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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 11:21:17 2023
Arch:   x86_64
Pid:    71430
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: -8282309.293808

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: 186.66 MiB
  Calculator: 511.83 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: 442.70 MiB
      Arrays psit_nG: 202.25 MiB
      Eigensolver: 226.63 MiB
      Projections: 2.12 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: 471
Number of bands in calculation: 377
Number of valence electrons: 621
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988210    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993658    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988210    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993658    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988210    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993658    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988210    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993658    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988210    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993658    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988210    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993658    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988210    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993658    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988210    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993658    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988210    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993658    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988210    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993658    6.016344   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993658    4.010896   20.027239    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999106    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 Pd     6.999106    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 Au     6.999106    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999106    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982762    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.999106    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 Pd     6.999106    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999106    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999106    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982762    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999106    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999106    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016344   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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 11:23:56  -151.325357
iter:   2 11:24:53  -146.229825  -1.31  -1.21
iter:   3 11:25:50  -158.776594  -1.48  -1.25
iter:   4 11:26:48  -137.820148  -1.45  -1.21
iter:   5 11:27:46  -129.377038  -0.64  -1.31
iter:   6 11:28:42  -122.952660  -1.54  -1.66
iter:   7 11:29:40  -120.367288  -2.22  -1.80
iter:   8 11:30:36  -119.737746  -1.97  -1.83
iter:   9 11:31:34  -118.543020  -2.54  -1.90
iter:  10 11:32:31  -118.115415  -2.40  -1.96
iter:  11 11:33:28  -117.808438  -2.51  -2.06
iter:  12 11:34:24  -117.627272  -3.17  -2.21
iter:  13 11:35:20  -117.426799  -3.39  -2.25
iter:  14 11:36:17  -117.914925  -3.08  -2.34
iter:  15 11:37:13  -117.246841  -3.14  -2.22
iter:  16 11:38:09  -117.136317  -3.29  -2.46
iter:  17 11:39:05  -117.128329c -3.71  -2.77
iter:  18 11:40:03  -117.097731c -4.05  -2.76
iter:  19 11:40:59  -117.094084c -4.18  -3.04
iter:  20 11:41:56  -117.091738c -4.39  -3.16
iter:  21 11:42:53  -117.100286c -4.99  -3.32
iter:  22 11:43:51  -117.091042c -5.36  -3.14
iter:  23 11:44:48  -117.090188c -5.34  -3.45
iter:  24 11:45:45  -117.090587c -5.84  -3.63
iter:  25 11:46:42  -117.089924c -5.90  -3.64
iter:  26 11:47:37  -117.089943c -6.15  -3.75
iter:  27 11:48:30  -117.089754c -5.98  -3.84
iter:  28 11:49:26  -117.091101c -6.11  -3.90
iter:  29 11:50:23  -117.090067c -6.49  -3.77
iter:  30 11:51:20  -117.089768c -6.51  -4.25c
iter:  31 11:52:18  -117.089852c -7.22  -4.34c
iter:  32 11:53:17  -117.089775c -7.13  -4.48c
iter:  33 11:54:14  -117.089830c -7.47c -4.53c

Converged after 33 iterations.

Dipole moment: (-3.951695, 0.136869, 0.180652) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -176.749622
Potential:       +1.693229
External:        +0.000000
XC:             +62.464135
Entropy (-ST):   -2.326457
Local:           -3.334345
--------------------------
Free energy:   -118.253058
Extrapolated:  -117.089830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.29655    1.48058
  0   309     -0.26571    1.35359
  0   310     -0.22760    1.17711
  0   311     -0.19358    1.00892

  1   308     -0.24081    1.24024
  1   309     -0.22085    1.14423
  1   310     -0.20221    1.05203
  1   311     -0.19022    0.99209


