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

User:   lacmarco@node064.cluster
Date:   Mon Mar 27 08:31:20 2023
Arch:   x86_64
Pid:    61547
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): 2

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

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

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: 184.10 MiB
  Calculator: 462.78 MiB
    Density: 27.02 MiB
      Arrays: 11.11 MiB
      Localized functions: 11.64 MiB
      Mixer: 4.27 MiB
    Hamiltonian: 7.55 MiB
      Arrays: 7.26 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.28 MiB
    Wavefunctions: 428.21 MiB
      Arrays psit_nG: 196.88 MiB
      Eigensolver: 220.13 MiB
      Projections: 1.01 MiB
      Projectors: 1.41 MiB
      PW-descriptor: 8.78 MiB

Total number of cores used: 16
Parallelization over k-points: 4
Domain decomposition: 1 x 1 x 4

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 Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    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 Au     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 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 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 Au     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 Au     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 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     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 Pd     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 08:32:46  -149.424073
iter:   2 08:33:11  -140.249694  -1.30  -1.21
iter:   3 08:33:36  -148.743240  -1.40  -1.27
iter:   4 08:33:59  -142.246320  -1.18  -1.24
iter:   5 08:34:22  -133.013628  -0.55  -1.31
iter:   6 08:34:47  -121.749916  -1.70  -1.70
iter:   7 08:35:12  -117.284552  -1.80  -1.80
iter:   8 08:35:36  -116.730472  -2.54  -1.84
iter:   9 08:36:00  -115.943545  -1.99  -1.93
iter:  10 08:36:25  -116.870402  -2.54  -2.13
iter:  11 08:36:49  -115.819501  -2.88  -2.05
iter:  12 08:37:12  -115.514153  -3.06  -2.22
iter:  13 08:37:36  -115.375519  -2.80  -2.31
iter:  14 08:38:01  -115.351125c -3.33  -2.41
iter:  15 08:38:25  -115.337324c -3.43  -2.48
iter:  16 08:38:48  -115.494882c -3.59  -2.57
iter:  17 08:39:12  -115.319097c -3.88  -2.42
iter:  18 08:39:38  -115.306709c -3.94  -2.75
iter:  19 08:40:02  -115.305464c -4.43  -2.90
iter:  20 08:40:25  -115.303057c -4.41  -3.07
iter:  21 08:40:50  -115.299099c -4.62  -3.25
iter:  22 08:41:15  -115.300019c -5.11  -3.60
iter:  23 08:41:39  -115.298788c -5.75  -3.45
iter:  24 08:42:02  -115.298367c -6.01  -3.68
iter:  25 08:42:26  -115.298314c -6.50  -3.81
iter:  26 08:42:51  -115.298449c -6.15  -3.86
iter:  27 08:43:14  -115.298581c -6.66  -3.91
iter:  28 08:43:38  -115.298593c -6.44  -3.99
iter:  29 08:44:03  -115.298452c -6.56  -4.15c
iter:  30 08:44:27  -115.298512c -7.18  -4.33c
iter:  31 08:44:52  -115.298420c -7.34  -4.35c
iter:  32 08:45:16  -115.298427c -7.67c -4.50c

Converged after 32 iterations.

Dipole moment: (-5.210405, -0.000000, -0.000202) |e|*Ang

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

Kinetic:       -182.718904
Potential:      +11.008362
External:        +0.000000
XC:             +60.705290
Entropy (-ST):   -2.270721
Local:           -3.157814
--------------------------
Free energy:   -116.433788
Extrapolated:  -115.298427

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.43716    1.16086
  0   301     -0.41336    1.04327
  0   302     -0.40170    0.98495
  0   303     -0.38220    0.88796

  1   300     -0.50148    1.44935
  1   301     -0.47713    1.34710
  1   302     -0.44122    1.18059
  1   303     -0.41788    1.06581


