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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 10:46:14 2023
Arch:   x86_64
Pid:    98400
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: -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: 184.60 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        |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdAu      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuAu      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

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

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:48:15  -153.604100
iter:   2 10:48:57  -143.703682  -1.25  -1.20
iter:   3 10:49:39  -138.385721  -1.59  -1.27
iter:   4 10:50:20  -188.800050  -0.73  -1.30
iter:   5 10:51:01  -131.044376  -0.85  -1.22
iter:   6 10:51:43  -122.790998  -1.65  -1.72
iter:   7 10:52:24  -121.347478  -2.35  -1.79
iter:   8 10:53:04  -120.648492  -1.70  -1.87
iter:   9 10:53:46  -118.550501  -2.59  -1.90
iter:  10 10:54:26  -118.358571  -3.05  -2.08
iter:  11 10:55:08  -118.440953c -2.94  -2.12
iter:  12 10:55:51  -118.513735c -3.09  -2.19
iter:  13 10:56:37  -118.237918c -3.02  -2.17
iter:  14 10:57:18  -118.148225  -3.45  -2.34
iter:  15 10:58:00  -118.044848c -3.17  -2.54
iter:  16 10:58:41  -118.018745c -3.56  -2.79
iter:  17 10:59:22  -118.025540c -4.25  -2.98
iter:  18 11:00:02  -118.014187c -4.53  -3.00
iter:  19 11:00:44  -118.012141c -4.58  -3.19
iter:  20 11:01:25  -118.013322c -5.14  -3.36
iter:  21 11:02:07  -118.011515c -5.31  -3.38
iter:  22 11:02:49  -118.011033c -5.34  -3.53
iter:  23 11:03:30  -118.011026c -5.59  -3.70
iter:  24 11:04:13  -118.011407c -6.15  -3.79
iter:  25 11:04:55  -118.011060c -6.31  -3.72
iter:  26 11:05:36  -118.010978c -6.11  -3.87
iter:  27 11:06:16  -118.011040c -6.55  -4.02c
iter:  28 11:06:58  -118.010825c -6.63  -4.03c
iter:  29 11:07:39  -118.010758c -6.86  -4.19c
iter:  30 11:08:23  -118.010714c -6.78  -4.23c
iter:  31 11:09:07  -118.010711c -7.08  -4.23c
iter:  32 11:09:51  -118.010733c -7.40c -4.35c

Converged after 32 iterations.

Dipole moment: (-3.171738, -0.077234, 0.042389) |e|*Ang

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

Kinetic:       -190.594494
Potential:      +15.555452
External:        +0.000000
XC:             +61.228551
Entropy (-ST):   -2.291854
Local:           -3.054315
--------------------------
Free energy:   -119.156660
Extrapolated:  -118.010733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.34615    1.38037
  0   307     -0.31724    1.25047
  0   308     -0.28621    1.10041
  0   309     -0.25470    0.94330

  1   306     -0.28015    1.07035
  1   307     -0.26886    1.01400
  1   308     -0.24988    0.91931
  1   309     -0.22836    0.81372


