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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 09:14:41 2023
Arch:   x86_64
Pid:    74380
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: 184.11 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 Pd     Pd  |  
 |    PdPd      PdAu      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuAu      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 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 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 09:16:59  -150.029492
iter:   2 09:17:49  -140.417401  -1.27  -1.20
iter:   3 09:18:38  -134.046091  -1.57  -1.27
iter:   4 09:19:25  -142.989738  -0.60  -1.31
iter:   5 09:20:15  -124.318073  -1.18  -1.47
iter:   6 09:21:05  -118.899979  -2.13  -1.75
iter:   7 09:21:53  -117.600649  -2.08  -1.85
iter:   8 09:22:41  -116.647793  -2.51  -1.88
iter:   9 09:23:32  -116.348665  -2.39  -1.98
iter:  10 09:24:21  -116.008881  -2.61  -2.08
iter:  11 09:25:10  -115.787981  -3.11  -2.22
iter:  12 09:26:00  -115.511551  -2.66  -2.31
iter:  13 09:26:51  -115.499178c -3.26  -2.54
iter:  14 09:27:38  -115.500589c -3.89  -2.68
iter:  15 09:28:28  -115.488314c -3.70  -2.67
iter:  16 09:29:18  -115.469197c -4.07  -2.79
iter:  17 09:30:07  -115.466618c -4.44  -3.04
iter:  18 09:30:57  -115.463457c -4.88  -3.13
iter:  19 09:31:46  -115.461929c -4.97  -3.32
iter:  20 09:32:37  -115.461346c -5.43  -3.49
iter:  21 09:33:23  -115.461248c -5.58  -3.59
iter:  22 09:34:15  -115.461042c -6.11  -3.64
iter:  23 09:35:03  -115.461062c -6.02  -3.66
iter:  24 09:35:54  -115.460957c -5.95  -3.73
iter:  25 09:36:40  -115.460980c -5.99  -3.86
iter:  26 09:37:30  -115.460971c -6.66  -3.96
iter:  27 09:38:19  -115.460897c -6.36  -3.99
iter:  28 09:39:06  -115.461237c -6.21  -4.00c
iter:  29 09:39:54  -115.460858c -7.02  -3.86
iter:  30 09:40:42  -115.460856c -7.32  -4.16c
iter:  31 09:41:32  -115.460908c -6.67  -4.22c
iter:  32 09:42:20  -115.460927c -6.94  -4.35c
iter:  33 09:43:10  -115.460930c -7.46c -4.48c

Converged after 33 iterations.

Dipole moment: (-3.133780, -0.078159, -0.021144) |e|*Ang

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

Kinetic:       -189.102803
Potential:      +16.013874
External:        +0.000000
XC:             +61.913188
Entropy (-ST):   -2.297848
Local:           -3.136264
--------------------------
Free energy:   -116.609854
Extrapolated:  -115.460930

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.53142    1.51911
  0   301     -0.49127    1.35782
  0   302     -0.45639    1.19735
  0   303     -0.43327    1.08418

  1   300     -0.43709    1.10310
  1   301     -0.42008    1.01846
  1   302     -0.40509    0.94354
  1   303     -0.38230    0.83117