Fermi level: -0.40470

No gap

Forces in eV/Ang:
  0 Pd    0.00348    0.00000   -0.02784
  1 Pd    0.07937    0.02391    0.02079
  2 Pd   -0.12033    0.07015   -0.08922
  3 Au    0.00773    0.00000   -0.47886
  4 Pd   -0.14873    0.00000    0.13899
  5 Au   -0.00691    0.17250    0.17703
  6 Pd    0.00593   -0.05155    0.08182
  7 Pd    0.01004    0.00000    0.37790
  8 Pd    0.13122    0.00000   -0.10911
  9 Pd    0.08329   -0.09054   -0.14109
 10 Au   -0.00133    0.00000   -0.32549
 11 Pd    0.07937   -0.02391    0.02079
 12 Pd   -0.12033   -0.07015   -0.08922
 13 Pd    0.16600    0.00000   -0.19010
 14 Pd   -0.29205    0.00000    0.00105
 15 Au   -0.00691   -0.17250    0.17703
 16 Pd    0.00593    0.05155    0.08182
 17 Pd    0.16819    0.00000    0.18600
 18 Au   -0.00702    0.00000    0.32518
 19 Pd    0.08329    0.09054   -0.14109
 20 Pd   -0.00113    0.00000   -0.01506
 21 Pd   -0.07906    0.04117    0.06615
 22 Pd    0.11519    0.22501   -0.20136
 23 Au   -0.01197    0.00000   -0.16420
 24 Pd    0.16015    0.00000    0.14134
 25 Pd    0.00966    0.26568   -0.00210
 26 Pd   -0.01428    0.10184    0.19713
 27 Au   -0.01365    0.00000    0.16427
 28 Pd   -0.12493    0.00000   -0.11377
 29 Pd   -0.07521    0.04980   -0.06637
 30 Pd    0.00761    0.00000    0.23227
 31 Pd   -0.07906   -0.04117    0.06615
 32 Pd    0.11519   -0.22501   -0.20136
 33 Pd   -0.16109    0.00000    0.03326
 34 Pd    0.27839    0.00000    0.00069
 35 Pd    0.00966   -0.26568   -0.00210
 36 Pd   -0.01428   -0.10184    0.19713
 37 Pd   -0.16634    0.00000   -0.04337
 38 Pd    0.01172    0.00000   -0.23034
 39 Pd   -0.07521   -0.04980   -0.06637

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988558    0.000000    9.997216    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001594    2.007839   10.002079    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976176    2.012462   11.996525    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.994429    0.000000   11.957562    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973336    0.000000   14.024794    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.992966    2.022698   14.028598    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988802    2.000292   16.024524    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994661    0.000000   16.054132    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.001331    0.000000   18.010878    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.001986    1.996394   18.007680    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988076    4.010895    9.967451    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001594    6.013951   10.002079    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976176    6.009327   11.996525    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.010257    4.010895   11.986437    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.959005    4.010895   14.011000    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.992966    5.999092   14.028598    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988802    6.021497   16.024524    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.010476    4.010895   16.034942    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.987507    4.010895   18.054308    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.001986    6.025396   18.007680    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.998990    0.000000    9.998494    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.974855    2.009564   10.006615    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.010623    2.027949   11.985312    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.981564    0.000000   11.989028    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.015119    0.000000   14.025029    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983728    2.032015   14.010685    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997676    2.015632   16.036055    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.981397    0.000000   16.032770    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.986611    0.000000   18.010413    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.975241    2.010427   18.015153    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999865    4.010895   10.023227    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.974855    6.012225   10.006615    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.010623    5.993841   11.985312    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.966653    4.010895   12.008774    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.026943    4.010895   14.010964    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983728    5.989774   14.010685    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.997676    6.006158   16.036055    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.966128    4.010895   16.012005    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000276    4.010895   17.998755    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.975241    6.011362   18.015153    ( 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 08:46:04  -119.230102  -1.70
iter:   2 08:46:35  -138.826817  -1.52  -1.95
iter:   3 08:47:12  -117.424257  -1.99  -1.56
iter:   4 08:47:37  -115.679954  -2.50  -2.11
iter:   5 08:48:01  -115.569060  -3.09  -2.46
iter:   6 08:48:25  -115.637795c -3.20  -2.51
iter:   7 08:48:50  -115.412725c -3.86  -2.48
iter:   8 08:49:15  -115.404133c -4.04  -2.95
iter:   9 08:49:38  -115.398532c -4.22  -3.02
iter:  10 08:50:03  -115.396795c -4.84  -3.19
iter:  11 08:50:27  -115.396579c -5.00  -3.29
iter:  12 08:50:51  -115.396430c -4.96  -3.36
iter:  13 08:51:15  -115.396730c -5.33  -3.42
iter:  14 08:51:40  -115.396433c -5.61  -3.55
iter:  15 08:52:04  -115.396043c -5.50  -3.60
iter:  16 08:52:29  -115.395795c -5.54  -3.79
iter:  17 08:52:54  -115.395533c -5.84  -3.84
iter:  18 08:53:20  -115.395671c -6.09  -3.91
iter:  19 08:53:46  -115.395243c -6.35  -3.87
iter:  20 08:54:12  -115.395292c -6.95  -4.13c
iter:  21 08:54:37  -115.395163c -6.46  -4.18c
iter:  22 08:55:03  -115.395186c -6.80  -4.32c
iter:  23 08:55:29  -115.395228c -7.13  -4.46c
iter:  24 08:55:55  -115.395263c -7.11  -4.58c
iter:  25 08:56:20  -115.395339c -7.34  -4.58c
iter:  26 08:56:47  -115.395298c -7.98c -4.66c

