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

User:   lacmarco@node064.cluster
Date:   Mon Mar 27 10:52:16 2023
Arch:   x86_64
Pid:    62277
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: 182.65 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        |  
 |    |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 Au     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 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 10:54:20  -153.163807
iter:   2 10:55:04  -142.699480  -1.25  -1.20
iter:   3 10:55:47  -137.719515  -1.58  -1.27
iter:   4 10:56:30  -182.979323  -0.76  -1.30
iter:   5 10:57:12  -130.953320  -0.82  -1.23
iter:   6 10:57:56  -123.077719  -1.64  -1.71
iter:   7 10:58:39  -121.945140  -2.16  -1.76
iter:   8 10:59:23  -118.453170  -1.78  -1.86
iter:   9 11:00:07  -118.160991  -2.76  -1.99
iter:  10 11:00:51  -118.505553  -2.57  -2.06
iter:  11 11:01:35  -117.983884  -3.02  -2.11
iter:  12 11:02:18  -117.942792  -3.13  -2.23
iter:  13 11:03:02  -117.878847c -3.33  -2.30
iter:  14 11:03:45  -117.686793c -3.27  -2.35
iter:  15 11:04:28  -117.616142c -3.04  -2.58
iter:  16 11:05:11  -117.608537c -4.13  -2.86
iter:  17 11:05:53  -117.604095c -4.36  -2.92
iter:  18 11:06:37  -117.597398c -4.50  -2.95
iter:  19 11:07:20  -117.599661c -4.40  -3.06
iter:  20 11:08:04  -117.596256c -4.98  -3.09
iter:  21 11:08:47  -117.595742c -5.07  -3.26
iter:  22 11:09:30  -117.595695c -5.46  -3.57
iter:  23 11:10:13  -117.595597c -5.92  -3.75
iter:  24 11:10:56  -117.595461c -6.25  -3.75
iter:  25 11:11:39  -117.595355c -6.33  -3.85
iter:  26 11:12:22  -117.595451c -6.05  -3.89
iter:  27 11:13:07  -117.595399c -6.55  -3.96
iter:  28 11:13:50  -117.595444c -6.72  -4.09c
iter:  29 11:14:33  -117.595527c -6.80  -4.19c
iter:  30 11:15:14  -117.595462c -7.16  -4.21c
iter:  31 11:15:58  -117.595471c -7.04  -4.28c
iter:  32 11:16:42  -117.595457c -6.87  -4.39c
iter:  33 11:17:25  -117.595458c -7.73c -4.50c

Converged after 33 iterations.

Dipole moment: (-3.951320, -0.021176, 0.062716) |e|*Ang

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

Kinetic:       -192.455426
Potential:      +20.995993
External:        +0.000000
XC:             +57.793121
Entropy (-ST):   -2.233884
Local:           -2.812205
--------------------------
Free energy:   -118.712400
Extrapolated:  -117.595458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36443    1.47787
  0   304     -0.31295    1.25691
  0   305     -0.30809    1.23411
  0   306     -0.27662    1.08099

  1   303     -0.28594    1.12708
  1   304     -0.25955    0.99582
  1   305     -0.24984    0.94729
  1   306     -0.21644    0.78375


