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

User:   lacmarco@node054.cluster
Date:   Mon Mar 27 11:00:33 2023
Arch:   x86_64
Pid:    87394
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: -8661686.411014

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: 183.82 MiB
  Calculator: 508.25 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: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 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: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |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 Au     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 11:02:10  -151.761320
iter:   2 11:02:48  -146.742105  -1.29  -1.21
iter:   3 11:03:30  -160.807249  -1.42  -1.25
iter:   4 11:04:12  -135.709498  -1.50  -1.20
iter:   5 11:04:55  -125.921840  -0.69  -1.33
iter:   6 11:05:36  -120.986018  -1.71  -1.67
iter:   7 11:06:15  -119.808522  -2.21  -1.77
iter:   8 11:06:54  -121.934216  -1.86  -1.83
iter:   9 11:07:36  -118.010859  -2.47  -1.86
iter:  10 11:08:17  -117.845466  -2.92  -2.05
iter:  11 11:08:55  -117.613883  -2.68  -2.07
iter:  12 11:09:37  -117.333790  -2.77  -2.19
iter:  13 11:10:17  -117.243500  -3.04  -2.29
iter:  14 11:10:57  -117.215940c -3.48  -2.42
iter:  15 11:11:36  -117.603639  -3.51  -2.55
iter:  16 11:12:18  -117.189794  -3.39  -2.31
iter:  17 11:12:57  -117.174486  -3.93  -2.78
iter:  18 11:13:39  -117.182126c -4.23  -3.00
iter:  19 11:14:26  -117.170367c -4.68  -3.01
iter:  20 11:15:06  -117.167745c -5.01  -3.26
iter:  21 11:15:45  -117.167341c -5.37  -3.46
iter:  22 11:16:32  -117.166826c -5.52  -3.57
iter:  23 11:17:17  -117.166982c -5.93  -3.48
iter:  24 11:18:02  -117.166753c -6.02  -3.65
iter:  25 11:18:48  -117.166907c -6.25  -3.80
iter:  26 11:19:35  -117.166805c -6.33  -3.99
iter:  27 11:20:23  -117.166791c -6.77  -4.19c
iter:  28 11:21:10  -117.167118c -7.02  -4.24c
iter:  29 11:21:55  -117.166856c -7.34  -4.24c
iter:  30 11:22:40  -117.166882c -7.14  -4.44c
iter:  31 11:23:27  -117.166856c -7.56c -4.62c

Converged after 31 iterations.

Dipole moment: (-4.001579, 0.136958, 0.012892) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -180.371109
Potential:       +7.742390
External:        +0.000000
XC:             +59.670469
Entropy (-ST):   -2.236728
Local:           -3.090243
--------------------------
Free energy:   -118.285220
Extrapolated:  -117.166856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.35161    1.41939
  0   307     -0.32436    1.30106
  0   308     -0.26904    1.03406
  0   309     -0.24583    0.91824

  1   306     -0.30501    1.21070
  1   307     -0.28244    1.10075
  1   308     -0.27372    1.05742
  1   309     -0.25422    0.95999


