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

User:   lacmarco@node040.cluster
Date:   Mon Mar 27 10:02:45 2023
Arch:   x86_64
Pid:    93436
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: -9041063.528220

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.48 MiB
  Calculator: 504.68 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: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 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: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Au     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 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     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 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Au     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 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 10:04:27  -152.938730
iter:   2 10:05:05  -142.255548  -1.26  -1.20
iter:   3 10:05:41  -135.393124  -1.57  -1.27
iter:   4 10:06:18  -123.218953  -0.72  -1.32
iter:   5 10:06:54  -141.834201  -1.34  -1.66
iter:   6 10:07:31  -120.597060  -1.75  -1.50
iter:   7 10:08:08  -119.709042  -2.07  -1.87
iter:   8 10:08:45  -118.876072  -2.56  -1.91
iter:   9 10:09:22  -118.173541  -2.42  -2.01
iter:  10 10:09:59  -118.016978  -2.91  -2.13
iter:  11 10:10:35  -117.920315c -2.67  -2.21
iter:  12 10:11:11  -117.737355c -3.13  -2.27
iter:  13 10:11:48  -117.705157c -3.56  -2.43
iter:  14 10:12:25  -117.674774c -3.35  -2.56
iter:  15 10:13:01  -117.669141c -3.72  -2.81
iter:  16 10:13:37  -117.646436c -4.39  -2.85
iter:  17 10:14:12  -117.650316c -4.72  -3.15
iter:  18 10:14:49  -117.644621c -4.76  -3.09
iter:  19 10:15:24  -117.645004c -4.99  -3.29
iter:  20 10:16:00  -117.644797c -5.29  -3.37
iter:  21 10:16:36  -117.644945c -5.40  -3.54
iter:  22 10:17:12  -117.644339c -5.84  -3.58
iter:  23 10:17:47  -117.643883c -5.96  -3.71
iter:  24 10:18:23  -117.643699c -6.12  -3.88
iter:  25 10:18:58  -117.643684c -6.67  -4.01c
iter:  26 10:19:34  -117.643647c -6.70  -4.06c
iter:  27 10:20:10  -117.643685c -6.85  -4.14c
iter:  28 10:20:45  -117.643779c -6.78  -4.23c
iter:  29 10:21:20  -117.643782c -7.14  -4.27c
iter:  30 10:21:56  -117.643777c -7.64c -4.27c

Converged after 30 iterations.

Dipole moment: (-4.677186, -0.049085, 0.054640) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -193.207226
Potential:      +21.923572
External:        +0.000000
XC:             +57.575562
Entropy (-ST):   -2.221589
Local:           -2.824891
--------------------------
Free energy:   -118.754572
Extrapolated:  -117.643777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32587    1.36182
  0   304     -0.32145    1.34246
  0   305     -0.30306    1.25889
  0   306     -0.27597    1.12874

  1   303     -0.28051    1.15100
  1   304     -0.26903    1.09450
  1   305     -0.24798    0.98951
  1   306     -0.23168    0.90830


