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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 08:53:46 2023
Arch:   x86_64
Pid:    7062
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: -8145073.452994

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: 183.84 MiB
  Calculator: 499.86 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: 430.73 MiB
      Arrays psit_nG: 196.88 MiB
      Eigensolver: 220.13 MiB
      Projections: 2.02 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: 40
Number of atomic orbitals: 459
Number of bands in calculation: 367
Number of valence electrons: 605
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 08:56:27  -151.234594
iter:   2 08:57:21  -146.750853  -1.23  -1.20
iter:   3 08:58:14  -148.995023  -1.53  -1.24
iter:   4 08:59:08  -138.302628  -1.46  -1.23
iter:   5 09:00:02  -128.514252  -0.78  -1.30
iter:   6 09:00:57  -124.230027  -1.21  -1.56
iter:   7 09:01:51  -119.812456  -1.97  -1.76
iter:   8 09:02:51  -117.195270  -1.90  -1.83
iter:   9 09:03:46  -117.717778  -2.28  -1.97
iter:  10 09:04:41  -116.554588  -2.36  -2.00
iter:  11 09:05:38  -116.415380  -3.25  -2.19
iter:  12 09:06:32  -116.275414c -3.34  -2.19
iter:  13 09:07:28  -116.159077c -3.02  -2.26
iter:  14 09:08:23  -116.083704c -2.72  -2.31
iter:  15 09:09:12  -115.964586c -3.53  -2.45
iter:  16 09:10:05  -115.982076c -3.95  -2.63
iter:  17 09:10:58  -115.941808c -3.56  -2.64
iter:  18 09:11:51  -115.927467c -4.25  -2.93
iter:  19 09:12:45  -115.926355c -4.64  -3.23
iter:  20 09:13:39  -115.927213c -5.09  -3.38
iter:  21 09:14:32  -115.925372c -5.24  -3.42
iter:  22 09:15:25  -115.926037c -5.89  -3.56
iter:  23 09:16:18  -115.925182c -5.73  -3.58
iter:  24 09:17:12  -115.925314c -5.97  -3.62
iter:  25 09:18:06  -115.925720c -6.08  -3.79
iter:  26 09:19:00  -115.925685c -6.37  -3.85
iter:  27 09:19:53  -115.925968c -6.49  -3.95
iter:  28 09:21:01  -115.925628c -6.83  -3.97
iter:  29 09:22:00  -115.925918c -6.85  -4.03c
iter:  30 09:22:55  -115.925578c -6.73  -4.00
iter:  31 09:23:49  -115.925524c -7.13  -4.11c
iter:  32 09:24:45  -115.925486c -7.09  -4.16c
iter:  33 09:25:39  -115.925423c -7.01  -4.21c
iter:  34 09:26:33  -115.925672c -7.13  -4.31c
iter:  35 09:27:29  -115.925584c -7.72c -4.61c

Converged after 35 iterations.

Dipole moment: (-3.865436, 0.158607, -0.048471) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -193.684376
Potential:      +18.258896
External:        +0.000000
XC:             +63.774261
Entropy (-ST):   -2.320770
Local:           -3.113979
--------------------------
Free energy:   -117.085969
Extrapolated:  -115.925584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.53634    1.48473
  0   301     -0.51287    1.39004
  0   302     -0.49964    1.33251
  0   303     -0.44879    1.09115

  1   300     -0.45133    1.10373
  1   301     -0.42376    0.96628
  1   302     -0.41649    0.93005
  1   303     -0.39097    0.80486