Fermi level: -0.26222

No gap

Forces in eV/Ang:
  0 Pd    0.00215    0.00042    0.18750
  1 Pd    0.00500    0.00006    0.24119
  2 Pd   -0.00255    0.11249   -0.20922
  3 Pd   -0.00355    0.10732   -0.51060
  4 Au    0.00081    0.36027   -0.36190
  5 Pd    0.00394    0.40610   -0.15088
  6 Pd   -0.04757    0.34391    0.15578
  7 Au   -0.21671    0.16287    0.56967
  8 Pd   -0.01353    0.00195    0.03383
  9 Pd   -0.07260    0.04923    0.13561
 10 Pd    0.00545   -0.00287    0.24248
 11 Pd    0.00294    0.00053    0.19405
 12 Pd   -0.00063   -0.11059   -0.49433
 13 Pd   -0.00799   -0.10252   -0.24799
 14 Pd    0.02180   -0.27242    0.01087
 15 Au    0.00411   -0.54414   -0.17862
 16 Pd   -0.04684   -0.32753    0.42454
 17 Pd   -0.00894   -0.11660    0.10651
 18 Pd   -0.11485   -0.00064   -0.05845
 19 Pd   -0.07245   -0.06586    0.18654
 20 Au    0.00599    0.00222   -0.57310
 21 Pd   -0.00181    0.00076    0.19332
 22 Pd   -0.00390    0.00446    0.23744
 23 Pd    0.00327    0.11445   -0.20792
 24 Pd    0.00376    0.10180   -0.53350
 25 Au   -0.00194    0.36671   -0.39392
 26 Pd   -0.00422    0.40304   -0.15562
 27 Pd    0.04658    0.50454    0.03763
 28 Au    0.21141    0.15983    0.48693
 29 Au    0.02297   -0.01042    0.64633
 30 Pd    0.07029    0.18303   -0.07136
 31 Pd   -0.00507   -0.00415    0.23742
 32 Pd   -0.00187   -0.00174    0.19116
 33 Pd    0.00156   -0.11235   -0.49513
 34 Pd    0.00877   -0.09939   -0.20142
 35 Pd   -0.02319   -0.26828   -0.04189
 36 Au   -0.00475   -0.54600   -0.18137
 37 Pd    0.04686   -0.49896    0.30670
 38 Pd    0.00587   -0.11601    0.29774
 39 Pd    0.12192   -0.00186   -0.05159
 40 Pd    0.07196   -0.18397   -0.01607

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au     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     2.988424    0.000042   10.018750    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994158    2.005454   10.024119    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987955    2.016697   11.984526    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993303    0.010732   11.954388    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988291    0.036027   13.974706    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994052    2.046058   13.995808    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983453    2.039839   16.031921    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.971986    0.016287   16.073310    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986857    0.000195   18.025175    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.986397    2.010371   18.035352    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988755    4.010608   10.024248    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993951    6.016396   10.019405    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988147    6.005284   11.956015    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992858    4.000644   11.980648    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990390    3.983654   14.011982    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994068    5.961930   13.993034    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983526    5.983591   16.058797    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992763    3.999236   16.026995    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.976724    4.010831   18.015947    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986413    6.009758   18.040445    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994256    4.011118   19.969929    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998925    0.000076   10.019332    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982372    2.005894   10.023744    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999432    2.016893   11.984656    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983138    0.010180   11.952098    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.998912    0.036671   13.971504    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982340    2.045752   13.995334    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003764    2.055902   16.020107    ( 0.0000,  0.0000,  0.0000)
  28 Au     1.003903    0.015983   16.065037    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.001403   -0.001042   18.086425    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.989791    2.023750   18.014656    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998599    4.010480   10.023742    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982575    6.016170   10.019116    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999262    6.005109   11.955935    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983639    4.000957   11.985306    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996787    3.984068   14.006707    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982286    5.961744   13.992759    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003792    5.966448   16.047014    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983349    3.999295   16.046118    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.011297    4.010710   18.016633    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.989958    5.997946   18.020184    ( 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 11:24:42  -137.545472  -1.06
iter:   2 11:25:34  -234.288381  -0.63  -1.57
iter:   3 11:26:26  -128.586781  -1.36  -1.17
iter:   4 11:27:16  -119.296606  -1.80  -1.80
iter:   5 11:28:06  -118.142008  -2.49  -2.09
iter:   6 11:28:57  -119.012273  -2.28  -2.27
iter:   7 11:29:49  -117.608240  -3.10  -2.10
iter:   8 11:30:42  -117.511305  -3.62  -2.52
iter:   9 11:31:33  -117.485987c -3.59  -2.68
iter:  10 11:32:25  -117.477338c -3.99  -2.80
iter:  11 11:33:18  -117.475307c -4.44  -2.90
iter:  12 11:34:10  -117.519357c -4.33  -2.98
iter:  13 11:35:03  -117.467468c -4.22  -2.72
iter:  14 11:35:55  -117.468725c -4.79  -3.23
iter:  15 11:36:49  -117.467040c -4.93  -3.25
iter:  16 11:37:42  -117.468076c -4.85  -3.49
iter:  17 11:38:34  -117.466523c -5.46  -3.57
iter:  18 11:39:27  -117.468620c -5.55  -3.68
iter:  19 11:40:21  -117.465934c -5.79  -3.56
iter:  20 11:41:11  -117.466190c -6.07  -3.75
iter:  21 11:42:04  -117.465873c -6.04  -4.03c
iter:  22 11:42:56  -117.465902c -6.55  -4.12c
iter:  23 11:43:51  -117.466131c -6.51  -4.21c
iter:  24 11:44:42  -117.466025c -6.95  -4.38c
iter:  25 11:45:34  -117.466570c -6.80  -4.36c
iter:  26 11:46:25  -117.466202c -7.26  -4.18c
iter:  27 11:47:16  -117.466304c -7.13  -4.50c
iter:  28 11:48:08  -117.466237c -7.32  -4.48c
iter:  29 11:49:01  -117.466128c -7.21  -4.65c
iter:  30 11:49:54  -117.466205c -7.79c -4.99c