Fermi level: -0.25008

No gap

Forces in eV/Ang:
  0 Pd    0.09136    0.07671   -0.07413
  1 Pd    0.00401    0.11336    0.08944
  2 Pd   -0.11339    0.24319   -0.19320
  3 Au   -0.00544   -0.15945   -0.29968
  4 Pd   -0.00736   -0.00518    0.27436
  5 Au    0.00981    0.18296    0.12184
  6 Pd   -0.28377   -0.04008    0.01549
  7 Pd   -0.15121   -0.22912    0.09372
  8 Pd   -0.12296   -0.11135   -0.23482
  9 Au   -0.27994   -0.34829    0.45405
 10 Pd    0.09327   -0.08974    0.19395
 11 Pd    0.00732   -0.10035    0.08524
 12 Pd    0.28261   -0.23653   -0.08151
 13 Pd   -0.01000    0.10691   -0.23537
 14 Pd   -0.01486    0.00448    0.00645
 15 Pd    0.01079   -0.11090    0.12671
 16 Pd    0.09755    0.03799    0.14093
 17 Pd   -0.16747    0.26762   -0.21629
 18 Pd   -0.23505    0.10990   -0.03139
 19 Pd   -0.19533    0.13803    0.04273
 20 Au   -0.12342    0.12834   -0.36034
 21 Pd   -0.09014    0.07767   -0.07588
 22 Pd   -0.00646    0.11268    0.07935
 23 Pd    0.11810    0.24030   -0.19343
 24 Au    0.00580    0.37610   -0.12523
 25 Pd   -0.00284   -0.00390    0.23816
 26 Pd    0.00243    0.12362    0.09742
 27 Pd    0.28320   -0.01637   -0.24410
 28 Pd    0.15587    0.12613    0.10428
 29 Au    0.16069   -0.13532    0.29157
 30 Pd    0.18615   -0.03973   -0.15741
 31 Pd   -0.08831   -0.09015    0.19504
 32 Au   -0.00491   -0.17545   -0.50447
 33 Pd   -0.28722   -0.23438   -0.07446
 34 Pd    0.00628   -0.26725   -0.06510
 35 Pd   -0.01982    0.00145   -0.04594
 36 Au   -0.00013   -0.16452    0.17853
 37 Pd   -0.08821    0.01043   -0.12792
 38 Pd    0.13317   -0.11588    0.17144
 39 Au    0.47232    0.16001    0.41500
 40 Pd    0.18973    0.03458   -0.14882

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.997345    0.007671    9.992587    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994058    2.016783   10.008944    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976870    2.029766   11.986127    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993113   -0.015945   11.975479    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987473   -0.000518   14.038331    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994637    2.023743   14.023079    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.959833    2.001439   16.017892    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.978535   -0.022912   16.025714    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.975913   -0.011135   17.998308    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.965663    1.970618   18.067195    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.997536    4.001921   10.019395    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994388    6.006308   10.008524    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.016470    5.992690   11.997296    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992656    4.021585   11.981910    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986724    4.011343   14.011540    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994735    6.005252   14.023566    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997964    6.020141   16.030435    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.976909    4.037656   15.994714    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.964704    4.021885   18.018651    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.974124    6.030146   18.026062    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.981315    4.023729   19.991203    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.990090    0.007767    9.992412    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982115    2.016715   10.007935    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.010914    2.029477   11.986104    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.983342    0.037610   11.992924    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998820   -0.000390   14.034711    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983005    2.017810   14.020637    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.027424    2.003811   15.991932    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.998348    0.012613   16.026770    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.015173   -0.013532   18.050946    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.001377    2.001474   18.006048    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.990273    4.001880   10.019504    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982270    5.998797    9.949553    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.970382    5.992904   11.998001    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983390    3.984169   11.998938    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997122    4.011040   14.006301    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982749    5.999890   14.028748    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.990282    6.017386   16.003551    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.996079    3.999307   16.033487    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.046336    4.026896   18.063290    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.001735    6.019800   18.006907    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:22:50  -120.411811  -1.58
iter:   2 10:23:26  -118.814168  -2.13  -2.01
iter:   3 10:24:01  -119.422825  -2.58  -2.20
iter:   4 10:24:36  -118.921018  -2.75  -2.06
iter:   5 10:25:11  -117.926340  -3.13  -2.15
iter:   6 10:25:46  -117.861681  -3.53  -2.66
iter:   7 10:26:22  -117.841590c -3.59  -2.77
iter:   8 10:26:57  -117.834005c -3.93  -2.91
iter:   9 10:27:32  -117.832287c -4.71  -3.08
iter:  10 10:28:08  -117.829259c -4.60  -3.12
iter:  11 10:28:43  -117.832635c -4.86  -3.23
iter:  12 10:29:19  -117.830089c -4.95  -3.22
iter:  13 10:29:55  -117.829480c -5.38  -3.38
iter:  14 10:30:30  -117.828917c -5.37  -3.56
iter:  15 10:31:06  -117.828402c -5.45  -3.68
iter:  16 10:31:41  -117.828129c -5.66  -3.78
iter:  17 10:32:17  -117.828183c -6.03  -3.84
iter:  18 10:32:52  -117.827941c -6.34  -3.81
iter:  19 10:33:28  -117.827829c -6.74  -3.94
iter:  20 10:34:04  -117.827815c -6.65  -4.05c
iter:  21 10:34:40  -117.827859c -6.54  -4.11c
iter:  22 10:35:16  -117.827898c -6.95  -4.21c
iter:  23 10:35:51  -117.827958c -6.93  -4.27c
iter:  24 10:36:27  -117.827926c -7.16  -4.24c
iter:  25 10:37:04  -117.827908c -7.35  -4.32c
iter:  26 10:37:39  -117.827884c -7.31  -4.45c
iter:  27 10:38:15  -117.827851c -7.27  -4.50c
iter:  28 10:38:50  -117.827851c -7.79c -4.63c

