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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 09:21:56 2023
Arch:   x86_64
Pid:    69982
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: 182.57 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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:24:20  -149.590329
iter:   2 09:25:09  -139.830210  -1.27  -1.20
iter:   3 09:26:04  -142.099332  -1.49  -1.27
iter:   4 09:26:54  -152.855705  -1.05  -1.27
iter:   5 09:27:44  -138.796955  -0.57  -1.27
iter:   6 09:28:38  -125.193421  -1.67  -1.65
iter:   7 09:29:31  -117.584487  -1.54  -1.76
iter:   8 09:30:23  -117.497598  -2.28  -1.81
iter:   9 09:31:17  -116.403423  -2.16  -1.91
iter:  10 09:32:11  -115.517150  -2.50  -2.03
iter:  11 09:33:03  -115.345816  -2.84  -2.15
iter:  12 09:33:57  -115.202910  -2.92  -2.21
iter:  13 09:34:49  -115.142673c -3.12  -2.27
iter:  14 09:35:43  -115.116466c -3.17  -2.38
iter:  15 09:36:36  -115.159126c -3.53  -2.41
iter:  16 09:37:29  -115.096734c -3.93  -2.45
iter:  17 09:38:23  -115.074251c -3.92  -2.56
iter:  18 09:39:14  -115.065287c -3.73  -2.68
iter:  19 09:40:05  -115.060899c -4.29  -2.82
iter:  20 09:40:59  -115.057221c -4.45  -2.89
iter:  21 09:41:52  -115.055882c -4.65  -2.96
iter:  22 09:42:46  -115.066912c -4.82  -3.01
iter:  23 09:43:39  -115.051882c -4.57  -2.93
iter:  24 09:44:31  -115.051401c -4.92  -3.07
iter:  25 09:45:24  -115.050699c -4.48  -3.12
iter:  26 09:46:18  -115.050266c -5.54  -3.46
iter:  27 09:47:12  -115.049792c -5.68  -3.53
iter:  28 09:47:58  -115.051234c -5.20  -3.67
iter:  29 09:48:51  -115.049044c -5.95  -3.53
iter:  30 09:49:44  -115.049015c -6.54  -4.01c
iter:  31 09:50:37  -115.049020c -6.56  -4.23c
iter:  32 09:51:23  -115.049043c -7.02  -4.50c
iter:  33 09:52:04  -115.049071c -7.39  -4.68c
iter:  34 09:52:51  -115.049080c -7.85c -4.85c

Converged after 34 iterations.

Dipole moment: (-3.966129, -0.048169, -0.005895) |e|*Ang

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

Kinetic:       -185.032027
Potential:      +15.662672
External:        +0.000000
XC:             +58.358835
Entropy (-ST):   -2.242239
Local:           -2.917440
--------------------------
Free energy:   -116.170199
Extrapolated:  -115.049080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51780    1.46457
  0   299     -0.46095    1.21546
  0   300     -0.44308    1.12881
  0   301     -0.42830    1.05558

  1   298     -0.43034    1.06575
  1   299     -0.41194    0.97381
  1   300     -0.38820    0.85613
  1   301     -0.37448    0.78970


