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

User:   lacmarco@node055.cluster
Date:   Mon Mar 27 08:23:15 2023
Arch:   x86_64
Pid:    66892
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: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.17 MiB
  Calculator: 496.29 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: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 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: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Au        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdAu      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au        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 Au     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     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 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 Au     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 Au     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 Au     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 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 Au     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 Au     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 08:25:23  -148.865064
iter:   2 08:26:07  -138.777634  -1.30  -1.20
iter:   3 08:26:50  -148.647950  -1.34  -1.27
iter:   4 08:27:33  -139.345250  -1.16  -1.25
iter:   5 08:28:16  -129.226335  -0.65  -1.33
iter:   6 08:28:59  -119.432706  -1.73  -1.71
iter:   7 08:29:42  -116.590556  -2.01  -1.80
iter:   8 08:30:25  -115.703628  -2.21  -1.85
iter:   9 08:31:07  -115.560894  -2.15  -1.99
iter:  10 08:31:50  -116.470326  -2.70  -2.11
iter:  11 08:32:33  -115.316744  -2.87  -2.02
iter:  12 08:33:15  -114.989855  -3.04  -2.23
iter:  13 08:33:59  -114.862195  -2.91  -2.34
iter:  14 08:34:42  -114.836191c -3.30  -2.49
iter:  15 08:35:26  -114.815150c -3.83  -2.58
iter:  16 08:36:09  -114.868777c -3.75  -2.69
iter:  17 08:36:52  -114.828522c -4.07  -2.60
iter:  18 08:37:35  -114.797399c -3.93  -2.70
iter:  19 08:38:18  -114.797363c -4.51  -2.94
iter:  20 08:39:02  -114.795967c -4.88  -2.98
iter:  21 08:39:45  -114.794931c -4.69  -3.06
iter:  22 08:40:29  -114.792428c -4.85  -3.21
iter:  23 08:41:12  -114.806843c -4.91  -3.43
iter:  24 08:41:56  -114.791189c -5.03  -3.08
iter:  25 08:42:39  -114.790919c -5.70  -3.70
iter:  26 08:43:22  -114.790942c -6.46  -3.92
iter:  27 08:44:07  -114.791039c -6.39  -4.04c
iter:  28 08:44:53  -114.791244c -6.44  -4.20c
iter:  29 08:45:39  -114.791111c -6.92  -4.22c
iter:  30 08:46:24  -114.791246c -7.29  -4.42c
iter:  31 08:47:09  -114.791181c -7.57c -4.49c

Converged after 31 iterations.

Dipole moment: (-3.907036, -0.019807, -0.025607) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -181.422500
Potential:      +13.230671
External:        +0.000000
XC:             +57.443284
Entropy (-ST):   -2.217984
Local:           -2.933645
--------------------------
Free energy:   -115.900173
Extrapolated:  -114.791181

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47775    1.32220
  0   299     -0.45325    1.20851
  0   300     -0.42318    1.06119
  0   301     -0.38642    0.87808

  1   298     -0.43840    1.13650
  1   299     -0.41781    1.03439
  1   300     -0.39002    0.89583
  1   301     -0.36390    0.76909