Converged after 30 iterations.

Dipole moment: (-3.434378, -5.537432, 0.012429) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -185.002282
Potential:      +11.814636
External:        +0.000000
XC:             +59.929162
Entropy (-ST):   -2.270213
Local:           -3.072614
--------------------------
Free energy:   -118.601311
Extrapolated:  -117.466205

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33127    1.35059
  0   307     -0.30770    1.24326
  0   308     -0.26475    1.03349
  0   309     -0.24243    0.92205

  1   306     -0.30538    1.23232
  1   307     -0.27994    1.10900
  1   308     -0.26778    1.04859
  1   309     -0.23738    0.89701


Fermi level: -0.25805

No gap

Forces in eV/Ang:
  0 Pd    0.00360    0.03234   -0.02449
  1 Pd    0.00249    0.03661    0.00594
  2 Pd   -0.00349    0.06852   -0.10454
  3 Pd   -0.00610   -0.02847   -0.03508
  4 Au    0.01200   -0.08206   -0.02804
  5 Pd   -0.00456    0.02185   -0.03272
  6 Pd    0.01144    0.07537    0.00595
  7 Au    0.10916   -0.05444   -0.10596
  8 Pd   -0.03070    0.01993    0.19759
  9 Pd   -0.00753   -0.02173    0.11374
 10 Pd   -0.00120   -0.03731    0.00280
 11 Pd    0.00090   -0.03374   -0.01799
 12 Pd    0.00021   -0.00047   -0.02924
 13 Pd   -0.00800   -0.03632   -0.13459
 14 Pd   -0.00656   -0.05869   -0.04478
 15 Au   -0.00487    0.14127    0.01336
 16 Pd    0.01215   -0.00909   -0.06170
 17 Pd   -0.03426   -0.02536    0.11226
 18 Pd   -0.10236   -0.03041    0.09510
 19 Pd   -0.00884    0.04916    0.09681
 20 Au    0.00861   -0.00793   -0.25899
 21 Pd   -0.00328    0.03205   -0.01707
 22 Pd   -0.00178    0.04802    0.00569
 23 Pd    0.00388    0.07316   -0.11205
 24 Pd    0.00532   -0.03124   -0.04757
 25 Au   -0.01212   -0.08432    0.10746
 26 Pd    0.00287    0.04888   -0.04108
 27 Pd   -0.00931   -0.06499    0.06069
 28 Au   -0.11347   -0.05895   -0.15360
 29 Au    0.03724    0.00859    0.30117
 30 Pd    0.00241    0.10741    0.11924
 31 Pd    0.00155   -0.03743    0.00278
 32 Pd   -0.00039   -0.04257   -0.02018
 33 Pd    0.00004   -0.00383   -0.03459
 34 Pd    0.00798   -0.03756   -0.11831
 35 Pd    0.00556   -0.05178   -0.12050
 36 Au    0.00451    0.10077    0.00797
 37 Pd   -0.01029    0.10643   -0.00472
 38 Pd    0.03252   -0.00932    0.07507
 39 Pd    0.10855   -0.03172    0.09955
 40 Pd    0.00466   -0.09042    0.11082