Fermi level: -0.41717

No gap

Forces in eV/Ang:
  0 Pd    0.07746    0.06754    0.19967
  1 Pd   -0.19640   -0.06395    0.01057
  2 Pd    0.02189   -0.12634   -0.16868
  3 Pd   -0.12346   -0.22356   -0.17402
  4 Pd   -0.15066   -0.15629   -0.04199
  5 Au   -0.16697    0.00427    0.18460
  6 Pd   -0.10600   -0.00509    0.17238
  7 Pd   -0.12626    0.19083    0.04485
  8 Pd   -0.00964    0.14999   -0.13148
  9 Pd    0.01045    0.00923   -0.20946
 10 Pd    0.21914   -0.07749    0.06756
 11 Pd   -0.07300    0.07541    0.16664
 12 Pd    0.27937    0.12587    0.05883
 13 Pd   -0.28997    0.22296   -0.07516
 14 Pd   -0.01212    0.15813    0.13928
 15 Pd   -0.12127   -0.01288   -0.13642
 16 Pd    0.01357    0.00430   -0.20564
 17 Pd   -0.12454   -0.19223    0.06543
 18 Pd   -0.00605   -0.14845   -0.13752
 19 Au   -0.17183   -0.00432    0.48595
 20 Pd   -0.07219   -0.06202    0.06808
 21 Pd    0.18731   -0.19141   -0.08770
 22 Au   -0.01964   -0.38807   -0.11163
 23 Pd    0.12799    0.05323    0.05739
 24 Pd    0.14099   -0.14614   -0.00688
 25 Pd    0.11183   -0.12058    0.31382
 26 Pd    0.11960   -0.00386    0.21690
 27 Pd    0.12444    0.30877   -0.06535
 28 Pd    0.00837    0.27844   -0.00539
 29 Pd   -0.00637   -0.00022   -0.23452
 30 Au   -0.31358    0.05772   -0.67785
 31 Au    0.11656    0.30296   -0.50134
 32 Pd   -0.28558    0.27812    0.14523
 33 Au    0.39193   -0.05732    0.24555
 34 Pd    0.01797    0.15475    0.16112
 35 Pd    0.12374    0.11999    0.01131
 36 Au   -0.00969    0.00490   -0.25305
 37 Pd    0.12369   -0.31210   -0.04046
 38 Pd    0.00191   -0.28004   -0.01289
 39 Au    0.17761    0.00453    0.46028

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995955    0.006754   10.019967    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.974017    1.999053   10.001057    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990399    1.992813   11.988579    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981311   -0.022356   11.988046    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973143   -0.015629   14.006696    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976960    2.005875   14.029355    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977609    2.004938   16.033581    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981031    0.019083   16.020827    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987245    0.014999   18.008643    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994702    2.006371   18.000845    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.010123    4.003147   10.006756    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.986357    6.023884   10.016664    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.016147    6.028930   12.011331    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.964661    4.033192   11.997932    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986998    4.026709   14.024824    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981530    6.015054   13.997253    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989566    6.016772   15.995779    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981203    3.991672   16.022886    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.987605    3.996050   18.008039    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.976474    6.015911   18.070386    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.991886   -0.006202   10.006808    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.001492    1.986307    9.991230    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.997141    1.966641   11.994285    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.995561    0.005323   12.011187    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.013204   -0.014614   14.010207    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.993945    1.993389   14.042277    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.011065    2.005061   16.038033    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.995205    0.030877   16.009808    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999942    0.027844   18.021251    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982125    2.005425   17.998339    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.967746    4.016667    9.932215    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.994418    6.046639    9.949866    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.970547    6.044155   12.019970    ( 0.0000,  0.0000,  0.0000)
  33 Au     1.021954    4.005163   12.030003    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.000901    4.026370   14.027007    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.995136    6.028342   14.012026    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.998136    6.016832   15.991038    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.995131    3.979685   16.012297    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999296    3.982892   18.020501    ( 0.0000,  0.0000,  0.0000)
  39 Au     1.000523    6.016796   18.067819    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 09:53:55  -119.328635  -1.53
iter:   2 09:54:46  -138.803854  -1.53  -1.93
iter:   3 09:55:41  -116.889533  -2.04  -1.55
iter:   4 09:56:31  -115.816178  -2.39  -2.13
iter:   5 09:57:19  -115.560406  -3.11  -2.30
iter:   6 09:58:06  -115.469468  -3.20  -2.38
iter:   7 09:58:48  -115.266657c -3.47  -2.45
iter:   8 09:59:29  -115.247734c -3.44  -2.78
iter:   9 10:00:17  -115.244233c -4.13  -2.96
iter:  10 10:00:58  -115.239900c -4.72  -3.06
iter:  11 10:01:40  -115.238774c -4.84  -3.12
iter:  12 10:02:20  -115.237824c -4.63  -3.20
iter:  13 10:03:02  -115.242998c -4.95  -3.31
iter:  14 10:03:44  -115.237228c -5.35  -3.22
iter:  15 10:04:32  -115.236763c -5.20  -3.51
iter:  16 10:05:23  -115.236876c -5.42  -3.74
iter:  17 10:06:12  -115.236593c -5.96  -3.82
iter:  18 10:07:00  -115.236665c -6.20  -3.91
iter:  19 10:07:49  -115.236397c -6.24  -3.96
iter:  20 10:08:38  -115.236512c -6.84  -4.06c
iter:  21 10:09:24  -115.236339c -6.65  -4.05c
iter:  22 10:10:14  -115.236321c -6.88  -4.20c
iter:  23 10:11:04  -115.236368c -6.93  -4.27c
iter:  24 10:11:52  -115.236382c -6.92  -4.38c
iter:  25 10:12:41  -115.236435c -7.44c -4.51c