Fermi level: -0.19180

No gap

Forces in eV/Ang:
  0 Pd    0.00256    0.00029    0.19221
  1 Pd    0.00512    0.00710    0.23766
  2 Pd   -0.00494    0.10138   -0.21324
  3 Pd   -0.00357    0.10519   -0.51200
  4 Au   -0.00201    0.35889   -0.35649
  5 Pd    0.00406    0.41886   -0.16063
  6 Pd   -0.03851    0.34600    0.17721
  7 Au   -0.22425    0.16579    0.53599
  8 Pd    0.03266    0.00139    0.04361
  9 Pd   -0.07355    0.21010    0.24349
 10 Pd    0.01268   -0.00258    0.23939
 11 Pd    0.00303   -0.00565    0.19439
 12 Pd   -0.00510   -0.10113   -0.49443
 13 Pd   -0.00793   -0.10345   -0.25097
 14 Pd    0.03557   -0.27071    0.00840
 15 Au    0.00421   -0.55567   -0.19000
 16 Pd   -0.03342   -0.33175    0.44158
 17 Pd   -0.01015   -0.11195    0.12157
 18 Pd    0.04193   -0.00223    0.06102
 19 Pd   -0.07487   -0.22301    0.29412
 20 Pd    0.00855   -0.00001   -1.11177
 21 Pd   -0.00219    0.00062    0.19835
 22 Pd   -0.00453    0.00595    0.24370
 23 Pd    0.00620    0.10372   -0.21269
 24 Pd    0.00333    0.10230   -0.53051
 25 Au    0.00142    0.36484   -0.38548
 26 Pd   -0.00337    0.40205   -0.15613
 27 Pd    0.03828    0.49811    0.06568
 28 Au    0.20865    0.15930    0.47321
 29 Au   -0.00409   -0.00949    0.66093
 30 Pd    0.06716    0.22422   -0.05745
 31 Pd   -0.01172   -0.00389    0.23409
 32 Pd   -0.00235   -0.00288    0.19559
 33 Pd    0.00667   -0.10346   -0.49595
 34 Pd    0.00824   -0.10162   -0.20276
 35 Pd   -0.03702   -0.26647   -0.04207
 36 Au   -0.00387   -0.54147   -0.18085
 37 Pd    0.03351   -0.49342    0.32976
 38 Pd    0.00797   -0.11836    0.28129
 39 Pd   -0.04133   -0.00343    0.07066
 40 Pd    0.06904   -0.22432   -0.00521

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988466    0.000029   10.019221    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994169    2.006157   10.023766    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987716    2.015585   11.984124    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993301    0.010519   11.954248    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988009    0.035889   13.975247    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994064    2.047334   13.994833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984358    2.040048   16.034064    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.971233    0.016579   16.069942    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991476    0.000139   18.026152    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.986303    2.026457   18.046140    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989478    4.010638   10.023939    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993961    6.015779   10.019439    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987700    6.006230   11.956005    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992865    4.000551   11.980351    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991766    3.983825   14.011736    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994079    5.960776   13.991896    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984868    5.983169   16.060501    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992643    3.999701   16.028501    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.992403    4.010672   18.027893    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986171    5.994043   18.051203    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994513    4.010895   19.916062    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998887    0.000062   10.019835    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982309    2.006043   10.024370    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999726    2.015820   11.984179    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983095    0.010230   11.952397    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.999247    0.036484   13.972348    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982425    2.045653   13.995283    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002933    2.055259   16.022911    ( 0.0000,  0.0000,  0.0000)
  28 Au     1.003627    0.015930   16.063665    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.998696   -0.000949   18.087884    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.989478    2.027870   18.016047    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997934    4.010506   10.023409    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982527    6.016055   10.019559    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999773    6.005997   11.955852    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983586    4.000734   11.985172    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995404    3.984248   14.006689    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982375    5.962197   13.992811    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002457    5.967001   16.049320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983558    3.999059   16.044473    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.994973    4.010553   18.028858    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.989666    5.993912   18.021271    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 11:55:49  -136.148730  -1.01
iter:   2 11:56:44  -218.524075  -0.74  -1.60
iter:   3 11:57:36  -127.805694  -1.41  -1.22
iter:   4 11:58:34  -119.633951  -1.82  -1.80
iter:   5 11:59:32  -118.574327  -2.41  -2.05
iter:   6 12:00:32  -118.907468  -2.71  -2.16
iter:   7 12:01:31  -117.758766  -2.79  -2.09
iter:   8 12:02:30  -117.531749  -3.29  -2.38
iter:   9 12:03:28  -117.514271c -3.54  -2.65
iter:  10 12:04:27  -117.488993c -3.81  -2.70
iter:  11 12:05:25  -117.484528c -4.20  -2.85
iter:  12 12:06:24  -117.478955c -4.42  -2.94
iter:  13 12:07:23  -117.586753c -4.28  -3.02
iter:  14 12:08:21  -117.477120c -4.10  -2.65
iter:  15 12:09:19  -117.477213c -4.85  -3.24
iter:  16 12:10:17  -117.476325c -5.18  -3.31
iter:  17 12:11:15  -117.476350c -4.71  -3.41
iter:  18 12:12:16  -117.476210c -5.31  -3.58
iter:  19 12:13:15  -117.476042c -5.81  -3.65
iter:  20 12:14:13  -117.474880c -5.67  -3.73
iter:  21 12:15:13  -117.475233c -6.16  -3.77
iter:  22 12:16:12  -117.475152c -6.31  -4.06c
iter:  23 12:17:10  -117.474949c -6.68  -4.14c
iter:  24 12:18:10  -117.475101c -6.58  -4.25c
iter:  25 12:19:11  -117.475025c -6.97  -4.32c
iter:  26 12:20:09  -117.475124c -7.17  -4.62c
iter:  27 12:21:09  -117.474952c -7.40  -4.55c
iter:  28 12:22:09  -117.474987c -7.63c -4.65c