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au     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     2.988819    0.003392   10.018144    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994466    2.009242   10.027211    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987568    2.024940   11.971564    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992635    0.008890   11.945512    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.989541    0.031241   13.968087    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993621    2.052491   13.990873    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984147    2.051169   16.034138    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.981051    0.012329   16.068204    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.983542    0.002276   18.045960    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.984873    2.008629   18.048510    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988687    4.006719   10.027028    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994074    6.012911   10.019538    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988162    6.004099   11.947911    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991948    3.995833   11.964179    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989935    3.974785   14.007462    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993607    5.970950   13.992581    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984302    5.979286   16.056778    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989128    3.995414   16.039700    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.964957    4.007680   18.025183    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984754    6.014166   18.052375    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.995208    4.010320   19.937251    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998567    0.003399   10.019554    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982148    2.010906   10.026773    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999867    2.025636   11.970930    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983726    0.007995   11.941696    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.997639    0.031718   13.978572    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982594    2.054949   13.989486    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003279    2.054364   16.026771    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.994338    0.011528   16.054153    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.005490   -0.000261   18.124217    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.990763    2.036741   18.026255    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998708    4.006567   10.026468    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982516    6.011749   10.018993    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999282    6.003558   11.947270    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984555    3.996050   11.970999    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997124    3.975956   13.993813    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982704    5.966557   13.991720    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003209    5.972329   16.049677    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.986773    3.997139   16.056942    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.023778    4.007410   18.026399    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.991180    5.986703   18.031482    ( 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 11:51:13  -121.107531  -2.17
iter:   2 11:52:07  -155.766858  -1.39  -1.95
iter:   3 11:53:00  -120.556234  -1.98  -1.47
iter:   4 11:53:54  -117.629260  -2.43  -2.08
iter:   5 11:54:47  -117.550133  -3.41  -2.67
iter:   6 11:55:40  -117.521836c -3.56  -2.81
iter:   7 11:56:33  -117.506227c -4.45  -2.98
iter:   8 11:57:26  -117.519078c -4.64  -3.22
iter:   9 11:58:19  -117.504093c -4.79  -3.02
iter:  10 11:59:11  -117.503017c -5.21  -3.38
iter:  11 12:00:05  -117.502073c -5.21  -3.50
iter:  12 12:00:59  -117.501104c -5.67  -3.69
iter:  13 12:01:52  -117.501335c -5.90  -3.66
iter:  14 12:02:44  -117.500860c -6.18  -3.85
iter:  15 12:03:36  -117.501783c -5.76  -3.78
iter:  16 12:04:27  -117.501276c -6.39  -3.92
iter:  17 12:05:17  -117.501153c -6.59  -4.13c
iter:  18 12:06:11  -117.501161c -6.62  -4.29c
iter:  19 12:07:03  -117.500913c -7.08  -4.42c
iter:  20 12:07:53  -117.500984c -7.48c -4.53c

Converged after 20 iterations.

Dipole moment: (-3.331289, -4.952000, 0.011090) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -186.770627
Potential:      +13.201878
External:        +0.000000
XC:             +60.306960
Entropy (-ST):   -2.274323
Local:           -3.102033
--------------------------
Free energy:   -118.638146
Extrapolated:  -117.500984

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32940    1.33853
  0   307     -0.30566    1.22959
  0   308     -0.26528    1.03184
  0   309     -0.24296    0.92042

  1   306     -0.30779    1.23963
  1   307     -0.28115    1.11076
  1   308     -0.26896    1.05021
  1   309     -0.23067    0.85973


