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

User:   lacmarco@node426.cluster
Date:   Mon Mar 27 11:14:48 2023
Arch:   x86_64
Pid:    1127
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: 182.29 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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Au Au     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdAu      |  
 |    |Au Pd     Pd Pd    |  
 | Au |    AuPd      Pd   |  
 |   Au        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 Pd     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 Au     2.988210    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
   7 Pd     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 Au     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 Au     2.988210    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  15 Pd     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 Au     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 Au     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 Pd     0.982762    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
  29 Pd     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 Au     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 11:17:16  -152.104345
iter:   2 11:18:11  -144.382803  -1.30  -1.21
iter:   3 11:19:10  -159.815851  -1.41  -1.26
iter:   4 11:20:11  -136.641422  -1.52  -1.20
iter:   5 11:21:13  -127.484533  -0.64  -1.32
iter:   6 11:22:16  -122.535946  -1.63  -1.68
iter:   7 11:23:19  -120.393577  -2.21  -1.79
iter:   8 11:24:21  -121.924066  -1.82  -1.83
iter:   9 11:25:24  -118.588415  -2.42  -1.86
iter:  10 11:26:27  -117.955108  -2.57  -1.98
iter:  11 11:27:29  -118.044133  -2.57  -2.04
iter:  12 11:28:31  -117.731915  -3.11  -2.14
iter:  13 11:29:32  -117.660213  -3.36  -2.22
iter:  14 11:30:33  -117.631363c -3.12  -2.28
iter:  15 11:31:33  -117.507618c -3.20  -2.40
iter:  16 11:32:34  -117.397895c -3.47  -2.45
iter:  17 11:33:36  -117.359873c -3.84  -2.74
iter:  18 11:34:36  -117.338678c -3.76  -2.80
iter:  19 11:35:38  -117.336154c -3.97  -2.99
iter:  20 11:36:39  -117.340773c -4.66  -3.12
iter:  21 11:37:41  -117.334057c -4.69  -3.03
iter:  22 11:38:41  -117.331574c -4.89  -3.28
iter:  23 11:39:43  -117.331073c -5.49  -3.53
iter:  24 11:40:44  -117.330732c -5.91  -3.63
iter:  25 11:41:45  -117.330572c -5.84  -3.70
iter:  26 11:42:46  -117.331235c -5.82  -3.75
iter:  27 11:43:48  -117.330644c -6.41  -3.80
iter:  28 11:44:49  -117.330974c -6.38  -3.82
iter:  29 11:45:52  -117.330894c -6.50  -3.98
iter:  30 11:46:54  -117.330811c -6.68  -4.17c
iter:  31 11:47:56  -117.330741c -6.85  -4.30c
iter:  32 11:48:58  -117.330673c -7.21  -4.41c
iter:  33 11:49:59  -117.330790c -7.64c -4.52c

Converged after 33 iterations.

Dipole moment: (-5.949079, -0.008920, 0.243571) |e|*Ang

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

Kinetic:       -187.033846
Potential:      +13.911854
External:        +0.000000
XC:             +60.002503
Entropy (-ST):   -2.289381
Local:           -3.066611
--------------------------
Free energy:   -118.475480
Extrapolated:  -117.330790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28638    1.37668
  0   307     -0.25245    1.22272
  0   308     -0.22725    1.10016
  0   309     -0.21967    1.06251

  1   306     -0.23740    1.15011
  1   307     -0.22691    1.09850
  1   308     -0.22384    1.08324
  1   309     -0.14276    0.68873