Converged after 28 iterations.

Dipole moment: (-3.590203, -5.526650, 0.170959) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -183.290996
Potential:       +7.517821
External:        +0.000000
XC:             +62.794796
Entropy (-ST):   -2.361981
Local:           -3.315618
--------------------------
Free energy:   -118.655978
Extrapolated:  -117.474987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.28335    1.43280
  0   309     -0.24777    1.27794
  0   310     -0.21958    1.14351
  0   311     -0.19225    1.00783

  1   308     -0.24494    1.26483
  1   309     -0.22582    1.17392
  1   310     -0.19742    1.03368
  1   311     -0.18856    0.98939


Fermi level: -0.19068

No gap

Forces in eV/Ang:
  0 Pd    0.00409    0.03168   -0.02415
  1 Pd    0.00277    0.04015    0.00268
  2 Pd   -0.00354    0.06309   -0.10418
  3 Pd   -0.00662   -0.02913   -0.03000
  4 Au    0.01192   -0.07691   -0.02736
  5 Pd   -0.00306    0.02489   -0.03381
  6 Pd    0.01406    0.08212    0.02893
  7 Au    0.10810   -0.04494   -0.04598
  8 Pd    0.01516    0.01818    0.19785
  9 Pd   -0.00385   -0.04082    0.10848
 10 Pd    0.00176   -0.03764    0.00301
 11 Pd    0.00114   -0.03685   -0.01869
 12 Pd   -0.00276    0.00357   -0.02741
 13 Pd   -0.00788   -0.03664   -0.13774
 14 Pd   -0.00703   -0.05882   -0.04457
 15 Au   -0.00358    0.13350    0.00933
 16 Pd    0.01764   -0.01867   -0.03591
 17 Pd   -0.03332   -0.02309    0.09594
 18 Pd   -0.11708   -0.02910    0.10650
 19 Pd   -0.00609    0.06259    0.09507
 20 Pd    0.00958   -0.00923   -0.48934
 21 Pd   -0.00410    0.03131   -0.01782
 22 Pd   -0.00210    0.05111    0.00734
 23 Pd    0.00394    0.06892   -0.11014
 24 Pd    0.00615   -0.03207   -0.04140
 25 Au   -0.01438   -0.07915    0.11140
 26 Pd    0.00168    0.05380   -0.03333
 27 Pd   -0.01136   -0.06190    0.08285
 28 Au   -0.11014   -0.05743   -0.12066
 29 Au   -0.00238    0.00766    0.29765
 30 Pd   -0.00016    0.14855    0.11891
 31 Pd   -0.00122   -0.03779    0.00195
 32 Pd   -0.00055   -0.04488   -0.01862
 33 Pd    0.00315   -0.00069   -0.03188
 34 Pd    0.00767   -0.03649   -0.11341
 35 Pd    0.00625   -0.05231   -0.11432
 36 Au    0.00322    0.09211    0.01640
 37 Pd   -0.01526    0.10241    0.02006
 38 Pd    0.03142   -0.00967    0.11933
 39 Pd    0.11459   -0.03029    0.11425
 40 Pd    0.00222   -0.13171    0.10603