Converged after 25 iterations.

Dipole moment: (-2.830698, -2.142883, -0.005177) |e|*Ang

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

Kinetic:       -192.868367
Potential:      +22.415142
External:        +0.000000
XC:             +59.323603
Entropy (-ST):   -2.251009
Local:           -2.981309
--------------------------
Free energy:   -116.361940
Extrapolated:  -115.236435

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52461    1.45637
  0   299     -0.47244    1.22784
  0   300     -0.45348    1.13622
  0   301     -0.43349    1.03711

  1   298     -0.43687    1.05401
  1   299     -0.41460    0.94273
  1   300     -0.40062    0.87349
  1   301     -0.38294    0.78766


Fermi level: -0.42606

No gap

Forces in eV/Ang:
  0 Pd    0.03755    0.01603    0.02185
  1 Pd   -0.07266   -0.02723   -0.00215
  2 Pd    0.06301   -0.05840    0.06218
  3 Pd   -0.05497    0.06608    0.05607
  4 Pd    0.01242    0.00434   -0.00780
  5 Au    0.01074   -0.02137   -0.08056
  6 Pd    0.01766   -0.01724    0.01757
  7 Pd   -0.01006   -0.06173    0.03948
  8 Pd   -0.01158    0.04433   -0.04729
  9 Pd   -0.00954    0.00018   -0.04845
 10 Pd    0.04048    0.01339   -0.00468
 11 Pd   -0.04053    0.04451   -0.02747
 12 Pd   -0.08939    0.03908   -0.06102
 13 Pd    0.07650   -0.09404    0.00937
 14 Pd    0.04014    0.00222    0.09352
 15 Pd   -0.03344    0.02307    0.07941
 16 Pd    0.00965    0.02115    0.07051
 17 Pd   -0.00655    0.06117    0.09113
 18 Pd   -0.01108   -0.04377   -0.04980
 19 Au   -0.01621    0.00295    0.15738
 20 Pd   -0.02708   -0.07335   -0.03759
 21 Pd    0.03533   -0.00924   -0.02956
 22 Au   -0.02563    0.17325   -0.01764
 23 Pd    0.06689   -0.06144   -0.00881
 24 Pd   -0.02299    0.04211    0.04369
 25 Pd   -0.00199   -0.00617    0.00077
 26 Pd   -0.03054   -0.01900   -0.04882
 27 Pd    0.00835   -0.07607    0.08817
 28 Pd    0.01268    0.02269   -0.04836
 29 Pd    0.01376   -0.00663    0.00011
 30 Au    0.00018    0.02922   -0.12770
 31 Au    0.01524    0.00420   -0.12142
 32 Pd    0.10917   -0.10569   -0.08145
 33 Au   -0.15696    0.05222   -0.16063
 34 Pd   -0.00136   -0.08621   -0.11225
 35 Pd    0.03401    0.02009   -0.01764
 36 Au   -0.00682    0.02864    0.23783
 37 Pd    0.00885    0.06899    0.04979
 38 Pd    0.00899   -0.02291   -0.05261
 39 Au    0.01701    0.00667    0.09706