Fermi level: -0.43051

No gap

Forces in eV/Ang:
  0 Pd   -0.01067    0.00209    0.25161
  1 Pd    0.08451   -0.08396    0.19480
  2 Pd    0.01317   -0.15390    0.06494
  3 Pd    0.01086   -0.00438   -0.06103
  4 Pd   -0.00504    0.11916   -0.17273
  5 Pd   -0.00383    0.00328   -0.01502
  6 Pd    0.15922   -0.14719   -0.20343
  7 Pd   -0.15388    0.24977   -0.09288
  8 Pd    0.15958    0.10780   -0.00386
  9 Pd   -0.00425    0.00393   -0.15878
 10 Au   -0.00302   -0.00199   -0.29522
 11 Pd    0.08304    0.08307    0.20841
 12 Pd    0.00696    0.15822    0.01356
 13 Pd    0.15726    0.00426    0.06037
 14 Pd   -0.01334   -0.13123   -0.16032
 15 Pd   -0.00070   -0.00530   -0.27645
 16 Au    0.21234    0.21547   -0.25204
 17 Pd    0.16221   -0.24917   -0.09616
 18 Au    0.23281   -0.18114    0.52544
 19 Pd   -0.00300   -0.00163    0.09061
 20 Pd    0.00765    0.00125    0.25482
 21 Pd   -0.08619   -0.08765    0.19445
 22 Pd   -0.01133   -0.01195   -0.05581
 23 Pd   -0.00797   -0.00086   -0.06294
 24 Pd    0.01323    0.13011   -0.20766
 25 Pd    0.00501    0.00342   -0.05911
 26 Pd   -0.15746    0.13765   -0.20284
 27 Pd    0.13814    0.25640   -0.31670
 28 Au   -0.22787    0.18125    0.52322
 29 Au    0.00125    0.00050    0.35424
 30 Pd    0.01235   -0.00193    0.25267
 31 Pd   -0.08476    0.08598    0.20477
 32 Pd   -0.00493    0.01033   -0.10678
 33 Pd   -0.15833    0.00031    0.06105
 34 Pd    0.00409   -0.11605   -0.17361
 35 Pd    0.00212   -0.00487   -0.34555
 36 Au   -0.21185   -0.20835   -0.24853
 37 Pd   -0.14622   -0.25581   -0.32049
 38 Pd   -0.16030   -0.10781   -0.00432
 39 Au    0.00059    0.00092    0.69159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987142    0.000209   10.025161    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002108    1.997052   10.019480    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989526    1.990057   12.011941    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994743   -0.000438   11.999345    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987705    0.011916   13.993623    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993274    2.005776   14.009393    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.004131    1.990728   15.996000    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.978269    0.024977   16.007055    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.004168    0.010780   18.021404    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993232    2.005840   18.005912    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987907    4.010696    9.970478    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001961    6.024650   10.020841    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988905    6.032165   12.006803    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.009383    4.011322   12.011485    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986876    3.997772   13.994863    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993587    6.015813   13.983251    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.009444    6.037890   15.991139    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009878    3.985978   16.006727    ( 0.0000,  0.0000,  0.0000)
  18 Au     3.011491    3.992781   18.074334    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993357    6.016180   18.030852    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999869    0.000125   10.025482    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.974143    1.996683   10.019445    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.997972    2.004252   11.999867    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.981965   -0.000086   11.999154    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.000428    0.013011   13.990130    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983262    2.005790   14.004984    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.983359    2.019212   15.996059    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.996576    0.025640   15.984673    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.976318    0.018125   18.074113    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.982887    2.005497   18.057214    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.000340    4.010703   10.025267    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.974286    6.024941   10.020477    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.998612    6.017376   11.994769    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.966928    4.010927   12.011553    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999514    3.999290   13.993534    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982974    6.015856   13.976340    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.977920    5.995508   15.991490    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.968140    3.985314   15.984294    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.983074    4.000114   18.021359    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982821    6.016435   18.090950    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 09:28:56  -139.510375  -1.28
iter:   2 09:29:42  -218.520556  -0.65  -1.54
iter:   3 09:30:22  -125.772866  -1.40  -1.22
iter:   4 09:31:02  -116.744731  -1.86  -1.81
iter:   5 09:31:43  -116.292751  -2.58  -2.29
iter:   6 09:32:23  -116.251278  -3.31  -2.47
iter:   7 09:33:04  -116.279912c -3.39  -2.52
iter:   8 09:33:43  -116.177656c -3.48  -2.53
iter:   9 09:34:22  -116.123983c -3.82  -2.70
iter:  10 09:35:03  -116.121378c -4.38  -3.01
iter:  11 09:35:42  -116.117224c -4.72  -3.09
iter:  12 09:36:22  -116.121938c -4.96  -3.19
iter:  13 09:37:00  -116.116034c -4.59  -3.15
iter:  14 09:37:37  -116.119559c -5.11  -3.43
iter:  15 09:38:13  -116.115707c -5.44  -3.41
iter:  16 09:38:48  -116.114786c -5.28  -3.50
iter:  17 09:39:25  -116.114758c -5.50  -3.73
iter:  18 09:40:01  -116.114351c -6.09  -3.85
iter:  19 09:40:38  -116.114787c -5.93  -3.89
iter:  20 09:41:15  -116.114525c -6.31  -4.06c
iter:  21 09:41:52  -116.114406c -6.70  -4.26c
iter:  22 09:42:29  -116.114628c -7.01  -4.31c
iter:  23 09:43:05  -116.114436c -7.02  -4.27c
iter:  24 09:43:42  -116.114450c -7.24  -4.48c
iter:  25 09:44:18  -116.114399c -7.25  -4.61c
iter:  26 09:44:51  -116.114491c -7.61c -4.68c