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988950    0.003551   10.018832    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994539    2.010702   10.026899    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987263    2.023803   11.970008    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992523    0.008538   11.944808    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.989309    0.031628   13.967954    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993773    2.055097   13.989161    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985461    2.053298   16.039392    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.980565    0.013565   16.071229    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.993549    0.002176   18.048649    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.984998    2.024429   18.061094    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989826    4.006426   10.027129    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994124    6.011618   10.019682    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987333    6.005420   11.947062    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991895    3.995247   11.962056    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991410    3.974062   14.006885    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993731    5.968976   13.990666    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986429    5.977137   16.061781    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.988821    3.995800   16.040608    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.979897    4.007413   18.040450    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984601    5.998334   18.065272    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.995679    4.009869   19.848444    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998406    0.003547   10.020222    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982022    2.011791   10.028093    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000237    2.024712   11.969408    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983818    0.007889   11.941469    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.997667    0.032045   13.980123    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982571    2.056425   13.989718    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002127    2.054326   16.032897    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.993883    0.011451   16.055908    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.998384   -0.000211   18.128833    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.990261    2.047046   18.028570    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997658    4.006262   10.026419    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982438    6.011036   10.019824    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000202    6.004686   11.946394    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984536    3.995468   11.970155    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995657    3.975259   13.993488    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982687    5.965968   13.992476    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001161    5.972489   16.055483    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.987144    3.996574   16.061084    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.007209    4.007148   18.042392    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.990737    5.976605   18.032986    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 12:23:35  -121.081527  -1.97
iter:   2 12:24:34  -150.926584  -1.45  -1.96
iter:   3 12:25:33  -120.090529  -1.98  -1.50
iter:   4 12:26:33  -117.716617  -2.46  -2.12
iter:   5 12:27:33  -117.607856  -3.33  -2.56
iter:   6 12:28:32  -117.626047c -3.77  -2.69
iter:   7 12:29:31  -117.542585c -4.02  -2.66
iter:   8 12:30:31  -117.532215c -4.48  -2.97
iter:   9 12:31:30  -117.528904c -4.48  -3.14
iter:  10 12:32:28  -117.527655c -4.91  -3.32
iter:  11 12:33:29  -117.526761c -5.24  -3.44
iter:  12 12:34:28  -117.527558c -5.27  -3.50
iter:  13 12:35:27  -117.528123c -5.39  -3.61
iter:  14 12:36:27  -117.526631c -5.59  -3.35
iter:  15 12:37:25  -117.526517c -5.80  -3.79
iter:  16 12:38:23  -117.526438c -6.08  -3.90
iter:  17 12:39:23  -117.526587c -5.98  -3.98
iter:  18 12:40:23  -117.526244c -6.21  -4.04c
iter:  19 12:41:20  -117.526464c -6.86  -4.24c
iter:  20 12:42:20  -117.526098c -6.93  -4.19c
iter:  21 12:43:19  -117.526171c -6.68  -4.25c
iter:  22 12:44:17  -117.526197c -7.11  -4.50c
iter:  23 12:45:18  -117.526209c -7.55c -4.58c

Converged after 23 iterations.

Dipole moment: (-3.561725, -5.025524, 0.160574) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -185.322722
Potential:       +9.149488
External:        +0.000000
XC:             +63.158534
Entropy (-ST):   -2.366221
Local:           -3.328399
--------------------------
Free energy:   -118.709319
Extrapolated:  -117.526209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.28792    1.43406
  0   309     -0.24634    1.25148
  0   310     -0.22443    1.14637
  0   311     -0.19774    1.01398

  1   308     -0.25114    1.27382
  1   309     -0.23285    1.18730
  1   310     -0.20327    1.04161
  1   311     -0.19260    0.98830


