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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 08:35:51 2023
Arch:   x86_64
Pid:    78838
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8145073.452994

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.70 MiB
  Calculator: 499.86 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 430.73 MiB
      Arrays psit_nG: 196.88 MiB
      Eigensolver: 220.13 MiB
      Projections: 2.02 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 40
Number of atomic orbitals: 459
Number of bands in calculation: 367
Number of valence electrons: 605
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     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 Au     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 Au     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 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 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 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 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 08:38:10  -152.929305
iter:   2 08:38:50  -142.906682  -1.21  -1.19
iter:   3 08:39:38  -137.753230  -1.63  -1.26
iter:   4 08:40:25  -185.124727  -0.81  -1.29
iter:   5 08:41:06  -134.077673  -0.75  -1.20
iter:   6 08:41:55  -123.255908  -1.66  -1.66
iter:   7 08:42:38  -119.553109  -1.89  -1.78
iter:   8 08:43:27  -119.484345  -2.11  -1.84
iter:   9 08:44:16  -117.296560  -1.99  -1.94
iter:  10 08:45:01  -117.123311  -2.86  -2.09
iter:  11 08:45:49  -116.955121  -3.25  -2.15
iter:  12 08:46:40  -116.799553  -2.95  -2.20
iter:  13 08:47:23  -116.871112c -2.93  -2.34
iter:  14 08:48:13  -116.657229c -3.33  -2.37
iter:  15 08:48:57  -116.641177c -3.98  -2.60
iter:  16 08:49:45  -116.645806c -4.09  -2.70
iter:  17 08:50:34  -116.630346c -3.73  -2.72
iter:  18 08:51:16  -116.619468c -4.33  -2.88
iter:  19 08:52:05  -116.618796c -4.54  -3.13
iter:  20 08:52:51  -116.616273c -4.92  -3.30
iter:  21 08:53:35  -116.616741c -5.47  -3.52
iter:  22 08:54:23  -116.615931c -5.60  -3.53
iter:  23 08:55:08  -116.616014c -5.84  -3.69
iter:  24 08:55:58  -116.616116c -6.21  -3.74
iter:  25 08:56:47  -116.616156c -6.26  -3.79
iter:  26 08:57:31  -116.616288c -6.49  -3.85
iter:  27 08:58:21  -116.616123c -6.30  -3.87
iter:  28 08:59:09  -116.616172c -6.29  -3.86
iter:  29 08:59:54  -116.616141c -6.91  -3.98
iter:  30 09:00:40  -116.616128c -6.60  -4.06c
iter:  31 09:01:24  -116.616221c -6.84  -4.24c
iter:  32 09:02:13  -116.616215c -7.22  -4.34c
iter:  33 09:03:02  -116.616229c -7.36  -4.55c
iter:  34 09:03:46  -116.616183c -7.36  -4.76c
iter:  35 09:04:37  -116.616193c -8.37c -4.93c

Converged after 35 iterations.

Dipole moment: (-3.870227, -0.025789, 0.022086) |e|*Ang

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

Kinetic:       -202.853975
Potential:      +24.980497
External:        +0.000000
XC:             +65.521536
Entropy (-ST):   -2.364509
Local:           -3.081997
--------------------------
Free energy:   -117.798447
Extrapolated:  -116.616193

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.55573    1.44363
  0   301     -0.54276    1.39007
  0   302     -0.50692    1.22861
  0   303     -0.46778    1.03700

  1   300     -0.48267    1.11100
  1   301     -0.45885    0.99233
  1   302     -0.41458    0.77491
  1   303     -0.41082    0.75715


