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

User:   lacmarco@node249.cluster
Date:   Mon Mar 27 10:21:09 2023
Arch:   x86_64
Pid:    70438
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: -8661686.411014

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: 183.55 MiB
  Calculator: 508.25 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: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 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: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 Pd     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 Au     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     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 Pd     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 Au     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 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 10:23:28  -153.676778
iter:   2 10:24:16  -142.964053  -1.27  -1.20
iter:   3 10:25:02  -139.298837  -1.50  -1.27
iter:   4 10:25:49  -187.756148  -0.78  -1.30
iter:   5 10:26:36  -135.495371  -0.78  -1.22
iter:   6 10:27:22  -122.187680  -1.57  -1.68
iter:   7 10:28:09  -120.449181  -2.21  -1.79
iter:   8 10:28:55  -121.936230  -1.74  -1.87
iter:   9 10:29:41  -118.611746  -2.58  -1.85
iter:  10 10:30:27  -118.591708  -2.97  -2.07
iter:  11 10:31:14  -118.506269c -2.95  -2.12
iter:  12 10:32:00  -118.214384  -3.25  -2.14
iter:  13 10:32:46  -118.265696c -2.86  -2.26
iter:  14 10:33:32  -118.108760c -3.50  -2.39
iter:  15 10:34:18  -118.055861c -3.21  -2.57
iter:  16 10:35:04  -118.028958c -3.62  -2.72
iter:  17 10:35:50  -118.026352c -4.17  -2.93
iter:  18 10:36:39  -118.028543c -4.19  -3.03
iter:  19 10:37:19  -118.019925c -4.75  -3.02
iter:  20 10:38:00  -118.020212c -5.07  -3.31
iter:  21 10:38:40  -118.019794c -5.40  -3.41
iter:  22 10:39:21  -118.019951c -5.53  -3.56
iter:  23 10:40:02  -118.019615c -5.61  -3.60
iter:  24 10:40:42  -118.019679c -5.94  -3.71
iter:  25 10:41:23  -118.019469c -6.05  -3.77
iter:  26 10:42:03  -118.019168c -6.01  -3.79
iter:  27 10:42:45  -118.019119c -6.54  -4.10c
iter:  28 10:43:25  -118.019135c -6.89  -4.15c
iter:  29 10:44:06  -118.019223c -6.53  -4.23c
iter:  30 10:44:47  -118.019241c -7.24  -4.36c
iter:  31 10:45:34  -118.019275c -7.14  -4.24c
iter:  32 10:46:31  -118.019252c -7.19  -4.42c
iter:  33 10:47:25  -118.019248c -7.55c -4.63c

Converged after 33 iterations.

Dipole moment: (-4.676047, 0.143293, 0.013924) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -192.017680
Potential:      +16.515306
External:        +0.000000
XC:             +61.673261
Entropy (-ST):   -2.277746
Local:           -3.051262
--------------------------
Free energy:   -119.158121
Extrapolated:  -118.019248

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.38887    1.43009
  0   307     -0.36582    1.33168
  0   308     -0.30994    1.06527
  0   309     -0.30543    1.04274

  1   306     -0.32459    1.13770
  1   307     -0.31341    1.08249
  1   308     -0.30126    1.02191
  1   309     -0.22213    0.64276