Fermi level: -0.26039

No gap

Forces in eV/Ang:
  0 Pd    0.08168    0.07369    0.19792
  1 Pd   -0.19864   -0.06602    0.01686
  2 Pd    0.02179   -0.12990   -0.16226
  3 Pd   -0.12192   -0.22965   -0.17602
  4 Pd   -0.15176   -0.15070   -0.04849
  5 Au   -0.16834   -0.00253    0.19188
  6 Pd   -0.13185   -0.04630    0.14778
  7 Pd   -0.13140    0.16554    0.16710
  8 Pd   -0.04784    0.17748   -0.15457
  9 Pd    0.01237   -0.12814   -0.01652
 10 Pd    0.21820   -0.08205    0.07445
 11 Pd   -0.07552    0.08319    0.17194
 12 Pd    0.28425    0.13053    0.06376
 13 Pd   -0.29524    0.22182   -0.11306
 14 Pd   -0.00372    0.16111    0.14279
 15 Pd   -0.12044   -0.03137   -0.14725
 16 Pd    0.00134    0.03705   -0.24987
 17 Pd   -0.13359   -0.20077   -0.04059
 18 Pd   -0.16288   -0.17842    0.02364
 19 Au   -0.16417    0.28993    0.58898
 20 Au   -0.00237   -0.10986   -0.46903
 21 Pd   -0.07959   -0.05576    0.06561
 22 Pd    0.19139   -0.19066   -0.09155
 23 Au   -0.01480   -0.39223   -0.10679
 24 Pd    0.12512    0.04965    0.04781
 25 Pd    0.14233   -0.14589   -0.01303
 26 Pd    0.11323   -0.11838    0.29628
 27 Pd    0.14811   -0.04504    0.18890
 28 Pd    0.12450    0.29784   -0.06833
 29 Pd    0.05170    0.31134   -0.02386
 30 Pd   -0.00597   -0.01884   -0.23886
 31 Au   -0.30596    0.05837   -0.66667
 32 Au    0.11739    0.30322   -0.50685
 33 Pd   -0.28518    0.28406    0.15579
 34 Au    0.39461   -0.05482    0.25244
 35 Pd    0.00561    0.15300    0.16340
 36 Pd    0.12005    0.11186    0.00901
 37 Au   -0.00087    0.03304   -0.28823
 38 Pd    0.13014   -0.29951    0.07014
 39 Pd    0.14798   -0.29918    0.15208
 40 Au    0.18158    0.03141    0.43901

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |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     2.996377    0.007369   10.019792    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.973793    1.998846   10.001686    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990388    1.992458   11.989222    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981465   -0.022965   11.987846    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973033   -0.015070   14.006047    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976823    2.005195   14.030083    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975025    2.000818   16.031121    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980517    0.016554   16.033053    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.983425    0.017748   18.006333    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994894    1.992633   18.020139    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.010030    4.002690   10.007445    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.986105    6.024662   10.017194    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.016635    6.029396   12.011824    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.964133    4.033077   11.994141    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987837    4.027007   14.025174    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981613    6.013206   13.996171    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988343    6.020048   15.991356    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980298    3.990818   16.012284    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.971921    3.993053   18.024155    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.977240    6.045335   18.080689    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993420    3.999909   19.980335    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.991146   -0.005576   10.006561    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.001901    1.986382    9.990845    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.997625    1.966225   11.994768    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995274    0.004965   12.010229    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.013338   -0.014589   14.009592    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.994085    1.993609   14.040524    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013916    2.000943   16.035233    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.995212    0.029784   16.009510    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.004275    0.031134   18.019404    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982165    2.003564   17.997905    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.968508    4.016733    9.933333    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.994501    6.046665    9.949315    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.970587    6.044749   12.021027    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.022222    4.005414   12.030692    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999666    4.026195   14.027236    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.994767    6.027529   14.011796    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.999018    6.019647   15.987520    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.995776    3.980945   16.023357    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.013902    3.980978   18.036999    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.000920    6.019483   18.065692    ( 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 11:18:43  -122.162869  -1.51
iter:   2 11:19:29  -142.781553  -1.49  -1.91
iter:   3 11:20:14  -119.687034  -1.97  -1.54
iter:   4 11:21:00  -118.277863  -2.40  -2.11
iter:   5 11:21:46  -118.121909  -3.15  -2.36
iter:   6 11:22:33  -118.111845c -3.12  -2.40
iter:   7 11:23:19  -117.855708c -3.51  -2.41
iter:   8 11:24:04  -117.830637c -3.38  -2.75
iter:   9 11:24:50  -117.828592c -4.07  -2.94
iter:  10 11:25:36  -117.823845c -4.66  -3.01
iter:  11 11:26:21  -117.821537c -4.92  -3.07
iter:  12 11:27:07  -117.826645c -4.62  -3.16
iter:  13 11:27:52  -117.822296c -4.81  -3.15
iter:  14 11:28:37  -117.819630c -5.36  -3.28
iter:  15 11:29:22  -117.819344c -5.23  -3.51
iter:  16 11:30:07  -117.819237c -5.35  -3.71
iter:  17 11:30:53  -117.819181c -5.83  -3.86
iter:  18 11:31:38  -117.819034c -6.15  -3.92
iter:  19 11:32:23  -117.819179c -6.56  -3.95
iter:  20 11:33:08  -117.818979c -6.42  -3.97
iter:  21 11:33:53  -117.818947c -6.75  -4.10c
iter:  22 11:34:38  -117.818927c -6.92  -4.19c
iter:  23 11:35:23  -117.818927c -6.89  -4.25c
iter:  24 11:36:05  -117.818949c -7.08  -4.35c
iter:  25 11:36:46  -117.818936c -7.27  -4.44c
iter:  26 11:37:30  -117.819077c -7.23  -4.52c
iter:  27 11:38:16  -117.818965c -7.20  -4.28c
iter:  28 11:39:03  -117.818966c -7.83c -4.67c