Fermi level: -0.19494

No gap

Forces in eV/Ang:
  0 Pd    0.00317    0.02173   -0.05108
  1 Pd    0.00091   -0.00328   -0.07067
  2 Pd   -0.00025   -0.03797    0.00269
  3 Pd    0.01996    0.00203    0.02766
  4 Au   -0.00075    0.02628    0.01581
  5 Pd    0.00305   -0.04664   -0.01768
  6 Pd   -0.00142   -0.10112    0.02028
  7 Au    0.00310    0.01518    0.04272
  8 Pd   -0.03515    0.01797    0.02849
  9 Pd   -0.00236   -0.17740   -0.04263
 10 Pd   -0.00296   -0.00287   -0.07927
 11 Pd    0.00035   -0.01841   -0.05360
 12 Pd   -0.00021   -0.01427    0.02649
 13 Pd   -0.00977    0.05501    0.01220
 14 Pd    0.00287    0.05018   -0.04636
 15 Au    0.00285   -0.01945   -0.01298
 16 Pd    0.00735    0.04313   -0.00141
 17 Pd    0.03296    0.03090    0.05174
 18 Pd   -0.12736    0.00224    0.03541
 19 Pd   -0.00608    0.15701   -0.05067
 20 Pd    0.00578   -0.00115   -0.05852
 21 Pd   -0.00288    0.02105   -0.03988
 22 Pd   -0.00043    0.00974   -0.06769
 23 Pd    0.00013   -0.06740    0.01738
 24 Pd   -0.02020   -0.00204    0.03392
 25 Au   -0.00198    0.02321   -0.02751
 26 Pd   -0.00373   -0.04101   -0.01249
 27 Pd   -0.00249   -0.05739    0.06700
 28 Au    0.00223    0.01930    0.08467
 29 Au    0.04920    0.00947    0.15812
 30 Pd   -0.00374   -0.01935    0.07123
 31 Pd    0.00326   -0.00199   -0.07978
 32 Pd    0.00004   -0.02999   -0.05448
 33 Pd    0.00040    0.00942    0.03602
 34 Pd    0.00974    0.05491    0.00462
 35 Pd   -0.00456    0.04709   -0.01716
 36 Au   -0.00303   -0.02321   -0.01197
 37 Pd   -0.01054    0.02011    0.04286
 38 Pd   -0.03425    0.03717   -0.02475
 39 Pd    0.13456   -0.00052   -0.00559
 40 Pd   -0.00079   -0.00767    0.06127

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989434    0.006896   10.013466    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994749    2.011590   10.020421    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987104    2.022048   11.966075    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994499    0.008417   11.944338    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.989576    0.034022   13.967053    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994037    2.052851   13.985380    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985533    2.046420   16.043396    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.983027    0.014720   16.077265    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990308    0.004706   18.057973    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.984248    2.004765   18.060920    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989618    4.004961   10.019724    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994212    6.008454   10.014215    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987200    6.003445   11.946631    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990542    3.999662   11.957964    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991694    3.976426   14.000487    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993959    5.968039   13.988554    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987599    5.979627   16.062788    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991387    3.997931   16.049809    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.962577    4.006770   18.047867    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.983368    6.016349   18.064067    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.996647    4.009464   19.821589    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.997955    0.006809   10.016310    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.981888    2.014434   10.022113    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000402    2.019910   11.966912    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981800    0.007217   11.941250    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.997022    0.034064   13.978500    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982195    2.055585   13.986546    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001706    2.048683   16.043096    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.991866    0.012651   16.063983    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.003700    0.001013   18.158558    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.990187    2.050542   18.039696    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997920    4.004883   10.018898    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982414    6.006371   10.014268    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000376    6.005174   11.946869    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985880    3.999886   11.966210    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995155    3.977502   13.987939    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982431    5.963441   13.990735    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999713    5.975280   16.062477    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984367    3.999766   16.063395    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.025248    4.006160   18.045584    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.991069    5.970646   18.042894    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 12:46:47  -118.023084  -2.55
iter:   2 12:47:47  -117.922993  -2.61  -2.36
iter:   3 12:48:47  -118.235710  -3.20  -2.48
iter:   4 12:49:47  -117.564248  -3.70  -2.28
iter:   5 12:50:45  -117.554019  -4.53  -3.03
iter:   6 12:51:45  -117.550258c -4.59  -3.25
iter:   7 12:52:44  -117.549144c -4.99  -3.39
iter:   8 12:53:43  -117.548559c -5.24  -3.53
iter:   9 12:54:44  -117.548084c -5.47  -3.64
iter:  10 12:55:45  -117.552031c -5.68  -3.65
iter:  11 12:56:44  -117.548505c -5.74  -3.46
iter:  12 12:57:46  -117.548554c -6.06  -3.98
iter:  13 12:58:47  -117.548559c -6.33  -4.07c
iter:  14 12:59:47  -117.548431c -6.42  -4.19c
iter:  15 13:00:39  -117.548382c -6.47  -4.34c
iter:  16 13:01:33  -117.548080c -6.68  -4.43c
iter:  17 13:02:33  -117.548280c -6.83  -3.90
iter:  18 13:03:35  -117.548277c -7.64c -4.63c

Converged after 18 iterations.