Fermi level: -0.46038

No gap

Forces in eV/Ang:
  0 Pd   -0.08415    0.09012    0.09357
  1 Au    0.12668   -0.12317   -0.32466
  2 Pd   -0.15737   -0.15516    0.22463
  3 Pd    0.00687    0.00022    0.23508
  4 Pd    0.00616    0.00229    0.01562
  5 Pd   -0.00675    0.00395   -0.01893
  6 Pd   -0.15742   -0.14807   -0.21448
  7 Pd   -0.14332   -0.14609   -0.21548
  8 Pd   -0.08412   -0.09628   -0.20439
  9 Au   -0.00091    0.00077    0.36455
 10 Au   -0.11855   -0.12001   -0.38775
 11 Au    0.12576    0.12642   -0.33521
 12 Pd   -0.01195    0.14795    0.34597
 13 Pd    0.14925   -0.00531    0.34553
 14 Pd    0.01171   -0.00126    0.05945
 15 Pd   -0.00361   -0.00396    0.02168
 16 Pd   -0.01183    0.15912   -0.09712
 17 Pd    0.14877    0.14797   -0.21444
 18 Au   -0.12391    0.12522    0.32127
 19 Pd   -0.00296   -0.00432   -0.13765
 20 Pd    0.07533    0.08220    0.10077
 21 Pd   -0.08421   -0.08398    0.20942
 22 Pd    0.16392   -0.00252    0.10482
 23 Pd   -0.00227    0.15622    0.10477
 24 Pd   -0.01044    0.00152    0.01101
 25 Pd    0.00238    0.00242   -0.01823
 26 Pd    0.15747    0.14280   -0.21396
 27 Pd    0.15343   -0.00193   -0.09581
 28 Au    0.11928   -0.12502    0.31481
 29 Pd    0.00642    0.00503   -0.13816
 30 Pd    0.07994   -0.09386    0.09357
 31 Au   -0.12055    0.12423   -0.31939
 32 Pd    0.00766    0.00714    0.23553
 33 Pd   -0.15362   -0.15067    0.22414
 34 Pd    0.00000    0.00277    0.01555
 35 Pd    0.00379   -0.00665    0.02564
 36 Pd    0.01296   -0.15460   -0.09883
 37 Pd   -0.15802    0.00200   -0.09583
 38 Pd    0.08549    0.09624   -0.20435
 39 Pd    0.00412   -0.00377   -0.13942

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.979795    0.009012   10.009357    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.006325    1.993131    9.967534    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.972472    1.989932   12.027911    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994343    0.000022   12.028956    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988826    0.000229   14.012457    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992982    2.005842   14.009002    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972467    1.990640   15.994895    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979324   -0.014609   15.994794    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.979797   -0.009628   18.001351    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993565    2.005525   18.058244    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.976354    3.998894    9.961225    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.006233    6.028984    9.966479    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987014    6.031137   12.040044    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.008582    4.010364   12.040001    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989380    4.010769   14.016840    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993295    6.015947   14.013063    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987026    6.032254   16.006630    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.008533    4.025692   15.994898    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.975818    4.023417   18.053917    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993361    6.015911   18.008025    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.006637    0.008220   10.010077    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.974341    1.997050   10.020942    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.015496    2.005196   12.015929    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982534    0.015622   12.015924    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.998060    0.000152   14.011996    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982999    2.005689   14.009072    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.014851    2.019727   15.994946    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.998104   -0.000193   16.006761    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.011032   -0.012502   18.053270    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983404    2.005950   18.007974    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.007098    4.001509   10.009357    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.970707    6.028765    9.968061    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999870    6.017057   12.029000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.967400    3.995828   12.027861    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.011172   14.012449    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983141    6.015677   14.013459    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.000400    6.000883   16.006459    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.966959    4.011095   16.006759    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.007653    4.020519   18.001355    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983174    6.015965   18.007847    ( 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 09:05:55  -122.047462  -1.60
iter:   2 09:06:48  -124.418364  -1.66  -1.84
iter:   3 09:07:35  -121.861903  -2.00  -1.80
iter:   4 09:08:26  -117.493112  -2.50  -1.88
iter:   5 09:09:15  -116.941964  -3.13  -2.24
iter:   6 09:10:04  -116.795590  -3.40  -2.52
iter:   7 09:10:56  -116.771293c -4.02  -2.75
iter:   8 09:11:46  -116.756594c -4.01  -2.84
iter:   9 09:12:34  -116.754556c -4.18  -2.99
iter:  10 09:13:27  -116.749905c -4.58  -3.12
iter:  11 09:14:13  -116.748303c -5.17  -3.28
iter:  12 09:15:04  -116.748238c -5.13  -3.35
iter:  13 09:15:56  -116.746906c -5.22  -3.40
iter:  14 09:16:41  -116.747859c -5.43  -3.53
iter:  15 09:17:32  -116.746883c -5.70  -3.59
iter:  16 09:18:23  -116.747041c -5.85  -3.79
iter:  17 09:19:09  -116.747134c -5.86  -3.85
iter:  18 09:20:00  -116.747061c -6.22  -3.93
iter:  19 09:20:52  -116.747152c -6.49  -4.01c
iter:  20 09:21:39  -116.746918c -6.50  -4.07c
iter:  21 09:22:33  -116.746838c -6.84  -4.07c
iter:  22 09:23:24  -116.746811c -7.40c -4.23c