Converged after 28 iterations.

Dipole moment: (-2.600471, -2.256559, 0.068601) |e|*Ang

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

Kinetic:       -199.892532
Potential:      +27.284355
External:        +0.000000
XC:             +58.777268
Entropy (-ST):   -2.240727
Local:           -2.867694
--------------------------
Free energy:   -118.939329
Extrapolated:  -117.818966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36893    1.47147
  0   304     -0.32030    1.26251
  0   305     -0.31430    1.23437
  0   306     -0.28274    1.08083

  1   303     -0.29054    1.11943
  1   304     -0.26834    1.00902
  1   305     -0.24839    0.90952
  1   306     -0.22160    0.77901


Fermi level: -0.26654

No gap

Forces in eV/Ang:
  0 Pd    0.03943    0.01863    0.01400
  1 Pd   -0.07060   -0.03043   -0.00417
  2 Pd    0.06240   -0.05761    0.07070
  3 Pd   -0.05161    0.06643    0.06111
  4 Pd    0.02218    0.00694   -0.01953
  5 Au    0.01089   -0.06211   -0.07812
  6 Pd    0.03035   -0.00983    0.02622
  7 Pd   -0.00677   -0.03464    0.05963
  8 Pd   -0.07711    0.07870   -0.04006
  9 Pd   -0.01105   -0.10171   -0.00603
 10 Pd    0.03681    0.01268   -0.00317
 11 Pd   -0.04235    0.05036   -0.03139
 12 Pd   -0.08965    0.03846   -0.05907
 13 Pd    0.06729   -0.09791   -0.00939
 14 Pd    0.02494   -0.00283    0.08910
 15 Pd   -0.03181    0.03582    0.06763
 16 Pd    0.02374    0.00731    0.07317
 17 Pd   -0.01386    0.06405    0.18228
 18 Pd   -0.08730   -0.04840   -0.01972
 19 Au   -0.01276    0.18645    0.13974
 20 Au   -0.01469   -0.12851   -0.24072
 21 Pd   -0.03157   -0.06599   -0.04143
 22 Pd    0.03455   -0.00975   -0.02970
 23 Au   -0.02407    0.17104   -0.01555
 24 Pd    0.06565   -0.06151   -0.01743
 25 Pd   -0.03706    0.04375    0.03192
 26 Pd    0.00153    0.01015   -0.00387
 27 Pd   -0.04276   -0.01298   -0.03862
 28 Pd    0.00704   -0.08395    0.05937
 29 Pd    0.07714    0.05394   -0.04638
 30 Pd    0.01431   -0.03888    0.01194
 31 Au    0.00821    0.02763   -0.12511
 32 Au    0.01718    0.00581   -0.12698
 33 Pd    0.11039   -0.09964   -0.07528
 34 Au   -0.15172    0.05267   -0.15360
 35 Pd    0.01247   -0.09269   -0.10531
 36 Pd    0.03345    0.00709   -0.02190
 37 Au   -0.02575   -0.00221    0.25347
 38 Pd    0.01072    0.07326    0.08088
 39 Pd    0.10329   -0.01433   -0.03622
 40 Au    0.01532    0.04502    0.09090