Dipole moment: (-3.429447, -5.764874, 0.152320) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -188.413133
Potential:      +11.720121
External:        +0.000000
XC:             +63.640600
Entropy (-ST):   -2.364282
Local:           -3.313724
--------------------------
Free energy:   -118.730417
Extrapolated:  -117.548277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.29534    1.43886
  0   309     -0.25280    1.25253
  0   310     -0.23071    1.14658
  0   311     -0.20389    1.01352

  1   308     -0.25896    1.28114
  1   309     -0.24181    1.20040
  1   310     -0.21119    1.05002
  1   311     -0.19885    0.98834


Fermi level: -0.20118

No gap

Forces in eV/Ang:
  0 Pd   -0.00100   -0.00225   -0.03183
  1 Pd    0.00193   -0.00403   -0.05527
  2 Pd    0.00001   -0.02124   -0.00285
  3 Pd   -0.00400   -0.01134   -0.00289
  4 Au   -0.01102   -0.00310    0.03308
  5 Pd    0.00420   -0.00375    0.01525
  6 Pd   -0.01602   -0.02602   -0.00361
  7 Au    0.00893   -0.00797   -0.01366
  8 Pd   -0.05242    0.00061    0.01414
  9 Pd   -0.00644   -0.06716   -0.01534
 10 Pd   -0.00002    0.00111   -0.07045
 11 Pd    0.00108    0.00543   -0.04430
 12 Pd   -0.00039    0.02533   -0.00885
 13 Pd    0.00676    0.00710    0.00023
 14 Pd    0.00893    0.00502    0.01665
 15 Au    0.00438    0.00029    0.02596
 16 Pd   -0.01482    0.03511   -0.00144
 17 Pd    0.00705   -0.00101    0.04501
 18 Pd   -0.03560   -0.00035   -0.00710
 19 Pd   -0.00966    0.07484   -0.02561
 20 Pd    0.00891   -0.00149   -0.00453
 21 Pd    0.00143   -0.00279   -0.03943
 22 Pd   -0.00174   -0.00131   -0.05391
 23 Pd   -0.00015   -0.00877    0.00148
 24 Pd    0.00310   -0.01302    0.00062
 25 Au    0.01146   -0.00257    0.01526
 26 Pd   -0.00640   -0.01634    0.01644
 27 Pd    0.01085   -0.02485    0.01745
 28 Au   -0.00697   -0.00713    0.06945
 29 Au    0.06350   -0.00610    0.08869
 30 Pd    0.00392   -0.04744    0.05095
 31 Pd    0.00029    0.00079   -0.05638
 32 Pd   -0.00088    0.00051   -0.04483
 33 Pd    0.00038    0.01348   -0.00586
 34 Pd   -0.00708    0.00767   -0.00130
 35 Pd   -0.00896    0.00336    0.02882
 36 Au   -0.00645    0.02206    0.02676
 37 Pd    0.00954    0.03690    0.02011
 38 Pd   -0.00716   -0.00204   -0.07239
 39 Pd    0.04032    0.00066   -0.00580
 40 Pd    0.00524    0.04342    0.04133