Fermi level: -0.25891

No gap

Forces in eV/Ang:
  0 Pd    0.00274    0.02146   -0.05020
  1 Pd    0.00054   -0.00017   -0.06802
  2 Pd   -0.00002   -0.03714    0.00021
  3 Pd    0.01704   -0.00027    0.02579
  4 Au   -0.00389    0.02379   -0.00389
  5 Pd    0.00300   -0.03774   -0.02194
  6 Pd    0.00203   -0.09959    0.01396
  7 Au    0.00894    0.01586    0.05174
  8 Pd   -0.04487    0.01764    0.02032
  9 Pd   -0.00181   -0.12965   -0.00454
 10 Pd   -0.00218   -0.00453   -0.07977
 11 Pd   -0.00002   -0.01804   -0.05454
 12 Pd    0.00083   -0.01060    0.02524
 13 Pd   -0.01037    0.05320    0.00738
 14 Pd    0.01069    0.04861   -0.04546
 15 Au    0.00261   -0.02659   -0.01811
 16 Pd    0.00707    0.04196   -0.00681
 17 Pd    0.02834    0.03088    0.05928
 18 Pd   -0.07710    0.00168    0.06777
 19 Pd   -0.00517    0.11005   -0.01088
 20 Au    0.00920   -0.00005   -0.05508
 21 Pd   -0.00238    0.02080   -0.04006
 22 Pd   -0.00004    0.00993   -0.06792
 23 Pd   -0.00009   -0.06350    0.01419
 24 Pd   -0.01662   -0.00507    0.02898
 25 Au    0.00040    0.02100   -0.03700
 26 Pd   -0.00311   -0.04175   -0.02370
 27 Pd   -0.00571   -0.06254    0.06581
 28 Au   -0.00659    0.01707    0.05394
 29 Au    0.04931    0.00892    0.15705
 30 Pd   -0.00143   -0.02708    0.06155
 31 Pd    0.00264   -0.00377   -0.08036
 32 Pd    0.00035   -0.02759   -0.05503
 33 Pd   -0.00073    0.01038    0.03457
 34 Pd    0.01007    0.05330   -0.00204
 35 Pd   -0.01230    0.04619   -0.02589
 36 Au   -0.00237   -0.01915   -0.02767
 37 Pd   -0.01009    0.02299    0.04142
 38 Pd   -0.02950    0.03529   -0.03619
 39 Pd    0.08627   -0.00200    0.03162
 40 Pd    0.00180    0.00424    0.05583

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |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     2.989263    0.006939   10.012583    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994640    2.010509   10.020986    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987430    2.023739   11.966872    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994316    0.008395   11.944631    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.989529    0.032823   13.964862    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993817    2.051046   13.986508    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984540    2.044352   16.036691    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.984809    0.013009   16.073128    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977359    0.004966   18.055353    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.984043    1.993557   18.052673    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988427    4.004886   10.019380    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994118    6.009703   10.013751    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988260    6.002342   11.947253    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990463    4.000018   11.959044    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991013    3.976822   14.000840    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993748    5.970218   13.990127    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985289    5.982044   16.055961    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991060    3.997408   16.050829    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.952133    4.006797   18.035841    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.983503    6.027919   18.055485    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.996573    4.010048   19.919112    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998176    0.006864   10.015420    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982062    2.013730   10.020531    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000010    2.021649   11.967550    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982067    0.006836   11.940620    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.997248    0.032940   13.976231    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982324    2.053988   13.984607    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002543    2.047574   16.036479    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.990664    0.012169   16.057238    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.012448    0.000990   18.155650    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.991038    2.038388   18.036999    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999033    4.004808   10.018727    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982532    6.007148   10.013059    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999209    6.004028   11.947468    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.986009    4.000219   11.965608    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995823    3.977985   13.986463    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982573    5.965227   13.987991    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001948    5.976163   16.055689    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984634    4.000194   16.057000    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.037884    4.006062   18.033189    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.991905    5.983085   18.041564    ( 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 12:09:12  -118.323780  -2.59
iter:   2 12:10:05  -126.116378  -2.13  -2.27
iter:   3 12:11:00  -117.882419  -2.51  -1.81
iter:   4 12:11:55  -117.536464  -3.30  -2.49
iter:   5 12:12:49  -117.546301  -3.93  -3.02
iter:   6 12:13:43  -117.523123c -4.52  -2.92
iter:   7 12:14:38  -117.520362c -5.16  -3.27
iter:   8 12:15:33  -117.519601c -4.89  -3.43
iter:   9 12:16:27  -117.519270c -5.43  -3.60
iter:  10 12:17:20  -117.518760c -5.70  -3.75
iter:  11 12:18:14  -117.519553c -5.99  -3.68
iter:  12 12:19:08  -117.518621c -6.27  -3.92
iter:  13 12:20:01  -117.519035c -6.24  -3.93
iter:  14 12:20:53  -117.518716c -6.57  -4.15c
iter:  15 12:21:47  -117.518744c -6.63  -4.26c
iter:  16 12:22:41  -117.518772c -6.76  -4.42c
iter:  17 12:23:34  -117.518549c -7.43c -4.50c

Converged after 17 iterations.