Fermi level: -0.29687

No gap

Forces in eV/Ang:
  0 Au    0.17868   -0.00900   -0.48114
  1 Pd    0.08711    0.07690    0.19215
  2 Pd    0.12025    0.29081    0.07603
  3 Pd    0.03912    0.11443   -0.20950
  4 Pd    0.13645    0.26870    0.13611
  5 Pd   -0.13053    0.15203    0.01919
  6 Pd   -0.04269   -0.03889    0.00513
  7 Pd   -0.27403    0.12163    0.32453
  8 Pd    0.08102    0.09423   -0.20485
  9 Pd   -0.08259   -0.06736   -0.01768
 10 Pd   -0.01000    0.00542    0.27186
 11 Pd    0.08976   -0.07860    0.13994
 12 Pd    0.12590   -0.29868   -0.20091
 13 Pd    0.00867   -0.11226   -0.23206
 14 Pd    0.02121   -0.26305    0.01860
 15 Au   -0.18060   -0.17834   -0.00377
 16 Pd    0.11457    0.04063    0.14929
 17 Pd    0.01007   -0.12698    0.07630
 18 Pd   -0.05294   -0.08638   -0.02129
 19 Pd   -0.09066    0.04221    0.03497
 20 Au    0.01002    0.00529   -0.57125
 21 Pd   -0.13535   -0.00150    0.08539
 22 Pd   -0.08233    0.20489    0.05874
 23 Pd   -0.12343    0.26387   -0.18216
 24 Au   -0.04864    0.16433   -0.30889
 25 Au   -0.17992    0.35312    0.14529
 26 Pd    0.12119    0.26054    0.11393
 27 Pd    0.04068    0.24878    0.01438
 28 Pd    0.26510    0.26698    0.10050
 29 Au   -0.10588    0.11518    0.34297
 30 Pd    0.09797    0.07588   -0.22025
 31 Pd    0.00687    0.00104    0.23727
 32 Pd   -0.08216   -0.21027    0.01087
 33 Pd   -0.13311   -0.25406   -0.46403
 34 Pd   -0.00440   -0.11239   -0.18931
 35 Pd   -0.01490   -0.28972   -0.07076
 36 Au    0.17876   -0.35453    0.15339
 37 Pd   -0.10696   -0.23198    0.16213
 38 Pd    0.00084   -0.26871    0.18136
 39 Pd    0.03795   -0.08785    0.00290
 40 Au    0.12024   -0.09726    0.33105

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.006078   -0.000900    9.951886    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002368    2.013137   10.019215    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000235    2.034529   12.013051    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997569    0.011443   11.984497    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001854    0.026870   14.024507    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980604    2.020650   14.012814    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983941    2.001559   16.016856    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.966254    0.012163   16.048796    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996311    0.009423   18.001305    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985398    1.998711   18.020022    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987210    4.011437   10.027186    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002633    6.008483   10.013994    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000799    5.986475   11.985357    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994524    3.999669   11.982241    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990331    3.984590   14.012755    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.975597    5.998509   14.010518    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999667    6.020405   16.031272    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994664    3.998197   16.023972    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.982916    4.002257   18.019661    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984591    6.020564   18.025287    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994659    4.011424   19.970113    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.985569   -0.000150   10.008539    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974529    2.025937   10.005874    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.986761    2.031835   11.987232    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.977898    0.016433   11.974559    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981113    0.035312   14.025424    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.994881    2.031501   14.022289    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003172    2.030326   16.017781    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.009272    0.026698   16.026393    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.988517    0.011518   18.056088    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.992559    2.013035   17.999765    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999791    4.010999   10.023727    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974545    5.995316   10.001087    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.985793    5.990937   11.959045    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982322    3.999656   11.986517    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997615    3.981923   14.003819    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.000638    5.980890   14.026235    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988409    5.993145   16.032556    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982846    3.984025   16.034479    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.002900    4.002111   18.022081    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.994786    6.006617   18.054895    ( 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 10:48:54  -123.177293  -1.42
iter:   2 10:49:56  -119.982364  -1.86  -1.90
iter:   3 10:50:52  -121.915251  -2.30  -2.11
iter:   4 10:51:42  -119.761138  -2.50  -1.92
iter:   5 10:52:31  -118.428661  -3.03  -2.07
iter:   6 10:53:20  -118.286152  -3.31  -2.52
iter:   7 10:54:09  -118.238293c -3.51  -2.69
iter:   8 10:54:58  -118.226994c -3.64  -2.83
iter:   9 10:55:47  -118.223689c -4.32  -2.97
iter:  10 10:56:36  -118.221321c -4.68  -3.04
iter:  11 10:57:26  -118.218718c -4.53  -3.11
iter:  12 10:58:15  -118.219644c -4.96  -3.27
iter:  13 10:59:04  -118.219263c -5.17  -3.33
iter:  14 10:59:53  -118.217965c -5.29  -3.45
iter:  15 11:00:43  -118.217656c -5.20  -3.64
iter:  16 11:01:31  -118.217132c -5.52  -3.69
iter:  17 11:02:21  -118.217041c -6.08  -3.75
iter:  18 11:03:10  -118.216847c -6.19  -3.87
iter:  19 11:03:59  -118.216833c -6.54  -3.96
iter:  20 11:04:48  -118.216763c -6.29  -4.08c
iter:  21 11:05:37  -118.216768c -6.72  -4.25c
iter:  22 11:06:26  -118.216811c -7.06  -4.28c
iter:  23 11:07:15  -118.216839c -7.14  -4.40c
iter:  24 11:08:06  -118.216927c -6.93  -4.47c
iter:  25 11:08:56  -118.216888c -7.59c -4.57c