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989532    0.008346   10.006316    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995208    2.011947   10.009554    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.986971    2.019198   11.961745    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994492    0.006344   11.941669    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988056    0.034260   13.970639    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994793    2.053010   13.985387    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983039    2.041824   16.045360    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.986548    0.013621   16.078213    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.980765    0.006093   18.067282    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982615    1.986013   18.060818    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989599    4.003952   10.006007    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994451    6.007499   10.005069    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987025    6.006600   11.943090    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990976    4.001646   11.953419    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.993266    3.976411   14.000033    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994722    5.968243   13.991590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985805    5.985084   16.063672    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992974    3.997886   16.062722    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.948190    4.005982   18.051504    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980976    6.036037   18.061806    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.998672    4.008911   19.799109    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.997941    0.008133   10.008597    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.981503    2.016099   10.011757    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000524    2.018027   11.963759    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981634    0.004596   11.939016    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.998427    0.034225   13.981045    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981014    2.054640   13.987008    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003255    2.042869   16.051485    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.988762    0.011484   16.077998    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.016168    0.000583   18.191544    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.991000    2.047182   18.054179    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998014    4.003849   10.007419    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982244    6.003898   10.005005    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000577    6.007264   11.944096    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985387    4.001974   11.962009    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.993478    3.977284   13.988533    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.981311    5.965976   13.994189    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000569    5.982638   16.069818    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982642    4.000164   16.055163    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.040655    4.005379   18.047944    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.992302    5.972659   18.055265    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 13:05:00  -118.517046  -2.47
iter:   2 13:06:03  -129.312284  -2.00  -2.21
iter:   3 13:07:04  -118.179276  -2.36  -1.75
iter:   4 13:08:05  -117.649632  -3.04  -2.39
iter:   5 13:09:05  -117.602346  -3.69  -2.74
iter:   6 13:10:05  -117.595974c -4.39  -2.81
iter:   7 13:11:05  -117.579847c -4.73  -2.94
iter:   8 13:12:05  -117.562064c -4.52  -3.07
iter:   9 13:13:02  -117.561538c -5.18  -3.50
iter:  10 13:14:00  -117.562195c -5.84  -3.62
iter:  11 13:15:00  -117.561055c -5.85  -3.65
iter:  12 13:15:56  -117.562221c -5.44  -3.70
iter:  13 13:16:54  -117.561772c -6.22  -3.83
iter:  14 13:17:55  -117.561553c -6.45  -4.01c
iter:  15 13:18:52  -117.561140c -6.23  -4.11c
iter:  16 13:19:50  -117.561088c -6.88  -4.45c
iter:  17 13:20:50  -117.561452c -7.11  -4.52c
iter:  18 13:21:47  -117.561169c -7.35  -4.22c
iter:  19 13:22:44  -117.561172c -7.58c -4.67c

Converged after 19 iterations.

Dipole moment: (-3.191822, -5.630526, 0.143829) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -192.023779
Potential:      +14.708137
External:        +0.000000
XC:             +64.255446
Entropy (-ST):   -2.361842
Local:           -3.320054
--------------------------
Free energy:   -118.742093
Extrapolated:  -117.561172

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.30255    1.44313
  0   309     -0.26070    1.26072
  0   310     -0.23740    1.14923
  0   311     -0.21006    1.01365

  1   308     -0.26765    1.29277
  1   309     -0.25073    1.21366
  1   310     -0.21985    1.06255
  1   311     -0.20576    0.99219


Fermi level: -0.20733

No gap

Forces in eV/Ang:
  0 Pd   -0.00349   -0.00750   -0.01877
  1 Pd    0.00127   -0.00627   -0.01694
  2 Pd    0.00031    0.00384   -0.00472
  3 Pd   -0.00289    0.00270   -0.00847
  4 Au   -0.00953    0.00358    0.01150
  5 Pd    0.00114    0.00134    0.02085
  6 Pd   -0.01041    0.00597    0.00155
  7 Au    0.00534    0.00846    0.00119
  8 Pd   -0.01668   -0.00334    0.00380
  9 Pd    0.00213   -0.00388    0.00266
 10 Pd    0.00170    0.00530   -0.01638
 11 Pd    0.00085    0.00979   -0.02123
 12 Pd    0.00144   -0.00315   -0.01379
 13 Pd   -0.00140   -0.00438   -0.00500
 14 Pd    0.00902    0.00366    0.01847
 15 Au    0.00220   -0.01769    0.01652
 16 Pd   -0.01321   -0.00438    0.01529
 17 Pd   -0.00334   -0.00230    0.02994
 18 Pd    0.01927    0.00335   -0.03989
 19 Pd   -0.00182    0.00133    0.00768
 20 Pd    0.00671    0.00587    0.01122
 21 Pd    0.00366   -0.00782   -0.02064
 22 Pd   -0.00129   -0.01028   -0.01622
 23 Pd   -0.00149    0.00567   -0.00871
 24 Pd    0.00314    0.00662   -0.01812
 25 Au    0.00916    0.00575   -0.00005
 26 Pd   -0.00244   -0.01614    0.00369
 27 Pd    0.00803   -0.00542    0.00962
 28 Au   -0.01328    0.00674    0.01735
 29 Au    0.01731   -0.00536    0.02893
 30 Pd    0.00433   -0.02059    0.01961
 31 Pd   -0.00131    0.00498   -0.01565
 32 Pd   -0.00079    0.01052   -0.02202
 33 Pd   -0.00268   -0.00472   -0.01710
 34 Pd    0.00156   -0.00317    0.00159
 35 Pd   -0.00964    0.00286    0.03417
 36 Au   -0.00396    0.00771   -0.00363
 37 Pd    0.00983    0.00479    0.02553
 38 Pd    0.00338   -0.01110   -0.00646
 39 Pd   -0.00969    0.00606   -0.02129
 40 Pd    0.00602    0.02131    0.02162