Converged after 26 iterations.

Dipole moment: (-5.361334, -0.000000, 0.000481) |e|*Ang

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

Kinetic:       -184.462040
Potential:      +12.512172
External:        +0.000000
XC:             +60.873712
Entropy (-ST):   -2.283763
Local:           -3.177261
--------------------------
Free energy:   -116.537180
Extrapolated:  -115.395298

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.41947    1.06788
  0   301     -0.41757    1.05841
  0   302     -0.39757    0.95851
  0   303     -0.38620    0.90196

  1   300     -0.50471    1.45752
  1   301     -0.47119    1.31547
  1   302     -0.43918    1.16501
  1   303     -0.41937    1.06740


Fermi level: -0.40587

No gap

Forces in eV/Ang:
  0 Pd   -0.04574    0.00000   -0.08423
  1 Pd    0.02987    0.06706   -0.05550
  2 Pd    0.00869    0.06036   -0.01758
  3 Au    0.03236    0.00000    0.13834
  4 Pd    0.01641    0.00000   -0.02166
  5 Au    0.01348   -0.03331   -0.04907
  6 Pd   -0.01887    0.06879    0.07068
  7 Pd    0.02738    0.00000   -0.00940
  8 Pd    0.04139    0.00000    0.00163
  9 Pd    0.02647   -0.00615   -0.01182
 10 Au   -0.01711    0.00000   -0.19277
 11 Pd    0.02987   -0.06706   -0.05550
 12 Pd    0.00869   -0.06036   -0.01758
 13 Pd   -0.04395    0.00000   -0.00776
 14 Pd   -0.03109    0.00000    0.01684
 15 Au    0.01348    0.03331   -0.04907
 16 Pd   -0.01887   -0.06879    0.07068
 17 Pd   -0.04392    0.00000    0.09560
 18 Au   -0.00958    0.00000    0.15385
 19 Pd    0.02647    0.00615   -0.01182
 20 Pd    0.04531    0.00000   -0.08443
 21 Pd   -0.02857    0.05182   -0.02607
 22 Pd   -0.01641   -0.01935    0.02764
 23 Au   -0.03639    0.00000    0.05351
 24 Pd   -0.01544    0.00000   -0.01381
 25 Pd   -0.00972   -0.01294    0.02189
 26 Pd    0.01773   -0.00959    0.01725
 27 Au   -0.03667    0.00000    0.01739
 28 Pd   -0.03529    0.00000    0.00785
 29 Pd   -0.02633    0.05225   -0.00628
 30 Pd    0.02590    0.00000   -0.00145
 31 Pd   -0.02857   -0.05182   -0.02607
 32 Pd   -0.01641    0.01935    0.02764
 33 Pd    0.05772    0.00000   -0.08927
 34 Pd    0.01486    0.00000    0.01728
 35 Pd   -0.00972    0.01294    0.02189
 36 Pd    0.01773    0.00959    0.01725
 37 Pd    0.04597    0.00000    0.08794
 38 Pd    0.02434    0.00000   -0.02986
 39 Pd   -0.02633   -0.05225   -0.00628