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Au        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Au  |  
 |    PdPd   Pd Pd Pd  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     3.001507    0.010280   10.023955    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.963881    1.994845   10.001497    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997018    1.984815   11.994141    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.974541   -0.019414   11.991602    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973179   -0.016455   14.003394    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.975593    1.998862   14.024823    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976274    1.999179   16.035828    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.978009    0.015336   16.041415    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.974944    0.028189   18.000128    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993945    1.980544   18.019299    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.016787    4.002838   10.008156    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.980764    6.030922   10.016395    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.011486    6.035105   12.006718    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.966863    4.026225   11.991622    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990314    4.028953   14.036188    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.976717    6.016403   14.000986    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990769    6.021303   15.995311    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977041    3.994529   16.030204    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.960811    3.985671   18.022483    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.973670    6.068260   18.103024    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.991899    3.985356   19.949425    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986842   -0.013039   10.003270    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.008057    1.982751    9.986564    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.994979    1.978130   11.991711    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.003665   -0.000583   12.009125    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011553   -0.012175   14.012648    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.995810    1.992998   14.044239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.011633    1.999003   16.033936    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.997651    0.025401   16.014583    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.012814    0.040920   18.014371    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983533    1.999360   17.995804    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.965099    4.020343    9.911405    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.997871    6.051459    9.929412    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.977827    6.038584   12.015553    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.012309    4.009994   12.018617    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.001009    4.018918   14.018823    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.999823    6.029799   14.009700    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.996394    6.019881   16.009224    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.998667    3.984220   16.032530    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.026427    3.975377   18.035434    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.004991    6.024483   18.080995    ( 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 11:40:12  -119.342207  -2.42
iter:   2 11:40:56  -134.650266  -1.74  -2.12
iter:   3 11:41:40  -119.146688  -2.26  -1.64
iter:   4 11:42:20  -117.940792  -2.80  -2.25
iter:   5 11:43:04  -117.883968  -3.57  -2.83
iter:   6 11:43:45  -117.881802c -4.21  -3.00
iter:   7 11:44:27  -117.870641c -4.69  -3.05
iter:   8 11:45:10  -117.867805c -4.73  -3.21
iter:   9 11:45:55  -117.866080c -4.85  -3.35
iter:  10 11:46:41  -117.865647c -5.56  -3.56
iter:  11 11:47:25  -117.865532c -5.68  -3.65
iter:  12 11:48:11  -117.865466c -5.66  -3.76
iter:  13 11:48:56  -117.866325c -5.98  -3.90
iter:  14 11:49:42  -117.865486c -6.20  -3.73
iter:  15 11:50:27  -117.865292c -6.22  -3.92
iter:  16 11:51:13  -117.865242c -6.40  -4.19c
iter:  17 11:51:59  -117.865158c -6.83  -4.25c
iter:  18 11:52:44  -117.865132c -6.84  -4.36c
iter:  19 11:53:30  -117.865085c -7.20  -4.57c
iter:  20 11:54:16  -117.865122c -7.61c -4.65c

Converged after 20 iterations.

Dipole moment: (-2.264817, -2.654691, 0.065243) |e|*Ang

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

Kinetic:       -201.468893
Potential:      +28.514455
External:        +0.000000
XC:             +59.055668
Entropy (-ST):   -2.237752
Local:           -2.847475
--------------------------
Free energy:   -118.983998
Extrapolated:  -117.865122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37208    1.47406
  0   304     -0.32248    1.26111
  0   305     -0.31844    1.24218
  0   306     -0.28297    1.06959

  1   303     -0.29148    1.11180
  1   304     -0.27065    1.00815
  1   305     -0.24916    0.90101
  1   306     -0.21977    0.75859