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.956    20.956   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     97.942    97.942   1.3% ||
Hamiltonian:                                14.078     0.074   0.0% |
 Atomic:                                     1.931     1.148   0.0% |
  XC Correction:                             0.783     0.783   0.0% |
 Calculate atomic Hamiltonians:              8.456     8.456   0.1% |
 Communicate:                                0.024     0.024   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 3.543     3.543   0.0% |
LCAO initialization:                        83.865     0.396   0.0% |
 LCAO eigensolver:                           6.787     0.002   0.0% |
  Calculate projections:                     0.044     0.044   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.373     0.373   0.0% |
  Potential matrix:                          6.274     6.274   0.1% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                              75.309    75.309   1.0% |
 Set positions (LCAO WFS):                   1.373     0.253   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.806     0.806   0.0% |
  ST tci:                                    0.244     0.244   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.620     0.620   0.0% |
Redistribute:                                0.049     0.049   0.0% |
SCF-cycle:                                7054.022   389.939   5.3% |-|
 Davidson:                                5783.812  1086.088  14.9% |-----|
  Apply H:                                 558.095   544.190   7.4% |--|
   HMM T:                                   13.905    13.905   0.2% |
  Subspace diag:                           967.592     0.048   0.0% |
   calc_h_matrix:                          712.050   150.776   2.1% ||
    Apply H:                               561.274   545.689   7.5% |--|
     HMM T:                                 15.585    15.585   0.2% |
   diagonalize:                             19.291    19.291   0.3% |
   rotate_psi:                             236.202   236.202   3.2% ||
  calc. matrices:                         2060.876   921.565  12.6% |----|
   Apply H:                               1139.311  1108.704  15.2% |-----|
    HMM T:                                  30.606    30.606   0.4% |
  diagonalize:                             723.563   723.563   9.9% |---|
  rotate_psi:                              387.598   387.598   5.3% |-|
 Density:                                  550.206     0.010   0.0% |
  Atomic density matrices:                   1.913     1.913   0.0% |
  Mix:                                     227.052   227.052   3.1% ||
  Multipole moments:                         0.138     0.138   0.0% |
  Pseudo density:                          321.092   321.083   4.4% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              309.474     1.958   0.0% |
  Atomic:                                   61.062    43.590   0.6% |
   XC Correction:                           17.472    17.472   0.2% |
  Calculate atomic Hamiltonians:           167.286   167.286   2.3% ||
  Communicate:                               0.037     0.037   0.0% |
  Poisson:                                   1.217     1.217   0.0% |
  XC 3D grid:                               77.914    77.914   1.1% |
 Orthonormalize:                            20.590     0.004   0.0% |
  calc_s_matrix:                             2.985     2.985   0.0% |
  inverse-cholesky:                          0.583     0.583   0.0% |
  projections:                              12.300    12.300   0.2% |
  rotate_psi_s:                              4.718     4.718   0.1% |
Set symmetry:                                0.016     0.016   0.0% |
Other:                                      34.466    34.466   0.5% |
-------------------------------------------------------------------
Total:                                              7306.013 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:23:03 2023