Converged after 25 iterations.

Dipole moment: (-4.748820, -6.648997, 0.019475) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -195.383162
Potential:      +19.488008
External:        +0.000000
XC:             +61.901430
Entropy (-ST):   -2.297723
Local:           -3.074302
--------------------------
Free energy:   -119.365750
Extrapolated:  -118.216888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.37681    1.38320
  0   307     -0.35747    1.29782
  0   308     -0.31333    1.08620
  0   309     -0.30142    1.02684

  1   306     -0.32780    1.15746
  1   307     -0.31790    1.10884
  1   308     -0.30225    1.03099
  1   309     -0.22763    0.67065


Fermi level: -0.29605

No gap

Forces in eV/Ang:
  0 Au    0.05075    0.01592   -0.23016
  1 Pd    0.00841    0.04088   -0.00106
  2 Pd    0.00087   -0.05219   -0.05090
  3 Pd   -0.04472   -0.00275   -0.00120
  4 Pd   -0.01067    0.01834   -0.11809
  5 Pd   -0.03088    0.05247    0.02453
  6 Pd    0.04987    0.07488    0.02196
  7 Pd    0.04778    0.02042    0.08740
  8 Pd   -0.00783    0.05769    0.00817
  9 Pd   -0.04730   -0.06230   -0.00134
 10 Pd   -0.00253   -0.02818    0.03609
 11 Pd    0.00862   -0.04309   -0.02502
 12 Pd   -0.03378    0.05509   -0.04759
 13 Pd    0.01119   -0.00684   -0.01028
 14 Pd    0.03444   -0.05372    0.06751
 15 Au    0.05100    0.00845   -0.04260
 16 Pd   -0.01426   -0.05405    0.06986
 17 Pd   -0.03172   -0.04863    0.07052
 18 Pd   -0.06990   -0.06336   -0.03311
 19 Pd   -0.03778    0.07128    0.00725
 20 Au    0.00682   -0.00215   -0.29409
 21 Pd   -0.08029    0.02685   -0.01074
 22 Pd    0.00904    0.09379   -0.03968
 23 Pd   -0.00669    0.02207    0.00915
 24 Au    0.06229   -0.04380    0.04934
 25 Au    0.02589   -0.07355    0.03392
 26 Pd    0.00812    0.00842   -0.07006
 27 Pd   -0.04012    0.00349    0.07881
 28 Pd   -0.06717   -0.05379    0.02466
 29 Au    0.02670    0.02972    0.11666
 30 Pd    0.04365    0.00532   -0.02292
 31 Pd    0.00059   -0.03258   -0.04455
 32 Pd    0.00964   -0.07733   -0.02615
 33 Pd    0.01923    0.02082    0.10128
 34 Pd   -0.00914   -0.00962    0.01305
 35 Pd   -0.03170   -0.01421   -0.07466
 36 Au   -0.05700    0.07146   -0.02894
 37 Pd    0.02290    0.03692    0.04867
 38 Pd    0.03283    0.02301    0.12883
 39 Pd    0.08155   -0.04973    0.02349
 40 Au    0.01844    0.01419    0.13931