Converged after 22 iterations.

Dipole moment: (-3.614847, 0.128395, 0.023560) |e|*Ang

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

Kinetic:       -206.757085
Potential:      +28.166207
External:        +0.000000
XC:             +66.219805
Entropy (-ST):   -2.357329
Local:           -3.197073
--------------------------
Free energy:   -117.925476
Extrapolated:  -116.746811

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.56115    1.43782
  0   301     -0.54952    1.38963
  0   302     -0.51548    1.23662
  0   303     -0.46889    1.00821

  1   300     -0.48625    1.09474
  1   301     -0.46230    0.97529
  1   302     -0.42854    0.80885
  1   303     -0.41576    0.74809


Fermi level: -0.46725

No gap

Forces in eV/Ang:
  0 Pd   -0.01929    0.02014    0.11993
  1 Au    0.01957   -0.01705   -0.04383
  2 Pd    0.06673    0.06117   -0.01347
  3 Pd    0.02160    0.01379    0.00418
  4 Pd   -0.01794    0.00204   -0.00310
  5 Pd    0.00898   -0.00844    0.03558
  6 Pd    0.05897    0.08658    0.03555
  7 Pd    0.09618    0.06966    0.03468
  8 Pd   -0.01293   -0.01930   -0.12136
  9 Au   -0.00000    0.00037    0.03216
 10 Au   -0.01039   -0.01108   -0.01096
 11 Au    0.00677    0.00715   -0.04980
 12 Pd   -0.02300   -0.06840   -0.08202
 13 Pd   -0.06678   -0.01378   -0.08635
 14 Pd   -0.01731    0.00052    0.05558
 15 Pd    0.00852    0.00745    0.01196
 16 Pd   -0.02884   -0.07893   -0.03633
 17 Pd   -0.08569   -0.06924    0.03861
 18 Au   -0.01881    0.01943    0.04206
 19 Pd   -0.00076   -0.00170   -0.11618
 20 Pd    0.02923    0.02971    0.12134
 21 Pd   -0.02519   -0.02484    0.11288
 22 Pd   -0.05884   -0.02397    0.05310
 23 Pd   -0.02502   -0.06929    0.05640
 24 Pd    0.01837    0.00094    0.07934
 25 Pd   -0.00900   -0.01006    0.03307
 26 Pd   -0.05928   -0.09605    0.03183
 27 Pd   -0.08913   -0.01947   -0.04226
 28 Au    0.01824   -0.02035    0.03743
 29 Pd    0.00243    0.00148   -0.11125
 30 Pd    0.01623   -0.02268    0.12001
 31 Au   -0.01682    0.01941   -0.04195
 32 Pd    0.02353    0.02289    0.00682
 33 Pd    0.06253    0.07676   -0.00934
 34 Pd    0.01963    0.00040   -0.00333
 35 Pd   -0.00807    0.00818    0.01274
 36 Pd    0.03019    0.08924   -0.03948
 37 Pd    0.08002    0.01844   -0.03953
 38 Pd    0.01406    0.01896   -0.12128
 39 Pd    0.00053   -0.00038   -0.11012

