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

User:   lacmarco@node059.cluster
Date:   Mon Mar 27 09:56:38 2023
Arch:   x86_64
Pid:    75097
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -9041063.528220

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 35093, 35158
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 40*40*140 grid
  Fine grid: 80*80*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.46 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988210    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993658    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988210    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993658    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988210    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993658    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988210    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993658    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988210    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993658    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988210    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993658    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988210    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993658    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988210    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993658    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988210    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993658    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988210    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993658    6.016344   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993658    4.010896   20.027239    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999106    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     6.999106    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 Pd     6.999106    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999106    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999106    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 Au     6.999106    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999106    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.999106    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999106    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999106    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016344   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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 09:58:46  -151.632143
iter:   2 09:59:30  -143.103544  -1.28  -1.20
iter:   3 10:00:15  -159.316246  -1.40  -1.27
iter:   4 10:01:01  -135.519426  -1.50  -1.21
iter:   5 10:01:46  -124.419335  -0.70  -1.33
iter:   6 10:02:32  -121.121006  -1.72  -1.69
iter:   7 10:03:18  -119.945026  -2.21  -1.79
iter:   8 10:04:03  -118.378095  -2.12  -1.86
iter:   9 10:04:48  -117.939588  -2.48  -1.97
iter:  10 10:05:33  -117.660930  -2.62  -2.05
iter:  11 10:06:18  -117.487145  -2.90  -2.14
iter:  12 10:07:04  -117.398848c -3.09  -2.19
iter:  13 10:07:49  -117.249244c -2.96  -2.25
iter:  14 10:08:34  -117.226550c -3.47  -2.37
iter:  15 10:09:19  -117.215586c -3.08  -2.47
iter:  16 10:10:04  -117.188496c -3.93  -2.61
iter:  17 10:10:51  -117.176394c -3.94  -2.66
iter:  18 10:11:36  -117.182773c -4.18  -2.81
iter:  19 10:12:22  -117.157613c -4.21  -2.73
iter:  20 10:13:09  -117.156310c -4.54  -3.01
iter:  21 10:13:52  -117.153653c -4.70  -3.14
iter:  22 10:14:42  -117.153262c -5.02  -3.47
iter:  23 10:15:35  -117.152752c -5.66  -3.77
iter:  24 10:16:27  -117.153290c -5.99  -3.81
iter:  25 10:17:20  -117.152807c -6.34  -3.90
iter:  26 10:18:13  -117.152771c -6.44  -4.08c
iter:  27 10:19:05  -117.152943c -6.83  -4.14c
iter:  28 10:19:56  -117.152979c -7.17  -4.28c
iter:  29 10:20:49  -117.153112c -7.04  -4.35c
iter:  30 10:21:42  -117.153193c -7.37  -4.50c
iter:  31 10:22:35  -117.153034c -7.62c -4.60c

Converged after 31 iterations.

Dipole moment: (-4.010594, -0.229565, 0.066464) |e|*Ang

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

Kinetic:       -183.612157
Potential:      +14.775271
External:        +0.000000
XC:             +55.644726
Entropy (-ST):   -2.174689
Local:           -2.873530
--------------------------
Free energy:   -118.240378
Extrapolated:  -117.153034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.31836    1.40461
  0   304     -0.28891    1.27470
  0   305     -0.28163    1.24069
  0   306     -0.24914    1.08288

  1   303     -0.30207    1.33435
  1   304     -0.26727    1.17199
  1   305     -0.26219    1.14724
  1   306     -0.22381    0.95644


Fermi level: -0.23253

No gap

Forces in eV/Ang:
  0 Pd    0.00111   -0.12754   -0.14929
  1 Pd    0.03248    0.03088   -0.06191
  2 Au    0.16941    0.32631   -0.33687
  3 Au    0.16279   -0.16127   -0.12668
  4 Pd    0.13776   -0.38715    0.25190
  5 Pd    0.12615    0.01105    0.14051
  6 Au    0.13955   -0.22322    0.11392
  7 Pd    0.12987   -0.12180    0.21976
  8 Pd   -0.02533   -0.14333   -0.14238
  9 Pd    0.21457   -0.19962    0.10674
 10 Pd   -0.00351    0.13615    0.09049
 11 Pd   -0.10435   -0.02150    0.08125
 12 Pd   -0.00831   -0.23129   -0.08041
 13 Pd   -0.14770    0.10635   -0.11618
 14 Pd    0.15356    0.40047   -0.01333
 15 Pd   -0.13466   -0.01450    0.13415
 16 Pd   -0.04998    0.17114   -0.08302
 17 Pd    0.16700    0.11901   -0.03923
 18 Au   -0.29746    0.17276    0.58093
 19 Pd    0.10402    0.23301   -0.04289
 20 Au    0.09765   -0.01368   -0.47455
 21 Pd   -0.00094    0.00640   -0.05147
 22 Pd   -0.04053    0.04196   -0.09817
 23 Pd   -0.11256   -0.04687   -0.22359
 24 Au   -0.16705   -0.33802   -0.32092
 25 Pd   -0.14465   -0.13552    0.30979
 26 Au   -0.16898   -0.00209    0.17647
 27 Pd   -0.06992   -0.16438    0.30700
 28 Pd   -0.12411   -0.24296    0.23570
 29 Pd    0.02431    0.00660   -0.23821
 30 Pd   -0.24726   -0.12177   -0.05669
 31 Au    0.01197   -0.01478   -0.34553
 32 Pd    0.10156   -0.02412    0.05256
 33 Pd    0.00631    0.05064   -0.06499
 34 Pd    0.15304    0.22475   -0.21525
 35 Au   -0.17048    0.17359    0.01713
 36 Pd    0.14293    0.00303    0.12830
 37 Pd    0.04178    0.16895    0.13899
 38 Pd   -0.14016    0.23832    0.32472
 39 Pd    0.14699   -0.00827   -0.01365
 40 Pd   -0.09648    0.12290   -0.20332