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000363    0.008984   10.024096    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.965018    1.995778   10.000957    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.996702    1.985899   11.992874    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.974757   -0.018240   11.991696    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972818   -0.016791   14.005519    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976308    2.003855   14.023448    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978241    2.003223   16.037020    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.978783    0.015056   16.025091    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986030    0.020794   18.002749    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993887    2.006482   17.994050    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.016247    4.003655   10.006987    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.981707    6.028942   10.015699    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.010345    6.033974   12.006036    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.969111    4.026371   11.998076    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990749    4.028523   14.035259    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977076    6.017151   14.003538    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990635    6.018857   16.000503    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979311    3.995631   16.032343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986474    3.990324   18.001842    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.973171    6.016152   18.090491    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.988541   -0.013909   10.003869    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.006797    1.983479    9.987490    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.994469    1.979436   11.991453    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.003312   -0.000069   12.010917    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.012411   -0.012028   14.014354    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.994885    1.991574   14.045526    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.009327    2.003189   16.035515    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.997270    0.026659   16.017656    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.001250    0.032851   18.016530    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983388    2.004783   17.995977    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.964591    4.020071    9.913034    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.997068    6.050108    9.933076    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.978195    6.036768   12.013578    ( 0.0000,  0.0000,  0.0000)
  33 Au     1.010771    4.009623   12.016984    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.000952    4.019615   14.017803    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.999669    6.031494   14.010438    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.997380    6.019647   16.011432    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.997237    3.983187   16.016693    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000183    3.977848   18.015294    ( 0.0000,  0.0000,  0.0000)
  39 Au     1.003961    6.017485   18.081842    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 10:13:53  -115.663493  -2.66
iter:   2 10:14:40  -118.499483  -2.47  -2.40
iter:   3 10:15:29  -115.538093  -2.79  -2.00
iter:   4 10:16:17  -115.274977  -3.60  -2.53
iter:   5 10:17:03  -115.272992c -4.19  -3.15
iter:   6 10:17:47  -115.266521c -4.71  -3.09
iter:   7 10:18:35  -115.264701c -4.98  -3.39
iter:   8 10:19:21  -115.264033c -5.15  -3.48
iter:   9 10:20:09  -115.263834c -5.58  -3.62
iter:  10 10:20:57  -115.264363c -5.98  -3.71
iter:  11 10:21:44  -115.263888c -5.80  -3.70
iter:  12 10:22:31  -115.263740c -6.38  -3.98
iter:  13 10:23:20  -115.263715c -6.64  -4.09c
iter:  14 10:24:06  -115.263484c -6.39  -4.09c
iter:  15 10:24:54  -115.263476c -6.63  -4.43c
iter:  16 10:25:42  -115.263443c -7.22  -4.58c
iter:  17 10:26:30  -115.263500c -7.45c -4.40c

Converged after 17 iterations.

Dipole moment: (-2.699333, -2.008789, -0.005814) |e|*Ang

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

Kinetic:       -195.174471
Potential:      +24.331428
External:        +0.000000
XC:             +59.639357
Entropy (-ST):   -2.249487
Local:           -2.935071
--------------------------
Free energy:   -116.388244
Extrapolated:  -115.263500

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52687    1.45817
  0   299     -0.47404    1.22680
  0   300     -0.45502    1.13492
  0   301     -0.43312    1.02621

  1   298     -0.43728    1.04697
  1   299     -0.41519    0.93667
  1   300     -0.40286    0.87556
  1   301     -0.38116    0.77057