Fermi level: -0.41639

No gap

Forces in eV/Ang:
  0 Pd   -0.12042   -0.00413    0.09459
  1 Pd    0.08074   -0.08412   -0.05179
  2 Pd   -0.23489   -0.28234   -0.11653
  3 Au   -0.00016    0.00325   -0.12740
  4 Pd   -0.12228   -0.12432   -0.00783
  5 Pd    0.26857   -0.13652    0.12876
  6 Au    0.00323   -0.37262    0.10849
  7 Pd   -0.02505   -0.12235   -0.02008
  8 Pd   -0.00666   -0.12919   -0.10053
  9 Pd    0.12539    0.00619   -0.02800
 10 Au   -0.17474    0.00326   -0.50440
 11 Pd    0.07542    0.08463   -0.05726
 12 Pd   -0.23283    0.27223   -0.08694
 13 Au    0.37389   -0.00271   -0.12328
 14 Au   -0.16948    0.17632    0.01556
 15 Pd    0.12693    0.13793    0.27090
 16 Pd    0.00364    0.27256    0.06515
 17 Pd    0.39952    0.12117    0.10741
 18 Au   -0.00178    0.18504    0.49986
 19 Pd   -0.01223   -0.00906   -0.15553
 20 Pd    0.12065    0.00234    0.12359
 21 Pd   -0.09112   -0.08662    0.20701
 22 Pd    0.24321   -0.01220   -0.08176
 23 Pd   -0.00442    0.00273   -0.05642
 24 Pd    0.13882    0.00304    0.12464
 25 Pd   -0.27516   -0.13370   -0.16061
 26 Pd   -0.00476    0.15555   -0.07411
 27 Pd    0.02238   -0.12184   -0.06826
 28 Au   -0.00017    0.00416    0.28560
 29 Pd   -0.12037    0.00892   -0.01643
 30 Pd    0.11509   -0.00156    0.09800
 31 Pd   -0.08555    0.08758    0.20029
 32 Pd    0.24485    0.01121   -0.05450
 33 Pd   -0.25845   -0.00055   -0.07722
 34 Pd    0.12443   -0.00412    0.11623
 35 Pd   -0.13536    0.13509   -0.01819
 36 Pd   -0.00095   -0.14567   -0.07933
 37 Pd   -0.39193    0.12186    0.05162
 38 Pd    0.00055   -0.01014   -0.22403
 39 Pd    0.01376   -0.01173   -0.14272

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.976168   -0.000413   10.009459    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001730    1.997035    9.994821    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.964720    1.977213   11.993794    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993640    0.000325   11.992707    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975982   -0.012432   14.010112    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.020513    1.991795   14.023771    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988532    1.968185   16.027191    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991151   -0.012235   16.014335    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987543   -0.012919   18.011736    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006196    2.006066   18.018990    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.970735    4.011221    9.949560    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001199    6.024806    9.994274    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.964926    6.043565   11.996754    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.031046    4.010624   11.993120    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.971261    4.028527   14.012451    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006349    6.030135   14.037984    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988573    6.043598   16.022857    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.033609    4.023012   16.027083    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988031    4.029398   18.071775    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992433    6.015436   18.006236    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.011169    0.000234   10.012359    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.973649    1.996785   10.020701    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.023425    2.004227   11.997271    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982320    0.000273   11.999805    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.012986    0.000304   14.023359    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.955246    1.992077   13.994834    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.998627    2.021002   16.008931    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.984999   -0.012184   16.009516    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999087    0.000416   18.050350    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.970724    2.006339   18.020147    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.010613    4.010739   10.009800    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.974207    6.025101   10.020029    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.023589    6.017463   11.999997    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.956916    4.010840   11.997725    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.011547    4.010483   14.022518    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.969226    6.029851   14.009076    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999009    6.001775   16.008409    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.943569    4.023081   16.021504    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999159    4.009881   17.999386    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.984138    6.015169   18.007517    ( 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 09:44:33  -118.629596  -1.59
iter:   2 09:45:22  -127.777391  -1.79  -1.99
iter:   3 09:46:11  -116.640575  -2.12  -1.70
iter:   4 09:47:01  -115.764458  -2.93  -2.19
iter:   5 09:47:51  -115.689437  -3.22  -2.59
iter:   6 09:48:40  -115.679337c -3.31  -2.62
iter:   7 09:49:30  -115.621099c -3.67  -2.66
iter:   8 09:50:19  -115.600114c -3.85  -2.83
iter:   9 09:51:09  -115.598568c -4.63  -3.08
iter:  10 09:51:58  -115.596290c -4.67  -3.13
iter:  11 09:52:48  -115.595089c -4.70  -3.19
iter:  12 09:53:38  -115.595283c -5.08  -3.35
iter:  13 09:54:27  -115.595761c -5.54  -3.46
iter:  14 09:55:16  -115.594616c -5.32  -3.48
iter:  15 09:56:07  -115.594330c -5.30  -3.71
iter:  16 09:56:57  -115.594169c -5.74  -3.76
iter:  17 09:57:45  -115.593930c -6.19  -3.80
iter:  18 09:58:35  -115.593802c -6.32  -3.86
iter:  19 09:59:25  -115.593685c -6.59  -3.98
iter:  20 10:00:12  -115.593684c -6.27  -4.01c
iter:  21 10:01:01  -115.593700c -6.68  -4.11c
iter:  22 10:01:52  -115.593710c -6.90  -4.18c
iter:  23 10:02:41  -115.593806c -6.93  -4.34c
iter:  24 10:03:29  -115.593774c -6.96  -4.33c
iter:  25 10:04:19  -115.593787c -7.63c -4.62c