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988321   -0.012754    9.985071    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.996906    2.008536    9.993809    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.005151    2.038079   11.971761    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.009937   -0.016127   11.992780    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001986   -0.038715   14.036086    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006273    2.006553   14.024947    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.002165    1.983126   16.027736    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006645   -0.012180   16.038319    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985677   -0.014333   18.007554    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.015115    1.985486   18.032466    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987859    4.024511   10.009049    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.983223    6.014193   10.008125    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987379    5.993215   11.997407    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.978888    4.021531   11.993830    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003566    4.050943   14.009563    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980191    6.014894   14.024311    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983212    6.033458   16.008041    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.010358    4.022797   16.012421    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.958464    4.028172   18.079885    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.004060    6.039645   18.017502    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.003422    4.009528   19.979784    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999012    0.000640    9.994853    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.978709    2.009644    9.990183    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987849    2.000761   11.983089    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.966057   -0.033802   11.973356    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984641   -0.013552   14.041875    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.965864    2.005239   14.028543    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.992113    1.989009   16.047043    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970351   -0.024296   16.039913    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001536    0.000660   17.997971    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.958036    1.993271   18.016123    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.000302    4.009418    9.965447    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.992918    6.013932   10.005256    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999737    6.021408   11.998949    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.998065    4.033371   11.983923    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.982058    4.028255   14.012609    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997055    6.016647   14.023726    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003284    6.033238   16.030242    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.968746    4.034728   16.048815    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.013805    4.010069   18.020427    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.973114    6.028634   18.001459    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 10:23:58  -128.178526  -1.43
iter:   2 10:24:54  -186.934797  -0.94  -1.71
iter:   3 10:25:53  -122.996356  -1.54  -1.29
iter:   4 10:26:50  -118.137050  -2.04  -1.94
iter:   5 10:27:46  -117.700702  -2.93  -2.33
iter:   6 10:28:44  -117.414259  -2.71  -2.46
iter:   7 10:29:41  -117.397635c -3.75  -2.67
iter:   8 10:30:38  -117.466213c -3.71  -2.71
iter:   9 10:31:34  -117.354485c -3.90  -2.59
iter:  10 10:32:30  -117.353882c -4.32  -2.98
iter:  11 10:33:26  -117.350308c -4.71  -3.04
iter:  12 10:34:23  -117.345306c -4.62  -3.14
iter:  13 10:35:20  -117.345679c -4.75  -3.32
iter:  14 10:36:18  -117.346642c -5.17  -3.44
iter:  15 10:37:14  -117.352511c -5.13  -3.35
iter:  16 10:38:10  -117.345581c -5.38  -3.29
iter:  17 10:39:06  -117.345119c -5.67  -3.77
iter:  18 10:40:02  -117.345426c -5.71  -3.86
iter:  19 10:40:59  -117.345156c -6.26  -3.86
iter:  20 10:41:56  -117.344946c -6.20  -3.98
iter:  21 10:42:52  -117.344486c -6.17  -4.21c
iter:  22 10:43:48  -117.344805c -6.87  -3.94
iter:  23 10:44:45  -117.344869c -6.98  -4.37c
iter:  24 10:45:43  -117.344785c -7.29  -4.48c
iter:  25 10:46:41  -117.344897c -7.18  -4.53c
iter:  26 10:47:39  -117.344897c -7.42c -4.66c

Converged after 26 iterations.

Dipole moment: (-4.920087, 7.286934, 0.065954) |e|*Ang

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

Kinetic:       -188.652477
Potential:      +19.136747
External:        +0.000000
XC:             +56.131457
Entropy (-ST):   -2.184635
Local:           -2.868305
--------------------------
Free energy:   -118.437214
Extrapolated:  -117.344897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.31535    1.38339
  0   304     -0.28785    1.26040
  0   305     -0.28332    1.23916
  0   306     -0.25269    1.09052

  1   303     -0.29842    1.30895
  1   304     -0.26833    1.16739
  1   305     -0.24783    1.06637
  1   306     -0.23024    0.97850


Fermi level: -0.23454

No gap

Forces in eV/Ang:
  0 Pd    0.02025   -0.05906   -0.06275
  1 Pd    0.03942    0.00557   -0.12122
  2 Au   -0.07792   -0.15610    0.11172
  3 Au   -0.08722    0.00830    0.04028
  4 Pd   -0.00423    0.03827   -0.11673
  5 Pd   -0.00535   -0.04458    0.00897
  6 Au    0.00728    0.12905    0.08156
  7 Pd    0.02891   -0.04752    0.09619
  8 Pd   -0.02182   -0.10069   -0.00124
  9 Pd    0.04840   -0.08632    0.06036
 10 Pd    0.00526    0.12543   -0.13964
 11 Pd   -0.03924   -0.03443   -0.03815
 12 Pd    0.02907    0.05797   -0.02035
 13 Pd    0.11661    0.06503   -0.06394
 14 Pd   -0.02117   -0.02751    0.12759
 15 Pd    0.01929    0.03697    0.04035
 16 Pd    0.02812   -0.08174    0.14749
 17 Pd   -0.07011    0.02724    0.20469
 18 Au   -0.17858    0.04875    0.18417
 19 Pd    0.03088    0.08963   -0.01090
 20 Au    0.12606    0.00488   -0.26792
 21 Pd   -0.02919   -0.01302   -0.16954
 22 Pd   -0.01763    0.01207   -0.05524
 23 Pd    0.02617    0.05383   -0.02607
 24 Au    0.10463    0.11274    0.08973
 25 Pd   -0.01950   -0.04939    0.07209
 26 Au    0.05622   -0.01765   -0.04834
 27 Pd   -0.01390    0.02203    0.06394
 28 Pd   -0.00622   -0.00283    0.00981
 29 Pd    0.01886   -0.02244    0.04107
 30 Pd   -0.08740   -0.07563   -0.01874
 31 Au   -0.00584    0.03212   -0.21313
 32 Pd    0.03993   -0.06456   -0.13172
 33 Pd   -0.02887   -0.10969   -0.01698
 34 Pd   -0.09225   -0.00237    0.00998
 35 Au    0.05999    0.03636   -0.06041
 36 Pd   -0.02559   -0.00916    0.02961
 37 Pd   -0.02395   -0.01385    0.03658
 38 Pd    0.03204   -0.01611    0.09873
 39 Pd    0.08794    0.02829    0.01277
 40 Pd   -0.06001    0.09951    0.02347

