |
  Potential matrix:                          7.469     7.469   0.1% |
  Sum over cells:                            0.052     0.052   0.0% |
 LCAO to grid:                              73.131    73.131   1.1% |
 Set positions (LCAO WFS):                   2.094     0.415   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.171     1.171   0.0% |
  ST tci:                                    0.391     0.391   0.0% |
  mktci:                                     0.113     0.113   0.0% |
PWDescriptor:                                0.564     0.564   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                6565.824   126.541   1.9% ||
 Davidson:                                5728.447  1233.305  18.1% |------|
  Apply H:                                 450.390   441.094   6.5% |--|
   HMM T:                                    9.296     9.296   0.1% |
  Subspace diag:                           940.436     0.032   0.0% |
   calc_h_matrix:                          639.930   186.167   2.7% ||
    Apply H:                               453.763   443.902   6.5% |--|
     HMM T:                                  9.861     9.861   0.1% |
   diagonalize:                             16.157    16.157   0.2% |
   rotate_psi:                             284.318   284.318   4.2% |-|
  calc. matrices:                         2036.172  1147.668  16.9% |------|
   Apply H:                                888.504   870.101  12.8% |----|
    HMM T:                                  18.403    18.403   0.3% |
  diagonalize:                             511.642   511.642   7.5% |--|
  rotate_psi:                              556.504   556.504   8.2% |--|
 Density:                                  416.608     0.006   0.0% |
  Atomic density matrices:                   1.366     1.366   0.0% |
  Mix:                                     163.671   163.671   2.4% ||
  Multipole moments:                         0.114     0.114   0.0% |
  Pseudo density:                          251.452   251.445   3.7% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              271.022     1.284   0.0% |
  Atomic:                                   55.818    33.785   0.5% |
   XC Correction:                           22.033    22.033   0.3% |
  Calculate atomic Hamiltonians:           139.207   139.207   2.0% ||
  Communicate:                               0.080     0.080   0.0% |
  Poisson:                                   1.031     1.031   0.0% |
  XC 3D grid:                               73.602    73.602   1.1% |
 Orthonormalize:                            23.205     0.003   0.0% |
  calc_s_matrix:                             4.067     4.067   0.1% |
  inverse-cholesky:                          0.327     0.327   0.0% |
  projections:                              12.348    12.348   0.2% |
  rotate_psi_s:                              6.461     6.461   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.787    36.787   0.5% |
-------------------------------------------------------------------
Total:                                              6798.891 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 12:49:33 2023