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.983954    0.000000    9.988347    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005533    2.014920    9.996682    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975683    2.019392   11.993721    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.997803    0.000000   11.966133    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973302    0.000000   14.024183    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994256    2.021288   14.025640    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986955    2.006687   16.032635    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997555    0.000000   16.057496    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.007032    0.000000   18.009797    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.005625    1.994735   18.004868    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.986324    4.010895    9.944161    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005533    6.006870    9.996682    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975683    6.002398   11.993721    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.007692    4.010895   11.983477    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.952511    4.010895   14.012721    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994256    6.000502   14.025640    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986955    6.015103   16.032635    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.007939    4.010895   16.046773    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.986454    4.010895   18.073642    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.005625    6.027055   18.004868    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.003577    0.000000    9.989751    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.971052    2.015295   10.004724    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.010273    2.028556   11.985816    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.977734    0.000000   11.992583    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.015381    0.000000   14.025242    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982852    2.033738   14.012883    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999313    2.015822   16.040060    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.977518    0.000000   16.036412    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.981601    0.000000   18.009909    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.971708    2.016300   18.013756    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.002581    4.010895   10.025734    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.971052    6.006495   10.004724    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.010273    5.993233   11.985816    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.970672    4.010895   12.000091    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.031633    4.010895   14.012727    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982852    5.988051   14.012883    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999313    6.005967   16.040060    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.968893    4.010895   16.020437    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.002882    4.010895   17.993092    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.971708    6.005489   18.013756    ( 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 08:57:25  -116.451255  -2.69
iter:   2 08:57:51  -130.599568  -1.85  -2.18
iter:   3 08:58:16  -116.456438  -2.37  -1.67
iter:   4 08:58:42  -115.458484  -2.92  -2.28
iter:   5 08:59:08  -115.423125  -3.71  -2.91
iter:   6 08:59:34  -115.422512c -4.22  -3.11
iter:   7 09:00:01  -115.414432c -4.89  -3.16
iter:   8 09:00:27  -115.411792c -4.89  -3.35
iter:   9 09:00:52  -115.411158c -5.36  -3.55
iter:  10 09:01:19  -115.410792c -5.89  -3.66
iter:  11 09:01:45  -115.410748c -5.77  -3.77
iter:  12 09:02:11  -115.410626c -6.04  -3.96
iter:  13 09:02:36  -115.411018c -6.32  -4.06c
iter:  14 09:03:01  -115.410583c -6.52  -3.99
iter:  15 09:03:29  -115.410534c -6.45  -4.03c
iter:  16 09:03:56  -115.410545c -6.84  -4.47c
iter:  17 09:04:20  -115.410517c -7.29  -4.54c
iter:  18 09:04:44  -115.410502c -7.56c -4.60c

Converged after 18 iterations.

Dipole moment: (-5.430201, -0.000000, 0.000182) |e|*Ang

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

Kinetic:       -186.122069
Potential:      +13.858385
External:        +0.000000
XC:             +61.171245
Entropy (-ST):   -2.285218
Local:           -3.175455
--------------------------
Free energy:   -116.553111
Extrapolated:  -115.410502

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.42103    1.06547
  0   301     -0.41708    1.04579
  0   302     -0.39655    0.94324
  0   303     -0.38941    0.90773

  1   300     -0.50947    1.46821
  1   301     -0.47236    1.31152
  1   302     -0.44150    1.16638
  1   303     -0.42121    1.06636