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990529   -0.021920    9.975030    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001869    2.009813    9.979379    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.000465    2.028402   11.976420    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.004102   -0.018769   11.994345    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004551   -0.043079   14.029023    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008462    2.001988   14.028996    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.006010    1.992146   16.039029    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.012610   -0.019976   16.053512    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982769   -0.028334   18.004298    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.025040    1.971800   18.041316    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988350    4.041023    9.995976    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.976703    6.010009   10.005793    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.990331    5.994393   11.993449    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.988223    4.030876   11.984387    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004651    4.056759   14.023029    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979318    6.018562   14.031605    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985149    6.028397   16.022125    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006460    4.028345   16.033633    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.932683    4.037218   18.112486    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.009671    6.054420   18.015385    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.019158    4.009755   19.940486    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.995844   -0.000624    9.975442    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.975919    2.011865    9.982073    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988203    2.005538   11.975373    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.973676   -0.029058   11.975994    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.979365   -0.021851   14.056443    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.968220    2.003290   14.027201    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.989081    1.987779   16.060672    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.966957   -0.029930   16.046141    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.004103   -0.001615   17.997175    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.943188    1.982445   18.012859    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999935    4.012558    9.934886    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.999452    6.006441    9.992204    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.996762    6.010690   11.995693    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.991474    4.038045   11.980279    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.984787    4.035983   14.006471    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997429    6.015726   14.029733    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001617    6.035450   16.037235    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969127    4.038217   16.066584    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.026512    4.012939   18.021504    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.964527    6.042059   17.999531    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 10:49:04  -122.691053  -2.05
iter:   2 10:50:01  -164.369638  -1.22  -1.86
iter:   3 10:50:57  -121.445119  -1.82  -1.40
iter:   4 10:51:53  -117.689337  -2.31  -2.04
iter:   5 10:52:49  -117.487876  -3.16  -2.59
iter:   6 10:53:43  -117.452772c -3.53  -2.75
iter:   7 10:54:40  -117.423647c -3.97  -2.81
iter:   8 10:55:37  -117.414237c -4.56  -2.93
iter:   9 10:56:35  -117.408126c -4.45  -3.02
iter:  10 10:57:34  -117.402706c -4.71  -3.16
iter:  11 10:58:32  -117.401792c -5.30  -3.33
iter:  12 10:59:30  -117.404716c -4.75  -3.40
iter:  13 11:00:28  -117.399382c -5.33  -3.17
iter:  14 11:01:24  -117.398870c -5.95  -3.71
iter:  15 11:02:21  -117.398722c -5.73  -3.70
iter:  16 11:03:19  -117.398668c -6.17  -3.89
iter:  17 11:04:14  -117.398682c -6.26  -4.09c
iter:  18 11:05:08  -117.398733c -6.52  -4.19c
iter:  19 11:06:03  -117.398303c -6.68  -4.30c
iter:  20 11:06:58  -117.398623c -6.91  -4.05c
iter:  21 11:07:55  -117.398542c -7.03  -4.48c
iter:  22 11:08:53  -117.398534c -7.40  -4.63c
iter:  23 11:09:51  -117.398557c -7.63c -4.69c

Converged after 23 iterations.

Dipole moment: (-5.066982, 9.593190, 0.063069) |e|*Ang

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

Kinetic:       -191.639825
Potential:      +21.544481
External:        +0.000000
XC:             +56.673148
Entropy (-ST):   -2.182859
Local:           -2.884931
--------------------------
Free energy:   -118.489987
Extrapolated:  -117.398557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.31488    1.36956
  0   304     -0.29331    1.27295
  0   305     -0.28361    1.22749
  0   306     -0.25715    1.09895

  1   303     -0.29466    1.27920
  1   304     -0.27043    1.16413
  1   305     -0.24404    1.03367
  1   306     -0.23369    0.98193