Fermi level: -0.41093

No gap

Forces in eV/Ang:
  0 Pd    0.07592   -0.19080    0.04008
  1 Pd    0.13342    0.00435    0.13783
  2 Au    0.21671   -0.17978   -0.11806
  3 Pd    0.00996   -0.13380   -0.20388
  4 Pd    0.13711    0.01417    0.16761
  5 Pd    0.12631   -0.12436   -0.02566
  6 Pd   -0.12376   -0.43259    0.09452
  7 Pd   -0.12992   -0.00864    0.18522
  8 Pd    0.00732    0.00111   -0.22550
  9 Pd    0.00538   -0.28863   -0.01888
 10 Pd    0.08320    0.21357    0.02686
 11 Pd   -0.00568   -0.00656    0.24139
 12 Pd    0.12614    0.12826   -0.34491
 13 Pd    0.25235    0.13554   -0.22284
 14 Au   -0.00005   -0.00787   -0.01553
 15 Pd   -0.00680    0.12970   -0.19893
 16 Pd   -0.00757    0.41377    0.20316
 17 Au    0.16423    0.00567   -0.07419
 18 Au   -0.18792    0.00674    0.48288
 19 Pd   -0.00224    0.27540    0.00194
 20 Pd   -0.08816   -0.07648    0.14687
 21 Au   -0.17782    0.00614   -0.47616
 22 Pd   -0.16346    0.10969   -0.08079
 23 Pd   -0.00582   -0.17434   -0.20038
 24 Au   -0.16919    0.17623    0.02174
 25 Pd   -0.13104    0.01315    0.13499
 26 Pd    0.11980   -0.18312    0.07573
 27 Pd    0.12403    0.10825    0.30797
 28 Pd   -0.00363    0.00818   -0.22551
 29 Pd   -0.00112   -0.15677   -0.12920
 30 Pd   -0.08137    0.06824    0.16184
 31 Pd    0.00976   -0.01615    0.22095
 32 Pd   -0.12920   -0.09808   -0.32422
 33 Pd   -0.23005    0.17526   -0.21287
 34 Pd   -0.00995   -0.15072   -0.15704
 35 Au    0.00339   -0.00159   -0.01457
 36 Pd    0.00552    0.18633    0.18775
 37 Pd   -0.11604   -0.10965    0.07903
 38 Au    0.17623   -0.00167    0.47284
 39 Pd    0.00473    0.16215   -0.09244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995801   -0.019080   10.004008    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.006998    2.005883   10.013783    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.009880    1.987469   11.993641    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994652   -0.013380   11.985060    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001920    0.001417   14.027656    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006288    1.993011   14.008329    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975833    1.962188   16.025794    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980664   -0.000864   16.034865    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988941    0.000111   17.999240    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994194    1.976584   18.019902    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996529    4.032252   10.002686    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993089    6.015686   10.024139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000823    6.029168   11.970957    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.018891    4.024449   11.983163    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.988204    4.010108   14.009341    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992977    6.029312   13.991002    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987453    6.057719   16.036658    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.010079    4.011462   16.008924    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.969418    4.011569   18.070078    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993433    6.043882   18.021984    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.990288   -0.007648   10.014687    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.964979    2.006062    9.952384    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.982758    2.016417   11.997368    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982179   -0.017434   11.985410    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.982185    0.017623   14.013069    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.969658    2.006763   14.024394    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.011083    1.987135   16.023915    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.995165    0.010825   16.047139    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998741    0.000818   17.999238    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982649    1.989771   18.008870    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.990967    4.017718   10.016184    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983738    6.014727   10.022095    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.986184    6.006534   11.973026    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.959757    4.028421   11.984161    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998109    3.995822   13.995191    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.983100    6.016184   14.009438    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999655    6.034975   16.035117    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.971158    3.999930   16.024245    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.016726    4.010728   18.069073    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983235    6.032557   18.012545    ( 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 08:48:17  -121.710212  -1.50
iter:   2 08:49:01  -157.618297  -1.20  -1.81
iter:   3 08:49:46  -118.489399  -1.73  -1.43
iter:   4 08:50:31  -115.492973  -2.21  -2.02
iter:   5 08:51:16  -115.180426  -3.01  -2.36
iter:   6 08:52:01  -115.392795  -2.84  -2.49
iter:   7 08:52:46  -115.004304  -3.51  -2.35
iter:   8 08:53:31  -114.978462  -4.24  -2.75
iter:   9 08:54:16  -114.967754c -3.78  -2.87
iter:  10 08:55:01  -114.965210c -4.30  -3.02
iter:  11 08:55:46  -114.963717c -4.99  -3.13
iter:  12 08:56:31  -114.960879c -4.51  -3.17
iter:  13 08:57:16  -114.961347c -4.99  -3.37
iter:  14 08:58:00  -114.965409c -5.10  -3.47
iter:  15 08:58:45  -114.961459c -5.45  -3.34
iter:  16 08:59:30  -114.960904c -5.45  -3.53
iter:  17 09:00:15  -114.960912c -5.53  -3.89
iter:  18 09:01:00  -114.960846c -6.25  -3.97
iter:  19 09:01:45  -114.960745c -6.55  -4.04c
iter:  20 09:02:30  -114.960630c -6.34  -4.15c
iter:  21 09:03:15  -114.960850c -6.93  -4.34c
iter:  22 09:04:00  -114.960647c -6.97  -4.12c
iter:  23 09:04:46  -114.960692c -7.34  -4.38c
iter:  24 09:05:31  -114.960738c -7.07  -4.49c
iter:  25 09:06:17  -114.960740c -7.44c -4.72c