Fermi level: -0.40791

No gap

Forces in eV/Ang:
  0 Pd   -0.01224    0.00000   -0.00114
  1 Pd    0.01668    0.01339   -0.01751
  2 Pd    0.01367    0.01134   -0.04276
  3 Au   -0.01327    0.00000   -0.01696
  4 Pd    0.00401    0.00000    0.01291
  5 Au   -0.00922    0.01647    0.01685
  6 Pd    0.00215    0.02797    0.02686
  7 Pd   -0.00707    0.00000   -0.06706
  8 Pd    0.00773    0.00000    0.00533
  9 Pd    0.01342    0.00488    0.02392
 10 Au   -0.00183    0.00000   -0.14152
 11 Pd    0.01668   -0.01339   -0.01751
 12 Pd    0.01367   -0.01134   -0.04276
 13 Pd   -0.04565    0.00000    0.00243
 14 Pd    0.02306    0.00000    0.02634
 15 Au   -0.00922   -0.01647    0.01685
 16 Pd    0.00215   -0.02797    0.02686
 17 Pd   -0.04304    0.00000    0.00224
 18 Au    0.00571    0.00000    0.13387
 19 Pd    0.01342   -0.00488    0.02392
 20 Pd    0.01042    0.00000   -0.03353
 21 Pd   -0.01542    0.01447   -0.02174
 22 Pd   -0.01268   -0.02008    0.01879
 23 Au    0.01314    0.00000    0.00152
 24 Pd   -0.00772    0.00000    0.01235
 25 Pd    0.00060   -0.01996    0.01887
 26 Pd   -0.00465   -0.00439   -0.03112
 27 Au    0.01813    0.00000    0.00825
 28 Pd   -0.00487    0.00000    0.03821
 29 Pd   -0.01449    0.01703    0.02604
 30 Pd    0.01204    0.00000   -0.02341
 31 Pd   -0.01542   -0.01447   -0.02174
 32 Pd   -0.01268    0.02008    0.01879
 33 Pd    0.03992    0.00000   -0.03888
 34 Pd   -0.02200    0.00000    0.02111
 35 Pd    0.00060    0.01996    0.01887
 36 Pd   -0.00465    0.00439   -0.03112
 37 Pd    0.04018    0.00000    0.04074
 38 Pd    0.00947    0.00000    0.02466
 39 Pd   -0.01449   -0.01703    0.02604

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.979577    0.000000    9.983231    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.010815    2.020990    9.991164    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976768    2.025368   11.984855    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.997562    0.000000   11.964808    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972914    0.000000   14.026837    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993441    2.024301   14.027915    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986346    2.014187   16.041777    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.998054    0.000000   16.051241    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.012193    0.000000   18.009324    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.010258    1.994007   18.006193    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.985088    4.010895    9.907111    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.010815    6.000800    9.991164    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976768    5.996421   11.984855    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.000220    4.010895   11.980994    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.950710    4.010895   14.017816    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993441    5.997488   14.027915    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986346    6.007603   16.041777    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.000909    4.010895   16.054716    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.986745    4.010895   18.107361    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.010258    6.027783   18.006193    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.007674    0.000000    9.979666    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.966043    2.020929   10.000720    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.008859    2.027223   11.987699    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.977680    0.000000   11.993620    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.015381    0.000000   14.028264    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982542    2.033296   14.017030    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999357    2.015917   16.038612    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.978217    0.000000   16.040776    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.977305    0.000000   18.014915    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.967016    2.022474   18.016679    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.005991    4.010895   10.024941    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.966043    6.000861   10.000720    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.008859    5.994566   11.987699    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.978051    4.010895   11.989517    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.032544    4.010895   14.017014    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982542    5.988493   14.017030    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999357    6.005872   16.038612    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.975606    4.010895   16.031102    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.005853    4.010895   17.992405    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.967016    5.999316   18.016679    ( 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 09:05:23  -116.026538  -2.64
iter:   2 09:05:47  -121.363740  -2.25  -2.30
iter:   3 09:06:12  -115.793047  -2.61  -1.88
iter:   4 09:06:37  -115.450988  -3.38  -2.47
iter:   5 09:07:03  -115.437912  -4.00  -2.97
iter:   6 09:07:28  -115.429980c -4.39  -3.03
iter:   7 09:07:53  -115.423622c -4.99  -3.25
iter:   8 09:08:18  -115.422705c -5.03  -3.49
iter:   9 09:08:43  -115.422073c -5.59  -3.60
iter:  10 09:09:08  -115.422741c -5.73  -3.74
iter:  11 09:09:33  -115.422155c -5.92  -3.74
iter:  12 09:09:59  -115.422187c -6.24  -3.93
iter:  13 09:10:25  -115.422377c -6.35  -4.03c
iter:  14 09:10:50  -115.422212c -6.81  -4.21c
iter:  15 09:11:14  -115.422206c -6.58  -4.14c
iter:  16 09:11:40  -115.422109c -6.81  -4.39c
iter:  17 09:12:06  -115.422015c -7.16  -4.52c
iter:  18 09:12:30  -115.421999c -7.55c -4.72c

Converged after 18 iterations.