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.976812    0.012155   10.022515    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.009870    1.989882    9.959081    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977166    1.994098   12.029382    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996588    0.001403   12.032323    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987110    0.000462   14.012343    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993794    2.005048   14.012320    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976385    1.997435   15.995757    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.987138   -0.009480   15.995558    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977450   -0.012764   17.986658    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993553    2.005571   18.066031    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.973829    3.996281    9.955265    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.008487    6.031285    9.957296    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.984566    6.026158   12.036188    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.003780    4.008921   12.035706    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987797    4.010805   14.023140    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994101    6.016641   14.014530    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983995    6.026362   16.001781    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.001837    4.020629   15.996067    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.972383    4.026930   18.062150    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993248    6.015686   17.994687    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.010503    0.012220   10.023467    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.970767    1.993514   10.034850    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.011672    2.002769   12.022550    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.980006    0.010657   12.022875    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999764    0.000265   14.020063    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982130    2.004714   14.012147    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.010903    2.011919   15.995443    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.991122   -0.002163   16.001336    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.014351   -0.016105   18.060960    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983727    2.006161   17.995123    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.009723    3.998066   10.022524    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.967514    6.032264    9.959862    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.002317    6.019434   12.032636    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.971722    4.001609   12.029739    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.001066    4.011247   14.012312    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982382    6.016411   14.015054    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.003580    6.007862   16.001274    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.972974    4.012963   16.001607    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.010131    4.023621   17.986671    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983278    6.015880   17.995093    ( 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 09:24:41  -117.168720  -2.65
iter:   2 09:25:27  -119.752211  -2.51  -2.41
iter:   3 09:26:20  -116.889195  -2.85  -1.97
iter:   4 09:27:12  -116.806430  -3.92  -2.65
iter:   5 09:27:58  -116.776625c -4.48  -2.90
iter:   6 09:28:49  -116.773852c -4.82  -3.26
iter:   7 09:29:44  -116.773185c -5.12  -3.41
iter:   8 09:30:31  -116.772413c -5.01  -3.52
iter:   9 09:31:24  -116.772370c -5.64  -3.72
iter:  10 09:32:17  -116.772063c -6.01  -3.81
iter:  11 09:33:04  -116.771836c -5.91  -3.84
iter:  12 09:33:56  -116.771815c -6.05  -4.02c
iter:  13 09:34:48  -116.771733c -6.53  -4.12c
iter:  14 09:35:35  -116.771845c -6.55  -4.23c
iter:  15 09:36:27  -116.771864c -6.84  -4.32c
iter:  16 09:37:18  -116.771984c -7.01  -4.36c
iter:  17 09:38:06  -116.771904c -7.27  -4.37c
iter:  18 09:38:57  -116.771882c -7.25  -4.54c
iter:  19 09:39:49  -116.771881c -7.87c -4.63c

Converged after 19 iterations.

Dipole moment: (-3.561284, 0.108004, 0.024241) |e|*Ang

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

Kinetic:       -207.197398
Potential:      +28.614283
External:        +0.000000
XC:             +66.090528
Entropy (-ST):   -2.354886
Local:           -3.101850
--------------------------
Free energy:   -117.949324
Extrapolated:  -116.771881

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.56308    1.43567
  0   301     -0.55360    1.39647
  0   302     -0.51794    1.23661
  0   303     -0.46995    1.00121

  1   300     -0.48658    1.08415
  1   301     -0.46406    0.97179
  1   302     -0.43439    0.82523
  1   303     -0.41947    0.75398