Fermi level: -0.42788

No gap

Forces in eV/Ang:
  0 Pd    0.02007    0.01123   -0.02075
  1 Pd   -0.02381   -0.02008   -0.01532
  2 Pd   -0.04624    0.04978    0.05144
  3 Pd    0.05522   -0.00527    0.04229
  4 Pd    0.00503    0.00818    0.03716
  5 Au    0.00464   -0.00708    0.02895
  6 Pd    0.01617   -0.01650   -0.04389
  7 Pd   -0.00160   -0.04191    0.01385
  8 Pd   -0.00111    0.02473   -0.00346
  9 Pd   -0.00010   -0.00630   -0.01730
 10 Pd    0.02438    0.00655    0.02183
 11 Pd   -0.02953    0.02684    0.00414
 12 Pd   -0.03193   -0.05418   -0.02414
 13 Pd    0.01170    0.00999   -0.01046
 14 Pd   -0.02379   -0.00346   -0.01665
 15 Pd    0.03756   -0.00037    0.02578
 16 Pd   -0.00016    0.01945    0.08130
 17 Pd    0.03274    0.04323    0.01991
 18 Pd   -0.01262   -0.02185   -0.00728
 19 Au   -0.02097    0.00697    0.12125
 20 Pd   -0.02638   -0.01543    0.02637
 21 Pd    0.01989   -0.01593    0.00876
 22 Au    0.03336    0.01173   -0.07830
 23 Pd   -0.04139    0.01250   -0.02249
 24 Pd   -0.00562   -0.01402    0.00154
 25 Pd    0.01081    0.01682   -0.02827
 26 Pd   -0.01714    0.00220   -0.05982
 27 Pd   -0.00305   -0.05806    0.03016
 28 Pd    0.00358    0.02757   -0.00541
 29 Pd   -0.00036   -0.00029    0.00989
 30 Au   -0.02101    0.01002   -0.10224
 31 Au    0.02358    0.00155   -0.09705
 32 Pd    0.02208   -0.02299   -0.04037
 33 Au    0.00050    0.00456   -0.08911
 34 Pd    0.00488    0.03005    0.02959
 35 Pd   -0.02939   -0.02416    0.02655
 36 Au    0.00430   -0.02205    0.07326
 37 Pd   -0.02737    0.06154    0.00408
 38 Pd    0.01160   -0.02502   -0.02329
 39 Au    0.02125   -0.00171    0.07692

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005847    0.012031   10.024151    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.956096    1.990943    9.998775    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993545    1.988803   12.001725    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.978634   -0.017754   11.998889    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972734   -0.016891   14.009996    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.975929    2.001808   14.025218    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.980426    1.999960   16.033317    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.976851    0.007788   16.029482    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985195    0.027970   17.998616    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993488    2.005684   17.987155    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.023832    4.004529   10.010486    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.974771    6.035721   10.016472    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003929    6.029461   12.000075    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.971904    4.025132   11.996356    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989296    4.029642   14.038958    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979560    6.018146   14.009929    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991230    6.022729   16.013663    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982444    4.003045   16.040407    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.984066    3.983599   17.996982    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.967747    6.017249   18.120272    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.982742   -0.020402   10.006349    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.013184    1.978938    9.986404    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.997715    1.986208   11.978395    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.002044   -0.000906   12.007823    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.011783   -0.013266   14.016723    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.997377    1.992505   14.044527    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.006480    2.002502   16.026609    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.998440    0.017491   16.025786    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.002480    0.040548   18.013260    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983974    2.004404   17.995165    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.958651    4.023521    9.885638    ( 0.0000,  0.0000,  0.0000)
  31 Au     1.002290    6.053410    9.908406    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.984158    6.030782   12.005098    ( 0.0000,  0.0000,  0.0000)
  33 Au     1.006595    4.012375   11.998525    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.001746    4.020972   14.017836    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.998396    6.030222   14.013417    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.997552    6.018018   16.031486    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.994975    3.992459   16.019412    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.002302    3.970485   18.009201    ( 0.0000,  0.0000,  0.0000)
  39 Au     1.009520    6.017624   18.102033    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 10:27:40  -115.813224  -2.64
iter:   2 10:28:29  -121.337155  -2.22  -2.33
iter:   3 10:29:14  -115.613029  -2.65  -1.87
iter:   4 10:30:03  -115.306587  -3.37  -2.51
iter:   5 10:30:52  -115.288960  -4.07  -3.02
iter:   6 10:31:40  -115.286894c -4.60  -3.20
iter:   7 10:32:28  -115.284089c -5.18  -3.34
iter:   8 10:33:16  -115.283107c -5.03  -3.47
iter:   9 10:34:04  -115.282724c -5.57  -3.62
iter:  10 10:34:53  -115.283158c -5.71  -3.76
iter:  11 10:35:42  -115.282760c -5.89  -3.83
iter:  12 10:36:30  -115.282690c -6.35  -3.88
iter:  13 10:37:18  -115.282704c -6.43  -4.08c
iter:  14 10:38:06  -115.282600c -6.80  -4.22c
iter:  15 10:38:53  -115.282558c -6.63  -4.23c
iter:  16 10:39:41  -115.282522c -6.96  -4.43c
iter:  17 10:40:30  -115.282507c -7.23  -4.54c
iter:  18 10:41:19  -115.282479c -7.65c -4.71c

Converged after 18 iterations.