Converged after 28 iterations.

Dipole moment: (-3.456982, -0.105875, 0.052507) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -198.267654
Potential:      +26.221608
External:        +0.000000
XC:             +58.197048
Entropy (-ST):   -2.227715
Local:           -2.864996
--------------------------
Free energy:   -118.941708
Extrapolated:  -117.827851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.33244    1.36585
  0   304     -0.32313    1.32486
  0   305     -0.30451    1.23928
  0   306     -0.27708    1.10642

  1   303     -0.28706    1.15549
  1   304     -0.27515    1.09689
  1   305     -0.24396    0.94132
  1   306     -0.23571    0.90030


Fermi level: -0.25571

No gap

Forces in eV/Ang:
  0 Pd   -0.01027    0.00666   -0.06074
  1 Pd    0.00196    0.05670    0.00538
  2 Pd    0.09992    0.01118    0.05422
  3 Au   -0.00808    0.11660    0.12382
  4 Pd    0.02120   -0.00453   -0.06411
  5 Au   -0.03041   -0.06234   -0.06745
  6 Pd    0.06665    0.04466    0.02211
  7 Pd    0.04447    0.04686    0.10176
  8 Pd   -0.10424   -0.08056   -0.03431
  9 Au   -0.02993   -0.10367    0.06740
 10 Pd    0.02823   -0.02624   -0.00281
 11 Pd    0.00362   -0.08188   -0.11799
 12 Pd   -0.13076    0.00587   -0.00322
 13 Pd   -0.01205   -0.06052    0.01758
 14 Pd   -0.03157    0.00397   -0.01775
 15 Pd   -0.02141    0.02984   -0.03667
 16 Pd   -0.02014   -0.03551   -0.00600
 17 Pd    0.03087   -0.05101    0.21448
 18 Pd   -0.08509    0.02376   -0.00680
 19 Pd   -0.04223    0.05335    0.03951
 20 Au   -0.09812    0.11054   -0.24378
 21 Pd    0.01116    0.00728   -0.05635
 22 Pd   -0.00227    0.08486   -0.11577
 23 Pd   -0.09568    0.00829    0.04750
 24 Au    0.00654   -0.19059    0.00242
 25 Pd   -0.01844   -0.00330   -0.04885
 26 Pd    0.02451    0.04399   -0.01926
 27 Pd   -0.06981    0.04368    0.15729
 28 Pd   -0.03384   -0.03843    0.00460
 29 Au    0.07339   -0.03938    0.11140
 30 Pd    0.07566   -0.05495    0.01995
 31 Pd   -0.02610   -0.02646    0.00264
 32 Au   -0.00271   -0.03569   -0.13826
 33 Pd    0.12973    0.00687   -0.00574
 34 Pd    0.00583    0.09877   -0.00970
 35 Pd    0.01491    0.00644   -0.02429
 36 Au    0.02565    0.02716   -0.12243
 37 Pd   -0.00797   -0.03360    0.08145
 38 Pd    0.01092    0.02631    0.05608
 39 Au    0.09916   -0.00032    0.14391
 40 Pd    0.11495    0.06338   -0.07512