Converged after 25 iterations.

Dipole moment: (-3.592986, 2.151819, -0.020634) |e|*Ang

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

Kinetic:       -190.652320
Potential:      +17.155099
External:        +0.000000
XC:             +62.239190
Entropy (-ST):   -2.309150
Local:           -3.181180
--------------------------
Free energy:   -116.748362
Extrapolated:  -115.593787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.53343    1.51029
  0   301     -0.48762    1.32218
  0   302     -0.46180    1.20215
  0   303     -0.44032    1.09725

  1   300     -0.44171    1.10412
  1   301     -0.41922    0.99206
  1   302     -0.40592    0.92571
  1   303     -0.38200    0.80836


Fermi level: -0.42081

No gap

Forces in eV/Ang:
  0 Pd   -0.07247   -0.00835   -0.05287
  1 Pd    0.02515   -0.01590   -0.02752
  2 Pd    0.01461    0.09784    0.01542
  3 Au    0.06874   -0.01719    0.04952
  4 Pd   -0.01226   -0.01080   -0.06026
  5 Pd   -0.00234    0.01154   -0.01706
  6 Au   -0.02667    0.18140    0.00845
  7 Pd    0.13130   -0.01753    0.04587
  8 Pd   -0.01378   -0.08193    0.04421
  9 Pd    0.05102    0.01489   -0.03400
 10 Au   -0.03222    0.00518   -0.15141
 11 Pd    0.02194    0.01690   -0.02504
 12 Pd    0.01507   -0.08379   -0.05018
 13 Au   -0.13477    0.01082    0.01384
 14 Au    0.02796   -0.04991    0.01873
 15 Pd    0.03114    0.01006   -0.04267
 16 Pd   -0.02239   -0.07234    0.02490
 17 Pd   -0.12299   -0.03026    0.02008
 18 Au   -0.00921    0.01567    0.11494
 19 Pd    0.02604    0.01572   -0.05368
 20 Pd    0.06524   -0.00402    0.00732
 21 Pd   -0.04843   -0.04597    0.02150
 22 Pd    0.00465   -0.07275   -0.00707
 23 Pd   -0.05654   -0.01454    0.02508
 24 Pd    0.00430   -0.01940    0.02505
 25 Pd    0.00733   -0.00715    0.01355
 26 Pd    0.02906   -0.10381    0.03829
 27 Pd   -0.12761   -0.02058    0.04068
 28 Au    0.01125   -0.01465    0.10409
 29 Pd   -0.04997    0.01767   -0.03465
 30 Pd    0.08387    0.00383   -0.07286
 31 Pd   -0.04593    0.04720    0.02312
 32 Pd    0.01009    0.07354    0.04918
 33 Pd    0.05544    0.00972   -0.01826
 34 Pd    0.02265    0.02064   -0.05086
 35 Pd   -0.04737    0.03101   -0.01127
 36 Pd    0.02977    0.11728    0.04093
 37 Pd    0.11235   -0.02667    0.03410
 38 Pd    0.01232    0.00346   -0.00197
 39 Pd   -0.02783    0.01265   -0.05336