Dipole moment: (-3.214658, -5.558296, 0.006717) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -190.509627
Potential:      +16.343177
External:        +0.000000
XC:             +60.874470
Entropy (-ST):   -2.273980
Local:           -3.089579
--------------------------
Free energy:   -118.655539
Extrapolated:  -117.518549

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33346    1.33722
  0   307     -0.30985    1.22874
  0   308     -0.26952    1.03121
  0   309     -0.24738    0.92072

  1   306     -0.31458    1.25104
  1   307     -0.28718    1.11897
  1   308     -0.27484    1.05776
  1   309     -0.22904    0.83050


Fermi level: -0.26327

No gap

Forces in eV/Ang:
  0 Pd   -0.00056   -0.00272   -0.02972
  1 Pd    0.00173   -0.00416   -0.05279
  2 Pd    0.00069   -0.02134   -0.00407
  3 Pd   -0.00301   -0.00806   -0.00923
  4 Au   -0.00412    0.00633    0.02230
  5 Pd    0.00556    0.00034    0.01465
  6 Pd   -0.01021   -0.02019    0.00653
  7 Au    0.00251   -0.00191    0.02924
  8 Pd   -0.04226   -0.00008   -0.00081
  9 Pd   -0.00614   -0.06203    0.00113
 10 Pd    0.00193    0.00307   -0.06910
 11 Pd    0.00102    0.00539   -0.04326
 12 Pd    0.00161    0.02036   -0.01893
 13 Pd    0.00554    0.00827   -0.00118
 14 Pd    0.01234    0.00585    0.01721
 15 Au    0.00551   -0.01549    0.02414
 16 Pd   -0.00887    0.02413    0.01634
 17 Pd    0.00927    0.00072    0.03710
 18 Pd   -0.02602    0.00218    0.00551
 19 Pd   -0.00865    0.06354   -0.00845
 20 Au    0.01174    0.00036   -0.00501
 21 Pd    0.00104   -0.00320   -0.03689
 22 Pd   -0.00165   -0.00428   -0.05190
 23 Pd   -0.00057   -0.01073    0.00024
 24 Pd    0.00235   -0.00826   -0.01142
 25 Au    0.00369    0.00699   -0.00248
 26 Pd   -0.00743   -0.01116    0.00729
 27 Pd    0.00501   -0.00879    0.02514
 28 Au   -0.00415   -0.00198    0.06446
 29 Au    0.04661   -0.00677    0.08426
 30 Pd    0.00714   -0.03619    0.03364
 31 Pd   -0.00145    0.00280   -0.05513
 32 Pd   -0.00089    0.00276   -0.04250
 33 Pd   -0.00136    0.01040   -0.01593
 34 Pd   -0.00625    0.00819   -0.00264
 35 Pd   -0.01166    0.00305    0.03345
 36 Au   -0.00764    0.00400    0.01491
 37 Pd    0.00398    0.01799    0.03537
 38 Pd   -0.00781   -0.00386   -0.05109
 39 Pd    0.02896    0.00295    0.00911
 40 Pd    0.00852    0.03315    0.02699