Fermi level: -0.26902

No gap

Forces in eV/Ang:
  0 Pd    0.01428    0.00801   -0.02733
  1 Pd   -0.01305   -0.01804   -0.01298
  2 Pd   -0.04502    0.05280    0.05921
  3 Pd    0.05990    0.00416    0.04325
  4 Pd    0.00861    0.00911    0.04096
  5 Au    0.01194    0.00898    0.03719
  6 Pd    0.03175    0.00087   -0.03899
  7 Pd    0.00648   -0.03132    0.00549
  8 Pd   -0.06022    0.04506    0.01820
  9 Pd    0.00312   -0.08544   -0.01596
 10 Pd    0.00553    0.00988    0.01804
 11 Pd   -0.02103    0.02472   -0.00167
 12 Pd   -0.04836   -0.05706   -0.03003
 13 Pd    0.02991   -0.00580   -0.00283
 14 Pd   -0.00839   -0.01683   -0.00528
 15 Pd    0.04543   -0.00846    0.03882
 16 Pd    0.01052    0.01018    0.10077
 17 Pd    0.03088    0.03905    0.10863
 18 Pd   -0.04909   -0.00584   -0.00428
 19 Au   -0.01867    0.11941    0.10190
 20 Au   -0.01102   -0.10410   -0.14528
 21 Pd   -0.02289   -0.01545    0.02224
 22 Pd    0.01408   -0.00482    0.01034
 23 Au    0.03226    0.03092   -0.07385
 24 Pd   -0.04611    0.00499   -0.03089
 25 Pd   -0.00836   -0.01763    0.00974
 26 Pd    0.00527    0.02615   -0.03118
 27 Pd   -0.03330    0.01951   -0.05676
 28 Pd   -0.01220   -0.07487   -0.00759
 29 Pd    0.06120    0.03596    0.00709
 30 Pd   -0.00003   -0.02412    0.03092
 31 Au   -0.00418    0.01503   -0.08283
 32 Au    0.01802   -0.00837   -0.08871
 33 Pd    0.03668   -0.04022   -0.04779
 34 Au   -0.01542    0.01094   -0.10488
 35 Pd   -0.00919    0.01640    0.03387
 36 Pd   -0.03995   -0.03069    0.03099
 37 Au   -0.00865   -0.03624    0.08792
 38 Pd   -0.02736    0.06939    0.00755
 39 Pd    0.06211   -0.00529   -0.02683
 40 Au    0.01614    0.03454    0.06997

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Au        Au       |  
 |    |    Pd        Pd   |  
 |    |               Au  |  
 |   Pd     Pd Pd         |  
 |    PdPd   Pd Pd Pd  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     3.007800    0.014096   10.023651    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.953826    1.988732    9.999320    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993463    1.988063   12.005671    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.979512   -0.018785   11.999569    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973285   -0.017165   14.008371    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.975291    1.996600   14.029902    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.981199    1.997907   16.033368    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.976363    0.010828   16.048948    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.959100    0.043845   17.998064    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994032    1.957454   18.015904    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.023860    4.003833   10.012387    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.973248    6.039692   10.017282    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.002851    6.029979   11.999135    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.970787    4.023272   11.988549    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990317    4.028775   14.043222    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980431    6.016559   14.009103    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.994032    6.024153   16.012551    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979110    4.001512   16.059129    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.944205    3.978556   18.020978    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.966765    6.105190   18.139470    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.989078    3.957771   19.901578    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.979587   -0.020675   10.005749    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.015981    1.977929    9.984906    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.998791    1.986768   11.976200    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.001965   -0.002561   12.003628    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.010420   -0.015158   14.016015    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.998829    1.995980   14.043951    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.005982    2.000758   16.025242    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.998208    0.012807   16.015652    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.028896    0.055910   18.012354    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.984287    1.992536   17.997561    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.959413    4.025634    9.877727    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.004097    6.055792    9.897468    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.985697    6.030737   12.005590    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.007539    4.014076   11.995856    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.000287    4.018857   14.021180    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997141    6.026964   14.013850    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.993337    6.014124   16.034480    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.996949    3.995198   16.039970    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.045968    3.968259   18.031361    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.011928    6.033689   18.106332    ( 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 11:55:25  -119.647427  -2.23
iter:   2 11:56:11  -135.775341  -1.68  -2.09
iter:   3 11:56:57  -119.353446  -2.19  -1.63
iter:   4 11:57:43  -118.019201  -2.75  -2.22
iter:   5 11:58:29  -117.929146  -3.49  -2.73
iter:   6 11:59:15  -117.924524c -4.31  -2.93
iter:   7 12:00:01  -117.909383c -4.44  -2.99
iter:   8 12:00:47  -117.907152c -4.64  -3.15
iter:   9 12:01:41  -117.904208c -4.63  -3.23
iter:  10 12:02:27  -117.903366c -5.37  -3.46
iter:  11 12:03:15  -117.903747c -5.70  -3.56
iter:  12 12:04:01  -117.903068c -5.26  -3.56
iter:  13 12:04:48  -117.902927c -5.76  -3.69
iter:  14 12:05:35  -117.902916c -6.27  -3.90
iter:  15 12:06:22  -117.902563c -5.90  -3.83
iter:  16 12:07:08  -117.902586c -6.45  -4.21c
iter:  17 12:07:56  -117.902493c -6.85  -4.29c
iter:  18 12:08:42  -117.902525c -6.94  -4.35c
iter:  19 12:09:28  -117.902489c -7.03  -4.47c
iter:  20 12:10:15  -117.902516c -7.52c -4.57c

Converged after 20 iterations.