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.967890   -0.001263   10.005366    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005018    1.994604    9.991614    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.963627    1.983645   11.994039    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.000272   -0.001300   11.996128    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973495   -0.014799   14.004213    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.023150    1.991454   14.023497    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985993    1.981719   16.029163    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003556   -0.015231   16.018547    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986143   -0.022203   18.014931    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.012457    2.007570   18.015410    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.965763    4.011755    9.929571    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.004120    6.027338    9.991247    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.963899    6.038381   11.990984    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.022026    4.011639   11.993141    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.972152    4.025589   14.014424    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.010708    6.032576   14.036754    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986451    6.039522   16.025955    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.025998    4.021384   16.030166    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.987123    4.032882   18.088196    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994816    6.016856   17.999398    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.018751   -0.000129   10.014383    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.968004    1.991425   10.024983    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.026466    1.997076   11.995718    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.976817   -0.001100   12.001625    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.014880   -0.001535   14.027105    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.953020    1.989962   13.994429    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.001381    2.012642   16.011837    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.972923   -0.015469   16.012714    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.000170   -0.000954   18.063439    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.964619    2.008140   18.016628    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.019934    4.011092   10.003813    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.968863    6.030589   10.024395    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.027172    6.024679   12.004162    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.959512    4.011772   11.995140    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.015060    4.012431   14.018849    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.963211    6.034284   14.007794    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.001871    6.011540   16.011514    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.950234    4.021806   16.025345    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000354    4.010107   17.996808    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.981599    6.016265   18.000846    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:05:35  -115.814898  -2.71
iter:   2 10:06:23  -115.856253  -3.14  -2.57
iter:   3 10:07:15  -116.152999  -3.24  -2.50
iter:   4 10:08:04  -115.622384  -3.77  -2.33
iter:   5 10:08:55  -115.617991  -4.69  -3.17
iter:   6 10:09:43  -115.615231c -4.65  -3.31
iter:   7 10:10:35  -115.614499c -5.02  -3.42
iter:   8 10:11:25  -115.614162c -5.38  -3.56
iter:   9 10:12:14  -115.614420c -5.72  -3.68
iter:  10 10:13:04  -115.614850c -5.71  -3.75
iter:  11 10:13:54  -115.614340c -6.02  -3.65
iter:  12 10:14:46  -115.614262c -6.32  -3.98
iter:  13 10:15:34  -115.614116c -6.48  -4.10c
iter:  14 10:16:25  -115.613978c -6.44  -4.28c
iter:  15 10:17:15  -115.613988c -6.83  -4.45c
iter:  16 10:18:04  -115.614017c -7.23  -4.51c
iter:  17 10:18:53  -115.613976c -7.53c -4.50c

Converged after 17 iterations.

Dipole moment: (-3.612958, 3.314440, -0.020397) |e|*Ang

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

Kinetic:       -192.268419
Potential:      +18.495280
External:        +0.000000
XC:             +62.471486
Entropy (-ST):   -2.307674
Local:           -3.158485
--------------------------
Free energy:   -116.767813
Extrapolated:  -115.613976

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.53590    1.51332
  0   301     -0.49135    1.33147
  0   302     -0.46192    1.19480
  0   303     -0.44175    1.09619

  1   300     -0.44277    1.10126
  1   301     -0.41959    0.98568
  1   302     -0.40623    0.91908
  1   303     -0.38212    0.80105