Dipole moment: (-5.438760, -0.000000, 0.001002) |e|*Ang

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

Kinetic:       -189.337704
Potential:      +16.539844
External:        +0.000000
XC:             +61.698719
Entropy (-ST):   -2.285311
Local:           -3.180201
--------------------------
Free energy:   -116.564654
Extrapolated:  -115.421999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.42526    1.07415
  0   301     -0.41579    1.02696
  0   302     -0.39698    0.93299
  0   303     -0.39021    0.89941

  1   300     -0.51417    1.47679
  1   301     -0.47483    1.31143
  1   302     -0.44346    1.16383
  1   303     -0.42343    1.06507


Fermi level: -0.41040

No gap

Forces in eV/Ang:
  0 Pd    0.00311    0.00000    0.02074
  1 Pd    0.00422   -0.01166   -0.00039
  2 Pd    0.00752   -0.00603   -0.03217
  3 Au   -0.02614    0.00000   -0.04722
  4 Pd    0.00393    0.00000   -0.00405
  5 Au   -0.03062    0.01303   -0.00404
  6 Pd    0.00573    0.00024    0.02357
  7 Pd   -0.02047    0.00000   -0.02527
  8 Pd   -0.00345    0.00000   -0.00080
  9 Pd    0.00091    0.00530    0.02046
 10 Au    0.01353    0.00000   -0.05587
 11 Pd    0.00422    0.01166   -0.00039
 12 Pd    0.00752    0.00603   -0.03217
 13 Pd   -0.02198    0.00000   -0.01131
 14 Pd    0.01000    0.00000   -0.00463
 15 Au   -0.03062   -0.01303   -0.00404
 16 Pd    0.00573   -0.00024    0.02357
 17 Pd   -0.02146    0.00000    0.00605
 18 Au    0.02119    0.00000    0.06467
 19 Pd    0.00091   -0.00530    0.02046
 20 Pd   -0.00669    0.00000    0.01192
 21 Pd   -0.00073   -0.01743   -0.01300
 22 Pd   -0.00395   -0.00258    0.01320
 23 Au    0.02770    0.00000   -0.02136
 24 Pd   -0.00626    0.00000   -0.00891
 25 Pd    0.01994    0.00053   -0.00869
 26 Pd   -0.00311    0.00187   -0.01304
 27 Au    0.02698    0.00000    0.02709
 28 Pd    0.01247    0.00000    0.00777
 29 Pd   -0.00088   -0.01687    0.02883
 30 Pd   -0.01132    0.00000   -0.01263
 31 Pd   -0.00073    0.01743   -0.01300
 32 Pd   -0.00395    0.00258    0.01320
 33 Pd    0.01297    0.00000    0.02395
 34 Pd   -0.00543    0.00000   -0.00740
 35 Pd    0.01994   -0.00053   -0.00869
 36 Pd   -0.00311   -0.00187   -0.01304
 37 Pd    0.01858    0.00000    0.00201
 38 Pd   -0.01709    0.00000    0.02644
 39 Pd   -0.00088    0.01687    0.02883