Converged after 26 iterations.

Dipole moment: (-4.895694, -4.619590, -0.057340) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -199.549449
Potential:      +23.201077
External:        +0.000000
XC:             +64.544694
Entropy (-ST):   -2.319995
Local:           -3.150816
--------------------------
Free energy:   -117.274488
Extrapolated:  -116.114491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.54313    1.48134
  0   301     -0.52380    1.40374
  0   302     -0.50808    1.33593
  0   303     -0.45109    1.06445

  1   300     -0.45885    1.10295
  1   301     -0.42587    0.93852
  1   302     -0.40441    0.83271
  1   303     -0.40207    0.82139


Fermi level: -0.43818

No gap

Forces in eV/Ang:
  0 Pd   -0.00548    0.01216    0.10953
  1 Pd    0.02420   -0.02362    0.10612
  2 Pd    0.01242    0.05103   -0.04100
  3 Pd    0.02697    0.02360    0.02066
  4 Pd    0.01268    0.03787   -0.16401
  5 Pd    0.00770   -0.00831   -0.14540
  6 Pd   -0.04078    0.08604   -0.00481
  7 Pd    0.12366    0.02683   -0.06490
  8 Pd    0.03637    0.03786   -0.01523
  9 Pd   -0.00120    0.00111   -0.04139
 10 Au   -0.00196   -0.01099   -0.07127
 11 Pd    0.02277    0.02316    0.10914
 12 Pd    0.01092   -0.04928   -0.04609
 13 Pd   -0.04877   -0.02407   -0.03162
 14 Pd    0.01069   -0.01963   -0.09045
 15 Pd    0.00904    0.00931   -0.16220
 16 Au   -0.08664   -0.13708    0.05781
 17 Pd   -0.11308   -0.02775   -0.06304
 18 Au    0.04532   -0.00699    0.10817
 19 Pd   -0.00107   -0.00024   -0.02053
 20 Pd    0.00290    0.01089    0.09937
 21 Pd   -0.02459   -0.02566    0.11110
 22 Pd   -0.01066   -0.02520    0.01373
 23 Pd   -0.02298    0.03042    0.01210
 24 Pd   -0.00911    0.01752   -0.07136
 25 Pd   -0.00834   -0.00769   -0.12851
 26 Pd    0.04113   -0.09596   -0.00955
 27 Pd   -0.12204   -0.02942    0.04867
 28 Au   -0.04465    0.00883    0.10986
 29 Au    0.00077    0.00044    0.11556
 30 Pd    0.00697   -0.01194    0.11078
 31 Pd   -0.02283    0.02479    0.10902
 32 Pd   -0.00962    0.02731    0.00633
 33 Pd    0.04773   -0.03122   -0.04185
 34 Pd   -0.01132   -0.04203   -0.16257
 35 Pd   -0.00974    0.00944   -0.08502
 36 Au    0.08716    0.14809    0.05404
 37 Pd    0.11134    0.02851    0.05305
 38 Pd   -0.03716   -0.03825   -0.01657
 39 Au    0.00060    0.00033    0.10446