Fermi level: -0.26606

No gap

Forces in eV/Ang:
  0 Pd   -0.11798   -0.00430    0.08556
  1 Pd    0.08893   -0.09624   -0.05488
  2 Pd   -0.24106   -0.29149   -0.10257
  3 Au   -0.00544    0.00230   -0.12237
  4 Pd   -0.11326   -0.11951   -0.00599
  5 Pd    0.26931   -0.12387    0.12974
  6 Au   -0.03275   -0.38610    0.07963
  7 Pd   -0.04171   -0.12831    0.08318
  8 Pd   -0.03175   -0.13070   -0.11478
  9 Pd    0.13853   -0.14271    0.13801
 10 Au   -0.18647    0.00206   -0.49705
 11 Pd    0.08361    0.09790   -0.05960
 12 Pd   -0.23757    0.27820   -0.07751
 13 Au    0.37991   -0.00129   -0.15241
 14 Au   -0.15764    0.17544    0.00723
 15 Pd    0.12814    0.12599    0.27044
 16 Pd   -0.04139    0.29596    0.02648
 17 Pd    0.41951    0.12814   -0.00607
 18 Au   -0.30800    0.17484    0.59328
 19 Pd    0.01453    0.14970    0.00073
 20 Au    0.13210   -0.00440   -0.47732
 21 Pd    0.11782    0.00208    0.11348
 22 Pd   -0.09970   -0.08768    0.19768
 23 Pd    0.24268   -0.01162   -0.07427
 24 Pd    0.00387    0.00457   -0.06814
 25 Pd    0.13454    0.00240    0.10007
 26 Pd   -0.28362   -0.13193   -0.16331
 27 Pd    0.03236    0.13585   -0.12007
 28 Pd    0.03376   -0.12178   -0.07550
 29 Au    0.02804    0.00315    0.26700
 30 Pd   -0.14654   -0.03185   -0.04212
 31 Pd    0.11932   -0.00138    0.10086
 32 Pd   -0.09479    0.08817    0.19225
 33 Pd    0.24897    0.00883   -0.04396
 34 Pd   -0.26090   -0.00060   -0.07410
 35 Pd    0.13459   -0.00510    0.11381
 36 Pd   -0.14212    0.13202   -0.02413
 37 Pd    0.03409   -0.12341   -0.12031
 38 Pd   -0.36636    0.12464    0.16897
 39 Pd    0.14509   -0.01100   -0.02792
 40 Pd   -0.00786    0.02251   -0.17121

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

Positions:
   0 Pd     2.976411   -0.000430   10.008556    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002549    1.995824    9.994512    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.964103    1.976299   11.995190    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993112    0.000230   11.993210    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976883   -0.011951   14.010296    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.020588    1.993060   14.023869    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.984934    1.966838   16.024305    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.989485   -0.012831   16.024660    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985034   -0.013070   18.010311    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.007510    1.991176   18.035590    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.969562    4.011101    9.950295    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002017    6.026133    9.994040    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.964452    6.044162   11.997696    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.031648    4.010766   11.990207    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.972446    4.028439   14.011617    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006471    6.028941   14.037938    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984070    6.045939   16.018990    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.035607    4.023709   16.015735    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.957409    4.028378   18.081118    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995109    6.031312   18.021863    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.006867    4.010455   19.979505    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.010886    0.000208   10.011348    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.972792    1.996680   10.019768    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.023372    2.004286   11.998020    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983149    0.000457   11.998633    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012558    0.000240   14.020902    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.954400    1.992255   13.994564    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002340    2.019032   16.004335    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.986138   -0.012178   16.008792    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.001908    0.000315   18.048490    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.968107    2.002262   18.017577    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.011036    4.010756   10.010086    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973283    6.025159   10.019225    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.024001    6.017225   12.001051    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.956672    4.010835   11.998037    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.012563    4.010385   14.022276    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.968549    6.029544   14.008482    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002512    6.004001   16.004311    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.946125    4.023359   16.033240    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.013612    4.009794   18.018998    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.981975    6.018593   18.004668    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:11:06  -121.095542  -1.55
iter:   2 11:11:52  -121.018098  -2.08  -2.02
iter:   3 11:12:37  -123.970752  -2.13  -1.99
iter:   4 11:13:21  -118.709302  -2.71  -1.85
iter:   5 11:14:06  -118.300913  -3.21  -2.36
iter:   6 11:14:49  -118.227910  -3.41  -2.65
iter:   7 11:15:33  -118.194783c -3.33  -2.75
iter:   8 11:16:19  -118.192661c -4.00  -2.94
iter:   9 11:17:05  -118.185014c -4.57  -2.98
iter:  10 11:17:50  -118.183222c -4.86  -3.12
iter:  11 11:18:36  -118.182219c -4.59  -3.21
iter:  12 11:19:21  -118.182802c -5.21  -3.43
iter:  13 11:20:07  -118.182482c -5.38  -3.48
iter:  14 11:20:53  -118.181877c -5.16  -3.55
iter:  15 11:21:38  -118.181597c -5.59  -3.80
iter:  16 11:22:24  -118.181580c -6.08  -3.84
iter:  17 11:23:09  -118.181293c -6.13  -3.88
iter:  18 11:23:55  -118.181239c -6.51  -4.10c
iter:  19 11:24:40  -118.181272c -6.54  -4.22c
iter:  20 11:25:25  -118.181219c -6.99  -4.28c
iter:  21 11:26:09  -118.181267c -7.16  -4.45c
iter:  22 11:26:55  -118.181290c -7.04  -4.47c
iter:  23 11:27:40  -118.181321c -7.48c -4.60c

Converged after 23 iterations.