Fermi level: -0.42245

No gap

Forces in eV/Ang:
  0 Pd   -0.03225    0.00358   -0.00439
  1 Pd    0.01341   -0.00701    0.00709
  2 Pd    0.02341    0.03762   -0.02408
  3 Au   -0.01457    0.00221   -0.00888
  4 Pd    0.00252    0.01280    0.01657
  5 Pd   -0.00259    0.00498    0.00049
  6 Au   -0.00728   -0.00193    0.02857
  7 Pd   -0.00697    0.03330    0.01434
  8 Pd   -0.01076   -0.01714   -0.02000
  9 Pd    0.01496    0.00595   -0.02909
 10 Au   -0.02123   -0.00255   -0.09868
 11 Pd    0.02480    0.00555    0.00085
 12 Pd    0.02013   -0.05011   -0.03546
 13 Au   -0.03355    0.00598   -0.04971
 14 Au   -0.00014    0.01120   -0.00457
 15 Pd   -0.00269   -0.02240   -0.01394
 16 Pd   -0.00887   -0.02618   -0.02156
 17 Pd   -0.03319   -0.00371   -0.00895
 18 Au   -0.00453    0.00646    0.09147
 19 Pd    0.02217   -0.00387   -0.02616
 20 Pd    0.02362   -0.00899   -0.02030
 21 Pd   -0.01371   -0.02571    0.00045
 22 Pd   -0.03768    0.01427    0.00669
 23 Pd    0.01517    0.00191    0.02931
 24 Pd   -0.01055    0.01145   -0.00261
 25 Pd    0.02037    0.00304    0.01999
 26 Pd    0.00971   -0.01843    0.00204
 27 Pd    0.01096    0.03054    0.02279
 28 Au    0.00778   -0.00767    0.11239
 29 Pd   -0.01471    0.00582   -0.01695
 30 Pd    0.02644    0.00935   -0.01050
 31 Pd   -0.02744    0.02490   -0.00454
 32 Pd   -0.03720   -0.01726    0.00865
 33 Pd    0.04268    0.00496   -0.01433
 34 Pd   -0.00395    0.00316   -0.00592
 35 Pd    0.02095   -0.02202    0.00479
 36 Pd    0.00446   -0.00489    0.01467
 37 Pd    0.04033   -0.00219   -0.00429
 38 Pd    0.00548    0.01392   -0.01867
 39 Pd   -0.02168   -0.00381   -0.01429

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.960538   -0.001071   10.003808    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.008134    1.992601    9.991357    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.965577    1.989718   11.990502    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.000441   -0.001511   11.995588    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972611   -0.014282   14.004517    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.024582    1.991531   14.023926    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.984226    1.984466   16.033978    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006487   -0.012175   16.021729    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.984240   -0.027893   18.012931    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.016881    2.008862   18.010297    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.960740    4.011597    9.908298    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.008618    6.029179    9.990197    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.965440    6.031005   11.984119    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.015991    4.012750   11.986092    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.971825    4.026764   14.014496    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.012180    6.030849   14.035453    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984607    6.035689   16.024295    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.020550    4.020795   16.030330    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.986224    4.035499   18.107358    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.998485    6.016761   17.993192    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.024733   -0.001434   10.012755    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.964061    1.985990   10.027129    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.023263    1.996659   11.995828    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.977072   -0.001273   12.005913    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.014563   -0.000585   14.028385    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.954064    1.989226   13.996403    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.003534    2.008070   16.012774    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.970620   -0.012870   16.016531    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.001551   -0.002397   18.083580    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.960295    2.009519   18.013192    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.026825    4.012445   10.000852    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.963206    6.035961   10.025880    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.024212    6.024715   12.006450    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.965121    4.012728   11.992139    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.016086    4.013457   14.017298    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.963616    6.033233   14.007961    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.003373    6.013487   16.014179    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.956359    4.021535   16.026175    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.001466    4.011999   17.992717    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.977950    6.016065   17.996320    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:20:19  -115.810689  -3.08
iter:   2 10:21:04  -119.129449  -2.61  -2.56
iter:   3 10:21:54  -115.717334  -3.02  -1.96
iter:   4 10:22:44  -115.628000  -3.83  -2.79
iter:   5 10:23:33  -115.625637c -4.58  -3.36
iter:   6 10:24:15  -115.623760c -5.11  -3.46
iter:   7 10:25:07  -115.623677c -5.39  -3.67
iter:   8 10:25:57  -115.623337c -5.72  -3.73
iter:   9 10:26:47  -115.623445c -6.06  -3.90
iter:  10 10:27:37  -115.623542c -6.07  -4.03c
iter:  11 10:28:27  -115.623491c -6.42  -3.93
iter:  12 10:29:17  -115.623434c -6.70  -4.26c
iter:  13 10:30:06  -115.623395c -7.18  -4.40c
iter:  14 10:30:56  -115.623358c -6.93  -4.41c
iter:  15 10:31:42  -115.623315c -7.17  -4.55c
iter:  16 10:32:33  -115.623346c -7.49c -4.69c

Converged after 16 iterations.