Fermi level: -0.20715

No gap

Forces in eV/Ang:
  0 Pd    0.29143   -0.00121    0.00464
  1 Pd    0.09668   -0.09236    0.22745
  2 Pd    0.28962   -0.16341    0.03164
  3 Pd   -0.12859   -0.00388   -0.16576
  4 Pd    0.26114    0.00149    0.04542
  5 Pd    0.13200    0.03692   -0.14004
  6 Au   -0.03117   -0.20688    0.27763
  7 Pd    0.00888   -0.12677    0.31439
  8 Pd    0.01809   -0.11719   -0.09151
  9 Pd    0.12343    0.04045    0.19971
 10 Au    0.24872    0.00490   -0.36442
 11 Pd    0.08395    0.08626    0.19883
 12 Pd    0.41015    0.14869   -0.07694
 13 Pd    0.27442    0.00533   -0.08330
 14 Au    0.18723   -0.00283   -0.14208
 15 Pd   -0.00250   -0.03659   -0.00569
 16 Pd    0.09611    0.17026    0.33851
 17 Pd    0.26228    0.12963    0.13429
 18 Pd    0.02155    0.12803    0.22380
 19 Pd   -0.00991   -0.04655    0.09229
 20 Pd    0.00823    0.00730   -1.14293
 21 Pd   -0.29396    0.00543   -0.01224
 22 Au   -0.13148    0.05714   -0.48858
 23 Pd   -0.29740    0.23203   -0.06754
 24 Au    0.16750    0.16582   -0.10580
 25 Au   -0.35134    0.17692    0.18684
 26 Pd   -0.13123    0.13274    0.04930
 27 Pd    0.03476    0.08421    0.19582
 28 Pd   -0.00341   -0.00390    0.35396
 29 Pd   -0.01227    0.00675   -0.22260
 30 Pd   -0.12381    0.02703   -0.09501
 31 Pd   -0.16280   -0.00203    0.12846
 32 Au   -0.12791   -0.05836   -0.52641
 33 Pd   -0.41730   -0.23930   -0.18122
 34 Pd   -0.26873   -0.12253    0.06460
 35 Pd   -0.16684   -0.14199    0.03887
 36 Au    0.00526   -0.18229    0.21720
 37 Pd   -0.08719   -0.07245    0.31968
 38 Pd   -0.25224    0.01345    0.45753
 39 Pd   -0.01773   -0.01107    0.09704
 40 Pd    0.00744   -0.02999   -0.20639

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.017353   -0.000121   10.000464    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003326    1.996212   10.022745    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.017172    1.989107   12.008612    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980799   -0.000388   11.988872    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.014324    0.000149   14.015438    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006857    2.009140   13.996892    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985093    1.984760   16.044106    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994546   -0.012677   16.047783    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990019   -0.011719   18.012641    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006000    2.009493   18.041762    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.013082    4.011386    9.963558    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002053    6.024970   10.019883    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.029225    6.031213   11.997754    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.021100    4.011428   11.997118    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.006933    4.010613   13.996687    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993408    6.012685   14.010327    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997820    6.033369   16.050194    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.019886    4.023859   16.029772    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990365    4.023699   18.044172    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992667    6.011689   18.031020    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994481    4.011626   19.912947    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.969709    0.000543    9.998776    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.969614    2.011162    9.951142    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.969366    2.028651   11.998694    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.999512    0.016582   11.994868    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.963972    0.017692   14.029580    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.969639    2.018722   14.015826    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002582    2.013869   16.035925    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982421   -0.000390   16.051740    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997879    0.000675   17.999531    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.970381    2.008151   18.012291    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.982826    4.010693   10.012846    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.969971    6.010508    9.947359    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.957376    5.992413   11.987326    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.955889    3.998643   12.011908    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.982422    3.996697   14.014783    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.983288    5.998115   14.032616    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.990386    6.009099   16.048311    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.957538    4.012241   16.062097    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.997333    4.009789   18.031495    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983506    6.013345   18.001152    ( 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 11:51:33  -136.998656  -1.27
iter:   2 11:52:35  -244.160229  -0.54  -1.57
iter:   3 11:53:37  -129.270505  -1.26  -1.15
iter:   4 11:54:40  -119.687430  -1.80  -1.81
iter:   5 11:55:42  -118.379069  -2.51  -2.18
iter:   6 11:56:44  -118.177561  -2.78  -2.33
iter:   7 11:57:48  -118.261017c -2.80  -2.31
iter:   8 11:58:51  -117.731706  -3.51  -2.26
iter:   9 11:59:52  -117.664418  -3.66  -2.63
iter:  10 12:00:55  -117.649065c -3.62  -2.74
iter:  11 12:01:56  -117.638583c -4.21  -2.93
iter:  12 12:02:59  -117.637577c -4.55  -3.04
iter:  13 12:04:01  -117.650356c -4.90  -3.07
iter:  14 12:05:04  -117.636035c -4.54  -3.01
iter:  15 12:06:05  -117.635689c -4.68  -3.19
iter:  16 12:07:09  -117.635581c -4.97  -3.32
iter:  17 12:08:13  -117.633976c -5.07  -3.47
iter:  18 12:09:17  -117.633970c -5.35  -3.74
iter:  19 12:10:21  -117.633488c -5.79  -3.84
iter:  20 12:11:25  -117.634497c -6.00  -3.88
iter:  21 12:12:29  -117.633661c -6.18  -3.84
iter:  22 12:13:33  -117.633702c -6.33  -4.20c
iter:  23 12:14:36  -117.633714c -6.78  -4.27c
iter:  24 12:15:40  -117.633717c -7.06  -4.35c
iter:  25 12:16:45  -117.633786c -6.92  -4.40c
iter:  26 12:17:49  -117.633609c -7.11  -4.58c
iter:  27 12:18:52  -117.633821c -7.45c -4.33c