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986364    0.001601   10.041306    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.006123    1.993110   10.034365    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991119    1.993384   12.008360    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997927    0.002134   12.000711    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989045    0.017996   13.972605    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994076    2.004897   13.992897    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.002033    1.998075   15.992314    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.989720    0.031843   15.998357    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.010706    0.016683   18.019641    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993032    2.006025   17.998826    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987642    4.009436    9.957937    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005793    6.028525   10.036274    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.990234    6.029102   12.001858    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006361    4.008695   12.008883    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987865    3.993546   13.982265    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994587    6.016773   13.960829    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.003039    6.025891   15.993706    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.999740    3.979018   15.998187    ( 0.0000,  0.0000,  0.0000)
  18 Au     3.020162    3.989196   18.094564    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993191    6.016128   18.029957    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.000312    0.001362   10.040540    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.970059    1.992457   10.034881    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.996604    2.001249   12.000540    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.979271    0.003304   11.999533    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999613    0.016984   13.978934    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982407    2.004983   13.989695    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.985522    2.010608   15.991852    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.985063    0.026318   15.985216    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.967798    0.021918   18.094497    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.982992    2.005555   18.075622    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.001310    4.009337   10.041568    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.970421    6.029044   10.035840    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.997460    6.020591   11.993825    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.969817    4.007439   12.007816    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998311    3.992793   13.972663    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.981918    6.016836   13.961482    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.984391    6.008849   15.993689    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.978332    3.984545   15.985268    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.976438    3.994167   18.019438    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982897    6.016486   18.113336    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 09:45:43  -122.530463  -1.99
iter:   2 09:46:20  -156.319248  -1.24  -1.83
iter:   3 09:46:54  -119.731878  -1.92  -1.45
iter:   4 09:47:30  -116.328496  -2.37  -2.02
iter:   5 09:48:07  -116.193386  -3.12  -2.58
iter:   6 09:48:43  -116.193705c -4.00  -2.83
iter:   7 09:49:20  -116.173363c -4.05  -2.83
iter:   8 09:49:55  -116.172041c -4.11  -3.00
iter:   9 09:50:32  -116.156036c -4.53  -2.99
iter:  10 09:51:08  -116.155377c -5.27  -3.29
iter:  11 09:51:41  -116.152652c -5.07  -3.36
iter:  12 09:52:17  -116.153570c -5.41  -3.49
iter:  13 09:52:51  -116.152352c -5.57  -3.64
iter:  14 09:53:28  -116.152599c -5.69  -3.67
iter:  15 09:54:04  -116.152240c -6.19  -3.93
iter:  16 09:54:41  -116.152460c -6.09  -3.85
iter:  17 09:55:18  -116.152548c -6.24  -4.06c
iter:  18 09:55:54  -116.151898c -6.54  -4.08c
iter:  19 09:56:29  -116.152301c -6.52  -4.09c
iter:  20 09:57:05  -116.152126c -7.04  -4.29c
iter:  21 09:57:42  -116.152194c -7.46c -4.48c

Converged after 21 iterations.

Dipole moment: (-5.074126, -6.260847, -0.062198) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -199.512982
Potential:      +23.117623
External:        +0.000000
XC:             +64.548551
Entropy (-ST):   -2.315719
Local:           -3.147526
--------------------------
Free energy:   -117.310054
Extrapolated:  -116.152194

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.54355    1.47564
  0   301     -0.52476    1.39977
  0   302     -0.51351    1.35148
  0   303     -0.44927    1.04594

  1   300     -0.45761    1.08742
  1   301     -0.42493    0.92440
  1   302     -0.40657    0.83398
  1   303     -0.39736    0.78959