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.977578    0.000000    9.982285    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.013902    2.022922    9.988151    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977927    2.028057   11.977231    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.994771    0.000000   11.960190    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973340    0.000000   14.026730    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.989225    2.026506   14.027009    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986462    2.017946   16.049851    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996110    0.000000   16.047244    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.014700    0.000000   18.008737    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.012622    1.994067   18.008559    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.986209    4.010895    9.883054    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.013902    5.998867    9.988151    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977927    5.993732   11.977231    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994536    4.010895   11.977819    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.949660    4.010895   14.018883    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.989225    5.995284   14.027009    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986462    6.003844   16.049851    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995413    4.010895   16.061145    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.989546    4.010895   18.130687    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.012622    6.027722   18.008559    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.009085    0.000000    9.976311    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.963565    2.021518    9.997334    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.007876    2.026780   11.990151    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.980486    0.000000   11.991833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.014600    0.000000   14.027796    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.985078    2.033864   14.017431    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999417    2.016294   16.037667    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.981080    0.000000   16.046876    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.976519    0.000000   18.017037    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.964675    2.023316   18.021084    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.006000    4.010895   10.023760    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.963565    6.000272    9.997334    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.007876    5.995010   11.990151    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982860    4.010895   11.987814    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.033485    4.010895   14.017502    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.985078    5.987925   14.017431    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999417    6.005496   16.037667    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.980681    4.010895   16.036491    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.004894    4.010895   17.994259    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.964675    5.998474   18.021084    ( 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 09:13:07  -115.638424  -3.00
iter:   2 09:13:33  -115.647284  -2.95  -2.50
iter:   3 09:13:58  -115.728406c -3.49  -2.61
iter:   4 09:14:23  -115.431833c -4.03  -2.45
iter:   5 09:14:48  -115.428787c -5.07  -3.25
iter:   6 09:15:14  -115.426547c -4.86  -3.43
iter:   7 09:15:39  -115.425922c -5.42  -3.65
iter:   8 09:16:04  -115.425911c -6.13  -3.79
iter:   9 09:16:29  -115.425888c -5.81  -3.84
iter:  10 09:16:54  -115.426488c -6.20  -3.99
iter:  11 09:17:19  -115.426004c -6.42  -3.85
iter:  12 09:17:44  -115.426010c -6.94  -4.18c
iter:  13 09:18:10  -115.425978c -6.67  -4.32c
iter:  14 09:18:34  -115.425903c -6.97  -4.47c
iter:  15 09:18:59  -115.425866c -7.29  -4.57c
iter:  16 09:19:25  -115.425806c -7.63c -4.62c

Converged after 16 iterations.

Dipole moment: (-5.337778, -0.000000, 0.001679) |e|*Ang

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

Kinetic:       -191.444979
Potential:      +18.279442
External:        +0.000000
XC:             +62.069268
Entropy (-ST):   -2.285175
Local:           -3.186949
--------------------------
Free energy:   -116.568393
Extrapolated:  -115.425806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.42949    1.08146
  0   301     -0.41550    1.01167
  0   302     -0.40103    0.93939
  0   303     -0.39044    0.88684

  1   300     -0.51717    1.47772
  1   301     -0.47747    1.31088
  1   302     -0.44593    1.16239
  1   303     -0.42576    1.06288


Fermi level: -0.41317

No gap

Forces in eV/Ang:
  0 Pd    0.00980    0.00000   -0.00126
  1 Pd   -0.00158   -0.01729   -0.00218
  2 Pd   -0.00285   -0.00338   -0.01998
  3 Au   -0.00958    0.00000   -0.02920
  4 Pd   -0.00705    0.00000   -0.00141
  5 Au   -0.01777    0.00916    0.00017
  6 Pd    0.00367   -0.00836   -0.00068
  7 Pd   -0.00748    0.00000   -0.00129
  8 Pd    0.00008    0.00000    0.01883
  9 Pd   -0.00202   -0.00357    0.01832
 10 Au    0.00384    0.00000    0.00088
 11 Pd   -0.00158    0.01729   -0.00218
 12 Pd   -0.00285    0.00338   -0.01998
 13 Pd    0.00293    0.00000   -0.01457
 14 Pd    0.01076    0.00000   -0.01085
 15 Au   -0.01777   -0.00916    0.00017
 16 Pd    0.00367    0.00836   -0.00068
 17 Pd    0.00382    0.00000   -0.02171
 18 Au    0.00818    0.00000    0.02004
 19 Pd   -0.00202    0.00357    0.01832
 20 Pd   -0.01120    0.00000    0.02596
 21 Pd    0.00479   -0.01287   -0.00447
 22 Pd    0.00406    0.00526   -0.00223
 23 Au    0.00940    0.00000   -0.01152
 24 Pd    0.00324    0.00000   -0.00544
 25 Pd    0.01733   -0.00842   -0.00579
 26 Pd   -0.00295    0.00305   -0.01386
 27 Au    0.00876    0.00000   -0.01434
 28 Pd    0.00777    0.00000   -0.00567
 29 Pd    0.00627   -0.01440    0.02540
 30 Pd   -0.00779    0.00000    0.00248
 31 Pd    0.00479    0.01287   -0.00447
 32 Pd    0.00406   -0.00526   -0.00223
 33 Pd   -0.00611    0.00000    0.00637
 34 Pd   -0.01352    0.00000   -0.00602
 35 Pd    0.01733    0.00842   -0.00579
 36 Pd   -0.00295   -0.00305   -0.01386
 37 Pd   -0.00321    0.00000   -0.00476
 38 Pd   -0.01390    0.00000    0.01820
 39 Pd    0.00627    0.01440    0.02540