Dipole moment: (-1.886768, -2.824828, 0.060397) |e|*Ang

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

Kinetic:       -203.969670
Potential:      +30.523217
External:        +0.000000
XC:             +59.506893
Entropy (-ST):   -2.230123
Local:           -2.847895
--------------------------
Free energy:   -119.017578
Extrapolated:  -117.902516

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38051    1.47996
  0   304     -0.33005    1.26422
  0   305     -0.32698    1.24987
  0   306     -0.28859    1.06322

  1   303     -0.29668    1.10342
  1   304     -0.27735    1.00714
  1   305     -0.25319    0.88681
  1   306     -0.22272    0.74009


Fermi level: -0.27592

No gap

Forces in eV/Ang:
  0 Pd   -0.00909   -0.00153   -0.00647
  1 Pd    0.02355    0.00565   -0.00125
  2 Pd   -0.02403    0.03079    0.02188
  3 Pd    0.02716   -0.01279    0.04183
  4 Pd   -0.00592   -0.03897    0.00338
  5 Au    0.04654    0.06173    0.01277
  6 Pd   -0.02838    0.03005   -0.03987
  7 Pd    0.03241   -0.04270   -0.02850
  8 Pd   -0.02593    0.01317    0.06636
  9 Pd    0.01205   -0.05831   -0.04127
 10 Pd   -0.00322   -0.00463   -0.02618
 11 Pd    0.00295   -0.00713    0.00086
 12 Pd   -0.00176   -0.01269    0.04402
 13 Pd    0.03562    0.02159    0.01596
 14 Pd   -0.00531    0.02716   -0.02214
 15 Pd    0.02354   -0.04199    0.00207
 16 Pd    0.00715   -0.01860    0.05413
 17 Pd    0.00548    0.02499    0.03282
 18 Pd   -0.01639    0.01789   -0.00784
 19 Au   -0.00047    0.03366    0.04644
 20 Au    0.00113   -0.04555    0.00316
 21 Pd    0.00157    0.00318    0.00298
 22 Pd    0.00241    0.00217   -0.01723
 23 Au    0.00485   -0.00179    0.00045
 24 Pd   -0.04075   -0.01331   -0.00923
 25 Pd    0.01801   -0.02393   -0.01668
 26 Pd   -0.03898    0.02531   -0.02953
 27 Pd    0.03338    0.00805   -0.03182
 28 Pd   -0.03533   -0.00309   -0.05207
 29 Pd    0.02701   -0.01053    0.03661
 30 Pd   -0.00634    0.01319   -0.00248
 31 Au   -0.01348    0.00570   -0.02275
 32 Au    0.00241   -0.00464   -0.03484
 33 Pd    0.00553   -0.02301   -0.01958
 34 Au   -0.01311    0.01460   -0.00115
 35 Pd   -0.00404    0.03317    0.02781
 36 Pd   -0.02836   -0.04111    0.00673
 37 Au   -0.01102    0.01351    0.01034
 38 Pd   -0.00113    0.00523   -0.03775
 39 Pd    0.01539    0.00435    0.01049
 40 Au   -0.00922    0.01274    0.04589