Fermi level: -0.44008

No gap

Forces in eV/Ang:
  0 Pd   -0.00111    0.00858    0.04088
  1 Pd    0.00597   -0.00503    0.02823
  2 Pd    0.00115    0.06109   -0.06532
  3 Pd   -0.00126    0.01048    0.00495
  4 Pd   -0.00858   -0.03762    0.04027
  5 Pd   -0.00265    0.00159   -0.04099
  6 Pd   -0.06611   -0.00347   -0.00736
  7 Pd   -0.01284   -0.05759   -0.06566
  8 Pd    0.00961    0.00541   -0.07430
  9 Pd    0.00019   -0.00031   -0.02708
 10 Au   -0.00066   -0.00609   -0.04375
 11 Pd    0.00378    0.00455    0.04024
 12 Pd   -0.01000   -0.05596   -0.04184
 13 Pd   -0.05705   -0.00976   -0.06332
 14 Pd   -0.00744    0.02230   -0.03307
 15 Pd   -0.00265   -0.00227    0.04020
 16 Au   -0.03526    0.01178   -0.00512
 17 Pd    0.01168    0.05772   -0.07159
 18 Au    0.00375    0.00841    0.05721
 19 Pd    0.00031    0.00021   -0.06789
 20 Pd    0.00026    0.00768    0.01490
 21 Pd   -0.00532   -0.00578    0.03196
 22 Pd   -0.00036   -0.00134    0.00448
 23 Pd    0.00309    0.00340    0.02213
 24 Pd    0.00717   -0.02137   -0.01320
 25 Pd    0.00352    0.00222   -0.01526
 26 Pd    0.06643    0.00397   -0.00229
 27 Pd    0.00109   -0.02742    0.05399
 28 Au   -0.00421   -0.00631    0.06316
 29 Au    0.00030    0.00001    0.03365
 30 Pd    0.00246   -0.00844    0.04156
 31 Pd   -0.00325    0.00559    0.04712
 32 Pd    0.01080   -0.00433    0.02628
 33 Pd    0.05801   -0.00283   -0.04736
 34 Pd    0.00932    0.03589    0.04087
 35 Pd    0.00375   -0.00325    0.01830
 36 Au    0.03529   -0.01458    0.00238
 37 Pd    0.00097    0.02797    0.04902
 38 Pd   -0.01056   -0.00515   -0.07575
 39 Au   -0.00016    0.00037    0.02222

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986022    0.002937   10.050594    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.008006    1.991357   10.041700    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991660    2.000867   12.000047    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998543    0.003943   12.001421    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988328    0.015328   13.971995    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993935    2.004892   13.984242    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.994257    1.998900   15.989978    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.990363    0.027404   15.988347    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.013826    0.019005   18.010477    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992996    2.006043   17.993526    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987493    4.008424    9.949005    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.007372    6.030205   10.045191    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989383    6.022297   11.995840    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.999435    4.006957   12.001017    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987175    3.994800   13.974990    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994503    6.016710   13.959570    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.998069    6.025186   15.992919    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.999288    3.983452   15.987506    ( 0.0000,  0.0000,  0.0000)
  18 Au     3.023307    3.988808   18.107552    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993181    6.016136   18.022038    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.000467    0.002554   10.046530    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.968231    1.990538   10.042782    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.996212    2.000366   12.001051    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.978992    0.004479   12.002032    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.000310    0.015778   13.974175    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982640    2.005070   13.984210    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.993356    2.009524   15.989995    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982974    0.024032   15.990725    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.964649    0.022600   18.108214    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.983056    2.005570   18.084892    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.001859    4.008025   10.050975    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.968891    6.030907   10.045540    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.998452    6.020850   11.996375    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.976823    4.006307   12.001570    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999144    3.995172   13.972153    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982123    6.016663   13.959168    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.989380    6.009554   15.993711    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.980335    3.986876   15.990279    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.973180    3.991866   18.010068    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982898    6.016544   18.123209    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:58:36  -117.061287  -2.73
iter:   2 09:59:20  -127.723537  -2.00  -2.25
iter:   3 10:00:08  -116.585044  -2.55  -1.72
iter:   4 10:00:44  -116.180077  -3.20  -2.43
iter:   5 10:01:20  -116.171977  -3.99  -3.10
iter:   6 10:01:56  -116.169286c -4.82  -3.24
iter:   7 10:02:32  -116.166043c -5.00  -3.32
iter:   8 10:03:08  -116.165207c -5.04  -3.51
iter:   9 10:03:44  -116.163928c -5.62  -3.70
iter:  10 10:04:20  -116.164615c -6.13  -3.82
iter:  11 10:04:56  -116.163745c -5.94  -3.85
iter:  12 10:05:31  -116.164003c -6.04  -3.89
iter:  13 10:06:08  -116.164120c -6.47  -4.08c
iter:  14 10:06:43  -116.164005c -6.69  -4.30c
iter:  15 10:07:32  -116.164055c -6.91  -4.38c
iter:  16 10:08:10  -116.163798c -6.87  -4.42c
iter:  17 10:08:47  -116.163958c -7.37  -4.49c
iter:  18 10:09:22  -116.163902c -7.68c -4.66c

Converged after 18 iterations.