Dipole moment: (-3.547958, 3.372206, -0.022820) |e|*Ang

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

Kinetic:       -193.400776
Potential:      +19.407569
External:        +0.000000
XC:             +62.676787
Entropy (-ST):   -2.305700
Local:           -3.154076
--------------------------
Free energy:   -116.776196
Extrapolated:  -115.623346

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.53922    1.51695
  0   301     -0.49486    1.33672
  0   302     -0.46306    1.18908
  0   303     -0.44469    1.09923

  1   300     -0.44340    1.09284
  1   301     -0.42186    0.98539
  1   302     -0.40752    0.91391
  1   303     -0.38385    0.79815


Fermi level: -0.42478

No gap

Forces in eV/Ang:
  0 Pd    0.00090    0.00328    0.01420
  1 Pd    0.00243   -0.00237   -0.00115
  2 Pd    0.01573    0.00361   -0.01869
  3 Au   -0.04521    0.00076   -0.01426
  4 Pd    0.02142    0.00268    0.01433
  5 Pd   -0.01842    0.01454    0.00200
  6 Au    0.01189   -0.01597    0.02206
  7 Pd   -0.02147    0.00627    0.00401
  8 Pd   -0.00160   -0.00148   -0.01431
  9 Pd    0.00004    0.00492   -0.00020
 10 Au   -0.00968   -0.00423   -0.05595
 11 Pd    0.01028    0.00386   -0.00871
 12 Pd    0.01462    0.00177   -0.01741
 13 Au    0.00436   -0.00813   -0.04169
 14 Au    0.01184   -0.00794   -0.01258
 15 Pd   -0.01562   -0.00200    0.00446
 16 Pd    0.00818    0.00403    0.00003
 17 Pd   -0.00107   -0.00549   -0.00623
 18 Au    0.00203   -0.00015    0.04232
 19 Pd    0.00269   -0.00532   -0.00239
 20 Pd   -0.01141   -0.00314   -0.01002
 21 Pd    0.00116   -0.00242   -0.00245
 22 Pd   -0.01448    0.03579    0.01457
 23 Pd    0.02605    0.00113    0.02984
 24 Pd   -0.00913   -0.00104   -0.00461
 25 Pd    0.01437    0.01771    0.00298
 26 Pd   -0.00204    0.01673    0.00205
 27 Pd    0.01696    0.00543    0.01156
 28 Au   -0.00042   -0.00097    0.06553
 29 Pd    0.00041    0.00573    0.01697
 30 Pd    0.00099    0.00277    0.00984
 31 Pd   -0.00627    0.00296   -0.00963
 32 Pd   -0.01678   -0.02745    0.00421
 33 Pd    0.00634   -0.00756   -0.01138
 34 Pd   -0.00890   -0.01243    0.00677
 35 Pd    0.01569   -0.00671    0.00665
 36 Pd   -0.00463   -0.00780   -0.00768
 37 Pd    0.00258   -0.00445   -0.00254
 38 Pd   -0.00050    0.00273   -0.01342
 39 Pd   -0.00345   -0.00664    0.01375