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    10.931    10.690   0.4% |
 Symmetrize density:                         0.241     0.241   0.0% |
Forces:                                     38.758    38.758   1.3% ||
Hamiltonian:                                 7.069     0.061   0.0% |
 Atomic:                                     0.970     0.218   0.0% |
  XC Correction:                             0.752     0.752   0.0% |
 Calculate atomic Hamiltonians:              3.317     3.317   0.1% |
 Communicate:                                1.035     1.035   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.018     0.018   0.0% |
 XC 3D grid:                                 1.667     1.667   0.1% |
LCAO initialization:                        55.255     0.388   0.0% |
 LCAO eigensolver:                           6.454     0.002   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 5.992     5.992   0.2% |
  Orbital Layouts:                           0.385     0.385   0.0% |
  Potential matrix:                          0.040     0.040   0.0% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              47.216    47.216   1.6% ||
 Set positions (LCAO WFS):                   1.197     1.005   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.001     0.001   0.0% |
  ST tci:                                    0.121     0.121   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.528     0.528   0.0% |
Redistribute:                                0.006     0.006   0.0% |
SCF-cycle:                                2763.042    84.588   2.9% ||
 Davidson:                                2325.012   415.666  14.4% |-----|
  Apply H:                                 223.567   218.585   7.6% |--|
   HMM T:                                    4.982     4.982   0.2% |
  Subspace diag:                           373.677     0.027   0.0% |
   calc_h_matrix:                          270.191    53.585   1.9% ||
    Apply H:                               216.606   211.525   7.3% |--|
     HMM T:                                  5.081     5.081   0.2% |
   diagonalize:                             16.444    16.444   0.6% |
   rotate_psi:                              87.015    87.015   3.0% ||
  calc. matrices:                          780.277   347.091  12.0% |----|
   Apply H:                                433.186   423.133  14.6% |-----|
    HMM T:                                  10.053    10.053   0.3% |
  diagonalize:                             370.927   370.927  12.8% |----|
  rotate_psi:                              160.898   160.898   5.6% |-|
 Density:                                  210.848     0.006   0.0% |
  Atomic density matrices:                   1.312     1.312   0.0% |
  Mix:                                      86.275    86.275   3.0% ||
  Multipole moments:                         0.088     0.088   0.0% |
  Pseudo density:                          123.167   118.614   4.1% |-|
   Symmetrize density:                       4.553     4.553   0.2% |
 Hamiltonian:                              134.319     1.298   0.0% |
  Atomic:                                   21.737     6.023   0.2% |
   XC Correction:                           15.713    15.713   0.5% |
  Calculate atomic Hamiltonians:            65.720    65.720   2.3% ||
  Communicate:                               9.627     9.627   0.3% |
  Poisson:                                   0.396     0.396   0.0% |
  XC 3D grid:                               35.543    35.543   1.2% |
 Orthonormalize:                             8.275     0.002   0.0% |
  calc_s_matrix:                             1.023     1.023   0.0% |
  inverse-cholesky:                          0.471     0.471   0.0% |
  projections:                               4.645     4.645   0.2% |
  rotate_psi_s:                              2.133     2.133   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      16.851    16.851   0.6% |
-------------------------------------------------------------------
Total:                                              2892.442 100.0%

Memory usage: 639.52 MiB
Date: Mon Mar 27 09:19:33 2023