Dipole moment: (-4.948545, -6.161184, -0.065102) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -199.557149
Potential:      +23.199384
External:        +0.000000
XC:             +64.474030
Entropy (-ST):   -2.313625
Local:           -3.123355
--------------------------
Free energy:   -117.320714
Extrapolated:  -116.163902

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.54494    1.47614
  0   301     -0.52610    1.40012
  0   302     -0.51536    1.35408
  0   303     -0.45004    1.04347

  1   300     -0.45681    1.07720
  1   301     -0.42464    0.91667
  1   302     -0.40954    0.84232
  1   303     -0.39791    0.78619


Fermi level: -0.44134

No gap

Forces in eV/Ang:
  0 Pd   -0.00171    0.00017    0.01085
  1 Pd    0.00705   -0.00573   -0.01814
  2 Pd   -0.00693    0.00116   -0.00012
  3 Pd   -0.02401   -0.01224    0.02612
  4 Pd   -0.01544   -0.00733    0.00202
  5 Pd   -0.00876    0.00888    0.01418
  6 Pd   -0.01173    0.01983   -0.01026
  7 Pd    0.01338    0.00104   -0.02694
  8 Pd    0.01059    0.00264   -0.03943
  9 Pd   -0.00087    0.00087   -0.05249
 10 Au   -0.00226    0.00187   -0.06345
 11 Pd    0.00601    0.00588    0.00443
 12 Pd    0.00139   -0.00575    0.00360
 13 Pd   -0.00186    0.01239   -0.00327
 14 Pd   -0.01195    0.00833    0.01126
 15 Pd   -0.00828   -0.01006    0.00797
 16 Au   -0.02547   -0.01428    0.00282
 17 Pd   -0.01837   -0.00128   -0.03112
 18 Au    0.00722    0.00673    0.01166
 19 Pd   -0.00083   -0.00029   -0.04563
 20 Pd    0.00251   -0.00226   -0.00448
 21 Pd   -0.00588   -0.00660   -0.00967
 22 Pd    0.00752    0.02415    0.02950
 23 Pd    0.02342   -0.00218    0.03047
 24 Pd    0.01254   -0.00835    0.01858
 25 Pd    0.01010    0.00847    0.00825
 26 Pd    0.01212   -0.01531   -0.00713
 27 Pd   -0.01319   -0.00498    0.03204
 28 Au   -0.00771   -0.00573    0.01801
 29 Au    0.00101    0.00116    0.01903
 30 Pd    0.00282   -0.00042    0.01101
 31 Pd   -0.00463    0.00659    0.00481
 32 Pd   -0.00101   -0.02208    0.03327
 33 Pd    0.00433    0.00287    0.00081
 34 Pd    0.01533    0.01039    0.00196
 35 Pd    0.00941   -0.00969    0.01159
 36 Au    0.02575    0.00950    0.00667
 37 Pd    0.01869    0.00464    0.02824
 38 Pd   -0.01135   -0.00323   -0.03968
 39 Au    0.00058   -0.00008    0.01412