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.957092   -0.000718   10.004647    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.009963    1.991242    9.990433    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.968212    1.993193   11.986909    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.995154   -0.001802   11.994085    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975081   -0.014247   14.005456    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.022704    1.993675   14.024249    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985020    1.985753   16.038871    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006691   -0.011117   16.024029    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.983230   -0.031505   18.011010    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.019312    2.010241   18.008241    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.957009    4.011041    9.890446    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.011882    6.030744    9.987988    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.967823    6.028288   11.978590    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.013141    4.012026   11.978148    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.973739    4.025195   14.013057    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.011127    6.030634   14.035488    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984917    6.034422   16.024554    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.017332    4.019455   16.030089    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.986112    4.036844   18.121876    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.000308    6.016252   17.989852    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.026119   -0.002303   10.011275    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.962056    1.983144   10.028184    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.020930    2.000364   11.997713    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.979839   -0.001446   12.011835    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.013506   -0.000907   14.028802    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.956034    1.991260   13.997273    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.004356    2.007611   16.013954    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.969966   -0.012114   16.019904    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.002062   -0.003194   18.101125    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.957990    2.011105   18.014128    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.030669    4.013269   10.000282    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.959734    6.038900   10.025718    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.021712    6.022181   12.008557    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.968054    4.012034   11.989151    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.015748    4.012272   14.017113    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.964780    6.032910   14.008721    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.003671    6.014943   16.014371    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.959761    4.020505   16.026824    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.001924    4.012923   17.989183    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.975985    6.015263   17.995844    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:33:46  -115.693584  -3.37
iter:   2 10:34:36  -116.587833  -3.14  -2.78
iter:   3 10:35:25  -115.673057  -3.43  -2.23
iter:   4 10:36:12  -115.629324  -4.35  -2.92
iter:   5 10:37:02  -115.628188c -5.08  -3.55
iter:   6 10:37:51  -115.627583c -5.53  -3.60
iter:   7 10:38:41  -115.627105c -5.62  -3.81
iter:   8 10:39:30  -115.627175c -6.17  -3.95
iter:   9 10:40:19  -115.627490c -6.40  -4.06c
iter:  10 10:41:09  -115.627268c -6.57  -4.03c
iter:  11 10:41:57  -115.627297c -6.66  -4.12c
iter:  12 10:42:47  -115.627243c -6.96  -4.42c
iter:  13 10:43:37  -115.627208c -7.33  -4.53c
iter:  14 10:44:27  -115.627154c -7.13  -4.66c
iter:  15 10:45:15  -115.627155c -7.74c -4.77c

Converged after 15 iterations.

Dipole moment: (-3.517677, 3.546351, -0.023478) |e|*Ang

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

Kinetic:       -194.609204
Potential:      +20.404584
External:        +0.000000
XC:             +62.888029
Entropy (-ST):   -2.304346
Local:           -3.158390
--------------------------
Free energy:   -116.779328
Extrapolated:  -115.627155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.54187    1.51883
  0   301     -0.49723    1.33776
  0   302     -0.46482    1.18725
  0   303     -0.44696    1.09987

  1   300     -0.44465    1.08840
  1   301     -0.42335    0.98214
  1   302     -0.40956    0.91340
  1   303     -0.38601    0.79826


Fermi level: -0.42692

No gap

Forces in eV/Ang:
  0 Pd    0.00209    0.00323    0.00132
  1 Pd   -0.00003   -0.00249   -0.01529
  2 Pd   -0.00422   -0.00243   -0.01811
  3 Au   -0.00064    0.00728   -0.00712
  4 Pd    0.00524    0.00965    0.01673
  5 Pd   -0.00486   -0.00194   -0.00200
  6 Au    0.00214   -0.01679    0.01090
  7 Pd   -0.00053    0.00570    0.00394
  8 Pd    0.00269    0.00647   -0.00068
  9 Pd   -0.00057   -0.00165    0.01688
 10 Au   -0.00270    0.00004   -0.01658
 11 Pd    0.00106   -0.00077   -0.01845
 12 Pd   -0.00475   -0.00779   -0.00848
 13 Au    0.00686    0.00299   -0.02147
 14 Au    0.00242    0.00754   -0.01338
 15 Pd   -0.00834   -0.01009   -0.00039
 16 Pd    0.00371   -0.00689    0.00123
 17 Pd    0.00813    0.00688   -0.00198
 18 Au    0.00426   -0.00097    0.00243
 19 Pd    0.00080   -0.00508    0.00996
 20 Pd   -0.01595    0.00462    0.01453
 21 Pd    0.00294   -0.00169   -0.00224
 22 Pd   -0.00265    0.00036    0.00751
 23 Pd    0.00462    0.00532    0.00785
 24 Pd   -0.00902    0.01053   -0.01008
 25 Pd    0.01096    0.00091   -0.00036
 26 Pd   -0.00567   -0.00075   -0.00092
 27 Pd    0.00555    0.00716    0.00123
 28 Au   -0.00554    0.00252    0.01125
 29 Pd    0.00529   -0.00033    0.02418
 30 Pd   -0.00619   -0.00076    0.00193
 31 Pd    0.00403   -0.00107   -0.00584
 32 Pd   -0.00373   -0.00881    0.00200
 33 Pd    0.00755    0.00268   -0.00674
 34 Pd   -0.01117    0.00029    0.00370
 35 Pd    0.01693   -0.01293   -0.00026
 36 Pd   -0.00577   -0.00486   -0.00752
 37 Pd    0.00106    0.00547   -0.00501
 38 Pd   -0.00478    0.00393   -0.00492
 39 Pd    0.00029   -0.00682    0.01836