Converged after 25 iterations.

Dipole moment: (-4.737993, 1.248360, -0.028969) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -186.408699
Potential:      +17.559903
External:        +0.000000
XC:             +57.956887
Entropy (-ST):   -2.230135
Local:           -2.953762
--------------------------
Free energy:   -116.075807
Extrapolated:  -114.960740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48466    1.32914
  0   299     -0.45220    1.17764
  0   300     -0.42399    1.03849
  0   301     -0.39418    0.88990

  1   298     -0.44375    1.13647
  1   299     -0.42015    1.01930
  1   300     -0.40085    0.92296
  1   301     -0.37480    0.79549


Fermi level: -0.41629

No gap

Forces in eV/Ang:
  0 Pd    0.01147   -0.04666   -0.09171
  1 Pd    0.07495    0.00179   -0.00253
  2 Au   -0.10855    0.02328   -0.06454
  3 Pd    0.03951   -0.03542   -0.04680
  4 Pd   -0.00315   -0.00158   -0.04597
  5 Pd   -0.03864    0.01964    0.01019
  6 Pd    0.03814    0.08024    0.02913
  7 Pd    0.03436   -0.00552   -0.00038
  8 Pd    0.01044    0.00757    0.08464
  9 Pd    0.00541   -0.05291   -0.02644
 10 Pd    0.01724    0.04039    0.03218
 11 Pd    0.00783    0.00223   -0.03617
 12 Pd   -0.00079   -0.00994    0.01669
 13 Pd   -0.03802    0.01127    0.01376
 14 Au    0.01632   -0.01716   -0.02373
 15 Pd    0.00451    0.00555   -0.05187
 16 Pd    0.01650   -0.07528    0.05567
 17 Au   -0.02177    0.00274    0.14212
 18 Au   -0.00845   -0.00669    0.12912
 19 Pd    0.00055    0.04939    0.02947
 20 Pd   -0.03670   -0.02029    0.02915
 21 Au   -0.03216    0.00386   -0.20185
 22 Pd    0.05641   -0.03555   -0.07385
 23 Pd   -0.02731    0.05213   -0.03006
 24 Au    0.04793   -0.06996   -0.04886
 25 Pd    0.02516   -0.01721   -0.10095
 26 Pd   -0.01816    0.02434    0.10834
 27 Pd   -0.05345   -0.03904   -0.03602
 28 Pd   -0.00819    0.01204   -0.03335
 29 Pd   -0.00575   -0.06055    0.02734
 30 Pd   -0.03189    0.01487   -0.06678
 31 Pd   -0.00532   -0.00636    0.02032
 32 Pd    0.00532    0.06221    0.01955
 33 Pd    0.04895   -0.07406   -0.07781
 34 Pd    0.00574    0.01530   -0.01913
 35 Au   -0.04367    0.05817    0.00906
 36 Pd    0.00740    0.00882    0.01938
 37 Pd    0.00222    0.01809    0.06561
 38 Au    0.01885   -0.00854    0.25344
 39 Pd   -0.00468    0.06895   -0.00680