Fermi level: -0.23730

No gap

Forces in eV/Ang:
  0 Pd    0.01063   -0.00926   -0.03673
  1 Pd   -0.01437    0.00247   -0.02522
  2 Au    0.01309    0.03337   -0.00378
  3 Au    0.03807    0.04290   -0.02438
  4 Pd   -0.01975    0.05965    0.03044
  5 Pd    0.00110    0.01976    0.01724
  6 Au   -0.00756    0.05739    0.06919
  7 Pd   -0.07073    0.03959   -0.01269
  8 Pd   -0.02270   -0.01745    0.02369
  9 Pd   -0.02675   -0.05814    0.01932
 10 Pd    0.00414    0.00060   -0.03874
 11 Pd    0.01082    0.00379   -0.05652
 12 Pd   -0.01595    0.00665    0.02343
 13 Pd    0.00986   -0.05654   -0.02696
 14 Pd   -0.00840   -0.07103    0.03611
 15 Pd    0.01443   -0.01377    0.03096
 16 Pd    0.01105   -0.05640    0.08207
 17 Pd   -0.03275   -0.02229    0.14121
 18 Au   -0.12451   -0.00128    0.09947
 19 Pd    0.00591    0.01771    0.03772
 20 Au    0.10444    0.01963   -0.10988
 21 Pd   -0.00568   -0.03464   -0.03492
 22 Pd    0.00973    0.01071   -0.01390
 23 Pd    0.00700    0.00438   -0.01522
 24 Au   -0.04969    0.00974    0.00101
 25 Pd    0.02455    0.01687   -0.04587
 26 Au    0.00475    0.01645    0.03863
 27 Pd    0.00046    0.07715   -0.08106
 28 Pd    0.06674    0.07109   -0.09247
 29 Pd    0.01628   -0.02347    0.11970
 30 Pd   -0.00080   -0.05625    0.01558
 31 Au    0.00456    0.02492   -0.14531
 32 Pd   -0.00936    0.00081   -0.05864
 33 Pd    0.02615    0.03840   -0.07206
 34 Pd   -0.01753   -0.03985   -0.00834
 35 Au    0.01715   -0.06100    0.07208
 36 Pd   -0.00990    0.00215    0.00482
 37 Pd   -0.01294   -0.08994   -0.00996
 38 Pd    0.02194   -0.06265   -0.01637
 39 Pd    0.07882    0.03303   -0.00352
 40 Pd   -0.04731    0.06433    0.08982

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.992949   -0.028280    9.964403    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002401    2.010966    9.969073    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.001540    2.031284   11.975211    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.007978   -0.015486   11.990716    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004160   -0.040159   14.032059    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.010617    2.002715   14.034268    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.007844    2.002044   16.054293    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006795   -0.019101   16.060346    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.978214   -0.038073   18.004876    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.027602    1.956260   18.048719    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989096    4.049546    9.985701    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.974412    6.008487    9.997814    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989424    5.993912   11.994190    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992479    4.028279   11.975613    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005262    4.053061   14.033756    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979768    6.018216   14.040112    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987086    6.019962   16.038744    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.001691    4.028781   16.061740    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.902034    4.042477   18.145114    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.013810    6.065272   18.019175    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.041006    4.012387   19.904358    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.993666   -0.005797    9.961707    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.975660    2.014638    9.975797    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988379    2.007862   11.968066    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.968991   -0.028417   11.974666    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.979144   -0.024372   14.059270    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.968517    2.004624   14.033257    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.987223    1.996276   16.058320    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.973422   -0.024848   16.038383    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.007634   -0.005731   18.010989    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.934464    1.969067   18.013044    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.000484    4.017186    9.898921    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.001922    6.003031    9.978948    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999017    6.011524   11.984008    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.987447    4.036595   11.975772    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.986908    4.032620   14.013597    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997435    6.015632   14.034100    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999477    6.025705   16.040136    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971100    4.033284   16.074927    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.043972    4.018593   18.021396    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.953554    6.057688   18.009103    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 11:11:19  -120.817431  -2.18
iter:   2 11:12:19  -150.220412  -1.42  -1.96
iter:   3 11:13:19  -120.271256  -2.00  -1.48
iter:   4 11:14:20  -117.628727  -2.49  -2.12
iter:   5 11:15:25  -117.482126  -3.32  -2.63
iter:   6 11:16:25  -117.492063c -3.89  -2.82
iter:   7 11:17:25  -117.440494c -4.19  -2.80
iter:   8 11:18:25  -117.439921c -4.48  -3.12
iter:   9 11:19:24  -117.435559c -4.64  -3.17
iter:  10 11:20:25  -117.433804c -5.19  -3.35
iter:  11 11:21:25  -117.433184c -5.48  -3.45
iter:  12 11:22:27  -117.431507c -5.31  -3.56
iter:  13 11:23:30  -117.432183c -5.95  -3.72
iter:  14 11:24:32  -117.431439c -6.08  -3.86
iter:  15 11:25:34  -117.431513c -5.93  -3.76
iter:  16 11:26:34  -117.431520c -6.41  -3.94
iter:  17 11:27:36  -117.431595c -6.57  -4.11c
iter:  18 11:28:37  -117.431624c -6.48  -4.18c
iter:  19 11:29:40  -117.431164c -6.63  -4.33c
iter:  20 11:30:41  -117.431454c -7.08  -4.20c
iter:  21 11:31:47  -117.431382c -7.42c -4.57c

Converged after 21 iterations.

Dipole moment: (-5.067962, 10.267791, 0.058952) |e|*Ang

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

Kinetic:       -195.467035
Potential:      +24.675531
External:        +0.000000
XC:             +57.342749
Entropy (-ST):   -2.179083
Local:           -2.893086
--------------------------
Free energy:   -118.520923
Extrapolated:  -117.431382

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.31892    1.36211
  0   304     -0.29990    1.27682
  0   305     -0.28850    1.22341
  0   306     -0.26252    1.09703

  1   303     -0.29228    1.24128
  1   304     -0.27607    1.16360
  1   305     -0.24657    1.01757
  1   306     -0.23879    0.97871