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Au        Au       |  
 |    |    Pd        Pd   |  
 |    |               Au  |  
 |   Pd     Pd Pd         |  
 |    PdPd   Pd Pd Pd  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     3.009033    0.015336   10.023707    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.952640    1.987326    9.998669    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990926    1.991137   12.011825    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982630   -0.019755   12.007313    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972470   -0.022741   14.009306    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.980903    2.002859   14.031716    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978729    2.001175   16.028712    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979628    0.004204   16.048628    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.950657    0.051071   18.004890    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995432    1.942504   18.009656    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.026432    4.003419   10.010083    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.970922    6.041930   10.017536    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999953    6.028467   12.002256    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.976584    4.024227   11.989389    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990120    4.032750   14.044131    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.983218    6.011766   14.011955    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.996135    6.022623   16.023849    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979524    4.006839   16.073062    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.936238    3.977778   18.019325    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.964419    6.122145   18.158059    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.988322    3.943044   19.885369    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.977341   -0.023405   10.006051    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.019327    1.976338    9.981409    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999692    1.990478   11.972285    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.998075   -0.005776   12.001076    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012253   -0.018509   14.015167    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.994837    1.999694   14.040999    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.008751    2.001758   16.019138    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994316    0.009057   16.010094    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.037544    0.059881   18.015653    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983894    1.991948   17.997038    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.955578    4.028252    9.862825    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.006479    6.057264    9.881875    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.989336    6.025050   11.999951    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.003117    4.017710   11.988638    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999881    4.021796   14.023720    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.993980    6.021560   14.015193    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.990738    6.014720   16.045309    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.997099    3.998660   16.038528    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.054701    3.966000   18.031645    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.013136    6.038310   18.120994    ( 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 12:11:26  -118.032671  -2.83
iter:   2 12:12:13  -119.451020  -2.93  -2.68
iter:   3 12:12:58  -117.962724  -3.23  -2.13
iter:   4 12:13:46  -117.919795  -4.13  -2.89
iter:   5 12:14:33  -117.916853c -4.90  -3.24
iter:   6 12:15:19  -117.914762c -4.91  -3.35
iter:   7 12:16:06  -117.913856c -5.15  -3.52
iter:   8 12:16:54  -117.913924c -5.68  -3.71
iter:   9 12:17:40  -117.914709c -5.63  -3.78
iter:  10 12:18:27  -117.913700c -5.85  -3.54
iter:  11 12:19:11  -117.913597c -6.06  -3.98
iter:  12 12:19:56  -117.913543c -6.58  -4.12c
iter:  13 12:20:42  -117.913491c -6.51  -4.17c
iter:  14 12:21:28  -117.913431c -6.71  -4.35c
iter:  15 12:22:11  -117.913526c -6.95  -4.45c
iter:  16 12:22:53  -117.913364c -7.30  -4.28c
iter:  17 12:23:36  -117.913384c -7.18  -4.45c
iter:  18 12:24:18  -117.913373c -7.72c -4.73c

Converged after 18 iterations.

Dipole moment: (-1.841096, -2.163350, 0.057792) |e|*Ang

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

Kinetic:       -205.839953
Potential:      +32.079255
External:        +0.000000
XC:             +59.810248
Entropy (-ST):   -2.224719
Local:           -2.850564
--------------------------
Free energy:   -119.025732
Extrapolated:  -117.913373

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38442    1.48132
  0   304     -0.33491    1.27026
  0   305     -0.32971    1.24603
  0   306     -0.29173    1.06119

  1   303     -0.30042    1.10435
  1   304     -0.28125    1.00887
  1   305     -0.25552    0.88080
  1   306     -0.22496    0.73398