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.997829   -0.026053    9.994791    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.016328    2.006118   10.015007    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.000801    1.987974   11.985572    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998918   -0.018555   11.977930    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003072    0.001404   14.024632    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.003588    1.993733   14.009124    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978508    1.965953   16.029883    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982875   -0.001538   16.036828    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990119    0.000920   18.005709    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994822    1.967895   18.016916    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.999243    4.038812   10.006363    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993851    6.015850   10.022943    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.002105    6.029509   11.968982    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.017620    4.027101   11.982200    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.989921    4.008217   14.006676    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993378    6.031299   13.983392    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989107    6.054273   16.044714    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.009564    4.011811   16.023077    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.966495    4.010937   18.088889    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993466    6.052058   18.025106    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.985473   -0.010610   10.019343    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.959672    2.006534    9.925992    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.986926    2.013862   11.988723    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.979243   -0.013834   11.980079    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.985399    0.012167   14.008162    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.970889    2.005094   14.015231    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.010468    1.987716   16.036136    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.990881    0.007887   16.046680    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.997840    0.002174   17.993289    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982032    1.981703   18.010349    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.986732    4.020022   10.010906    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983283    6.013884   10.026623    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.985346    6.012020   11.971576    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.962420    4.022523   11.973670    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998605    3.995803   13.991480    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.978542    6.022288   14.010233    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.000493    6.037919   16.039188    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.970136    4.000647   16.032004    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.020616    4.009812   18.100857    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982794    6.041567   18.010830    ( 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 09:07:24  -115.804622  -2.56
iter:   2 09:08:09  -121.984978  -2.15  -2.25
iter:   3 09:08:54  -115.374172  -2.50  -1.85
iter:   4 09:09:38  -115.029056  -3.29  -2.47
iter:   5 09:10:23  -115.005527  -3.89  -2.87
iter:   6 09:11:10  -114.993930c -4.51  -2.97
iter:   7 09:11:57  -114.989510c -4.99  -3.24
iter:   8 09:12:44  -114.988109c -4.85  -3.42
iter:   9 09:13:32  -114.987755c -5.53  -3.62
iter:  10 09:14:20  -114.987675c -5.70  -3.74
iter:  11 09:15:07  -114.987753c -5.91  -3.89
iter:  12 09:15:54  -114.987822c -6.30  -4.02c
iter:  13 09:16:41  -114.987756c -6.41  -3.84
iter:  14 09:17:29  -114.987577c -6.82  -4.15c
iter:  15 09:18:19  -114.987541c -6.37  -4.18c
iter:  16 09:19:09  -114.987501c -6.94  -4.39c
iter:  17 09:19:57  -114.987484c -7.31  -4.51c
iter:  18 09:20:46  -114.987481c -7.32  -4.66c
iter:  19 09:21:34  -114.987457c -7.62c -4.83c

Converged after 19 iterations.

Dipole moment: (-4.882592, 2.093461, -0.031607) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -189.111799
Potential:      +19.780555
External:        +0.000000
XC:             +58.406806
Entropy (-ST):   -2.229341
Local:           -2.948349
--------------------------
Free energy:   -116.102127
Extrapolated:  -114.987457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48868    1.33250
  0   299     -0.45515    1.17614
  0   300     -0.42635    1.03399
  0   301     -0.39642    0.88487

  1   298     -0.44682    1.13551
  1   299     -0.42423    1.02341
  1   300     -0.40581    0.93143
  1   301     -0.37953    0.80250