Dipole moment: (-3.434421, 2.170384, 0.041762) |e|*Ang

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

Kinetic:       -197.195813
Potential:      +21.462933
External:        +0.000000
XC:             +61.770032
Entropy (-ST):   -2.299452
Local:           -3.068747
--------------------------
Free energy:   -119.331047
Extrapolated:  -118.181321

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.34177    1.34974
  0   307     -0.32211    1.26068
  0   308     -0.29120    1.11181
  0   309     -0.25966    0.95460

  1   306     -0.28523    1.08227
  1   307     -0.26644    0.98850
  1   308     -0.25127    0.91284
  1   309     -0.22661    0.79240


Fermi level: -0.26874

No gap

Forces in eV/Ang:
  0 Pd   -0.07015   -0.00841   -0.04880
  1 Pd    0.02356   -0.02336   -0.02155
  2 Pd    0.00972    0.09457    0.01573
  3 Au    0.06805   -0.01775    0.05223
  4 Pd    0.00486   -0.01171   -0.06462
  5 Pd    0.00171   -0.00259   -0.01057
  6 Au    0.00300    0.20334    0.02715
  7 Pd    0.12836   -0.02199    0.08061
  8 Pd   -0.04897   -0.08370    0.05419
  9 Pd    0.03332   -0.07342   -0.01559
 10 Au   -0.04250    0.00390   -0.13718
 11 Pd    0.02107    0.02488   -0.01883
 12 Pd    0.01003   -0.08079   -0.05047
 13 Au   -0.13625    0.01101   -0.00782
 14 Au    0.01090   -0.04966    0.01274
 15 Pd    0.03418    0.02617   -0.03623
 16 Pd   -0.01226   -0.08330    0.03482
 17 Pd   -0.10315   -0.02236    0.12106
 18 Au   -0.18819    0.01486    0.09502
 19 Pd    0.02046    0.08405   -0.02854
 20 Au    0.16253    0.00594   -0.23195
 21 Pd    0.06290   -0.00418    0.01793
 22 Pd   -0.04885   -0.04183    0.02637
 23 Pd    0.00578   -0.07918   -0.00424
 24 Pd   -0.05541   -0.01393    0.01416
 25 Pd   -0.00848   -0.01968    0.01102
 26 Pd    0.00444    0.00139    0.00373
 27 Pd    0.01889   -0.09001    0.04551
 28 Pd   -0.13593   -0.02330    0.01563
 29 Au    0.05354   -0.01438    0.10611
 30 Pd   -0.08690   -0.04763   -0.02896
 31 Pd    0.09224    0.00382   -0.06723
 32 Pd   -0.04593    0.04307    0.02880
 33 Pd    0.01306    0.07924    0.05403
 34 Pd    0.05928    0.00898   -0.01862
 35 Pd    0.05210    0.02140   -0.04982
 36 Pd   -0.04785    0.02231   -0.01997
 37 Pd    0.02150    0.10177    0.04745
 38 Pd    0.08619   -0.02552    0.05798
 39 Pd    0.10358    0.00536    0.04189
 40 Pd   -0.06480    0.07996   -0.04881