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.013783    0.000728    9.920938    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.004343    2.018531   10.021432    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.001789    2.032363   12.008420    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993165    0.012531   11.981824    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002346    0.032131   14.013274    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.975652    2.028220   14.015723    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988864    2.009257   16.019313    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.968142    0.015866   16.062269    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996440    0.016860   17.999711    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979235    1.991097   18.019662    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986813    4.008429   10.034422    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.004662    6.002828   10.012963    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998642    5.988861   11.977727    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995849    3.997561   11.978305    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.994345    3.975538   14.020346    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.978970    5.997267   14.005824    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999501    6.015001   16.040705    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991325    3.991351   16.032592    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.974647    3.994296   18.015791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.979369    6.028853   18.026502    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.995525    4.011254   19.931096    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.975167    0.002762   10.008404    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974516    2.038656   10.002257    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.984534    2.037444   11.986020    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.984104    0.013648   11.976193    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981754    0.031572   14.030887    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.997238    2.035581   14.016027    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999289    2.033725   16.026553    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.005161    0.024069   16.030303    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.990145    0.016159   18.072977    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.998510    2.014537   17.994593    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999939    4.007457   10.021745    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974600    5.984328    9.998366    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.986277    5.990125   11.964465    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981271    3.997243   11.985644    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.993975    3.976857   13.994815    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.996588    5.984385   14.024938    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.989610    5.994359   16.039833    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.986438    3.983274   16.050735    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.012258    3.995619   18.024679    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.998256    6.006985   18.074111    ( 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 11:10:10  -119.600751  -2.43
iter:   2 11:11:01  -135.321685  -1.78  -2.13
iter:   3 11:11:51  -119.364237  -2.25  -1.64
iter:   4 11:12:42  -118.306205  -2.83  -2.28
iter:   5 11:13:32  -118.265962  -3.65  -2.86
iter:   6 11:14:23  -118.269695c -4.29  -3.01
iter:   7 11:15:10  -118.252887c -4.74  -2.99
iter:   8 11:15:57  -118.249392c -4.59  -3.25
iter:   9 11:16:44  -118.248980c -5.04  -3.47
iter:  10 11:17:31  -118.248935c -5.57  -3.58
iter:  11 11:18:18  -118.248929c -5.56  -3.69
iter:  12 11:19:04  -118.249136c -6.03  -3.80
iter:  13 11:19:52  -118.249385c -6.04  -3.76
iter:  14 11:20:38  -118.249029c -6.18  -3.79
iter:  15 11:21:24  -118.248919c -6.29  -4.02c
iter:  16 11:22:11  -118.248719c -6.38  -4.13c
iter:  17 11:22:57  -118.248689c -6.86  -4.24c
iter:  18 11:23:43  -118.248684c -7.06  -4.30c
iter:  19 11:24:29  -118.248627c -7.21  -4.36c
iter:  20 11:25:16  -118.248632c -6.98  -4.33c
iter:  21 11:26:03  -118.248640c -7.55c -4.68c

Converged after 21 iterations.

Dipole moment: (-4.661152, -7.435838, 0.020267) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -196.687818
Potential:      +20.533509
External:        +0.000000
XC:             +62.111258
Entropy (-ST):   -2.298385
Local:           -3.056397
--------------------------
Free energy:   -119.397832
Extrapolated:  -118.248640

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.37632    1.37681
  0   307     -0.35543    1.28386
  0   308     -0.31695    1.09918
  0   309     -0.30203    1.02490

  1   306     -0.33081    1.16720
  1   307     -0.32106    1.11948
  1   308     -0.30372    1.03331
  1   309     -0.22958    0.67487