Fermi level: -0.41955

No gap

Forces in eV/Ang:
  0 Pd   -0.00052   -0.00933   -0.05700
  1 Pd    0.02107    0.00417    0.00376
  2 Au   -0.03195   -0.02016   -0.08830
  3 Pd   -0.02910    0.04203   -0.00307
  4 Pd   -0.00024    0.00073   -0.01845
  5 Pd    0.00654    0.00306   -0.00796
  6 Pd   -0.00419    0.04881    0.01732
  7 Pd    0.00214   -0.01269   -0.05215
  8 Pd   -0.00268    0.01044    0.05417
  9 Pd   -0.00302   -0.01961    0.01610
 10 Pd    0.01645    0.00921   -0.00200
 11 Pd    0.00851   -0.00965   -0.05858
 12 Pd   -0.03345    0.00813    0.04220
 13 Pd   -0.01106   -0.02768    0.01652
 14 Au   -0.01387    0.02234    0.01710
 15 Pd   -0.00759   -0.02666    0.02573
 16 Pd    0.01092   -0.05986    0.00620
 17 Au    0.01740    0.02638    0.09303
 18 Au   -0.00757   -0.00721    0.08649
 19 Pd    0.01038    0.01798    0.03854
 20 Pd   -0.00659   -0.01671   -0.02815
 21 Au   -0.00612   -0.00822   -0.14630
 22 Pd    0.03154   -0.00410   -0.02679
 23 Pd    0.01763    0.04257   -0.05297
 24 Au   -0.00850    0.03628    0.00230
 25 Pd   -0.00236   -0.00111   -0.01132
 26 Pd   -0.00056    0.05493    0.00765
 27 Pd    0.01544    0.01288   -0.04867
 28 Pd   -0.00328    0.00001    0.02392
 29 Pd    0.00983   -0.03970    0.02969
 30 Pd   -0.02029    0.02398   -0.04708
 31 Pd   -0.01137   -0.00004    0.00240
 32 Pd    0.03287   -0.01908    0.01256
 33 Pd    0.00955   -0.02813   -0.03021
 34 Pd   -0.00180   -0.00187    0.01384
 35 Au    0.03139   -0.03787   -0.00936
 36 Pd   -0.02484   -0.06946    0.02218
 37 Pd   -0.00776    0.00677    0.04594
 38 Au    0.00711    0.01008    0.14674
 39 Pd   -0.00544    0.03838    0.02052

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.999682   -0.033809    9.979053    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.027250    2.007032   10.017546    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.990872    1.983419   11.963943    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996793   -0.015754   11.971056    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004862    0.001633   14.020710    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.003900    1.993782   14.008075    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978608    1.973585   16.036351    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.983716   -0.004257   16.030524    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990497    0.003281   18.017682    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994758    1.956452   18.017569    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.004555    4.046448   10.008679    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995794    6.014233   10.013849    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998132    6.032143   11.972315    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.016808    4.025120   11.982697    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.988659    4.010772   14.007743    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992276    6.029004   13.981232    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992049    6.044788   16.052745    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.013513    4.016668   16.048101    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.961773    4.009317   18.120207    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995273    6.062774   18.033895    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.980431   -0.016081   10.018706    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.953687    2.005472    9.879284    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.993916    2.012295   11.977673    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.980296   -0.005392   11.965772    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.984758    0.016187   14.005453    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.970285    2.003888   14.008192    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.010889    1.996219   16.046211    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.991661    0.009000   16.040314    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.996641    0.003146   17.991721    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983316    1.968210   18.015488    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.979751    4.026250   10.000466    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.981082    6.013188   10.031777    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.989491    6.011612   11.970275    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.964072    4.015061   11.959769    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998548    3.994297   13.990185    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.980973    6.019779   14.009026    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.996784    6.029272   16.047211    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.967207    4.001452   16.045772    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.025813    4.010936   18.151218    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.981591    6.055503   18.012529    ( 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 09:22:47  -117.222076  -2.27
iter:   2 09:23:35  -138.028230  -1.60  -2.03
iter:   3 09:24:23  -116.770490  -2.09  -1.58
iter:   4 09:25:10  -115.124115  -2.67  -2.20
iter:   5 09:25:57  -115.042460  -3.49  -2.72
iter:   6 09:26:44  -115.079215c -4.09  -2.90
iter:   7 09:27:30  -115.022541c -4.45  -2.77
iter:   8 09:28:17  -115.014506c -4.34  -3.11
iter:   9 09:29:06  -115.011960c -4.90  -3.29
iter:  10 09:29:54  -115.011292c -5.46  -3.48
iter:  11 09:30:40  -115.010992c -5.47  -3.56
iter:  12 09:31:28  -115.010883c -5.52  -3.75
iter:  13 09:32:15  -115.011032c -5.97  -3.86
iter:  14 09:33:03  -115.010779c -6.34  -4.04c
iter:  15 09:33:50  -115.010606c -6.05  -3.97
iter:  16 09:34:31  -115.010645c -6.67  -4.16c
iter:  17 09:35:12  -115.010540c -6.77  -4.25c
iter:  18 09:35:57  -115.010512c -6.89  -4.33c
iter:  19 09:36:45  -115.010462c -6.96  -4.42c
iter:  20 09:37:32  -115.010491c -7.66c -4.57c

Converged after 20 iterations.