Fermi level: -0.27948

No gap

Forces in eV/Ang:
  0 Pd   -0.00545   -0.00705    0.02153
  1 Pd    0.02375    0.00524    0.01571
  2 Pd   -0.00647    0.01298    0.00313
  3 Pd    0.00528   -0.00655    0.01371
  4 Pd    0.00216   -0.00543    0.00818
  5 Au    0.00169    0.02668    0.02521
  6 Pd   -0.00908   -0.01033   -0.03511
  7 Pd   -0.00478   -0.00186   -0.03872
  8 Pd   -0.01121    0.00210    0.02393
  9 Pd    0.00993   -0.01201   -0.04542
 10 Pd   -0.00531   -0.00158   -0.00636
 11 Pd   -0.00200   -0.00764    0.00885
 12 Pd    0.01059   -0.00737    0.01304
 13 Pd    0.00092    0.01982   -0.00522
 14 Pd    0.00223    0.01236   -0.02314
 15 Pd    0.01464   -0.02674   -0.00109
 16 Pd   -0.01234    0.00529    0.02366
 17 Pd    0.00407   -0.00126    0.00448
 18 Pd    0.00841    0.01547    0.00665
 19 Au    0.00371   -0.01207    0.02847
 20 Au    0.00202   -0.01955    0.02230
 21 Pd    0.00328    0.01283    0.00425
 22 Pd   -0.00703    0.00878   -0.00499
 23 Au    0.00584   -0.01642   -0.00219
 24 Pd   -0.01703   -0.00560   -0.00487
 25 Pd    0.00462   -0.02234   -0.02855
 26 Pd   -0.01423    0.00747   -0.03265
 27 Pd    0.02123    0.00080    0.00467
 28 Pd    0.00495    0.00804   -0.02463
 29 Pd    0.01208   -0.01675    0.03438
 30 Pd   -0.00545    0.01979   -0.01487
 31 Au   -0.00568   -0.00460    0.00221
 32 Au    0.00603   -0.00793   -0.00049
 33 Pd   -0.01119    0.00363   -0.01147
 34 Au    0.01029   -0.00097   -0.00170
 35 Pd    0.00012    0.03674    0.02717
 36 Pd   -0.01367   -0.01562    0.01069
 37 Au    0.00918    0.00480   -0.00599
 38 Pd   -0.00709    0.00826   -0.02294
 39 Pd   -0.00799    0.00555    0.01467
 40 Au   -0.01566    0.00180    0.01115

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.406    18.406   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     76.687    76.687   1.4% ||
Hamiltonian:                                12.852     0.065   0.0% |
 Atomic:                                     3.887     3.204   0.1% |
  XC Correction:                             0.682     0.682   0.0% |
 Calculate atomic Hamiltonians:              5.997     5.997   0.1% |
 Communicate:                                0.014     0.014   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 2.842     2.842   0.1% |
LCAO initialization:                        70.218     0.391   0.0% |
 LCAO eigensolver:                           5.495     0.001   0.0% |
  Calculate projections:                     0.032     0.032   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.289     0.289   0.0% |
  Potential matrix:                          5.105     5.105   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              63.012    63.012   1.1% |
 Set positions (LCAO WFS):                   1.321     0.261   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.749     0.749   0.0% |
  ST tci:                                    0.239     0.239   0.0% |
  mktci:                                     0.071     0.071   0.0% |
PWDescriptor:                                0.459     0.459   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                5331.967   198.902   3.6% ||
 Davidson:                                4462.102   859.420  15.5% |-----|
  Apply H:                                 448.025   437.717   7.9% |--|
   HMM T:                                   10.308    10.308   0.2% |
  Subspace diag:                           765.553     0.032   0.0% |
   calc_h_matrix:                          561.413   117.959   2.1% ||
    Apply H:                               443.454   432.787   7.8% |--|
     HMM T:                                 10.667    10.667   0.2% |
   diagonalize:                             15.402    15.402   0.3% |
   rotate_psi:                             188.705   188.705   3.4% ||
  calc. matrices:                         1597.928   716.696  12.9% |----|
   Apply H:                                881.232   860.796  15.5% |-----|
    HMM T:                                  20.436    20.436   0.4% |
  diagonalize:                             427.359   427.359   7.7% |--|
  rotate_psi:                              363.818   363.818   6.6% |--|
 Density:                                  417.787     0.006   0.0% |
  Atomic density matrices:                   1.474     1.474   0.0% |
  Mix:                                     166.625   166.625   3.0% ||
  Multipole moments:                         0.094     0.094   0.0% |
  Pseudo density:                          249.589   249.582   4.5% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              237.613     1.483   0.0% |
  Atomic:                                   40.183    23.881   0.4% |
   XC Correction:                           16.303    16.303   0.3% |
  Calculate atomic Hamiltonians:           130.628   130.628   2.4% ||
  Communicate:                               0.157     0.157   0.0% |
  Poisson:                                   0.953     0.953   0.0% |
  XC 3D grid:                               64.210    64.210   1.2% |
 Orthonormalize:                            15.562     0.003   0.0% |
  calc_s_matrix:                             2.401     2.401   0.0% |
  inverse-cholesky:                          0.363     0.363   0.0% |
  projections:                               8.779     8.779   0.2% |
  rotate_psi_s:                              4.015     4.015   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      26.355    26.355   0.5% |
-------------------------------------------------------------------
Total:                                              5536.982 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:24:33 2023