Fermi level: -0.24305

No gap

Forces in eV/Ang:
  0 Pd   -0.00636    0.01969    0.02321
  1 Pd   -0.01894    0.00034   -0.00094
  2 Au    0.00307    0.01748   -0.02778
  3 Au    0.00627    0.01352   -0.01394
  4 Pd    0.00054    0.03796    0.02027
  5 Pd   -0.02249    0.02786    0.00541
  6 Au   -0.00258    0.01782    0.04727
  7 Pd   -0.00970    0.03802   -0.04660
  8 Pd   -0.02610    0.02695    0.04917
  9 Pd   -0.02249   -0.03607   -0.00317
 10 Pd    0.00005   -0.03732   -0.00092
 11 Pd    0.01603    0.01432   -0.03050
 12 Pd   -0.00422    0.00679    0.03420
 13 Pd    0.02055   -0.02533    0.00571
 14 Pd    0.01198   -0.03619   -0.01909
 15 Pd    0.00791   -0.03643   -0.01422
 16 Pd   -0.02390   -0.03335    0.01674
 17 Pd   -0.02511   -0.03205    0.07150
 18 Au   -0.06157   -0.01577    0.05494
 19 Pd   -0.00767    0.00702    0.03452
 20 Au    0.05809    0.01568    0.02581
 21 Pd    0.00802   -0.01226   -0.00494
 22 Pd    0.01739   -0.00380    0.00881
 23 Pd    0.01237    0.02288   -0.02296
 24 Au   -0.00765    0.01075   -0.03293
 25 Pd    0.01059    0.01898   -0.04434
 26 Au    0.02126    0.00961   -0.02407
 27 Pd   -0.01587   -0.01392   -0.02047
 28 Pd    0.00153    0.01569   -0.04507
 29 Pd    0.00275    0.00139    0.03315
 30 Pd    0.01468   -0.04197    0.03926
 31 Au    0.00264    0.00514   -0.04480
 32 Pd   -0.00926    0.02565   -0.01425
 33 Pd    0.00342   -0.01683   -0.02638
 34 Pd   -0.01532   -0.02490   -0.01145
 35 Au   -0.03622   -0.00912    0.00834
 36 Pd    0.00285   -0.01466   -0.01091
 37 Pd    0.01478    0.01129   -0.01326
 38 Pd    0.03772   -0.00788   -0.02758
 39 Pd    0.07698   -0.00082   -0.00885
 40 Pd   -0.02937    0.03682    0.05614

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.993041   -0.028886    9.963011    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.000736    2.011581    9.963756    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.001775    2.033478   11.971125    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.009183   -0.013452   11.987834    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004815   -0.035442   14.034993    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008571    2.006117   14.037327    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.008845    2.008235   16.067041    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005152   -0.014998   16.058426    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.972799   -0.039356   18.011210    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.027116    1.944477   18.051852    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989371    4.049449    9.980896    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.974818    6.009390    9.991179    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989070    5.994533   11.998433    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.997793    4.025768   11.972372    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.007580    4.048662   14.036039    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980619    6.013538   14.041747    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984422    6.012509   16.047616    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996542    4.025482   16.082627    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.880530    4.043418   18.167839    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.014914    6.071962   18.024625    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.057704    4.015307   19.891277    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.993713   -0.009073    9.954121    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.977524    2.015260    9.973896    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.990038    2.012428   11.961224    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.967671   -0.026540   11.969506    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.979446   -0.023959   14.056696    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.971705    2.006002   14.031491    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.983855    1.995984   16.057641    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.974513   -0.022690   16.031447    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.009408   -0.006963   18.018697    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.931369    1.957621   18.018022    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.000960    4.019608    9.877544    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.002520    6.004499    9.971416    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999597    6.007643   11.976585    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983403    4.033872   11.971985    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.982456    4.032065   14.015621    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.998163    6.013376   14.034912    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000822    6.025474   16.040422    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.976780    4.031907   16.076719    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.061805    4.020399   18.020265    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.944940    6.069418   18.018859    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:33:21  -117.943563  -2.61
iter:   2 11:34:25  -119.365791  -2.51  -2.35
iter:   3 11:35:27  -118.441719  -2.73  -2.09
iter:   4 11:36:29  -117.458329  -3.50  -2.25
iter:   5 11:37:30  -117.449843  -4.24  -3.15
iter:   6 11:38:31  -117.447439c -4.72  -3.23
iter:   7 11:39:34  -117.444753c -4.94  -3.35
iter:   8 11:40:38  -117.444882c -5.18  -3.49
iter:   9 11:41:37  -117.443566c -5.67  -3.62
iter:  10 11:42:36  -117.445116c -5.99  -3.70
iter:  11 11:43:35  -117.443819c -5.65  -3.70
iter:  12 11:44:34  -117.443766c -6.23  -3.96
iter:  13 11:45:33  -117.443814c -6.51  -4.02c
iter:  14 11:46:30  -117.443694c -6.39  -4.15c
iter:  15 11:47:29  -117.444003c -6.55  -4.23c
iter:  16 11:48:28  -117.443553c -7.06  -4.21c
iter:  17 11:49:29  -117.443672c -7.21  -4.30c
iter:  18 11:50:28  -117.443670c -7.30  -4.43c
iter:  19 11:51:27  -117.443599c -7.40  -4.52c
iter:  20 11:52:25  -117.443597c -7.49c -4.60c

Converged after 20 iterations.