Dipole moment: (-4.942214, 1.899870, -0.032821) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -193.889589
Potential:      +23.681643
External:        +0.000000
XC:             +59.278298
Entropy (-ST):   -2.225596
Local:           -2.968045
--------------------------
Free energy:   -116.123289
Extrapolated:  -115.010491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49747    1.34463
  0   299     -0.46292    1.18442
  0   300     -0.43244    1.03419
  0   301     -0.39961    0.87074

  1   298     -0.45384    1.14026
  1   299     -0.43281    1.03602
  1   300     -0.41343    0.93919
  1   301     -0.38654    0.80714


Fermi level: -0.42560

No gap

Forces in eV/Ang:
  0 Pd   -0.00101    0.00040   -0.03364
  1 Pd   -0.02335    0.00621   -0.02970
  2 Au    0.01038    0.01703   -0.01164
  3 Pd   -0.02636    0.01111    0.02611
  4 Pd   -0.01614    0.02093    0.00046
  5 Pd   -0.02401    0.05024   -0.00719
  6 Pd    0.00080    0.02508   -0.01270
  7 Pd   -0.02340   -0.00126   -0.02773
  8 Pd   -0.00105   -0.00607   -0.01624
  9 Pd   -0.00115    0.02036    0.02996
 10 Pd    0.00495   -0.01110   -0.03181
 11 Pd   -0.00547   -0.00356   -0.00975
 12 Pd    0.00360    0.01004    0.00040
 13 Pd   -0.00726   -0.02046    0.01825
 14 Au    0.00862   -0.05273    0.01641
 15 Pd    0.01523   -0.02686    0.03783
 16 Pd   -0.00895   -0.00810   -0.00014
 17 Au   -0.00144   -0.01913    0.01616
 18 Au   -0.00364    0.00132    0.01391
 19 Pd   -0.00033   -0.00718    0.04015
 20 Pd    0.01232   -0.01048   -0.05439
 21 Au    0.00222    0.00383   -0.04491
 22 Pd    0.02551    0.01950   -0.00631
 23 Pd    0.00397    0.00445   -0.00793
 24 Au    0.01059   -0.00393    0.01243
 25 Pd    0.01856    0.03110    0.02932
 26 Pd    0.00059    0.04390   -0.02935
 27 Pd    0.02775    0.00095   -0.04215
 28 Pd    0.00341   -0.00408    0.01827
 29 Pd    0.00087    0.00646    0.02358
 30 Pd    0.00621    0.00766   -0.02031
 31 Pd   -0.00011    0.00065   -0.03716
 32 Pd   -0.00228   -0.02019    0.03207
 33 Pd   -0.00868   -0.02424    0.00961
 34 Pd   -0.00349   -0.00630    0.02665
 35 Au   -0.01257   -0.01559   -0.00249
 36 Pd    0.01599   -0.03641   -0.01649
 37 Pd   -0.00476   -0.00059    0.03727
 38 Au    0.00608    0.00150    0.01825
 39 Pd    0.00098   -0.00215    0.02103