Fermi level: -0.29705

No gap

Forces in eV/Ang:
  0 Au   -0.00205    0.01127   -0.12299
  1 Pd   -0.00483    0.02065   -0.02674
  2 Pd   -0.01329   -0.05498   -0.06562
  3 Pd   -0.02239   -0.00435    0.00076
  4 Pd    0.01234   -0.02892    0.00885
  5 Pd    0.03335   -0.03734    0.00896
  6 Pd   -0.01166   -0.03610   -0.02688
  7 Pd    0.02789   -0.02454   -0.03092
  8 Pd   -0.04199    0.02995    0.01720
  9 Pd   -0.01551   -0.06515    0.01054
 10 Pd    0.00743   -0.01729    0.00232
 11 Pd    0.00940   -0.02860   -0.01507
 12 Pd   -0.01596    0.03989   -0.00991
 13 Pd   -0.02222    0.02764    0.01644
 14 Pd   -0.01655    0.06675    0.00771
 15 Au   -0.01811    0.01051    0.03395
 16 Pd   -0.01841    0.00854   -0.02102
 17 Pd    0.03025    0.04385    0.04377
 18 Pd   -0.05762   -0.02207    0.00240
 19 Pd   -0.00757    0.07090   -0.02452
 20 Au   -0.00049   -0.00062   -0.12761
 21 Pd   -0.01381    0.01262    0.03157
 22 Pd    0.01248    0.00118   -0.01082
 23 Pd    0.02045   -0.07516    0.02699
 24 Au    0.01847   -0.00041   -0.08302
 25 Au   -0.01418    0.01685    0.00864
 26 Pd   -0.03035   -0.01570    0.00391
 27 Pd    0.00184   -0.02677    0.00558
 28 Pd   -0.02118   -0.03306    0.00809
 29 Au    0.04540    0.00653    0.08605
 30 Pd    0.02051   -0.04201    0.01926
 31 Pd   -0.00462    0.00058   -0.04671
 32 Pd   -0.00197   -0.01293   -0.00469
 33 Pd    0.02341    0.03998    0.03180
 34 Pd    0.01545    0.02180    0.04873
 35 Pd    0.00885    0.01808    0.03316
 36 Au    0.01518   -0.01705    0.02370
 37 Pd    0.01342    0.00165    0.05227
 38 Pd   -0.02517    0.06316   -0.02031
 39 Pd    0.07621   -0.00983   -0.00449
 40 Au   -0.00048    0.04060    0.09800

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.017675    0.002918    9.888741    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.004940    2.024008   10.019648    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.001208    2.025281   11.997909    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.988386    0.012916   11.979852    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004797    0.031727   14.010074    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.977373    2.027212   14.018291    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989296    2.007659   16.016822    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.971545    0.014734   16.065465    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991218    0.024559   18.000437    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.974083    1.978720   18.020839    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987590    4.004807   10.039088    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.007200    5.996163   10.011085    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.996086    5.993987   11.972173    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993497    3.999853   11.977779    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.993994    3.979356   14.024812    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.977267    5.997368   14.008281    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997451    6.013929   16.042695    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993944    3.993657   16.042588    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.963050    3.987455   18.014311    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.975662    6.042191   18.023904    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.995885    4.011117   19.894330    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.968143    0.005732   10.012935    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.975831    2.045307    9.999459    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.985763    2.030980   11.988324    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.989112    0.013062   11.964483    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.979373    0.033678   14.035078    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.994731    2.036391   14.014269    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997991    2.032702   16.031239    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.001636    0.019615   16.033542    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.996494    0.019574   18.093425    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.004304    2.009898   17.993947    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999415    4.005973   10.015624    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974011    5.976844    9.996582    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.989059    5.994039   11.969144    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982857    3.998617   11.990977    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.993488    3.975806   13.994974    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.997592    5.982137   14.028191    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.991482    5.994129   16.050739    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984659    3.990258   16.055973    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.026761    3.991060   18.025239    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.000237    6.012171   18.097137    ( 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 11:27:14  -119.085170  -2.65
iter:   2 11:28:01  -131.330746  -1.95  -2.24
iter:   3 11:28:48  -119.046749  -2.44  -1.70
iter:   4 11:29:35  -118.302557  -3.03  -2.36
iter:   5 11:30:22  -118.276313  -3.87  -2.98
iter:   6 11:31:09  -118.277919c -4.48  -3.20
iter:   7 11:31:56  -118.270681c -4.99  -3.18
iter:   8 11:32:43  -118.268912c -4.90  -3.38
iter:   9 11:33:33  -118.268620c -5.40  -3.58
iter:  10 11:34:21  -118.268639c -5.77  -3.68
iter:  11 11:35:09  -118.268610c -5.63  -3.81
iter:  12 11:35:58  -118.269453c -5.98  -3.91
iter:  13 11:36:52  -118.268729c -5.95  -3.62
iter:  14 11:37:43  -118.268436c -6.31  -3.93
iter:  15 11:38:29  -118.268335c -6.54  -4.21c
iter:  16 11:39:16  -118.268256c -6.81  -4.41c
iter:  17 11:40:02  -118.268241c -7.16  -4.59c
iter:  18 11:40:48  -118.268224c -7.30  -4.66c
iter:  19 11:41:36  -118.268211c -7.63c -4.79c

Converged after 19 iterations.