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.967185   -0.001379   10.004807    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.006433    1.991845    9.991382    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.961284    1.981564   11.995205    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.000154   -0.001592   11.996733    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975589   -0.015080   14.003432    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.025054    1.990817   14.024827    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.984727    1.981990   16.028417    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.002266   -0.017177   16.034427    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.979400   -0.023919   18.014160    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.013206    1.981213   18.036155    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.962142    4.011542    9.928014    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005555    6.030297    9.991119    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.961721    6.040128   11.991176    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.023424    4.011899   11.986962    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.971077    4.026030   14.013067    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.012091    6.033687   14.038448    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982126    6.041925   16.023059    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.031481    4.023407   16.028319    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.932794    4.032718   18.100515    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.997484    6.042500   18.018885    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.025994    4.011007   19.947610    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.019350   -0.000196   10.015032    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.966088    1.990902   10.025677    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.027841    1.995807   11.996394    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.977406   -0.000930   11.999031    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.013811   -0.001783   14.023649    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.950350    1.990300   13.992356    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004834    2.011767   16.007190    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.972437   -0.016558   16.009228    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.007963   -0.001141   18.063855    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.956672    1.996766   18.013873    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.022597    4.011135   10.004649    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.966963    6.031074   10.025301    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.029333    6.025665   12.006011    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.958728    4.011765   11.994908    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.020163    4.012546   14.018869    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.961275    6.033983   14.006006    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.005307    6.012696   16.007366    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.949322    4.022670   16.042002    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.026772    4.010181   18.022942    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.975062    6.027327   17.996829    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:28:49  -118.796451  -2.44
iter:   2 11:29:35  -121.212598  -2.47  -2.34
iter:   3 11:30:20  -118.624951  -2.76  -2.01
iter:   4 11:31:06  -118.237328  -3.57  -2.42
iter:   5 11:31:52  -118.229056  -4.28  -3.04
iter:   6 11:32:37  -118.221186c -4.29  -3.12
iter:   7 11:33:22  -118.221010c -4.56  -3.32
iter:   8 11:34:07  -118.219589c -5.21  -3.38
iter:   9 11:34:52  -118.219500c -5.52  -3.52
iter:  10 11:35:35  -118.221275c -5.44  -3.64
iter:  11 11:36:19  -118.219529c -5.69  -3.45
iter:  12 11:37:05  -118.219353c -6.07  -3.82
iter:  13 11:37:51  -118.219174c -6.29  -3.94
iter:  14 11:38:36  -118.219027c -6.08  -4.07c
iter:  15 11:39:22  -118.218990c -6.60  -4.24c
iter:  16 11:40:09  -118.219087c -6.75  -4.26c
iter:  17 11:40:53  -118.218977c -7.24  -4.27c
iter:  18 11:41:38  -118.218991c -7.36  -4.33c
iter:  19 11:42:24  -118.218988c -7.13  -4.47c
iter:  20 11:43:10  -118.218985c -7.59c -4.59c

Converged after 20 iterations.

Dipole moment: (-3.412436, 3.581449, 0.038929) |e|*Ang

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

Kinetic:       -198.582149
Potential:      +22.593384
External:        +0.000000
XC:             +61.986872
Entropy (-ST):   -2.297041
Local:           -3.068572
--------------------------
Free energy:   -119.367506
Extrapolated:  -118.218985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.34564    1.35496
  0   307     -0.32327    1.25359
  0   308     -0.29363    1.11062
  0   309     -0.26460    0.96596

  1   306     -0.28730    1.07927
  1   307     -0.26738    0.97982
  1   308     -0.25367    0.91148
  1   309     -0.22594    0.77644