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |   Pd     Pd        Pd  |  
 |    |        Pd         |  
 |    PdPd      Pd Au     |  
 |    |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     2.989440    0.008689   10.005214    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995082    2.011200   10.010298    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987400    2.021610   11.961101    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994315    0.006440   11.940294    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.989114    0.033625   13.965616    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994751    2.052282   13.986014    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983082    2.041029   16.039453    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.988767    0.012113   16.079250    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.966830    0.006526   18.063922    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982252    1.976472   18.057731    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988642    4.003754   10.005248    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994342    6.008515   10.004147    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988578    6.004786   11.941534    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990598    4.001921   11.952737    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.993469    3.976388   14.000071    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994644    5.969079   13.993071    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984320    5.986083   16.058207    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992563    3.997360   16.064735    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.939665    4.006070   18.043219    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981081    6.045353   18.058215    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.999365    4.009813   19.902901    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998111    0.008494   10.007594    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.981690    2.015318   10.009972    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000074    2.020341   11.962865    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981945    0.004496   11.935455    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.997421    0.033673   13.976306    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.980999    2.054099   13.982424    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003020    2.043270   16.046292    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.986338    0.011126   16.067252    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.024223    0.000510   18.192055    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.992644    2.036018   18.049790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998938    4.003654   10.006940    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982371    6.004726   10.003465    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998951    6.005569   11.942474    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985743    4.002081   11.959488    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.993365    3.977248   13.986177    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.981305    5.966197   13.988700    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002014    5.981889   16.064985    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983248    4.000181   16.050990    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.051543    4.005245   18.039760    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.993990    5.984554   18.052909    ( 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 12:24:53  -118.647595  -2.43
iter:   2 12:25:48  -125.622214  -2.07  -2.18
iter:   3 12:26:41  -118.437268  -2.37  -1.82
iter:   4 12:27:32  -117.581107  -3.24  -2.31
iter:   5 12:28:24  -117.551836  -3.76  -2.84
iter:   6 12:29:17  -117.535154c -4.53  -2.95
iter:   7 12:30:19  -117.530404c -4.66  -3.20
iter:   8 12:31:18  -117.529489c -4.83  -3.37
iter:   9 12:32:12  -117.530326c -5.42  -3.53
iter:  10 12:33:03  -117.528913c -5.76  -3.60
iter:  11 12:33:55  -117.529229c -5.78  -3.58
iter:  12 12:34:48  -117.528893c -6.06  -3.86
iter:  13 12:35:40  -117.529040c -6.12  -3.93
iter:  14 12:36:34  -117.528804c -6.48  -4.18c
iter:  15 12:37:45  -117.528747c -6.43  -4.26c
iter:  16 12:38:55  -117.529165c -6.92  -4.39c
iter:  17 12:39:52  -117.528723c -7.15  -4.14c
iter:  18 12:40:47  -117.528732c -7.27  -4.50c
iter:  19 12:41:41  -117.528650c -7.11  -4.61c
iter:  20 12:42:36  -117.528682c -7.88c -4.72c

Converged after 20 iterations.

Dipole moment: (-3.032240, -5.541395, 0.000975) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -194.391102
Potential:      +19.555085
External:        +0.000000
XC:             +61.549840
Entropy (-ST):   -2.273557
Local:           -3.105727
--------------------------
Free energy:   -118.665461
Extrapolated:  -117.528682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33671    1.33502
  0   307     -0.31465    1.23375
  0   308     -0.27350    1.03244
  0   309     -0.25164    0.92327

  1   306     -0.32188    1.26766
  1   307     -0.29367    1.13249
  1   308     -0.28073    1.06847
  1   309     -0.22840    0.80931