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.997751    0.009555    9.985281    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994319    2.024300   10.010901    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.985172    2.034736   11.988552    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.992211   -0.006685   11.983252    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989498   -0.001057   14.036189    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.991720    2.020336   14.018191    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.962083    2.005317   16.020370    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980639   -0.021797   16.037472    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.963442   -0.021031   17.991133    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.958218    1.954646   18.081173    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001861    3.997854   10.022174    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994869    5.996452    9.997953    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.007726    5.989547   11.995683    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991281    4.017161   11.979968    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.983300    4.011815   14.009850    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992743    6.006515   14.021864    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997471    6.017155   16.032055    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977382    4.036731   16.012962    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.952397    4.026020   18.017468    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.966773    6.037714   18.030728    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.969455    4.036921   19.960889    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.989793    0.009729    9.985522    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.981784    2.027067    9.997494    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.003115    2.034110   11.987848    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.984093    0.024298   11.991191    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996913   -0.000784   14.033538    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.985519    2.024206   14.020230    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.024845    2.007965   16.003965    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.997392    0.010723   16.028881    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.025123   -0.019647   18.066803    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.011959    1.995296   18.005577    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986242    3.997784   10.022851    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.981919    5.992421    9.927621    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.978950    5.989897   11.996245    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984078    3.989925   11.996930    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998316    4.011713   14.003122    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.985338    6.000035   14.019201    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988084    6.014157   16.009757    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.999285    4.000134   16.041859    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.063812    4.029391   18.084380    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.016342    6.026748   17.996969    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:39:44  -118.902307  -2.46
iter:   2 10:40:19  -129.252042  -1.93  -2.20
iter:   3 10:40:54  -118.591521  -2.36  -1.72
iter:   4 10:41:30  -117.921426  -3.02  -2.35
iter:   5 10:42:06  -117.886886  -3.71  -2.86
iter:   6 10:42:41  -117.881126c -4.53  -2.99
iter:   7 10:43:15  -117.873025c -4.78  -3.11
iter:   8 10:43:52  -117.871075c -4.60  -3.31
iter:   9 10:44:28  -117.870636c -5.19  -3.49
iter:  10 10:45:03  -117.870249c -5.70  -3.58
iter:  11 10:45:38  -117.870314c -5.68  -3.71
iter:  12 10:46:14  -117.870188c -6.01  -3.84
iter:  13 10:46:50  -117.870026c -6.26  -3.98
iter:  14 10:47:25  -117.869880c -6.31  -4.14c
iter:  15 10:48:00  -117.870004c -6.64  -4.34c
iter:  16 10:48:37  -117.869826c -6.80  -4.02c
iter:  17 10:49:12  -117.869839c -7.08  -4.44c
iter:  18 10:49:48  -117.869857c -7.43c -4.50c

Converged after 18 iterations.

Dipole moment: (-2.907779, 0.692530, 0.048881) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -199.860755
Potential:      +27.452435
External:        +0.000000
XC:             +58.495119
Entropy (-ST):   -2.224361
Local:           -2.844476
--------------------------
Free energy:   -118.982038
Extrapolated:  -117.869857

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.33360    1.35837
  0   304     -0.32565    1.32324
  0   305     -0.30717    1.23821
  0   306     -0.28050    1.10907

  1   303     -0.28939    1.15277
  1   304     -0.27618    1.08769
  1   305     -0.24559    0.93506
  1   306     -0.23900    0.90232