Dipole moment: (-4.950121, 9.855669, 0.055156) |e|*Ang

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

Kinetic:       -198.416101
Potential:      +27.130720
External:        +0.000000
XC:             +57.828445
Entropy (-ST):   -2.175835
Local:           -2.898744
--------------------------
Free energy:   -118.531515
Extrapolated:  -117.443597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32353    1.36173
  0   304     -0.30449    1.27628
  0   305     -0.29422    1.22821
  0   306     -0.26599    1.09089

  1   303     -0.29382    1.22633
  1   304     -0.28056    1.16255
  1   305     -0.25034    1.01293
  1   306     -0.24226    0.97250


Fermi level: -0.24776

No gap

Forces in eV/Ang:
  0 Pd   -0.00139    0.01173    0.02071
  1 Pd   -0.00135    0.00273    0.00059
  2 Au    0.01430    0.01155   -0.00977
  3 Au    0.01200   -0.00331    0.00449
  4 Pd    0.00674    0.00160    0.01434
  5 Pd   -0.01841    0.01341   -0.01016
  6 Au   -0.02681   -0.01611    0.01123
  7 Pd   -0.01145   -0.01733   -0.03032
  8 Pd   -0.01210    0.02112    0.02359
  9 Pd   -0.00884    0.01047    0.02222
 10 Pd    0.00170   -0.01485    0.01720
 11 Pd    0.00184    0.00474   -0.00358
 12 Pd    0.00196   -0.01154    0.00418
 13 Pd   -0.00398   -0.00106   -0.01426
 14 Pd    0.01179   -0.00852   -0.02648
 15 Pd   -0.01222   -0.00661   -0.00159
 16 Pd   -0.00264    0.01439   -0.00441
 17 Pd    0.00525    0.00301    0.02565
 18 Au    0.00590   -0.00766    0.04858
 19 Pd   -0.01571   -0.00183    0.00106
 20 Au    0.01975   -0.00157    0.03484
 21 Pd    0.00355    0.00364    0.01008
 22 Pd    0.00269    0.00142   -0.01142
 23 Pd   -0.00342    0.00607   -0.01443
 24 Au   -0.00829   -0.01483   -0.00364
 25 Pd    0.00290    0.01431   -0.05020
 26 Au   -0.00110    0.01454   -0.01357
 27 Pd    0.01851   -0.01290   -0.00747
 28 Pd   -0.00114    0.00007   -0.01043
 29 Pd   -0.01620    0.00903   -0.00667
 30 Pd    0.01366   -0.01978    0.02537
 31 Au    0.00145   -0.00542   -0.00218
 32 Pd    0.00151    0.01106    0.01099
 33 Pd    0.00318   -0.00352   -0.00559
 34 Pd   -0.00266    0.00924   -0.01418
 35 Au   -0.00909   -0.01068    0.02351
 36 Pd    0.00430   -0.00828   -0.03008
 37 Pd   -0.00296    0.01759   -0.01081
 38 Pd    0.00621   -0.00302   -0.03069
 39 Pd    0.02321   -0.01637   -0.00581
 40 Pd    0.00255    0.01041    0.01903

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.993020   -0.027904    9.964867    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.000459    2.012056    9.962196    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.003168    2.034509   11.969808    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.010473   -0.013362   11.988036    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.005682   -0.034090   14.036695    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005952    2.008147   14.036715    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.005786    2.008173   16.071222    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003472   -0.016553   16.054895    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.970216   -0.037591   18.015228    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.026158    1.943100   18.055464    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989664    4.048299    9.981318    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.974927    6.009948    9.989258    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989365    5.993561   11.999626    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.998880    4.025423   11.969673    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.009287    4.046557   14.033982    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979417    6.012085   14.042124    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983811    6.012396   16.049597    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995836    4.025368   16.090796    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.876261    4.042911   18.178917    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.013377    6.073427   18.025731    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.063925    4.015696   19.891549    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.993984   -0.009349    9.953039    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.978104    2.015630    9.971850    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.990067    2.014259   11.958101    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.966880   -0.027394   11.968640    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.979801   -0.022375   14.050434    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.972436    2.007951   14.029363    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.985442    1.994653   16.056778    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.974679   -0.022163   16.028818    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.007886   -0.006252   18.019716    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.932018    1.952690   18.021908    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.001199    4.019599    9.872083    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.003002    6.005756    9.970604    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999988    6.006038   11.974359    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981844    4.034419   11.969633    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.980930    4.030730   14.018668    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.998656    6.011932   14.031570    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000542    6.027299   16.039332    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.978745    4.031076   16.073797    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.068384    4.018950   18.019422    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.943320    6.073406   18.023197    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 11:53:54  -117.542526  -3.40
iter:   2 11:54:54  -119.083403  -2.93  -2.68
iter:   3 11:55:51  -117.486715  -3.28  -2.15
iter:   4 11:56:48  -117.450003  -4.24  -2.94
iter:   5 11:57:46  -117.447594c -4.95  -3.53
iter:   6 11:58:43  -117.447261c -5.57  -3.49
iter:   7 11:59:38  -117.446687c -5.65  -3.82
iter:   8 12:00:35  -117.446664c -6.05  -3.93
iter:   9 12:01:25  -117.447435c -6.32  -4.06c
iter:  10 12:02:21  -117.446632c -6.64  -4.03c
iter:  11 12:03:19  -117.446872c -6.62  -4.21c
iter:  12 12:04:17  -117.446783c -7.07  -4.41c
iter:  13 12:05:15  -117.446800c -7.34  -4.59c
iter:  14 12:06:11  -117.446693c -7.26  -4.61c
iter:  15 12:07:10  -117.446691c -7.75c -4.94c

Converged after 15 iterations.