Fermi level: -0.26701

No gap

Forces in eV/Ang:
  0 Pd   -0.00080   -0.00766   -0.01349
  1 Pd    0.00114   -0.00650   -0.01262
  2 Pd    0.00184    0.00194   -0.00309
  3 Pd   -0.00146    0.00401   -0.01044
  4 Au   -0.00396    0.00650    0.01690
  5 Pd    0.00176   -0.00450    0.02103
  6 Pd   -0.00775    0.00091    0.00644
  7 Au   -0.00311    0.01222    0.01147
  8 Pd   -0.00993   -0.00435   -0.01298
  9 Pd    0.00121   -0.00694    0.00954
 10 Pd    0.00223    0.00590   -0.01287
 11 Pd    0.00094    0.00994   -0.01743
 12 Pd    0.00194   -0.00451   -0.01298
 13 Pd   -0.00115   -0.00155   -0.00028
 14 Pd    0.00439    0.00764    0.01443
 15 Au    0.00329   -0.01756    0.01532
 16 Pd   -0.01118   -0.00470    0.02257
 17 Pd    0.00047   -0.00187    0.02147
 18 Pd    0.01837    0.00455   -0.03175
 19 Pd   -0.00246    0.00220    0.01476
 20 Au    0.00891    0.00516    0.01544
 21 Pd    0.00092   -0.00797   -0.01474
 22 Pd   -0.00108   -0.00924   -0.01197
 23 Pd   -0.00311    0.00195   -0.00763
 24 Pd    0.00169    0.00713   -0.01377
 25 Au    0.00234    0.00895   -0.00464
 26 Pd   -0.00268   -0.01556    0.00469
 27 Pd    0.00593    0.00292    0.01145
 28 Au   -0.00665    0.01062    0.02378
 29 Au    0.01361   -0.00524    0.01376
 30 Pd    0.00231   -0.01709    0.00131
 31 Pd   -0.00200    0.00574   -0.01157
 32 Pd   -0.00075    0.00969   -0.01640
 33 Pd   -0.00329   -0.00474   -0.01711
 34 Pd    0.00172   -0.00014    0.00352
 35 Pd   -0.00483    0.00633    0.03748
 36 Au   -0.00466   -0.00202   -0.00208
 37 Pd    0.00874   -0.00678    0.02967
 38 Pd   -0.00071   -0.00823   -0.00109
 39 Pd   -0.00779    0.00775   -0.01367
 40 Pd    0.00445    0.01614    0.00347

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.618    17.617   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     83.540    83.540   1.4% ||
Hamiltonian:                                10.084     0.069   0.0% |
 Atomic:                                     1.598     0.872   0.0% |
  XC Correction:                             0.726     0.726   0.0% |
 Calculate atomic Hamiltonians:              5.396     5.396   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.039     0.039   0.0% |
 XC 3D grid:                                 2.981     2.981   0.0% |
LCAO initialization:                        55.309     0.372   0.0% |
 LCAO eigensolver:                           5.152     0.001   0.0% |
  Calculate projections:                     0.028     0.028   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.333     0.333   0.0% |
  Potential matrix:                          4.718     4.718   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              48.548    48.548   0.8% |
 Set positions (LCAO WFS):                   1.237     0.290   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.656     0.656   0.0% |
  ST tci:                                    0.227     0.227   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.410     0.410   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                5945.271    59.097   1.0% |
 Davidson:                                5156.639   917.863  14.9% |-----|
  Apply H:                                 535.513   522.957   8.5% |--|
   HMM T:                                   12.556    12.556   0.2% |
  Subspace diag:                           882.275     0.038   0.0% |
   calc_h_matrix:                          662.006   126.251   2.1% ||
    Apply H:                               535.754   522.128   8.5% |--|
     HMM T:                                 13.626    13.626   0.2% |
   diagonalize:                             18.599    18.599   0.3% |
   rotate_psi:                             201.632   201.632   3.3% ||
  calc. matrices:                         1825.020   762.742  12.4% |----|
   Apply H:                               1062.278  1036.727  16.9% |------|
    HMM T:                                  25.550    25.550   0.4% |
  diagonalize:                             635.917   635.917  10.4% |---|
  rotate_psi:                              360.052   360.052   5.9% |-|
 Density:                                  462.210     0.008   0.0% |
  Atomic density matrices:                   2.981     2.981   0.0% |
  Mix:                                     178.325   178.325   2.9% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          280.793   280.786   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              250.748     1.691   0.0% |
  Atomic:                                   41.453    25.273   0.4% |
   XC Correction:                           16.180    16.180   0.3% |
  Calculate atomic Hamiltonians:           137.675   137.675   2.2% ||
  Communicate:                               0.102     0.102   0.0% |
  Poisson:                                   1.130     1.130   0.0% |
  XC 3D grid:                               68.696    68.696   1.1% |
 Orthonormalize:                            16.578     0.003   0.0% |
  calc_s_matrix:                             2.531     2.531   0.0% |
  inverse-cholesky:                          0.270     0.270   0.0% |
  projections:                               9.474     9.474   0.2% |
  rotate_psi_s:                              4.300     4.300   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      27.481    27.481   0.4% |
-------------------------------------------------------------------
Total:                                              6139.752 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 12:42:53 2023