Converged after 27 iterations.

Dipole moment: (-8.335741, -0.467563, 0.244000) |e|*Ang

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

Kinetic:       -191.880116
Potential:      +17.935402
External:        +0.000000
XC:             +60.540196
Entropy (-ST):   -2.299154
Local:           -3.079727
--------------------------
Free energy:   -118.783398
Extrapolated:  -117.633821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28195    1.33267
  0   307     -0.26472    1.25398
  0   308     -0.22762    1.07406
  0   309     -0.22204    1.04623

  1   306     -0.24785    1.17357
  1   307     -0.23425    1.10693
  1   308     -0.22294    1.05074
  1   309     -0.14974    0.69482


Fermi level: -0.21278

No gap

Forces in eV/Ang:
  0 Pd    0.09158    0.00451   -0.09391
  1 Pd    0.03900   -0.03600    0.01638
  2 Pd   -0.00269    0.06890   -0.07646
  3 Pd    0.06512    0.00128    0.02905
  4 Pd    0.03775   -0.01258    0.10362
  5 Pd   -0.04823    0.04527    0.11943
  6 Au    0.07311    0.11939    0.01985
  7 Pd    0.01513   -0.00766    0.18245
  8 Pd    0.03009   -0.06360    0.12944
  9 Pd    0.04995   -0.10614    0.04556
 10 Au    0.05781   -0.01071   -0.10669
 11 Pd    0.03332    0.03520   -0.05073
 12 Pd   -0.05491   -0.04318   -0.08992
 13 Pd   -0.06118   -0.00785   -0.05138
 14 Au    0.02172   -0.04843    0.09631
 15 Pd    0.03408   -0.00639    0.09796
 16 Pd    0.03739   -0.05469    0.04278
 17 Pd   -0.02974   -0.02273    0.06079
 18 Pd   -0.11196    0.02952    0.01708
 19 Pd    0.00512    0.10682    0.08323
 20 Pd    0.02095    0.01383   -0.57179
 21 Pd   -0.09126    0.00755    0.02970
 22 Au   -0.02935    0.04410   -0.23592
 23 Pd    0.03200   -0.07125   -0.05932
 24 Au   -0.10488   -0.06374   -0.01570
 25 Au    0.05719   -0.07087   -0.00761
 26 Pd   -0.00658    0.01843    0.08300
 27 Pd   -0.04327    0.01423    0.08265
 28 Pd   -0.06118   -0.02943   -0.02282
 29 Pd   -0.02281    0.01140   -0.02347
 30 Pd   -0.07258    0.01992    0.08097
 31 Pd   -0.06464   -0.01156   -0.07652
 32 Au   -0.02944   -0.02034   -0.16332
 33 Pd    0.07828    0.09589    0.03854
 34 Pd    0.05040    0.00479   -0.10777
 35 Pd   -0.03617    0.01026    0.11761
 36 Au   -0.06857    0.06039    0.01860
 37 Pd   -0.02162    0.01642    0.04627
 38 Pd    0.03286   -0.01698    0.13890
 39 Pd    0.10848   -0.00933    0.11577
 40 Pd   -0.00380   -0.01562    0.00881