Fermi level: -0.25860

No gap

Forces in eV/Ang:
  0 Pd   -0.00059    0.00278   -0.00382
  1 Pd    0.00019    0.00380   -0.02213
  2 Pd   -0.03411   -0.04640    0.01121
  3 Au    0.00024   -0.04097   -0.02394
  4 Pd   -0.00428    0.00066   -0.01106
  5 Au    0.00792    0.01196    0.07137
  6 Pd    0.07342    0.01174   -0.00571
  7 Pd    0.04873    0.03968    0.03532
  8 Pd   -0.04665   -0.03364    0.01398
  9 Au   -0.00761   -0.06650    0.03769
 10 Pd    0.00517   -0.00562   -0.02655
 11 Pd    0.00177   -0.00757   -0.02086
 12 Pd   -0.02216    0.03765   -0.05874
 13 Pd   -0.00384    0.03102    0.05203
 14 Pd    0.02320    0.00855    0.02438
 15 Pd   -0.00657   -0.00349   -0.00846
 16 Pd    0.01398   -0.02011   -0.08865
 17 Pd    0.04799   -0.06484    0.13097
 18 Pd   -0.04893   -0.00764    0.00411
 19 Pd   -0.00559    0.07031   -0.00005
 20 Au   -0.08651    0.07826   -0.11335
 21 Pd    0.00077    0.00249    0.00228
 22 Pd    0.00038    0.02259   -0.01944
 23 Pd    0.03084   -0.04845    0.02573
 24 Au    0.00100   -0.01639   -0.07066
 25 Pd    0.01041    0.00938    0.00007
 26 Pd   -0.00980   -0.01676   -0.01955
 27 Pd   -0.06155    0.02215    0.11298
 28 Pd   -0.06061   -0.00613   -0.08181
 29 Au    0.04675   -0.02029    0.07553
 30 Pd    0.03462   -0.04284    0.04177
 31 Pd   -0.00546   -0.00550   -0.01969
 32 Au   -0.00082   -0.02044   -0.09101
 33 Pd    0.02318    0.03977   -0.04706
 34 Pd    0.00022    0.03243   -0.04204
 35 Pd   -0.01654    0.00237    0.03739
 36 Au   -0.01218    0.01850    0.01260
 37 Pd    0.00576   -0.02588    0.04871
 38 Pd   -0.04235    0.02412   -0.01963
 39 Au    0.06847   -0.00636    0.08444
 40 Pd    0.03733    0.02762   -0.00508

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.998638    0.011656    9.980062    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994525    2.029957   10.009290    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.983512    2.032296   11.990020    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.991707   -0.009263   11.981334    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989887   -0.001295   14.035571    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.991426    2.021832   14.027564    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972337    2.008934   16.020976    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.988087   -0.016938   16.050176    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.948351   -0.032597   17.987412    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.950634    1.932693   18.098448    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.005808    3.994006   10.021196    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995469    5.989035    9.989622    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.001832    5.991691   11.985029    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.989849    4.020419   11.985008    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.984889    4.013436   14.012750    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.990721    6.005750   14.020668    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000173    6.012715   16.020386    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983686    4.028399   16.041474    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.936114    4.028019   18.017194    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.960253    6.053900   18.033638    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.948524    4.057346   19.923704    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.989004    0.011835    9.981462    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.981607    2.037183    9.989406    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.004585    2.031143   11.991187    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.984709    0.017564   11.978262    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997453    0.000419   14.034876    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.985403    2.026147   14.017787    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.016244    2.013540   16.026045    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.988773    0.009780   16.018238    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.039157   -0.027268   18.089622    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.024673    1.984940   18.010482    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.982451    3.993935   10.023257    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.981558    5.984301    9.897306    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.984867    5.992463   11.987377    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984542    3.995895   11.988779    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996247    4.012462   14.006784    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.984872    6.001617   14.017386    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.987039    6.008462   16.019649    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.995591    4.003362   16.044838    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.087924    4.031102   18.112475    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.031717    6.035127   17.989491    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:50:41  -119.024752  -2.32
iter:   2 10:51:18  -128.106934  -1.94  -2.19
iter:   3 10:51:53  -118.685620  -2.34  -1.75
iter:   4 10:52:29  -117.990921  -3.04  -2.33
iter:   5 10:53:04  -117.913022  -3.73  -2.77
iter:   6 10:53:40  -117.912093c -4.58  -3.07
iter:   7 10:54:15  -117.904053c -4.62  -3.11
iter:   8 10:54:50  -117.901905c -4.65  -3.28
iter:   9 10:55:25  -117.901121c -5.02  -3.44
iter:  10 10:56:02  -117.901280c -5.47  -3.59
iter:  11 10:56:37  -117.901940c -5.59  -3.66
iter:  12 10:57:12  -117.901265c -5.52  -3.57
iter:  13 10:57:46  -117.901086c -6.08  -3.78
iter:  14 10:58:23  -117.900950c -6.13  -3.92
iter:  15 10:58:58  -117.900733c -6.30  -4.02c
iter:  16 10:59:34  -117.900599c -6.42  -4.22c
iter:  17 11:00:09  -117.900630c -7.01  -4.37c
iter:  18 11:00:45  -117.900574c -6.95  -4.28c
iter:  19 11:01:20  -117.900597c -7.17  -4.50c
iter:  20 11:01:55  -117.900622c -7.53c -4.66c

Converged after 20 iterations.