Fermi level: -0.46970

No gap

Forces in eV/Ang:
  0 Pd   -0.00971    0.01286    0.07808
  1 Au    0.00855   -0.01026   -0.02980
  2 Pd    0.03160    0.03146    0.02074
  3 Pd   -0.00059   -0.01224    0.01556
  4 Pd    0.00670   -0.00018    0.00895
  5 Pd   -0.00149    0.00748    0.01196
  6 Pd    0.02677    0.01543    0.01607
  7 Pd    0.01506    0.02674    0.01408
  8 Pd   -0.01212   -0.01597   -0.09503
  9 Au    0.00012    0.00027    0.02555
 10 Au   -0.00484   -0.00519   -0.01299
 11 Au    0.00924    0.00951   -0.01653
 12 Pd    0.00805   -0.03094   -0.03291
 13 Pd   -0.03035    0.00716   -0.02842
 14 Pd    0.00716    0.00057   -0.00535
 15 Pd   -0.00635   -0.00677    0.00438
 16 Pd    0.01017   -0.01159   -0.03895
 17 Pd   -0.01497   -0.02664    0.00952
 18 Au   -0.00821    0.00915    0.03970
 19 Pd   -0.00055   -0.00115   -0.08110
 20 Pd    0.01281    0.01282    0.06540
 21 Pd   -0.01575   -0.01547    0.08296
 22 Pd   -0.03170    0.00429    0.06983
 23 Pd    0.00409   -0.03152    0.06491
 24 Pd   -0.00460    0.00091    0.00937
 25 Pd    0.00478    0.00435    0.00797
 26 Pd   -0.02628   -0.01406    0.02000
 27 Pd   -0.01008    0.00993   -0.02827
 28 Au    0.00855   -0.00943    0.04058
 29 Pd    0.00109    0.00052   -0.07360
 30 Pd    0.01114   -0.01117    0.07815
 31 Au   -0.01015    0.00851   -0.03222
 32 Pd   -0.01266   -0.00014    0.01059
 33 Pd    0.03198    0.03093    0.01580
 34 Pd   -0.01138   -0.00479    0.00886
 35 Pd    0.00726   -0.00148   -0.00395
 36 Pd   -0.00936    0.01085   -0.03440
 37 Pd    0.01210   -0.01036   -0.03227
 38 Pd    0.01305    0.01558   -0.09501
 39 Pd    0.00033   -0.00023   -0.05586

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973480    0.015666   10.037211    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.013829    1.986254    9.949641    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.982409    1.998751   12.031026    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.999095    0.002945   12.036083    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.985195    0.000722   14.012216    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994702    2.004161   14.016025    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.980760    2.005024   15.996719    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995864   -0.003752   15.996410    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.974829   -0.016266   17.970250    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993540    2.005623   18.074727    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.971009    3.993364    9.948610    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.011004    6.033854    9.947042    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.981832    6.020597   12.031881    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.998419    4.007309   12.030909    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986028    4.010845   14.030176    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.995001    6.017417   14.016168    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.980610    6.019783   15.996366    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994358    4.014975   15.997372    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.968548    4.030853   18.071344    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993121    6.015436   17.979792    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.014821    0.016688   10.038420    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.966776    1.989565   10.050382    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.007401    2.000059   12.029945    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.977182    0.005112   12.030638    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.001668    0.000391   14.029071    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.981158    2.003625   14.015582    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.006493    2.003200   15.995998    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.983324   -0.004363   15.995278    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.018057   -0.020128   18.069547    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.984089    2.006397   17.980772    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.012654    3.994220   10.037229    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.963948    6.036171    9.950706    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.005051    6.022089   12.036696    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.976549    4.008065   12.031837    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.003257    4.011330   14.012158    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.981534    6.017230   14.016835    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.007131    6.015656   15.995484    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.979690    4.015049   15.995853    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.012898    4.027085   17.970273    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983395    6.015785   17.980849    ( 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 09:41:05  -117.208824  -2.56
iter:   2 09:41:50  -118.841553  -2.56  -2.38
iter:   3 09:42:41  -117.165590  -2.84  -2.04
iter:   4 09:43:34  -116.822817  -3.62  -2.40
iter:   5 09:44:23  -116.791677  -4.45  -2.86
iter:   6 09:45:14  -116.787975c -4.71  -3.19
iter:   7 09:46:07  -116.787134c -5.01  -3.36
iter:   8 09:46:56  -116.786284c -4.95  -3.47
iter:   9 09:47:48  -116.786406c -5.48  -3.65
iter:  10 09:48:40  -116.785822c -5.90  -3.73
iter:  11 09:49:29  -116.785540c -5.85  -3.80
iter:  12 09:50:22  -116.785494c -5.91  -3.97
iter:  13 09:51:13  -116.785407c -6.46  -4.09c
iter:  14 09:52:01  -116.785534c -6.43  -4.19c
iter:  15 09:52:52  -116.785556c -6.72  -4.27c
iter:  16 09:53:40  -116.785741c -6.91  -4.32c
iter:  17 09:54:23  -116.785596c -7.14  -4.27c
iter:  18 09:55:15  -116.785580c -7.17  -4.52c
iter:  19 09:56:03  -116.785566c -7.75c -4.65c

Converged after 19 iterations.