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.985586    0.003559   10.057061    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.010098    1.989504   10.043190    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991016    2.003826   11.996764    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995628    0.003067   12.005346    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.985969    0.013873   13.970418    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992699    2.006084   13.981876    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989792    2.002237   15.987099    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992983    0.026712   15.980083    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.017163    0.020801   18.001367    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992841    2.006191   17.983454    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987098    4.008219    9.935456    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.009189    6.032044   10.050502    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989354    6.018973   11.993777    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.996612    4.007876   11.997517    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.985281    3.995963   13.972758    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993373    6.015328   13.958329    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.992540    6.022479   15.992788    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996139    3.984104   15.978406    ( 0.0000,  0.0000,  0.0000)
  18 Au     3.026433    3.989090   18.116222    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993046    6.016092   18.012732    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.000918    0.002768   10.049535    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.966317    1.988476   10.045709    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.997014    2.003208   12.005338    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.981987    0.004834   12.007177    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.002301    0.014613   13.973937    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.984098    2.006244   13.982217    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997905    2.006626   15.987703    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.979807    0.022917   15.996837    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.961471    0.022585   18.118056    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.983231    2.005743   18.092807    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.002544    4.007379   10.057520    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.967281    6.032935   10.051189    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.998603    6.018074   12.001777    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.980011    4.006057   11.999182    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.001538    3.996924   13.970614    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983457    6.015294   13.958418    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.994961    6.011689   15.994408    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.984143    3.987955   15.995692    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.969678    3.989991   18.000833    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982986    6.016560   18.131449    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 10:10:17  -116.349085  -3.05
iter:   2 10:10:52  -118.135527  -2.80  -2.61
iter:   3 10:11:29  -116.224552  -3.12  -2.04
iter:   4 10:12:05  -116.175801  -4.32  -2.85
iter:   5 10:12:42  -116.173213c -5.07  -3.25
iter:   6 10:13:18  -116.171342c -5.35  -3.43
iter:   7 10:13:54  -116.170168c -5.43  -3.57
iter:   8 10:14:32  -116.169450c -5.45  -3.78
iter:   9 10:15:08  -116.169442c -6.14  -4.00
iter:  10 10:15:44  -116.169770c -6.14  -4.02c
iter:  11 10:16:19  -116.169111c -6.39  -4.23c
iter:  12 10:16:56  -116.169635c -6.45  -3.89
iter:  13 10:17:32  -116.169535c -6.82  -4.43c
iter:  14 10:18:08  -116.169419c -7.20  -4.56c
iter:  15 10:18:44  -116.169432c -7.39  -4.62c
iter:  16 10:19:21  -116.169467c -7.61c -4.75c

Converged after 16 iterations.

Dipole moment: (-4.789476, -6.051321, -0.066012) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -199.389732
Potential:      +23.066404
External:        +0.000000
XC:             +64.432504
Entropy (-ST):   -2.311410
Local:           -3.122937
--------------------------
Free energy:   -117.325172
Extrapolated:  -116.169467

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.54598    1.47521
  0   301     -0.52744    1.40035
  0   302     -0.51632    1.35266
  0   303     -0.45125    1.04307

  1   300     -0.45692    1.07132
  1   301     -0.42531    0.91362
  1   302     -0.41203    0.84821
  1   303     -0.39946    0.78747


Fermi level: -0.44263

No gap

Forces in eV/Ang:
  0 Pd   -0.00152   -0.00353   -0.00901
  1 Pd    0.00086    0.00012   -0.01320
  2 Pd    0.00276    0.00995    0.00497
  3 Pd    0.00356    0.00063    0.02047
  4 Pd   -0.01090    0.00067    0.02445
  5 Pd   -0.00575    0.00688    0.01496
  6 Pd   -0.00248    0.00227   -0.00441
  7 Pd   -0.00184   -0.00063   -0.01379
  8 Pd    0.00541    0.00160   -0.02249
  9 Pd   -0.00069    0.00058   -0.04640
 10 Au   -0.00155    0.00280   -0.03252
 11 Pd    0.00068   -0.00015   -0.01002
 12 Pd   -0.00058   -0.01179    0.00227
 13 Pd   -0.00970   -0.00039    0.00595
 14 Pd   -0.00946    0.00071    0.00782
 15 Pd   -0.00595   -0.00751    0.02249
 16 Au   -0.00304    0.00320    0.00170
 17 Pd    0.00067    0.00043   -0.01191
 18 Au    0.00291    0.00223   -0.01155
 19 Pd    0.00006   -0.00000   -0.03423
 20 Pd    0.00260   -0.00461    0.01731
 21 Pd    0.00047   -0.00037   -0.01595
 22 Pd   -0.00235   -0.00415    0.01907
 23 Pd   -0.00436   -0.00365    0.01236
 24 Pd    0.01026   -0.00108    0.01009
 25 Pd    0.00647    0.00677    0.02734
 26 Pd    0.00310    0.00063   -0.00724
 27 Pd    0.00367    0.00969    0.01528
 28 Au   -0.00321   -0.00215   -0.00856
 29 Au    0.00056    0.00072    0.00125
 30 Pd    0.00277    0.00301   -0.00918
 31 Pd    0.00045    0.00053   -0.00787
 32 Pd    0.00171    0.00456    0.01592
 33 Pd    0.01160    0.00344   -0.00129
 34 Pd    0.01187    0.00064    0.02427
 35 Pd    0.00649   -0.00703    0.01609
 36 Au    0.00328   -0.00354   -0.00167
 37 Pd   -0.00193   -0.01017    0.01680
 38 Pd   -0.00596   -0.00151   -0.02272
 39 Au   -0.00024    0.00003    0.00637