Dipole moment: (-4.414280, -7.976394, 0.018214) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -198.414932
Potential:      +21.949588
External:        +0.000000
XC:             +62.392155
Entropy (-ST):   -2.295212
Local:           -3.047417
--------------------------
Free energy:   -119.415817
Extrapolated:  -118.268211

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.38023    1.37756
  0   307     -0.35721    1.27488
  0   308     -0.32212    1.10625
  0   309     -0.30557    1.02392

  1   306     -0.33586    1.17360
  1   307     -0.32634    1.12711
  1   308     -0.30735    1.03284
  1   309     -0.23220    0.66994


Fermi level: -0.30078

No gap

Forces in eV/Ang:
  0 Au   -0.00135   -0.01030   -0.05065
  1 Pd    0.00310    0.00733   -0.02777
  2 Pd   -0.00455   -0.01969    0.00021
  3 Pd   -0.02335   -0.01625   -0.01729
  4 Pd   -0.02194   -0.01851    0.02741
  5 Pd   -0.00135   -0.00415   -0.00349
  6 Pd   -0.02308   -0.02561   -0.03965
  7 Pd    0.01619   -0.02188   -0.02530
  8 Pd   -0.03374   -0.00211    0.02122
  9 Pd    0.00577   -0.04800   -0.01327
 10 Pd    0.00054    0.00232   -0.02220
 11 Pd    0.00258   -0.00384   -0.00922
 12 Pd    0.00269    0.03654   -0.00852
 13 Pd    0.00253    0.00580    0.03969
 14 Pd    0.00105    0.00879   -0.01737
 15 Au    0.00372    0.00600    0.03248
 16 Pd   -0.02571    0.02823    0.01345
 17 Pd    0.01668    0.02331    0.03453
 18 Pd   -0.04200    0.00439   -0.01180
 19 Pd   -0.00619    0.05764   -0.02191
 20 Au   -0.00112    0.00491   -0.00318
 21 Pd    0.00035    0.00046    0.00750
 22 Pd   -0.00326   -0.00779   -0.01529
 23 Pd    0.00943   -0.01665    0.00564
 24 Au    0.01096   -0.00817   -0.04212
 25 Au    0.02273   -0.02236   -0.01679
 26 Pd    0.00116   -0.03227    0.01946
 27 Pd    0.01803   -0.02905    0.01343
 28 Pd   -0.01345   -0.02265   -0.00369
 29 Au    0.02684    0.00307    0.04584
 30 Pd    0.00201   -0.03271    0.02687
 31 Pd    0.00296    0.00215    0.00190
 32 Pd   -0.00458    0.00091   -0.01096
 33 Pd    0.00701    0.01568    0.01260
 34 Pd   -0.00269    0.00338    0.01888
 35 Pd   -0.00454    0.02547    0.04304
 36 Au   -0.00620    0.03658    0.00215
 37 Pd    0.01667    0.02418    0.03384
 38 Pd   -0.01632    0.01787   -0.03097
 39 Pd    0.05725   -0.00623   -0.00547
 40 Au    0.01172    0.03237    0.05375