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.034161    0.000400    9.989236    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.009941    1.990045   10.029221    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.022581    1.994178   12.000022    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.986103   -0.000310   11.989093    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.024042   -0.001339   14.028827    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.003656    2.015327   14.008516    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.993288    1.995056   16.051994    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996545   -0.016109   16.075997    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.994004   -0.021704   18.026431    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.014464    1.997499   18.051207    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.024973    4.010193    9.943486    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.007730    6.030920   10.017704    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.030724    6.028951   11.985392    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.019157    4.010587   11.989275    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.013256    4.004720   14.005483    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.997466    6.011191   14.022023    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.004230    6.030148   16.062051    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.021493    4.023685   16.039757    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.977296    4.029792   18.050660    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993088    6.023643   18.042878    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.997169    4.013437   19.821404    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.952891    0.001561   10.002114    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.963474    2.017608    9.913034    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.967337    2.024656   11.990207    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.990186    0.012181   11.990881    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.963912    0.012651   14.032361    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.966249    2.023571   14.026805    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998054    2.017251   16.049763    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.974979   -0.004015   16.055995    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.994887    0.002182   17.992296    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.959182    2.011087   18.020170    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.971812    4.009259   10.006166    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.963891    6.006901    9.917254    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.958552    5.999234   11.988385    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.956645    3.996795   12.000196    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.974760    3.995123   14.029728    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.975127    6.001786   14.039157    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.986055    6.009644   16.060216    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.956506    4.010461   16.087896    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.010058    4.008444   18.047370    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983195    6.010869   17.998129    ( 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 12:20:30  -126.706201  -1.81
iter:   2 12:21:34  -188.471204  -0.98  -1.76
iter:   3 12:24:32  -124.650557  -1.64  -1.31
iter:   4 12:25:40  -118.400289  -2.12  -1.95
iter:   5 12:26:50  -117.936203  -2.92  -2.42
iter:   6 12:28:00  -117.760798  -3.25  -2.58
iter:   7 12:29:08  -117.741557c -3.77  -2.75
iter:   8 12:30:16  -117.754373c -4.10  -2.87
iter:   9 12:31:25  -117.727721c -4.30  -2.78
iter:  10 12:32:34  -117.711815c -4.49  -2.98
iter:  11 12:33:44  -117.710618c -4.73  -3.25
iter:  12 12:34:53  -117.708991c -5.29  -3.35
iter:  13 12:36:01  -117.708253c -5.13  -3.44
iter:  14 12:37:11  -117.711711c -5.40  -3.54
iter:  15 12:38:20  -117.708441c -5.39  -3.52
iter:  16 12:39:28  -117.707893c -5.88  -3.52
iter:  17 12:40:38  -117.707620c -5.81  -3.70
iter:  18 12:41:48  -117.707927c -6.04  -3.86
iter:  19 12:42:57  -117.707872c -6.43  -4.06c
iter:  20 12:44:06  -117.707621c -6.62  -4.14c
iter:  21 12:45:14  -117.708095c -6.65  -4.18c
iter:  22 12:46:24  -117.707718c -6.54  -4.13c
iter:  23 12:47:33  -117.707739c -7.10  -4.41c
iter:  24 12:48:42  -117.707700c -7.31  -4.62c
iter:  25 12:49:45  -117.707759c -7.63c -4.72c

Converged after 25 iterations.

Dipole moment: (-9.180300, 0.673988, 0.237769) |e|*Ang

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

Kinetic:       -194.538095
Potential:      +20.082089
External:        +0.000000
XC:             +60.968959
Entropy (-ST):   -2.293579
Local:           -3.073922
--------------------------
Free energy:   -118.854549
Extrapolated:  -117.707759

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28390    1.31257
  0   307     -0.27232    1.25944
  0   308     -0.23296    1.06858
  0   309     -0.22957    1.05173

  1   306     -0.25596    1.18166
  1   307     -0.23899    1.09854
  1   308     -0.22865    1.04713
  1   309     -0.15735    0.70015