Fermi level: -0.27142

No gap

Forces in eV/Ang:
  0 Pd   -0.01958    0.00611   -0.00332
  1 Pd    0.00458   -0.00413    0.01319
  2 Pd    0.04407    0.04861   -0.01580
  3 Au   -0.02807    0.00372   -0.00493
  4 Pd    0.01383    0.02248    0.03585
  5 Pd   -0.01698    0.02314    0.00593
  6 Au    0.00767    0.00823    0.03583
  7 Pd   -0.01923    0.04028    0.01172
  8 Pd   -0.04285   -0.00352   -0.01161
  9 Pd   -0.01326   -0.05106   -0.04303
 10 Au   -0.01683   -0.00466   -0.07566
 11 Pd    0.01835    0.00218    0.00595
 12 Pd    0.03950   -0.06277   -0.02617
 13 Au   -0.04306    0.00510   -0.03880
 14 Au    0.02023    0.00550    0.00500
 15 Pd   -0.01396   -0.04225   -0.01681
 16 Pd    0.00327   -0.03875   -0.01496
 17 Pd   -0.04298   -0.00779    0.07580
 18 Au   -0.08779    0.00168    0.07471
 19 Pd    0.00202    0.02358   -0.02174
 20 Au    0.11158    0.01343   -0.12695
 21 Pd    0.00949   -0.00936   -0.03086
 22 Pd   -0.00519   -0.01561   -0.01058
 23 Pd   -0.06144    0.02852    0.01745
 24 Pd    0.02875    0.00293    0.03877
 25 Pd   -0.02545    0.01510   -0.00536
 26 Pd    0.04236    0.00625    0.03760
 27 Pd   -0.00966   -0.01023    0.01662
 28 Pd    0.03108    0.04777   -0.01417
 29 Au    0.02432   -0.00840    0.12546
 30 Pd   -0.02026   -0.05214   -0.00322
 31 Pd    0.01918    0.00935   -0.00595
 32 Pd   -0.02076    0.01434   -0.01531
 33 Pd   -0.05975   -0.03150    0.01403
 34 Pd    0.05451    0.00372   -0.01155
 35 Pd   -0.02482    0.00061   -0.00727
 36 Pd    0.03818   -0.02687    0.00865
 37 Pd   -0.01347   -0.01432    0.02850
 38 Pd    0.03365   -0.01145   -0.02515
 39 Pd    0.08689    0.01402   -0.02421
 40 Pd   -0.04699    0.05453    0.01127

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.959909   -0.000932   10.003368    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.009233    1.989022    9.991615    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.964796    1.988676   11.992320    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.999021   -0.001794   11.996678    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976282   -0.013954   14.005659    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.026217    1.992369   14.026892    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985512    1.986814   16.035658    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004479   -0.014092   16.040589    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.970860   -0.029670   18.013345    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.014547    1.969038   18.031207    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.955546    4.011078    9.905069    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.010123    6.032931    9.990385    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.964646    6.031433   11.984333    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.016465    4.013071   11.979184    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.972355    4.026961   14.014409    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.013235    6.030471   14.038033    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.981530    6.036742   16.022773    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.026455    4.023015   16.044087    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.908411    4.035851   18.122776    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.998828    6.051342   18.014613    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.050362    4.013097   19.913649    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.024891   -0.001667   10.012912    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.961986    1.985785   10.027866    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.022561    1.996309   11.997715    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.979153   -0.001050   12.004221    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011601   -0.000460   14.024656    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.952844    1.989533   13.995706    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004694    2.008248   16.009918    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971470   -0.012388   16.006918    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.014035   -0.002898   18.089525    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.948217    1.986971   18.011641    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.030773    4.012599   10.002252    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.960852    6.036071   10.026856    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.024682    6.024710   12.009721    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.965566    4.012665   11.991527    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.020622    4.013477   14.017195    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.962784    6.032851   14.006064    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004764    6.013412   16.011851    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.952998    4.021582   16.043110    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.045316    4.012244   18.020950    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.965572    6.038716   17.994125    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:44:19  -118.649149  -2.69
iter:   2 11:45:05  -124.077378  -2.31  -2.41
iter:   3 11:45:50  -118.499911  -2.73  -1.87
iter:   4 11:46:36  -118.254150  -3.43  -2.56
iter:   5 11:47:23  -118.249330c -4.17  -3.16
iter:   6 11:48:08  -118.243396c -4.57  -3.20
iter:   7 11:48:55  -118.244440c -5.03  -3.44
iter:   8 11:49:41  -118.242166c -5.28  -3.39
iter:   9 11:50:28  -118.242062c -5.69  -3.66
iter:  10 11:51:15  -118.241969c -5.61  -3.78
iter:  11 11:52:02  -118.241852c -5.90  -3.77
iter:  12 11:52:48  -118.241747c -6.38  -4.03c
iter:  13 11:53:35  -118.241625c -6.56  -4.13c
iter:  14 11:54:21  -118.241623c -6.36  -4.08c
iter:  15 11:55:08  -118.241540c -6.82  -4.31c
iter:  16 11:55:55  -118.241620c -7.04  -4.48c
iter:  17 11:56:41  -118.241566c -7.58c -4.51c

Converged after 17 iterations.