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000144   -0.035928    9.971602    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.027426    2.007928   10.014689    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.989567    1.984685   11.958232    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993937   -0.014769   11.972050    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003470    0.004122   14.019888    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.000869    1.999686   14.007162    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978983    1.977893   16.036414    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981310   -0.004904   16.026690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990584    0.003029   18.018272    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994697    1.955839   18.020782    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.006327    4.047258   10.005789    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995540    6.013590   10.011330    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998193    6.033833   11.972409    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.015823    4.022845   11.984653    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.989696    4.004742   14.009476    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993939    6.025846   13.984249    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991650    6.042219   16.055080    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.013970    4.015209   16.055510    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.960155    4.009151   18.129220    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995509    6.064747   18.040313    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.980450   -0.018552   10.012925    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.952267    2.005823    9.863370    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.998385    2.014081   11.974127    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.980543   -0.003246   11.961896    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.986210    0.015742   14.005889    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.972446    2.007141   14.009479    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.011013    2.002599   16.045891    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.994553    0.008968   16.034547    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.996743    0.002992   17.992734    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983532    1.965819   18.019132    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.978842    4.028417    9.995943    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.980686    6.013043   10.028910    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.989666    6.009828   11.973456    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.963509    4.010456   11.957344    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998188    3.993241   13.992545    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.979291    6.018353   14.008646    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998207    6.024195   16.047117    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.966012    4.001530   16.053235    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.027904    4.011163   18.165246    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.981471    6.058588   18.014973    ( 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 09:38:42  -115.120653  -3.16
iter:   2 09:39:29  -116.213294  -3.04  -2.68
iter:   3 09:40:14  -115.073155  -3.32  -2.18
iter:   4 09:41:02  -115.019942  -4.29  -2.85
iter:   5 09:41:48  -115.018057c -4.86  -3.38
iter:   6 09:42:35  -115.016723c -5.14  -3.46
iter:   7 09:43:22  -115.016147c -5.45  -3.69
iter:   8 09:44:07  -115.016034c -5.97  -3.80
iter:   9 09:44:55  -115.016319c -6.06  -3.88
iter:  10 09:45:42  -115.016348c -6.15  -3.96
iter:  11 09:46:28  -115.016099c -6.31  -3.72
iter:  12 09:47:16  -115.016073c -6.88  -4.29c
iter:  13 09:48:02  -115.016012c -7.02  -4.40c
iter:  14 09:48:48  -115.015934c -6.87  -4.51c
iter:  15 09:49:34  -115.015906c -7.45c -4.65c

Converged after 15 iterations.

Dipole moment: (-4.866127, 1.920788, -0.032668) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -196.646551
Potential:      +26.030766
External:        +0.000000
XC:             +59.672701
Entropy (-ST):   -2.223888
Local:           -2.960877
--------------------------
Free energy:   -116.127850
Extrapolated:  -115.015906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50133    1.34973
  0   299     -0.46669    1.18960
  0   300     -0.43563    1.03663
  0   301     -0.40175    0.86798

  1   298     -0.45777    1.14629
  1   299     -0.43603    1.03863
  1   300     -0.41642    0.94063
  1   301     -0.38891    0.80556


Fermi level: -0.42830

No gap

Forces in eV/Ang:
  0 Pd   -0.00379    0.00742   -0.02402
  1 Pd   -0.01172   -0.00010   -0.02942
  2 Au   -0.00187   -0.00460   -0.02021
  3 Pd    0.00446    0.01134    0.01410
  4 Pd   -0.00767    0.00645   -0.00318
  5 Pd    0.01842   -0.00757   -0.00746
  6 Pd   -0.00384   -0.00271    0.01929
  7 Pd    0.00078    0.00716   -0.00247
  8 Pd   -0.00134    0.00116   -0.01518
  9 Pd    0.00209    0.00461    0.03102
 10 Pd   -0.00338   -0.00582   -0.03515
 11 Pd    0.00101   -0.00250   -0.00154
 12 Pd   -0.00375   -0.00927    0.00663
 13 Pd    0.00630   -0.00037   -0.00466
 14 Au   -0.01576    0.01796    0.00948
 15 Pd   -0.00595   -0.01510    0.02381
 16 Pd   -0.00582   -0.01088   -0.00599
 17 Au   -0.00397    0.00343    0.02040
 18 Au   -0.00113    0.00339    0.00448
 19 Pd    0.00419   -0.00418    0.02634
 20 Pd    0.00386   -0.00571   -0.03105
 21 Au    0.00725    0.00186   -0.01713
 22 Pd    0.00338   -0.00519   -0.00772
 23 Pd    0.00009    0.00446   -0.01231
 24 Au   -0.01211    0.02892    0.00671
 25 Pd   -0.00437    0.00848    0.01774
 26 Pd    0.00232   -0.00566   -0.00627
 27 Pd    0.00511    0.01088    0.00042
 28 Pd    0.00376    0.00102   -0.00592
 29 Pd   -0.00114   -0.00376    0.01663
 30 Pd    0.00492    0.00533   -0.01450
 31 Pd   -0.00104   -0.00589   -0.02658
 32 Pd   -0.00737   -0.00869    0.00024
 33 Pd    0.00051    0.00345   -0.00103
 34 Pd    0.00302   -0.00730    0.01377
 35 Au    0.02374   -0.03272   -0.00804
 36 Pd    0.00289   -0.00764    0.01430
 37 Pd    0.00621    0.00614    0.02579
 38 Au    0.00068    0.00274   -0.00506
 39 Pd   -0.00145    0.00398    0.02413