Dipole moment: (-2.587382, -1.692539, -0.005637) |e|*Ang

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

Kinetic:       -197.462098
Potential:      +26.196649
External:        +0.000000
XC:             +60.045280
Entropy (-ST):   -2.245833
Local:           -2.939392
--------------------------
Free energy:   -116.405395
Extrapolated:  -115.282479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.53179    1.46201
  0   299     -0.47794    1.22659
  0   300     -0.45956    1.13780
  0   301     -0.43631    1.02244

  1   298     -0.43980    1.03989
  1   299     -0.41798    0.93090
  1   300     -0.40702    0.87664
  1   301     -0.38062    0.74943


Fermi level: -0.43182

No gap

Forces in eV/Ang:
  0 Pd   -0.00210    0.00130   -0.00586
  1 Pd    0.01107   -0.00418   -0.00440
  2 Pd   -0.02484    0.03052    0.01863
  3 Pd    0.02711   -0.01754    0.03171
  4 Pd   -0.00908   -0.03160    0.00594
  5 Au    0.03211    0.02706    0.01467
  6 Pd   -0.01563    0.02021   -0.04371
  7 Pd    0.02504   -0.03137    0.00610
  8 Pd    0.00638    0.00893    0.04590
  9 Pd    0.00558   -0.00384    0.00215
 10 Pd    0.00562   -0.00535   -0.01439
 11 Pd   -0.00449    0.00437    0.00401
 12 Pd   -0.00064   -0.00991    0.03069
 13 Pd    0.02079    0.02277    0.00202
 14 Pd   -0.01995    0.02185   -0.02901
 15 Pd    0.02372   -0.02056   -0.01334
 16 Pd    0.00715   -0.01761    0.03971
 17 Pd    0.00159    0.02384   -0.02376
 18 Pd   -0.00436   -0.00735    0.01569
 19 Au   -0.00422    0.00383    0.06256
 20 Pd   -0.00710    0.00031    0.00800
 21 Pd    0.01077   -0.00806   -0.01688
 22 Au    0.00461   -0.00937   -0.01977
 23 Pd   -0.03390   -0.01082   -0.01503
 24 Pd    0.01829   -0.02652   -0.01494
 25 Pd   -0.02540    0.01810   -0.01948
 26 Pd    0.02325   -0.00216   -0.03597
 27 Pd   -0.02554   -0.00676   -0.02085
 28 Pd   -0.00576    0.01093    0.02484
 29 Pd   -0.00785    0.00763   -0.01175
 30 Au   -0.02380    0.00589   -0.05643
 31 Au    0.01083    0.00321   -0.05648
 32 Pd    0.00109   -0.00814   -0.01688
 33 Au    0.00278    0.01194   -0.01459
 34 Pd    0.00929    0.03614    0.02127
 35 Pd   -0.02713   -0.02353    0.00514
 36 Au   -0.00701    0.00295    0.00338
 37 Pd   -0.00375    0.00433   -0.00863
 38 Pd    0.00772   -0.01472    0.02632
 39 Au    0.00481   -0.00491    0.05759