Fermi level: -0.21922

No gap

Forces in eV/Ang:
  0 Pd   -0.01153    0.01359   -0.02576
  1 Pd    0.00390   -0.00726   -0.04752
  2 Pd   -0.10601   -0.00372   -0.04869
  3 Pd   -0.01397   -0.00667    0.11236
  4 Pd   -0.02408   -0.00611    0.02456
  5 Pd    0.01852   -0.04140    0.05815
  6 Au   -0.01411   -0.01309    0.09139
  7 Pd   -0.01019    0.02550    0.02132
  8 Pd   -0.04043    0.00882    0.07860
  9 Pd   -0.00442   -0.15648   -0.05424
 10 Au    0.00878   -0.00370   -0.06990
 11 Pd    0.02060    0.00239   -0.05847
 12 Pd   -0.09891   -0.02841   -0.01348
 13 Pd   -0.03472    0.02691    0.01452
 14 Au   -0.08664    0.06763    0.01566
 15 Pd   -0.01280   -0.00391    0.03565
 16 Pd   -0.01636   -0.03723   -0.02873
 17 Pd   -0.02172   -0.00146    0.13056
 18 Pd   -0.14997   -0.00696   -0.06890
 19 Pd    0.01670    0.14534   -0.01672
 20 Pd    0.00655    0.01149   -0.07429
 21 Pd    0.01041   -0.00097   -0.02127
 22 Au    0.00558   -0.01639   -0.08192
 23 Pd    0.09187   -0.01707    0.02787
 24 Au    0.04640    0.01967   -0.08158
 25 Au   -0.00229    0.03333    0.03471
 26 Pd    0.01029   -0.00669    0.02121
 27 Pd   -0.02306   -0.01304    0.00098
 28 Pd    0.04544    0.03801   -0.00932
 29 Pd    0.03499   -0.00346    0.06977
 30 Pd    0.00117   -0.05056    0.06897
 31 Pd   -0.03052    0.01241   -0.05128
 32 Au   -0.00898    0.00426   -0.05738
 33 Pd    0.08550   -0.00636    0.02000
 34 Pd    0.04780    0.01408   -0.06114
 35 Pd    0.03309    0.01373    0.01956
 36 Au    0.05085   -0.05365   -0.00368
 37 Pd   -0.00046   -0.01836    0.01959
 38 Pd    0.03266    0.00796   -0.02552
 39 Pd    0.15621    0.01650   -0.01285
 40 Pd   -0.01239    0.04068    0.06070

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.039052    0.002168    9.983111    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.012775    1.986954   10.026600    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.013000    1.994156   11.992016    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985116   -0.001114   12.001693    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.025317   -0.002469   14.035689    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005782    2.012250   14.017853    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.993641    1.995076   16.066749    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995916   -0.014718   16.088075    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990333   -0.024046   18.039100    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.016958    1.975660   18.048424    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.030719    4.009452    9.927490    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.012243    6.033330   10.011243    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.021637    6.025788   11.979957    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.016057    4.013624   11.988400    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.005655    4.011230   14.008931    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.997017    6.010100   14.029458    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.004568    6.025790   16.063801    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.020852    4.024219   16.058955    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.955837    4.031361   18.045450    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995152    6.044098   18.044635    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.998736    4.015354   19.780881    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.947848    0.001752   10.000394    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.961706    2.017727    9.889960    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.976092    2.022871   11.990854    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.994204    0.014316   11.979370    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.961569    0.016320   14.038382    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.965796    2.024861   14.032632    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.994252    2.017095   16.054791    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.978396   -0.000455   16.058101    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.998207    0.002216   17.997414    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.955552    2.005966   18.030051    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.964195    4.010348    9.998933    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.960409    6.006090    9.899087    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.966713    5.998929   11.990020    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.961027    3.997268   11.990035    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.975679    3.995516   14.036375    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.979048    5.995271   14.041764    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.984312    6.007161   16.067679    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.958679    4.011012   16.094522    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.032197    4.009997   18.050712    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.981664    6.014910   18.003399    ( 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 12:51:23  -121.269335  -2.24
iter:   2 12:52:30  -156.826315  -1.37  -1.95
iter:   3 12:53:37  -121.334078  -1.98  -1.46
iter:   4 12:54:44  -117.868917  -2.43  -2.04
iter:   5 12:55:52  -117.772364  -3.33  -2.69
iter:   6 12:56:59  -117.758638c -3.95  -2.89
iter:   7 12:58:05  -117.746740c -4.37  -2.97
iter:   8 12:59:13  -117.761124c -4.49  -3.15
iter:   9 13:00:20  -117.740766c -4.67  -2.97
iter:  10 13:01:27  -117.739472c -5.04  -3.38
iter:  11 13:02:34  -117.738298c -5.39  -3.50
iter:  12 13:03:41  -117.738927c -5.84  -3.56
iter:  13 13:04:47  -117.737815c -5.41  -3.61
iter:  14 13:05:56  -117.739062c -5.71  -3.65
iter:  15 13:07:02  -117.737699c -6.15  -3.85
iter:  16 13:08:08  -117.737613c -6.18  -3.83
iter:  17 13:09:15  -117.737773c -6.18  -4.06c
iter:  18 13:10:24  -117.737571c -6.85  -4.16c
iter:  19 13:11:31  -117.737806c -6.90  -4.24c
iter:  20 13:12:39  -117.737540c -6.75  -4.23c
iter:  21 13:13:48  -117.737598c -7.49c -4.51c

Converged after 21 iterations.