Dipole moment: (-2.389118, 1.548980, 0.042807) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -202.438240
Potential:      +29.548698
External:        +0.000000
XC:             +58.942213
Entropy (-ST):   -2.219104
Local:           -2.843741
--------------------------
Free energy:   -119.010174
Extrapolated:  -117.900622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.33811    1.35585
  0   304     -0.33105    1.32467
  0   305     -0.31183    1.23620
  0   306     -0.28532    1.10778

  1   303     -0.29404    1.15066
  1   304     -0.27907    1.07680
  1   305     -0.24810    0.92227
  1   306     -0.24510    0.90738


Fermi level: -0.26368

No gap

Forces in eV/Ang:
  0 Pd    0.00205    0.00122   -0.00775
  1 Pd    0.00177   -0.02144    0.00246
  2 Pd   -0.02398   -0.03174    0.01067
  3 Au    0.00544   -0.02864   -0.02739
  4 Pd    0.00207    0.00948   -0.01503
  5 Au    0.03533    0.00616    0.02739
  6 Pd   -0.01033   -0.01802    0.01000
  7 Pd    0.03410   -0.00495   -0.01749
  8 Pd    0.00474    0.01053   -0.00131
  9 Au    0.01134   -0.01561    0.04000
 10 Pd    0.00346    0.00134   -0.02978
 11 Pd    0.00206    0.01619    0.00473
 12 Pd   -0.00403    0.02488   -0.03854
 13 Pd    0.00586    0.01375    0.04135
 14 Pd    0.01861    0.00217    0.00825
 15 Pd    0.02983   -0.00898    0.02857
 16 Pd    0.04092    0.00350   -0.05392
 17 Pd    0.04579   -0.01138    0.07491
 18 Pd   -0.02440   -0.01763   -0.03330
 19 Pd    0.01374    0.06551   -0.05420
 20 Au   -0.04563    0.02078    0.02937
 21 Pd   -0.00136    0.00171   -0.00113
 22 Pd   -0.00176   -0.01330    0.01013
 23 Pd    0.02042   -0.02973    0.01821
 24 Au   -0.00244    0.02233   -0.04803
 25 Pd   -0.00732    0.00811   -0.00024
 26 Pd   -0.02726   -0.01495    0.00854
 27 Pd    0.00323   -0.00400    0.07164
 28 Pd   -0.03427    0.04095   -0.04598
 29 Au    0.02623    0.00318    0.02524
 30 Pd   -0.00036   -0.02583    0.00942
 31 Pd   -0.00523    0.00007   -0.01929
 32 Au   -0.00121    0.00398   -0.03702
 33 Pd   -0.00285    0.02379   -0.02392
 34 Pd   -0.00414    0.01060   -0.00503
 35 Pd   -0.01085    0.00391    0.03344
 36 Au   -0.03458   -0.00107   -0.00373
 37 Pd   -0.01307   -0.00221    0.03287
 38 Pd   -0.04277   -0.03254   -0.03513
 39 Au    0.02346   -0.00743    0.03174
 40 Pd   -0.02478   -0.00828    0.01954