Dipole moment: (-3.502733, 0.085807, 0.025321) |e|*Ang

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

Kinetic:       -205.796463
Potential:      +27.412621
External:        +0.000000
XC:             +65.871298
Entropy (-ST):   -2.351677
Local:           -3.097184
--------------------------
Free energy:   -117.961405
Extrapolated:  -116.785566

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.56492    1.43371
  0   301     -0.55740    1.40268
  0   302     -0.51995    1.23509
  0   303     -0.47085    0.99411

  1   300     -0.48625    1.07096
  1   301     -0.46577    0.96873
  1   302     -0.44059    0.84406
  1   303     -0.42317    0.76046


Fermi level: -0.47203

No gap

Forces in eV/Ang:
  0 Pd    0.00482   -0.00003    0.04740
  1 Au   -0.00865    0.00217   -0.00130
  2 Pd    0.00949    0.01853    0.03458
  3 Pd   -0.02470   -0.03922    0.00898
  4 Pd    0.03202   -0.00213    0.01793
  5 Pd   -0.01273    0.02432   -0.01141
  6 Pd    0.01078   -0.04494    0.01788
  7 Pd   -0.05657   -0.00174    0.01556
  8 Pd   -0.00251   -0.00291   -0.07458
  9 Au    0.00041   -0.00001    0.01186
 10 Au    0.00206    0.00229   -0.00491
 11 Au    0.00686    0.00712    0.03264
 12 Pd    0.04157   -0.00894   -0.01740
 13 Pd   -0.00975    0.02940   -0.00393
 14 Pd    0.03272   -0.00024   -0.07728
 15 Pd   -0.02188   -0.02160   -0.00750
 16 Pd    0.05250    0.04392   -0.03630
 17 Pd    0.04406    0.00089    0.00119
 18 Au    0.00826   -0.00707    0.02869
 19 Pd    0.00004   -0.00013   -0.05352
 20 Pd   -0.00928   -0.01054    0.01857
 21 Pd    0.00366    0.00382    0.05841
 22 Pd   -0.01850    0.03418    0.08150
 23 Pd    0.03498   -0.00600    0.06719
 24 Pd   -0.02935    0.00154   -0.06642
 25 Pd    0.01951    0.01974   -0.01659
 26 Pd   -0.00905    0.05948    0.03069
 27 Pd    0.06032    0.04138   -0.00628
 28 Au   -0.00684    0.00747    0.03595
 29 Pd   -0.00085   -0.00096   -0.04292
 30 Pd    0.00145    0.00608    0.04749
 31 Au    0.00210   -0.00848   -0.00848
 32 Pd   -0.05131   -0.02519   -0.00431
 33 Pd    0.01790   -0.00342    0.01964
 34 Pd   -0.04328   -0.01060    0.01803
 35 Pd    0.02392   -0.01215   -0.02613
 36 Pd   -0.05262   -0.05796   -0.02237
 37 Pd   -0.04479   -0.04104   -0.01849
 38 Pd    0.00328    0.00248   -0.07471
 39 Pd   -0.00035    0.00035   -0.00763