Dipole moment: (-8.897897, 0.281387, 0.230254) |e|*Ang

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

Kinetic:       -196.765186
Potential:      +21.852986
External:        +0.000000
XC:             +61.396665
Entropy (-ST):   -2.285999
Local:           -3.079062
--------------------------
Free energy:   -118.880597
Extrapolated:  -117.737598

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28946    1.30521
  0   307     -0.27903    1.25720
  0   308     -0.24304    1.08297
  0   309     -0.23838    1.05980

  1   306     -0.26308    1.18133
  1   307     -0.24591    1.09724
  1   308     -0.23658    1.05081
  1   309     -0.16234    0.69021


Fermi level: -0.22640

No gap

Forces in eV/Ang:
  0 Pd   -0.00649   -0.00364   -0.00257
  1 Pd   -0.00170   -0.00436   -0.00085
  2 Pd   -0.03841    0.02211    0.00455
  3 Pd   -0.02537   -0.01185    0.03806
  4 Pd   -0.05186    0.01014   -0.01158
  5 Pd   -0.05122    0.03899    0.00502
  6 Au   -0.02461   -0.00990    0.00389
  7 Pd   -0.01826   -0.00336   -0.06469
  8 Pd   -0.05859   -0.00016    0.05678
  9 Pd   -0.00406   -0.05427   -0.00486
 10 Au   -0.00049    0.00168   -0.02980
 11 Pd   -0.00179    0.01012   -0.00063
 12 Pd   -0.04169   -0.00385   -0.02203
 13 Pd   -0.02204   -0.00565    0.03821
 14 Au    0.01534   -0.04775    0.00469
 15 Pd   -0.00574   -0.01549    0.00293
 16 Pd   -0.01985    0.01864   -0.00013
 17 Pd   -0.02687   -0.01004    0.07783
 18 Pd   -0.05613   -0.00128   -0.01591
 19 Pd   -0.00153    0.06585   -0.01363
 20 Pd   -0.00952   -0.00388    0.03625
 21 Pd    0.02405   -0.00209    0.00107
 22 Au   -0.00367   -0.00576   -0.02813
 23 Pd    0.04462    0.01599    0.01685
 24 Au    0.01720   -0.00527   -0.01582
 25 Au    0.06640   -0.02990    0.01195
 26 Pd    0.02866   -0.01612   -0.01032
 27 Pd    0.02346   -0.00276    0.00014
 28 Pd    0.02363    0.00122   -0.01656
 29 Pd    0.06419   -0.01031    0.07063
 30 Pd    0.00597   -0.05592    0.05578
 31 Pd   -0.00456    0.00031   -0.01008
 32 Au   -0.00117    0.00640   -0.01393
 33 Pd    0.04809   -0.00130    0.01772
 34 Pd    0.01735   -0.00440   -0.05631
 35 Pd    0.01255    0.00486   -0.01363
 36 Au   -0.01897    0.04475   -0.02240
 37 Pd    0.03244    0.01682   -0.02497
 38 Pd    0.00370   -0.01260   -0.07415
 39 Pd    0.07232    0.00250   -0.01801
 40 Pd   -0.00387    0.06349    0.05319