Dipole moment: (-4.877652, 9.662529, 0.054191) |e|*Ang

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

Kinetic:       -199.706712
Potential:      +28.230987
External:        +0.000000
XC:             +58.014609
Entropy (-ST):   -2.175202
Local:           -2.897974
--------------------------
Free energy:   -118.534292
Extrapolated:  -117.446691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32517    1.36207
  0   304     -0.30615    1.27676
  0   305     -0.29671    1.23262
  0   306     -0.26686    1.08752

  1   303     -0.29496    1.22433
  1   304     -0.28225    1.16319
  1   305     -0.25210    1.01393
  1   306     -0.24346    0.97073


Fermi level: -0.24932

No gap

Forces in eV/Ang:
  0 Pd    0.00128    0.00831    0.00834
  1 Pd   -0.00146   -0.00316   -0.01107
  2 Au   -0.00141   -0.00191   -0.00673
  3 Au    0.00174   -0.00597   -0.00326
  4 Pd   -0.00409    0.00024    0.00053
  5 Pd   -0.00854    0.00995    0.00831
  6 Au   -0.00206   -0.00459    0.00372
  7 Pd   -0.00298    0.00714   -0.00161
  8 Pd   -0.00289    0.01177    0.02076
  9 Pd   -0.00361   -0.00174    0.00573
 10 Pd   -0.00035   -0.00612   -0.00009
 11 Pd   -0.00226    0.00721   -0.00869
 12 Pd    0.00686   -0.00355   -0.00558
 13 Pd    0.00511    0.00505   -0.00828
 14 Pd    0.00990   -0.00125   -0.00498
 15 Pd   -0.00252   -0.01147   -0.00272
 16 Pd   -0.01541    0.00142    0.00517
 17 Pd   -0.00299   -0.00756    0.01372
 18 Au    0.00081   -0.00195    0.01950
 19 Pd   -0.00899    0.00249    0.00620
 20 Au    0.01854    0.00162    0.02681
 21 Pd    0.00142    0.00385   -0.00104
 22 Pd    0.00654   -0.00291   -0.01374
 23 Pd   -0.00081    0.00658   -0.01204
 24 Au    0.00425    0.00189   -0.00199
 25 Pd    0.00196    0.01019   -0.01942
 26 Au    0.00017    0.00206   -0.01707
 27 Pd    0.00175   -0.01781    0.00213
 28 Pd   -0.00930   -0.01080   -0.00654
 29 Pd   -0.01934    0.00459   -0.00710
 30 Pd    0.00398   -0.00751    0.02550
 31 Au    0.00160   -0.00196   -0.00067
 32 Pd    0.00582    0.00773   -0.00331
 33 Pd   -0.00598   -0.00909   -0.00341
 34 Pd   -0.00136   -0.00018   -0.01335
 35 Au   -0.01359   -0.00005    0.00942
 36 Pd    0.00327   -0.00587   -0.01044
 37 Pd    0.00799    0.01349   -0.00225
 38 Pd    0.01314    0.01174    0.00763
 39 Pd    0.01875   -0.00957   -0.00191
 40 Pd    0.00076   -0.00149    0.00473

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.993000   -0.026977    9.966619    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.000198    2.012505    9.960725    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.004483    2.035482   11.968565    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.011689   -0.013276   11.988227    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006501   -0.032815   14.038302    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.003481    2.010063   14.036136    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.002899    2.008115   16.075168    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.001887   -0.018021   16.051561    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.967779   -0.035926   18.019019    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.025253    1.941800   18.058873    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989940    4.047214    9.981715    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.975029    6.010475    9.987444    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989643    5.992643   12.000751    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.999905    4.025097   11.967125    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.010897    4.044571   14.032040    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978283    6.010714   14.042481    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983233    6.012289   16.051467    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995168    4.025261   16.098506    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.872231    4.042432   18.189372    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.011926    6.074810   18.026774    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.069796    4.016064   19.891806    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.994239   -0.009610    9.952018    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.978651    2.015980    9.969919    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.990094    2.015987   11.955154    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.966133   -0.028201   11.967823    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.980135   -0.020880   14.044523    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.973127    2.009791   14.027354    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.986939    1.993397   16.055964    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.974836   -0.021666   16.026336    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.006451   -0.005581   18.020677    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.932631    1.948037   18.025576    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.001424    4.019590    9.866930    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.003456    6.006944    9.969837    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000357    6.004523   11.972257    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.980373    4.034936   11.967414    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.979490    4.029471   14.021545    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.999121    6.010570   14.028415    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000277    6.029020   16.038304    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980598    4.030292   16.071039    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.074593    4.017582   18.018627    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.941791    6.077169   18.027292    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:08:23  -117.553361  -3.46
iter:   2 12:09:23  -119.740748  -2.81  -2.65
iter:   3 12:10:21  -117.488796  -3.21  -2.07
iter:   4 12:11:05  -117.451461  -4.16  -2.96
iter:   5 12:11:55  -117.448461c -4.86  -3.51
iter:   6 12:12:47  -117.448272c -5.55  -3.50
iter:   7 12:13:42  -117.447681c -5.73  -3.84
iter:   8 12:14:34  -117.447601c -6.05  -3.95
iter:   9 12:15:25  -117.448277c -6.31  -4.07c
iter:  10 12:16:21  -117.447550c -6.62  -4.07c
iter:  11 12:17:14  -117.447775c -6.71  -4.24c
iter:  12 12:18:05  -117.447718c -7.12  -4.43c
iter:  13 12:18:58  -117.447667c -7.24  -4.57c
iter:  14 12:19:43  -117.447612c -7.36  -4.76c
iter:  15 12:20:37  -117.447623c -7.83c -5.00c

Converged after 15 iterations.