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.999319    0.012893    9.975695    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994901    2.030325   10.009839    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.981801    2.028646   11.992416    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.992122   -0.011641   11.978800    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990812   -0.000139   14.032887    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.995655    2.022298   14.032539    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973727    2.008225   16.023228    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995231   -0.016341   16.053926    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.941986   -0.036589   17.984251    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.948253    1.920661   18.112394    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008474    3.992125   10.017563    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.996043    5.986874    9.985537    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.997703    5.994775   11.976442    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.989970    4.022074   11.991475    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987020    4.014268   14.014187    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993991    6.004534   14.024115    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.006633    6.011378   16.010364    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991785    4.024699   16.063805    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.925245    4.027148   18.012012    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.958558    6.069315   18.027833    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.933683    4.068857   19.910628    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.988476    0.013165    9.978433    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.981220    2.040549    9.986185    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.005876    2.027563   11.994934    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.984712    0.015864   11.967702    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996024    0.001764   14.035020    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982134    2.026260   14.018383    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014146    2.015404   16.044682    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981631    0.015013   16.009709    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.049068   -0.030373   18.103174    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.030636    1.977062   18.012781    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.979652    3.991863   10.021614    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.981200    5.981094    9.878489    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987965    5.995530   11.981286    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984248    4.000200   11.985511    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.994495    4.013384   14.011587    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.980487    6.001768   14.013997    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.984264    6.005919   16.028314    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.989510    3.999610   16.042865    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.102090    4.031225   18.129712    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.035892    6.037834   17.987741    ( 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 11:02:49  -118.252080  -2.68
iter:   2 11:03:25  -121.774708  -2.46  -2.45
iter:   3 11:04:00  -118.102688  -2.82  -1.95
iter:   4 11:04:34  -117.921899  -3.62  -2.62
iter:   5 11:05:10  -117.916908c -4.28  -3.18
iter:   6 11:05:46  -117.912758c -4.82  -3.22
iter:   7 11:06:22  -117.911689c -4.95  -3.44
iter:   8 11:06:57  -117.911061c -5.34  -3.53
iter:   9 11:07:33  -117.911359c -5.63  -3.69
iter:  10 11:08:08  -117.911467c -5.87  -3.74
iter:  11 11:08:43  -117.911134c -5.86  -3.75
iter:  12 11:09:19  -117.911068c -6.19  -4.02c
iter:  13 11:09:54  -117.911031c -6.70  -4.19c
iter:  14 11:10:30  -117.910897c -6.59  -4.15c
iter:  15 11:11:05  -117.910802c -6.67  -4.36c
iter:  16 11:11:41  -117.910769c -7.17  -4.45c
iter:  17 11:12:15  -117.910766c -7.23  -4.48c
iter:  18 11:12:52  -117.910767c -7.45c -4.55c

Converged after 18 iterations.

Dipole moment: (-2.276444, 1.544474, 0.039274) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -204.232315
Potential:      +31.025081
External:        +0.000000
XC:             +59.252385
Entropy (-ST):   -2.215878
Local:           -2.847979
--------------------------
Free energy:   -119.018706
Extrapolated:  -117.910767

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34237    1.35781
  0   304     -0.33562    1.32801
  0   305     -0.31523    1.23423
  0   306     -0.28844    1.10432

  1   303     -0.29749    1.14884
  1   304     -0.28260    1.07534
  1   305     -0.25078    0.91659
  1   306     -0.24935    0.90951


Fermi level: -0.26750

No gap

Forces in eV/Ang:
  0 Pd    0.00635    0.00308   -0.01635
  1 Pd    0.00102   -0.01721    0.01297
  2 Pd   -0.01093    0.00180    0.00355
  3 Au   -0.00008   -0.02173   -0.01255
  4 Pd   -0.00163    0.00096   -0.00663
  5 Au    0.01450    0.01405    0.03097
  6 Pd    0.00194   -0.01893   -0.00901
  7 Pd    0.00748    0.02264   -0.03718
  8 Pd    0.01953    0.01607   -0.01235
  9 Au    0.00972    0.00974    0.02906
 10 Pd    0.00421   -0.00226   -0.00987
 11 Pd    0.00184    0.01434    0.01273
 12 Pd    0.01386    0.00200   -0.00637
 13 Pd    0.00267    0.00808    0.00705
 14 Pd    0.01558   -0.00480    0.01037
 15 Pd    0.02452   -0.00918    0.00786
 16 Pd   -0.01825    0.01188   -0.01818
 17 Pd    0.01447   -0.01852    0.01145
 18 Pd    0.00610   -0.00599   -0.03034
 19 Pd    0.01101    0.00766   -0.00724
 20 Au   -0.02225    0.01360    0.03878
 21 Pd   -0.00442    0.00226   -0.01439
 22 Pd   -0.00195   -0.01315    0.01588
 23 Pd    0.01460    0.00255   -0.00301
 24 Au   -0.00369    0.02223   -0.00735
 25 Pd    0.00027   -0.00102   -0.00150
 26 Pd   -0.02068   -0.00904   -0.00480
 27 Pd   -0.00138   -0.01758    0.01730
 28 Pd    0.00182   -0.00601   -0.01443
 29 Au    0.00901    0.01163    0.00830
 30 Pd   -0.00982   -0.00506    0.02136
 31 Pd   -0.00453   -0.00141   -0.00630
 32 Au   -0.00336    0.00596   -0.00519
 33 Pd   -0.01831    0.00121   -0.01235
 34 Pd   -0.00269   -0.01350   -0.00089
 35 Pd   -0.00719   -0.00256    0.01913
 36 Au   -0.01314    0.00604    0.01777
 37 Pd    0.02519    0.01298    0.00685
 38 Pd   -0.01465   -0.00453   -0.02968
 39 Au   -0.01739   -0.00507    0.02821
 40 Pd   -0.02086   -0.01806   -0.00255