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.008545    0.013844   10.024550    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.952298    1.987843    9.997408    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990657    1.992241   12.008442    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981976   -0.019129   12.006847    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971203   -0.022023   14.011936    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.980342    2.004622   14.026349    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978923    2.001454   16.026689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979283   -0.000244   16.033005    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985532    0.033267   18.002423    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993966    2.004896   17.983288    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.028886    4.004122   10.009534    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.970566    6.039975   10.017102    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000273    6.028053   12.001287    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.977034    4.026278   11.996128    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986931    4.033829   14.038828    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.982558    6.015989   14.011689    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992791    6.021918   16.024984    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983078    4.009981   16.042124    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.982334    3.978700   17.995971    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.964403    6.018232   18.144878    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.978879   -0.024619   10.007509    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.018382    1.975428    9.982446    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.998654    1.990437   11.970493    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.998855   -0.004298   12.004557    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.014140   -0.016927   14.016421    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.994688    1.994930   14.042359    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.008599    2.001429   16.017817    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.995640    0.012519   16.027448    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.002385    0.046132   18.014584    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983346    2.005238   17.992394    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.952215    4.026475    9.862883    ( 0.0000,  0.0000,  0.0000)
  31 Au     1.006346    6.056034    9.887252    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.988264    6.025691   11.998152    ( 0.0000,  0.0000,  0.0000)
  33 Au     1.002662    4.016268   11.986933    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.003401    4.024919   14.018455    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.995295    6.027262   14.014670    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.996343    6.018749   16.044009    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.994355    3.996895   16.020219    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.004372    3.964430   18.009717    ( 0.0000,  0.0000,  0.0000)
  39 Au     1.013034    6.017134   18.121139    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 10:42:29  -115.420733  -2.92
iter:   2 10:43:17  -117.023450  -2.86  -2.64
iter:   3 10:44:02  -115.352479  -3.19  -2.10
iter:   4 10:44:49  -115.295705  -4.09  -2.87
iter:   5 10:45:36  -115.294063c -4.74  -3.33
iter:   6 10:46:24  -115.291975c -4.95  -3.38
iter:   7 10:47:11  -115.291552c -5.23  -3.59
iter:   8 10:47:58  -115.291280c -5.76  -3.68
iter:   9 10:48:45  -115.291314c -5.71  -3.80
iter:  10 10:49:33  -115.292507c -5.96  -3.91
iter:  11 10:50:20  -115.291250c -6.15  -3.68
iter:  12 10:51:08  -115.291178c -6.64  -4.21c
iter:  13 10:51:55  -115.291089c -6.59  -4.34c
iter:  14 10:52:42  -115.291060c -6.95  -4.59c
iter:  15 10:53:28  -115.291056c -7.45c -4.69c

Converged after 15 iterations.

Dipole moment: (-2.610705, -0.845462, -0.006310) |e|*Ang

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

Kinetic:       -200.133189
Potential:      +28.425403
External:        +0.000000
XC:             +60.487404
Entropy (-ST):   -2.241832
Local:           -2.949759
--------------------------
Free energy:   -116.411972
Extrapolated:  -115.291056

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.53504    1.46116
  0   299     -0.48152    1.22716
  0   300     -0.46360    1.14066
  0   301     -0.43975    1.02232

  1   298     -0.44327    1.03992
  1   299     -0.42082    0.92783
  1   300     -0.41036    0.87601
  1   301     -0.38131    0.73651


Fermi level: -0.43528

No gap

Forces in eV/Ang:
  0 Pd   -0.00428   -0.00493    0.01219
  1 Pd    0.02055   -0.00045    0.00832
  2 Pd   -0.00759    0.01111    0.00491
  3 Pd    0.00448   -0.00650    0.01281
  4 Pd   -0.00280   -0.00981    0.00756
  5 Au    0.00608    0.00685    0.01456
  6 Pd   -0.00230   -0.00274   -0.03069
  7 Pd    0.00113    0.00819   -0.00800
  8 Pd   -0.00093    0.00766    0.03193
  9 Pd    0.00559    0.00486   -0.00641
 10 Pd   -0.00372   -0.00310   -0.01139
 11 Pd   -0.00218   -0.00207    0.00484
 12 Pd    0.00757   -0.00194    0.01537
 13 Pd    0.00284    0.01972   -0.00830
 14 Pd   -0.01183    0.01324   -0.03426
 15 Pd    0.01478   -0.01469   -0.01599
 16 Pd   -0.00477   -0.00749    0.01729
 17 Pd    0.00070    0.00014   -0.01121
 18 Pd    0.00528   -0.00381    0.02819
 19 Au    0.00916   -0.00727    0.01019
 20 Pd    0.00066    0.01083   -0.00146
 21 Pd   -0.00249    0.00234   -0.01175
 22 Au    0.00580   -0.01608   -0.00426
 23 Pd   -0.01697   -0.00511   -0.01196
 24 Pd    0.00953   -0.02148   -0.02566
 25 Pd   -0.01763    0.00739   -0.02817
 26 Pd    0.01109    0.00495    0.00109
 27 Pd    0.00252    0.00138   -0.01491
 28 Pd   -0.00076    0.00193    0.03886
 29 Pd   -0.00452    0.00146   -0.01068
 30 Au   -0.01063   -0.00262   -0.00878
 31 Au    0.00651   -0.00367   -0.01023
 32 Pd   -0.00844    0.00390   -0.01592
 33 Au    0.00938    0.00199   -0.00500
 34 Pd    0.01191    0.03136    0.01675
 35 Pd   -0.01416   -0.01393    0.00983
 36 Au    0.00325   -0.00705   -0.00634
 37 Pd   -0.00458    0.00272   -0.00213
 38 Pd   -0.00212   -0.00242    0.03298
 39 Au   -0.00955    0.00013    0.01483