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    13.839    13.839   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     62.705    62.705   1.2% |
Hamiltonian:                                10.578     0.064   0.0% |
 Atomic:                                     2.002     1.146   0.0% |
  XC Correction:                             0.856     0.856   0.0% |
 Calculate atomic Hamiltonians:              5.429     5.429   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.036     0.036   0.0% |
 XC 3D grid:                                 3.044     3.044   0.1% |
LCAO initialization:                        95.011     0.697   0.0% |
 LCAO eigensolver:                          11.285     0.003   0.0% |
  Calculate projections:                     0.149     0.149   0.0% |
  DenseAtomicCorrection:                     0.094     0.094   0.0% |
  Distribute overlap matrix:                 0.028     0.028   0.0% |
  Orbital Layouts:                           1.082     1.082   0.0% |
  Potential matrix:                          9.822     9.822   0.2% |
  Sum over cells:                            0.106     0.106   0.0% |
 LCAO to grid:                              80.707    80.707   1.6% ||
 Set positions (LCAO WFS):                   2.323     0.432   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.336     1.336   0.0% |
  ST tci:                                    0.402     0.402   0.0% |
  mktci:                                     0.150     0.150   0.0% |
PWDescriptor:                                0.886     0.886   0.0% |
Redistribute:                                0.020     0.020   0.0% |
SCF-cycle:                                4929.645   386.198   7.5% |--|
 Davidson:                                3954.007   834.386  16.2% |-----|
  Apply H:                                 376.574   367.965   7.1% |--|
   HMM T:                                    8.609     8.609   0.2% |
  Subspace diag:                           681.271     0.030   0.0% |
   calc_h_matrix:                          488.281   109.261   2.1% ||
    Apply H:                               379.020   369.567   7.2% |--|
     HMM T:                                  9.453     9.453   0.2% |
   diagonalize:                             16.362    16.362   0.3% |
   rotate_psi:                             176.598   176.598   3.4% ||
  calc. matrices:                         1429.237   679.050  13.2% |----|
   Apply H:                                750.187   732.332  14.2% |-----|
    HMM T:                                  17.856    17.856   0.3% |
  diagonalize:                             316.053   316.053   6.1% |-|
  rotate_psi:                              316.487   316.487   6.1% |-|
 Density:                                  353.870     0.006   0.0% |
  Atomic density matrices:                   1.798     1.798   0.0% |
  Mix:                                     142.805   142.805   2.8% ||
  Multipole moments:                         0.086     0.086   0.0% |
  Pseudo density:                          209.175   209.169   4.1% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              220.032     1.293   0.0% |
  Atomic:                                   43.302    27.348   0.5% |
   XC Correction:                           15.953    15.953   0.3% |
  Calculate atomic Hamiltonians:           115.199   115.199   2.2% ||
  Communicate:                               0.144     0.144   0.0% |
  Poisson:                                   0.844     0.844   0.0% |
  XC 3D grid:                               59.250    59.250   1.2% |
 Orthonormalize:                            15.539     0.003   0.0% |
  calc_s_matrix:                             2.403     2.403   0.0% |
  inverse-cholesky:                          0.218     0.218   0.0% |
  projections:                               8.641     8.641   0.2% |
  rotate_psi_s:                              4.275     4.275   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.129    34.129   0.7% |
-------------------------------------------------------------------
Total:                                              5146.816 100.0%

Memory usage: 1.04 GiB
Date: Mon Mar 27 10:19:33 2023