Dipole moment: (-4.808932, 9.479460, 0.052975) |e|*Ang

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

Kinetic:       -200.596051
Potential:      +28.966972
External:        +0.000000
XC:             +58.170214
Entropy (-ST):   -2.174559
Local:           -2.901478
--------------------------
Free energy:   -118.534902
Extrapolated:  -117.447623

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32644    1.36223
  0   304     -0.30757    1.27766
  0   305     -0.29872    1.23631
  0   306     -0.26742    1.08418

  1   303     -0.29582    1.22258
  1   304     -0.28353    1.16343
  1   305     -0.25356    1.01509
  1   306     -0.24411    0.96782


Fermi level: -0.25055

No gap

Forces in eV/Ang:
  0 Pd    0.00405    0.00442    0.00531
  1 Pd    0.00189   -0.00700   -0.01314
  2 Au   -0.01503   -0.01406   -0.00313
  3 Au   -0.00780   -0.00903   -0.00907
  4 Pd   -0.01352   -0.00487   -0.01537
  5 Pd    0.00295    0.00428    0.02187
  6 Au    0.02049    0.00491   -0.00477
  7 Pd    0.00586    0.02544    0.02180
  8 Pd    0.00782    0.00156    0.01040
  9 Pd    0.00088   -0.00350   -0.01054
 10 Pd   -0.00218    0.00341   -0.00731
 11 Pd   -0.00512    0.00641   -0.00300
 12 Pd    0.01129    0.00370   -0.01540
 13 Pd    0.01169    0.01230   -0.00206
 14 Pd    0.00670    0.00891    0.01331
 15 Pd    0.00523   -0.01315   -0.00422
 16 Pd   -0.02342   -0.00690    0.00739
 17 Pd   -0.00764   -0.01310   -0.00582
 18 Au   -0.00023    0.00314   -0.00677
 19 Pd   -0.00499    0.00040    0.00648
 20 Au    0.01721    0.00436    0.01848
 21 Pd   -0.00069    0.00616   -0.00140
 22 Pd    0.00619   -0.00515   -0.00863
 23 Pd    0.00012    0.00555   -0.00674
 24 Au    0.01546    0.01542    0.00075
 25 Pd   -0.00033    0.00477    0.01026
 26 Au    0.00085   -0.00880   -0.02101
 27 Pd   -0.01251   -0.02157    0.01036
 28 Pd   -0.01700   -0.02200   -0.00061
 29 Pd   -0.02211    0.00218   -0.01693
 30 Pd   -0.00309    0.00676    0.01823
 31 Au    0.00175    0.00071    0.00450
 32 Pd    0.00830    0.00117   -0.00553
 33 Pd   -0.01439   -0.01249    0.00231
 34 Pd    0.00054   -0.00621   -0.01051
 35 Au   -0.01711    0.00966   -0.00472
 36 Pd    0.00258   -0.00235    0.00615
 37 Pd    0.01592    0.00959    0.00300
 38 Pd    0.01656    0.02607    0.03749
 39 Pd    0.00327   -0.00540    0.00112
 40 Pd    0.00536   -0.01494   -0.01748

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.589    28.588   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    133.163   133.163   1.5% ||
Hamiltonian:                                17.327     0.090   0.0% |
 Atomic:                                     4.046     3.058   0.0% |
  XC Correction:                             0.988     0.988   0.0% |
 Calculate atomic Hamiltonians:              8.990     8.990   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.067     0.067   0.0% |
 XC 3D grid:                                 4.132     4.132   0.0% |
LCAO initialization:                        75.494     0.400   0.0% |
 LCAO eigensolver:                           6.046     0.002   0.0% |
  Calculate projections:                     0.046     0.046   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.382     0.382   0.0% |
  Potential matrix:                          5.539     5.539   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              67.644    67.644   0.8% |
 Set positions (LCAO WFS):                   1.405     0.332   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.737     0.737   0.0% |
  ST tci:                                    0.254     0.254   0.0% |
  mktci:                                     0.079     0.079   0.0% |
PWDescriptor:                                0.640     0.640   0.0% |
Redistribute:                                0.061     0.061   0.0% |
SCF-cycle:                                8363.191   823.831   9.5% |---|
 Davidson:                                6509.425  1307.944  15.1% |-----|
  Apply H:                                 614.617   598.382   6.9% |--|
   HMM T:                                   16.235    16.235   0.2% |
  Subspace diag:                          1141.041     0.049   0.0% |
   calc_h_matrix:                          833.103   173.297   2.0% ||
    Apply H:                               659.805   641.960   7.4% |--|
     HMM T:                                 17.845    17.845   0.2% |
   diagonalize:                             26.079    26.079   0.3% |
   rotate_psi:                             281.810   281.810   3.3% ||
  calc. matrices:                         2362.477  1061.883  12.3% |----|
   Apply H:                               1300.594  1266.242  14.6% |-----|
    HMM T:                                  34.352    34.352   0.4% |
  diagonalize:                             622.714   622.714   7.2% |--|
  rotate_psi:                              460.633   460.633   5.3% |-|
 Density:                                  648.711     0.010   0.0% |
  Atomic density matrices:                   2.203     2.203   0.0% |
  Mix:                                     247.458   247.458   2.9% ||
  Multipole moments:                         0.125     0.125   0.0% |
  Pseudo density:                          398.916   398.905   4.6% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              355.062     2.136   0.0% |
  Atomic:                                   71.363    50.398   0.6% |
   XC Correction:                           20.965    20.965   0.2% |
  Calculate atomic Hamiltonians:           193.655   193.655   2.2% ||
  Communicate:                               0.057     0.057   0.0% |
  Poisson:                                   1.426     1.426   0.0% |
  XC 3D grid:                               86.426    86.426   1.0% |
 Orthonormalize:                            26.162     0.004   0.0% |
  calc_s_matrix:                             3.956     3.956   0.0% |
  inverse-cholesky:                          0.453     0.453   0.0% |
  projections:                              14.961    14.961   0.2% |
  rotate_psi_s:                              6.787     6.787   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      39.052    39.052   0.5% |
-------------------------------------------------------------------
Total:                                              8657.518 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 12:20:55 2023