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    10.521    10.521   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     59.182    59.182   1.4% ||
Hamiltonian:                                 8.276     0.052   0.0% |
 Atomic:                                     1.311     0.600   0.0% |
  XC Correction:                             0.710     0.710   0.0% |
 Calculate atomic Hamiltonians:              4.477     4.477   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.035     0.035   0.0% |
 XC 3D grid:                                 2.399     2.399   0.1% |
LCAO initialization:                        59.520     0.372   0.0% |
 LCAO eigensolver:                           5.523     0.001   0.0% |
  Calculate projections:                     0.030     0.030   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.342     0.342   0.0% |
  Potential matrix:                          5.079     5.079   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              52.361    52.361   1.2% |
 Set positions (LCAO WFS):                   1.264     0.293   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.673     0.673   0.0% |
  ST tci:                                    0.231     0.231   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.425     0.425   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                4058.037    10.085   0.2% |
 Davidson:                                3564.608   729.062  17.3% |------|
  Apply H:                                 322.026   315.041   7.5% |--|
   HMM T:                                    6.984     6.984   0.2% |
  Subspace diag:                           593.964     0.025   0.0% |
   calc_h_matrix:                          419.545    98.863   2.3% ||
    Apply H:                               320.682   313.336   7.4% |--|
     HMM T:                                  7.345     7.345   0.2% |
   diagonalize:                             13.515    13.515   0.3% |
   rotate_psi:                             160.878   160.878   3.8% |-|
  calc. matrices:                         1261.706   622.993  14.8% |-----|
   Apply H:                                638.713   624.746  14.8% |-----|
    HMM T:                                  13.967    13.967   0.3% |
  diagonalize:                             349.837   349.837   8.3% |--|
  rotate_psi:                              308.014   308.014   7.3% |--|
 Density:                                  290.213     0.005   0.0% |
  Atomic density matrices:                   1.192     1.192   0.0% |
  Mix:                                     121.676   121.676   2.9% ||
  Multipole moments:                         0.092     0.092   0.0% |
  Pseudo density:                          167.248   167.243   4.0% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              179.388     1.147   0.0% |
  Atomic:                                   28.420    12.915   0.3% |
   XC Correction:                           15.505    15.505   0.4% |
  Calculate atomic Hamiltonians:            96.432    96.432   2.3% ||
  Communicate:                               0.188     0.188   0.0% |
  Poisson:                                   0.700     0.700   0.0% |
  XC 3D grid:                               52.501    52.501   1.2% |
 Orthonormalize:                            13.742     0.002   0.0% |
  calc_s_matrix:                             2.174     2.174   0.1% |
  inverse-cholesky:                          0.200     0.200   0.0% |
  projections:                               7.664     7.664   0.2% |
  rotate_psi_s:                              3.703     3.703   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      23.696    23.696   0.6% |
-------------------------------------------------------------------
Total:                                              4219.683 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 11:13:04 2023