Dipole moment: (-3.281830, 3.528420, 0.034790) |e|*Ang

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

Kinetic:       -199.790631
Potential:      +23.549939
External:        +0.000000
XC:             +62.202297
Entropy (-ST):   -2.293121
Local:           -3.056610
--------------------------
Free energy:   -119.388126
Extrapolated:  -118.241566

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.35090    1.35738
  0   307     -0.32550    1.24194
  0   308     -0.29890    1.11338
  0   309     -0.27085    0.97362

  1   306     -0.28996    1.06905
  1   307     -0.27104    0.97454
  1   308     -0.25803    0.90976
  1   309     -0.22914    0.76928


Fermi level: -0.27613

No gap

Forces in eV/Ang:
  0 Pd    0.00407    0.00343    0.00395
  1 Pd   -0.00219    0.00215   -0.00813
  2 Pd    0.02101    0.01328   -0.01628
  3 Au   -0.04619    0.00067   -0.00971
  4 Pd    0.03129    0.00939    0.02069
  5 Pd   -0.02938    0.03428    0.01214
  6 Au    0.00311   -0.00105    0.02675
  7 Pd   -0.01569    0.00617   -0.01686
  8 Pd   -0.02835    0.00792   -0.00325
  9 Pd   -0.01760   -0.01559   -0.01680
 10 Au   -0.00134   -0.00466   -0.03760
 11 Pd    0.00663   -0.00117   -0.01541
 12 Pd    0.02087   -0.00721   -0.01461
 13 Au   -0.00538   -0.00873   -0.03725
 14 Au    0.02990   -0.01220    0.01015
 15 Pd   -0.02045   -0.02367    0.01240
 16 Pd    0.00036   -0.01468    0.01075
 17 Pd   -0.02081   -0.00775    0.04598
 18 Au   -0.02392   -0.00214    0.03444
 19 Pd   -0.01840    0.00916   -0.01745
 20 Au    0.05993    0.00605   -0.02788
 21 Pd   -0.01602   -0.00347   -0.01337
 22 Pd    0.00355   -0.00279   -0.01464
 23 Pd   -0.01636    0.03442    0.01753
 24 Pd    0.02211    0.00290    0.03318
 25 Pd   -0.01562   -0.00206   -0.00759
 26 Pd    0.02542    0.02590    0.00515
 27 Pd   -0.01137    0.00645    0.01273
 28 Pd    0.01411    0.01215   -0.01253
 29 Au   -0.01588   -0.00424    0.06449
 30 Pd    0.01551   -0.02295    0.02447
 31 Pd   -0.00740    0.00320    0.00135
 32 Pd   -0.00363    0.00307   -0.02276
 33 Pd   -0.02195   -0.02522    0.00276
 34 Pd    0.01792   -0.01030   -0.00264
 35 Pd   -0.03253   -0.01272    0.01633
 36 Pd    0.02222   -0.01512    0.00657
 37 Pd   -0.01117    0.00345   -0.00142
 38 Pd    0.01641   -0.00385   -0.03146
 39 Pd    0.07692   -0.00044   -0.04802
 40 Pd   -0.00615    0.02027    0.02685