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.972239    0.017526   10.050075    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.014996    1.984551    9.944452    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.986108    2.003131   12.035753    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997703   -0.000538   12.039119    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987700    0.000626   14.014116    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993779    2.006359   14.016698    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984149    2.003999   15.999085    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994161   -0.001023   15.998463    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.973155   -0.018446   17.953478    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993577    2.005650   18.080699    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.969717    3.992046    9.944448    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.013115    6.036022    9.945134    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.984947    6.016790   12.027883    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994626    4.009681   12.028128    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988690    4.010839   14.025416    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993077    6.015458   14.016209    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984581    6.021226   15.989541    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995344    4.012192   15.998091    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.967403    4.032174   18.079398    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993059    6.015289   17.966136    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.016085    0.017894   10.048271    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.965065    1.987894   10.064933    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.003226    2.002384   12.042742    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.979535    0.001638   12.042063    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999446    0.000626   14.026504    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982786    2.005217   14.015549    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.003276    2.005223   15.999551    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.985924   -0.000987   15.991399    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.019288   -0.021457   18.078074    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.984186    2.006416   17.968557    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.014370    3.992845   10.050108    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.962272    6.037328    9.944883    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.000868    6.020720   12.038436    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.980952    4.010986   12.035168    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999666    4.010217   14.014056    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983708    6.016326   14.014917    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.003234    6.013312   15.989985    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.978223    4.011650   15.990799    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.014732    4.029198   17.953491    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983418    6.015771   17.972546    ( 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 09:57:08  -117.096845  -2.69
iter:   2 09:58:01  -117.056511  -2.81  -2.44
iter:   3 09:58:56  -117.113949c -3.33  -2.56
iter:   4 09:59:46  -116.801461  -3.91  -2.45
iter:   5 10:00:36  -116.797179  -4.57  -3.16
iter:   6 10:01:30  -116.796437c -4.80  -3.35
iter:   7 10:02:20  -116.796465c -5.19  -3.50
iter:   8 10:03:06  -116.796293c -5.36  -3.61
iter:   9 10:04:01  -116.796274c -5.76  -3.73
iter:  10 10:04:55  -116.796522c -5.66  -3.81
iter:  11 10:05:43  -116.795674c -5.89  -3.61
iter:  12 10:06:35  -116.795501c -6.33  -4.01c
iter:  13 10:07:30  -116.795474c -6.41  -4.13c
iter:  14 10:08:17  -116.795618c -6.45  -4.28c
iter:  15 10:09:10  -116.795639c -6.91  -4.41c
iter:  16 10:10:06  -116.795725c -7.25  -4.47c
iter:  17 10:10:57  -116.795686c -7.57c -4.49c

Converged after 17 iterations.

Dipole moment: (-3.556094, 0.138730, 0.025442) |e|*Ang

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

Kinetic:       -204.264123
Potential:      +26.125822
External:        +0.000000
XC:             +65.620059
Entropy (-ST):   -2.349605
Local:           -3.102641
--------------------------
Free energy:   -117.970488
Extrapolated:  -116.795686

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.56518    1.43310
  0   301     -0.55685    1.39865
  0   302     -0.52226    1.24407
  0   303     -0.47009    0.98829

  1   300     -0.48461    1.06080
  1   301     -0.46510    0.96333
  1   302     -0.44404    0.85895
  1   303     -0.42492    0.76680


Fermi level: -0.47244

No gap

Forces in eV/Ang:
  0 Pd    0.00191   -0.00086    0.01990
  1 Au   -0.00861    0.00822    0.03696
  2 Pd    0.00772   -0.00318    0.00880
  3 Pd   -0.02112   -0.00538   -0.00070
  4 Pd    0.03063    0.00277   -0.00344
  5 Pd   -0.01464    0.00756   -0.00243
  6 Pd    0.01130    0.00797   -0.00940
  7 Pd   -0.00005    0.00579   -0.01044
  8 Pd    0.00567    0.00230   -0.01121
  9 Au   -0.00070    0.00121    0.00266
 10 Au    0.00390    0.00155    0.00250
 11 Au   -0.00252   -0.00209    0.03264
 12 Pd    0.01708    0.00623   -0.00842
 13 Pd    0.00447    0.00875   -0.00774
 14 Pd    0.02245   -0.00112   -0.02155
 15 Pd   -0.01135   -0.01089   -0.00606
 16 Pd    0.01166   -0.01661   -0.01916
 17 Pd   -0.00929   -0.00543   -0.00659
 18 Au    0.01021   -0.00609   -0.02078
 19 Pd   -0.00103   -0.00107   -0.01070
 20 Pd   -0.00505   -0.00280    0.02027
 21 Pd    0.00788    0.00817    0.04860
 22 Pd   -0.01044    0.01834    0.02048
 23 Pd    0.02047   -0.00089    0.01984
 24 Pd   -0.02418   -0.00162   -0.01675
 25 Pd    0.01362    0.01396   -0.00191
 26 Pd   -0.00805   -0.00036   -0.00713
 27 Pd   -0.00639    0.00739   -0.01998
 28 Au   -0.00875    0.00653   -0.01449
 29 Pd    0.00030    0.00020   -0.00370
 30 Pd   -0.00170    0.00077    0.01992
 31 Au    0.00816   -0.00855    0.02984
 32 Pd   -0.01335   -0.02300   -0.00044
 33 Pd   -0.00507   -0.00186    0.00791
 34 Pd   -0.02347    0.00273   -0.00372
 35 Pd    0.00753   -0.01493   -0.00426
 36 Pd   -0.01045    0.00608   -0.02355
 37 Pd    0.01478   -0.00514   -0.02183
 38 Pd   -0.00493   -0.00291   -0.01134
 39 Pd    0.00140   -0.00107   -0.01712