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.350    22.349   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     86.265    86.265   1.6% ||
Hamiltonian:                                13.653     0.077   0.0% |
 Atomic:                                     3.463     2.748   0.1% |
  XC Correction:                             0.715     0.715   0.0% |
 Calculate atomic Hamiltonians:              6.896     6.896   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.058     0.058   0.0% |
 XC 3D grid:                                 3.157     3.157   0.1% |
LCAO initialization:                        74.878     0.424   0.0% |
 LCAO eigensolver:                           6.412     0.003   0.0% |
  Calculate projections:                     0.053     0.053   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           0.366     0.366   0.0% |
  Potential matrix:                          5.885     5.885   0.1% |
  Sum over cells:                            0.057     0.057   0.0% |
 LCAO to grid:                              66.559    66.559   1.2% |
 Set positions (LCAO WFS):                   1.483     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:                                     0.831     0.831   0.0% |
  ST tci:                                    0.272     0.272   0.0% |
  mktci:                                     0.080     0.080   0.0% |
PWDescriptor:                                0.591     0.591   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                5224.325   253.379   4.6% |-|
 Davidson:                                4298.587   868.336  15.9% |-----|
  Apply H:                                 466.362   456.941   8.4% |--|
   HMM T:                                    9.421     9.421   0.2% |
  Subspace diag:                           749.554     0.037   0.0% |
   calc_h_matrix:                          562.412   104.891   1.9% ||
    Apply H:                               457.521   447.937   8.2% |--|
     HMM T:                                  9.584     9.584   0.2% |
   diagonalize:                             23.673    23.673   0.4% |
   rotate_psi:                             163.432   163.432   3.0% ||
  calc. matrices:                         1590.163   676.819  12.4% |----|
   Apply H:                                913.344   895.456  16.4% |------|
    HMM T:                                  17.888    17.888   0.3% |
  diagonalize:                             306.847   306.847   5.6% |-|
  rotate_psi:                              317.324   317.324   5.8% |-|
 Density:                                  414.367     0.008   0.0% |
  Atomic density matrices:                   1.351     1.351   0.0% |
  Mix:                                     171.169   171.169   3.1% ||
  Multipole moments:                         0.088     0.088   0.0% |
  Pseudo density:                          241.752   241.744   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              242.321     1.362   0.0% |
  Atomic:                                   38.678    24.361   0.4% |
   XC Correction:                           14.317    14.317   0.3% |
  Calculate atomic Hamiltonians:           139.547   139.547   2.6% ||
  Communicate:                               0.100     0.100   0.0% |
  Poisson:                                   0.959     0.959   0.0% |
  XC 3D grid:                               61.674    61.674   1.1% |
 Orthonormalize:                            15.671     0.003   0.0% |
  calc_s_matrix:                             2.190     2.190   0.0% |
  inverse-cholesky:                          0.470     0.470   0.0% |
  projections:                               9.260     9.260   0.2% |
  rotate_psi_s:                              3.748     3.748   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      29.637    29.637   0.5% |
-------------------------------------------------------------------
Total:                                              5451.734 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 10:45:32 2023