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.955991   -0.000482   10.002817    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.010796    1.987410    9.989474    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.968146    1.993715   11.988644    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.992845   -0.002192   11.995734    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.981109   -0.013069   14.007982    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.023291    1.997681   14.029939    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.986143    1.991140   16.043293    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005644   -0.013492   16.042160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.962290   -0.032942   18.013338    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.013692    1.960257   18.027400    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.951268    4.010292    9.885907    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.013546    6.034698    9.986813    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.967832    6.027221   11.978211    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.012182    4.012252   11.969759    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.977029    4.024922   14.016836    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.011818    6.027053   14.040540    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.980864    6.032345   16.025516    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.021277    4.021770   16.059295    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.890826    4.037776   18.140669    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996805    6.058427   18.009777    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.072198    4.014821   19.890562    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.026155   -0.002758   10.011215    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.959553    1.982270   10.027895    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.019880    1.999983   12.000445    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981867   -0.000945   12.011150    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.008939   -0.000918   14.024552    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.956250    1.992861   13.996688    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003461    2.006722   16.013301    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970159   -0.010490   16.004174    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.014723   -0.004457   18.111778    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.945243    1.978963   18.014030    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.034985    4.013637   10.000604    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.956767    6.039633   10.025400    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.021488    6.022404   12.012400    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.970542    4.011460   11.989217    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.017527    4.012182   14.018744    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.964818    6.031371   14.006503    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003525    6.016139   16.013460    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.956924    4.020677   16.040724    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.066808    4.012843   18.013418    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.960103    6.047531   17.995521    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:57:48  -118.542843  -2.82
iter:   2 11:58:34  -123.438706  -2.41  -2.47
iter:   3 11:59:20  -118.435641  -2.85  -1.89
iter:   4 12:00:06  -118.257659  -3.56  -2.65
iter:   5 12:00:51  -118.257209c -4.29  -3.27
iter:   6 12:01:37  -118.252159c -4.85  -3.24
iter:   7 12:02:24  -118.252475c -5.17  -3.52
iter:   8 12:03:11  -118.251417c -5.52  -3.54
iter:   9 12:03:58  -118.251665c -5.85  -3.77
iter:  10 12:04:43  -118.251138c -5.89  -3.78
iter:  11 12:05:31  -118.251080c -6.00  -3.97
iter:  12 12:06:17  -118.251076c -6.37  -4.05c
iter:  13 12:07:02  -118.250983c -6.76  -4.20c
iter:  14 12:07:47  -118.251024c -6.59  -4.16c
iter:  15 12:08:32  -118.250956c -6.74  -4.35c
iter:  16 12:09:16  -118.251048c -6.96  -4.43c
iter:  17 12:10:03  -118.250980c -7.49c -4.40c

Converged after 17 iterations.

Dipole moment: (-3.123885, 3.653591, 0.030348) |e|*Ang

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

Kinetic:       -201.010989
Potential:      +24.530564
External:        +0.000000
XC:             +62.431903
Entropy (-ST):   -2.289125
Local:           -3.057895
--------------------------
Free energy:   -119.395543
Extrapolated:  -118.250980

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.35416    1.35552
  0   307     -0.32693    1.23136
  0   308     -0.30330    1.11690
  0   309     -0.27528    0.97736

  1   306     -0.29177    1.05976
  1   307     -0.27356    0.96879
  1   308     -0.26209    0.91167
  1   309     -0.23186    0.76474


Fermi level: -0.27981

No gap

Forces in eV/Ang:
  0 Pd    0.00855    0.00303    0.00494
  1 Pd   -0.00284    0.00085   -0.01402
  2 Pd   -0.00135   -0.00731   -0.01357
  3 Au   -0.00064    0.00883   -0.00096
  4 Pd    0.00813    0.00738    0.02154
  5 Pd   -0.00700    0.00743    0.00544
  6 Au   -0.01079   -0.02910    0.01074
  7 Pd   -0.01707    0.00478   -0.01953
  8 Pd   -0.00153    0.01782   -0.00053
  9 Pd   -0.00928    0.00475    0.01343
 10 Au    0.00366    0.00059    0.00129
 11 Pd   -0.00333   -0.00518   -0.01714
 12 Pd   -0.00328   -0.00321    0.00365
 13 Au    0.01084    0.00253   -0.01344
 14 Au    0.01840    0.00970   -0.00753
 15 Pd   -0.01267   -0.02117    0.00803
 16 Pd   -0.00671    0.00614    0.00876
 17 Pd    0.00979    0.00460    0.01680
 18 Au    0.02730   -0.00117    0.01218
 19 Pd   -0.01470   -0.00870    0.00148
 20 Au    0.02308    0.00121    0.01202
 21 Pd   -0.02413    0.00658    0.02282
 22 Pd    0.00706    0.00122   -0.00273
 23 Pd   -0.00610    0.00358    0.01044
 24 Pd    0.00795    0.00461    0.00973
 25 Pd   -0.01292    0.01274   -0.01442
 26 Pd    0.00706    0.00473    0.00149
 27 Pd   -0.00238   -0.00506   -0.00067
 28 Pd    0.00412    0.00567   -0.00943
 29 Au   -0.03093    0.00303    0.00308
 30 Pd    0.02511   -0.01512    0.02638
 31 Pd   -0.01582   -0.00188    0.00773
 32 Pd    0.01060   -0.00478   -0.00434
 33 Pd   -0.00536   -0.01414    0.00029
 34 Pd    0.00189    0.00439    0.00314
 35 Pd   -0.02928   -0.00043    0.01938
 36 Pd    0.01778   -0.01604   -0.00060
 37 Pd   -0.00283   -0.00134   -0.00837
 38 Pd    0.00696    0.00804   -0.02864
 39 Pd    0.01477   -0.00095   -0.03249
 40 Pd    0.01094    0.00028    0.01983