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.861    17.861   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     76.993    76.993   1.3% ||
Hamiltonian:                                14.869     0.051   0.0% |
 Atomic:                                     7.763     7.072   0.1% |
  XC Correction:                             0.691     0.691   0.0% |
 Calculate atomic Hamiltonians:              4.266     4.266   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.040     0.040   0.0% |
 XC 3D grid:                                 2.745     2.745   0.0% |
LCAO initialization:                        77.689     0.365   0.0% |
 LCAO eigensolver:                           6.901     0.002   0.0% |
  Calculate projections:                     0.054     0.054   0.0% |
  DenseAtomicCorrection:                     0.028     0.028   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.351     0.351   0.0% |
  Potential matrix:                          6.414     6.414   0.1% |
  Sum over cells:                            0.042     0.042   0.0% |
 LCAO to grid:                              69.073    69.073   1.2% |
 Set positions (LCAO WFS):                   1.351     0.298   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.753     0.753   0.0% |
  ST tci:                                    0.230     0.230   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.671     0.671   0.0% |
Redistribute:                                0.023     0.023   0.0% |
SCF-cycle:                                5507.617   241.891   4.2% |-|
 Davidson:                                4575.906   897.631  15.7% |-----|
  Apply H:                                 480.794   472.339   8.3% |--|
   HMM T:                                    8.455     8.455   0.1% |
  Subspace diag:                           819.497     0.034   0.0% |
   calc_h_matrix:                          610.112   123.476   2.2% ||
    Apply H:                               486.636   477.873   8.3% |--|
     HMM T:                                  8.763     8.763   0.2% |
   diagonalize:                             35.321    35.321   0.6% |
   rotate_psi:                             174.029   174.029   3.0% ||
  calc. matrices:                         1731.182   801.758  14.0% |-----|
   Apply H:                                929.424   912.715  15.9% |-----|
    HMM T:                                  16.709    16.709   0.3% |
  diagonalize:                             310.404   310.404   5.4% |-|
  rotate_psi:                              336.398   336.398   5.9% |-|
 Density:                                  430.590     0.007   0.0% |
  Atomic density matrices:                   1.226     1.226   0.0% |
  Mix:                                     144.224   144.224   2.5% ||
  Multipole moments:                         0.095     0.095   0.0% |
  Pseudo density:                          285.039   285.032   5.0% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              244.998     1.264   0.0% |
  Atomic:                                   63.446    44.732   0.8% |
   XC Correction:                           18.714    18.714   0.3% |
  Calculate atomic Hamiltonians:           111.662   111.662   2.0% ||
  Communicate:                               0.024     0.024   0.0% |
  Poisson:                                   0.935     0.935   0.0% |
  XC 3D grid:                               67.667    67.667   1.2% |
 Orthonormalize:                            14.233     0.002   0.0% |
  calc_s_matrix:                             2.539     2.539   0.0% |
  inverse-cholesky:                          0.248     0.248   0.0% |
  projections:                               7.720     7.720   0.1% |
  rotate_psi_s:                              3.723     3.723   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      29.103    29.103   0.5% |
-------------------------------------------------------------------
Total:                                              5724.829 100.0%

Memory usage: 1013.24 MiB
Date: Mon Mar 27 10:11:16 2023