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.020807    0.002409    9.861576    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.006219    2.028441   10.015396    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000815    2.019643   11.993249    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982091    0.010919   11.975438    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002584    0.030218   14.011215    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976545    2.028003   14.019316    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986712    2.004492   16.010117    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.975239    0.011826   16.065986    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.984108    0.028767   18.003361    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.971682    1.964844   18.019063    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987863    4.003231   10.039281    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.009131    5.991786   10.008982    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.995366    6.001602   11.966833    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993312    4.000983   11.982642    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.994884    3.979830   14.025287    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.977567    5.997767   14.013386    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992796    6.016990   16.047763    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996902    3.996582   16.053665    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.950309    3.983837   18.011064    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.972075    6.058042   18.019777    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.996035    4.011822   19.871194    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.963228    0.007494   10.015941    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.975642    2.049507    9.995373    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987029    2.027581   11.989481    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.993875    0.011295   11.953204    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981884    0.030823   14.035351    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.994694    2.032893   14.015651    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999661    2.028875   16.036913    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.997864    0.014343   16.035141    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.003236    0.022488   18.112356    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.008164    2.003436   17.996504    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999733    4.005047   10.013704    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.972922    5.971586    9.993649    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.991049    5.997331   11.973097    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982797    3.998961   11.995414    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.991820    3.977881   13.999900    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.996498    5.987143   14.029766    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.994862    5.997687   16.061935    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982140    3.995020   16.056645    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.043191    3.986898   18.025111    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.003763    6.019119   18.118729    ( 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 11:42:46  -118.478405  -2.72
iter:   2 11:43:34  -119.723419  -2.84  -2.57
iter:   3 11:44:22  -118.536293  -3.08  -2.15
iter:   4 11:45:11  -118.286438  -3.93  -2.48
iter:   5 11:45:58  -118.283678c -4.56  -3.24
iter:   6 11:46:44  -118.279236c -4.57  -3.26
iter:   7 11:47:32  -118.279185c -4.97  -3.48
iter:   8 11:48:18  -118.278530c -5.66  -3.55
iter:   9 11:49:02  -118.278527c -5.64  -3.68
iter:  10 11:49:44  -118.279342c -5.66  -3.74
iter:  11 11:50:25  -118.278353c -6.15  -3.65
iter:  12 11:51:07  -118.278284c -6.44  -4.02c
iter:  13 11:51:48  -118.278151c -6.38  -4.12c
iter:  14 11:52:30  -118.278052c -6.65  -4.35c
iter:  15 11:53:11  -118.278024c -6.88  -4.54c
iter:  16 11:53:53  -118.278006c -7.31  -4.58c
iter:  17 11:54:34  -118.278035c -7.59c -4.53c

Converged after 17 iterations.

Dipole moment: (-4.092886, -7.604513, 0.017429) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -200.310973
Potential:      +23.515264
External:        +0.000000
XC:             +62.709541
Entropy (-ST):   -2.290348
Local:           -3.046693
--------------------------
Free energy:   -119.423209
Extrapolated:  -118.278035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.38521    1.38193
  0   307     -0.36139    1.27586
  0   308     -0.32683    1.10996
  0   309     -0.30865    1.01951

  1   306     -0.34079    1.17827
  1   307     -0.33171    1.13401
  1   308     -0.31079    1.03021
  1   309     -0.23429    0.66158


Fermi level: -0.30475

No gap

Forces in eV/Ang:
  0 Au   -0.00475   -0.00829    0.00531
  1 Pd   -0.00134   -0.00053   -0.00984
  2 Pd   -0.00034    0.00278    0.00799
  3 Pd   -0.00566   -0.00341   -0.00554
  4 Pd   -0.00904   -0.01561    0.01335
  5 Pd    0.01379   -0.01746   -0.00248
  6 Pd   -0.01038   -0.00990   -0.00945
  7 Pd    0.00528    0.00361   -0.03213
  8 Pd   -0.01081   -0.01025    0.00811
  9 Pd    0.00776    0.00613   -0.01618
 10 Pd    0.00259    0.01270   -0.01313
 11 Pd    0.00307   -0.00006   -0.00456
 12 Pd    0.01303   -0.00444    0.00444
 13 Pd    0.00442    0.00126    0.01497
 14 Pd   -0.00891    0.02031   -0.01828
 15 Au   -0.00802    0.00354    0.01878
 16 Pd   -0.02162    0.00954   -0.00323
 17 Pd   -0.00175    0.00294    0.01180
 18 Pd    0.00664    0.01242   -0.01127
 19 Pd    0.00439    0.00352    0.00937
 20 Au    0.00010    0.01054    0.02390
 21 Pd    0.01098   -0.00912   -0.01356
 22 Pd   -0.00324   -0.01773   -0.01034
 23 Pd   -0.00177    0.00578    0.00967
 24 Au    0.00455    0.00978   -0.02188
 25 Au   -0.00320    0.00450   -0.03827
 26 Pd   -0.00813   -0.01899    0.00037
 27 Pd    0.01145   -0.02966   -0.01517
 28 Pd   -0.00925   -0.00183    0.00991
 29 Au    0.00888   -0.00681    0.01026
 30 Pd   -0.00478   -0.01444    0.01179
 31 Pd   -0.00105    0.00914    0.02440
 32 Pd   -0.00617    0.00919   -0.01456
 33 Pd   -0.01093   -0.00880   -0.01331
 34 Pd    0.00054    0.00091    0.00701
 35 Pd    0.00786    0.00884    0.03257
 36 Au    0.00967    0.00128   -0.01910
 37 Pd    0.01813    0.02073    0.02025
 38 Pd    0.00104    0.00101   -0.04100
 39 Pd    0.00625    0.00942    0.00818
 40 Au    0.00233    0.01014    0.01042