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.401    15.400   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     74.710    74.710   1.4% ||
Hamiltonian:                                11.758     0.054   0.0% |
 Atomic:                                     3.359     2.534   0.0% |
  XC Correction:                             0.825     0.825   0.0% |
 Calculate atomic Hamiltonians:              5.559     5.559   0.1% |
 Communicate:                                0.025     0.025   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 2.712     2.712   0.1% |
LCAO initialization:                        72.198     0.540   0.0% |
 LCAO eigensolver:                           6.752     0.001   0.0% |
  Calculate projections:                     0.032     0.032   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.359     0.359   0.0% |
  Potential matrix:                          6.297     6.297   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              63.019    63.019   1.2% |
 Set positions (LCAO WFS):                   1.886     0.407   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.019     1.019   0.0% |
  ST tci:                                    0.367     0.367   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.616     0.616   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                4986.780   394.904   7.6% |--|
 Davidson:                                3949.252   813.272  15.7% |-----|
  Apply H:                                 381.949   372.419   7.2% |--|
   HMM T:                                    9.530     9.530   0.2% |
  Subspace diag:                           689.935     0.031   0.0% |
   calc_h_matrix:                          503.325   114.026   2.2% ||
    Apply H:                               389.299   379.046   7.3% |--|
     HMM T:                                 10.253    10.253   0.2% |
   diagonalize:                             11.245    11.245   0.2% |
   rotate_psi:                             175.334   175.334   3.4% ||
  calc. matrices:                         1443.589   679.870  13.1% |----|
   Apply H:                                763.719   744.404  14.3% |-----|
    HMM T:                                  19.315    19.315   0.4% |
  diagonalize:                             289.669   289.669   5.6% |-|
  rotate_psi:                              330.838   330.838   6.4% |--|
 Density:                                  389.270     0.006   0.0% |
  Atomic density matrices:                   1.739     1.739   0.0% |
  Mix:                                     148.906   148.906   2.9% ||
  Multipole moments:                         0.085     0.085   0.0% |
  Pseudo density:                          238.534   238.529   4.6% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              238.198     1.169   0.0% |
  Atomic:                                   60.122    45.376   0.9% |
   XC Correction:                           14.746    14.746   0.3% |
  Calculate atomic Hamiltonians:           120.208   120.208   2.3% ||
  Communicate:                               0.085     0.085   0.0% |
  Poisson:                                   0.780     0.780   0.0% |
  XC 3D grid:                               55.834    55.834   1.1% |
 Orthonormalize:                            15.157     0.002   0.0% |
  calc_s_matrix:                             2.215     2.215   0.0% |
  inverse-cholesky:                          0.193     0.193   0.0% |
  projections:                               8.554     8.554   0.2% |
  rotate_psi_s:                              4.193     4.193   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.973    29.973   0.6% |
-------------------------------------------------------------------
Total:                                              5191.470 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 09:49:47 2023