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.219    15.219   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     71.980    71.980   1.3% ||
Hamiltonian:                                10.934     0.058   0.0% |
 Atomic:                                     1.580     0.861   0.0% |
  XC Correction:                             0.719     0.719   0.0% |
 Calculate atomic Hamiltonians:              6.283     6.283   0.1% |
 Communicate:                                0.004     0.004   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.043     0.043   0.0% |
 XC 3D grid:                                 2.964     2.964   0.1% |
LCAO initialization:                        88.475     0.397   0.0% |
 LCAO eigensolver:                           6.342     0.002   0.0% |
  Calculate projections:                     0.041     0.041   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.360     0.360   0.0% |
  Potential matrix:                          5.859     5.859   0.1% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                              80.248    80.248   1.5% ||
 Set positions (LCAO WFS):                   1.488     0.300   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.859     0.859   0.0% |
  ST tci:                                    0.252     0.252   0.0% |
  mktci:                                     0.074     0.074   0.0% |
PWDescriptor:                                0.616     0.616   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                5290.589   383.397   7.0% |--|
 Davidson:                                4238.744   819.581  14.9% |-----|
  Apply H:                                 414.209   404.051   7.3% |--|
   HMM T:                                   10.157    10.157   0.2% |
  Subspace diag:                           740.627     0.034   0.0% |
   calc_h_matrix:                          550.135   115.929   2.1% ||
    Apply H:                               434.206   423.182   7.7% |--|
     HMM T:                                 11.024    11.024   0.2% |
   diagonalize:                             15.366    15.366   0.3% |
   rotate_psi:                             175.092   175.092   3.2% ||
  calc. matrices:                         1551.981   697.767  12.7% |----|
   Apply H:                                854.214   833.389  15.1% |-----|
    HMM T:                                  20.825    20.825   0.4% |
  diagonalize:                             395.335   395.335   7.2% |--|
  rotate_psi:                              317.012   317.012   5.8% |-|
 Density:                                  421.894     0.007   0.0% |
  Atomic density matrices:                   1.356     1.356   0.0% |
  Mix:                                     162.914   162.914   3.0% ||
  Multipole moments:                         0.090     0.090   0.0% |
  Pseudo density:                          257.527   257.520   4.7% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              230.405     1.320   0.0% |
  Atomic:                                   38.418    22.893   0.4% |
   XC Correction:                           15.526    15.526   0.3% |
  Calculate atomic Hamiltonians:           127.874   127.874   2.3% ||
  Communicate:                               0.376     0.376   0.0% |
  Poisson:                                   0.937     0.937   0.0% |
  XC 3D grid:                               61.481    61.481   1.1% |
 Orthonormalize:                            16.149     0.003   0.0% |
  calc_s_matrix:                             2.589     2.589   0.0% |
  inverse-cholesky:                          0.227     0.227   0.0% |
  projections:                               9.013     9.013   0.2% |
  rotate_psi_s:                              4.317     4.317   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      29.041    29.041   0.5% |
-------------------------------------------------------------------
Total:                                              5506.888 100.0%

Memory usage: 1008.18 MiB
Date: Mon Mar 27 10:53:43 2023