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.313    15.312   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     73.657    73.657   1.3% ||
Hamiltonian:                                11.049     0.056   0.0% |
 Atomic:                                     2.154     1.047   0.0% |
  XC Correction:                             1.107     1.107   0.0% |
 Calculate atomic Hamiltonians:              5.627     5.627   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 3.165     3.165   0.1% |
LCAO initialization:                        81.726     0.496   0.0% |
 LCAO eigensolver:                           8.133     0.002   0.0% |
  Calculate projections:                     0.045     0.045   0.0% |
  DenseAtomicCorrection:                     0.050     0.050   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.464     0.464   0.0% |
  Potential matrix:                          7.531     7.531   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              71.357    71.357   1.3% ||
 Set positions (LCAO WFS):                   1.739     0.384   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.931     0.931   0.0% |
  ST tci:                                    0.325     0.325   0.0% |
  mktci:                                     0.097     0.097   0.0% |
PWDescriptor:                                0.601     0.601   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                5402.697   211.583   3.8% |-|
 Davidson:                                4570.178   966.264  17.2% |------|
  Apply H:                                 414.958   406.909   7.2% |--|
   HMM T:                                    8.049     8.049   0.1% |
  Subspace diag:                           779.516     0.032   0.0% |
   calc_h_matrix:                          547.086   133.300   2.4% ||
    Apply H:                               413.786   405.481   7.2% |--|
     HMM T:                                  8.305     8.305   0.1% |
   diagonalize:                             19.153    19.153   0.3% |
   rotate_psi:                             213.246   213.246   3.8% |-|
  calc. matrices:                         1669.045   843.462  15.0% |-----|
   Apply H:                                825.583   809.423  14.4% |-----|
    HMM T:                                  16.159    16.159   0.3% |
  diagonalize:                             352.692   352.692   6.3% |--|
  rotate_psi:                              387.704   387.704   6.9% |--|
 Density:                                  368.749     0.006   0.0% |
  Atomic density matrices:                   1.572     1.572   0.0% |
  Mix:                                     135.855   135.855   2.4% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          231.209   231.203   4.1% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              233.031     1.175   0.0% |
  Atomic:                                   50.156    26.693   0.5% |
   XC Correction:                           23.463    23.463   0.4% |
  Calculate atomic Hamiltonians:           111.500   111.500   2.0% ||
  Communicate:                               0.144     0.144   0.0% |
  Poisson:                                   0.810     0.810   0.0% |
  XC 3D grid:                               69.246    69.246   1.2% |
 Orthonormalize:                            19.155     0.002   0.0% |
  calc_s_matrix:                             3.018     3.018   0.1% |
  inverse-cholesky:                          0.276     0.276   0.0% |
  projections:                              10.759    10.759   0.2% |
  rotate_psi_s:                              5.099     5.099   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.063    32.063   0.6% |
-------------------------------------------------------------------
Total:                                              5617.137 100.0%

Memory usage: 1.03 GiB
Date: Mon Mar 27 11:54:46 2023