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.098    22.097   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     77.519    77.519   1.5% ||
Hamiltonian:                                12.261     0.064   0.0% |
 Atomic:                                     3.117     2.511   0.0% |
  XC Correction:                             0.606     0.606   0.0% |
 Calculate atomic Hamiltonians:              6.096     6.096   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.042     0.042   0.0% |
 XC 3D grid:                                 2.940     2.940   0.1% |
LCAO initialization:                        74.507     0.329   0.0% |
 LCAO eigensolver:                           5.402     0.002   0.0% |
  Calculate projections:                     0.027     0.027   0.0% |
  DenseAtomicCorrection:                     0.026     0.026   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.263     0.263   0.0% |
  Potential matrix:                          5.041     5.041   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              67.572    67.572   1.3% ||
 Set positions (LCAO WFS):                   1.204     0.216   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.709     0.709   0.0% |
  ST tci:                                    0.216     0.216   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.459     0.459   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                4829.963   112.060   2.2% ||
 Davidson:                                4088.576   736.499  14.6% |-----|
  Apply H:                                 387.235   376.591   7.5% |--|
   HMM T:                                   10.644    10.644   0.2% |
  Subspace diag:                           691.163     0.030   0.0% |
   calc_h_matrix:                          513.925   120.369   2.4% ||
    Apply H:                               393.556   382.458   7.6% |--|
     HMM T:                                 11.099    11.099   0.2% |
   diagonalize:                             12.127    12.127   0.2% |
   rotate_psi:                             165.081   165.081   3.3% ||
  calc. matrices:                         1483.012   704.652  14.0% |-----|
   Apply H:                                778.360   756.648  15.0% |-----|
    HMM T:                                  21.712    21.712   0.4% |
  diagonalize:                             467.169   467.169   9.3% |---|
  rotate_psi:                              323.498   323.498   6.4% |--|
 Density:                                  396.009     0.005   0.0% |
  Atomic density matrices:                   1.222     1.222   0.0% |
  Mix:                                     160.366   160.366   3.2% ||
  Multipole moments:                         0.086     0.086   0.0% |
  Pseudo density:                          234.330   234.324   4.6% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              218.197     1.367   0.0% |
  Atomic:                                   29.402    16.503   0.3% |
   XC Correction:                           12.900    12.900   0.3% |
  Calculate atomic Hamiltonians:           125.542   125.542   2.5% ||
  Communicate:                               0.040     0.040   0.0% |
  Poisson:                                   0.838     0.838   0.0% |
  XC 3D grid:                               61.007    61.007   1.2% |
 Orthonormalize:                            15.121     0.002   0.0% |
  calc_s_matrix:                             2.767     2.767   0.1% |
  inverse-cholesky:                          0.217     0.217   0.0% |
  projections:                               8.058     8.058   0.2% |
  rotate_psi_s:                              4.075     4.075   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      27.938    27.938   0.6% |
-------------------------------------------------------------------
Total:                                              5044.773 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:10:19 2023