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.041010    0.002223    9.980484    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.013881    1.985015   10.026509    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.006093    1.996951   11.989960    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981528   -0.002892   12.009941    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.019921   -0.001541   14.036889    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.999824    2.016825   14.021468    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.990872    1.993879   16.072423    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993472   -0.015179   16.085110    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.981877   -0.025459   18.050617    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.017803    1.961829   18.047854    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.033379    4.009410    9.917316    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.013748    6.035802   10.009602    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.014497    6.024567   11.974773    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.012752    4.013728   11.992580    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.006160    4.006579   14.010673    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.996332    6.007624   14.032529    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.002584    6.027154   16.065542    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.017770    4.023315   16.075352    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.941782    4.032197   18.042648    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995544    6.059028   18.044125    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.998092    4.015500   19.767244    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.948129    0.001596   10.000179    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.960159    2.017438    9.876848    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.983720    2.024714   11.992685    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.997477    0.014359   11.973605    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.968844    0.013583   14.042173    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968974    2.023632   14.033591    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.996069    2.017024   16.057317    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982084    0.000539   16.057462    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.007353    0.000969   18.007285    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.954495    1.997409   18.040343    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.960556    4.010627    9.995479    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.958706    6.006400    9.889546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.974539    5.998525   11.992485    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.964042    3.996495   11.979345    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.976870    3.995900   14.037309    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.977312    5.999050   14.040346    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.987654    6.008524   16.067783    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.959228    4.009468   16.088932    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.048548    4.010679   18.050292    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.980721    6.024160   18.011279    ( 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 13:15:25  -118.055425  -2.68
iter:   2 13:16:31  -122.045263  -2.53  -2.49
iter:   3 13:17:37  -117.859946  -2.84  -1.93
iter:   4 13:18:42  -117.767222  -3.76  -2.76
iter:   5 13:19:50  -117.758713c -4.67  -3.08
iter:   6 13:20:56  -117.759375c -4.79  -3.21
iter:   7 13:22:01  -117.753212c -4.99  -3.23
iter:   8 13:23:08  -117.753033c -5.17  -3.47
iter:   9 13:24:15  -117.752001c -5.48  -3.62
iter:  10 13:25:20  -117.752619c -5.79  -3.70
iter:  11 13:26:26  -117.751897c -5.93  -3.82
iter:  12 13:27:32  -117.751938c -6.20  -3.88
iter:  13 13:28:38  -117.751850c -6.15  -4.04c
iter:  14 13:29:36  -117.751583c -6.71  -4.34c
iter:  15 13:30:34  -117.751836c -6.75  -4.28c
iter:  16 13:31:33  -117.751684c -7.33  -4.53c
iter:  17 13:32:32  -117.751788c -7.49c -4.58c

Converged after 17 iterations.

Dipole moment: (-8.373807, 0.545180, 0.226197) |e|*Ang

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

Kinetic:       -199.221921
Potential:      +23.937199
External:        +0.000000
XC:             +61.746610
Entropy (-ST):   -2.280324
Local:           -3.073514
--------------------------
Free energy:   -118.891950
Extrapolated:  -117.751788

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29469    1.30639
  0   307     -0.28326    1.25371
  0   308     -0.25182    1.10183
  0   309     -0.24439    1.06495

  1   306     -0.26775    1.17988
  1   307     -0.25292    1.10730
  1   308     -0.24213    1.05367
  1   309     -0.16464    0.67817


Fermi level: -0.23138

No gap

Forces in eV/Ang:
  0 Pd    0.00123    0.00292   -0.00926
  1 Pd   -0.00095   -0.00370    0.02122
  2 Pd   -0.00228    0.00980   -0.01898
  3 Pd    0.00327    0.00410    0.01950
  4 Pd   -0.02319    0.00481   -0.01682
  5 Pd    0.01586   -0.01277   -0.00027
  6 Au   -0.01545   -0.02038    0.00998
  7 Pd    0.00377    0.00454   -0.03984
  8 Pd   -0.03025    0.00757    0.03338
  9 Pd   -0.00002   -0.00945    0.01611
 10 Au    0.00639    0.00022   -0.01439
 11 Pd    0.00094    0.00342    0.02142
 12 Pd   -0.00422   -0.02007   -0.00543
 13 Pd    0.00198    0.00289   -0.00013
 14 Au   -0.00822    0.01566    0.00553
 15 Pd   -0.00943   -0.01261   -0.00194
 16 Pd   -0.02258    0.01256   -0.00108
 17 Pd   -0.00009    0.00278    0.04471
 18 Pd   -0.01197    0.00384    0.01861
 19 Pd    0.00320    0.00594    0.00518
 20 Pd   -0.00542   -0.00087    0.00712
 21 Pd    0.00929    0.00151    0.00663
 22 Au   -0.00111   -0.00508   -0.01443
 23 Pd   -0.00534    0.00060    0.01502
 24 Au   -0.00150    0.00776   -0.01715
 25 Au   -0.00658    0.02465   -0.01754
 26 Pd    0.00621   -0.00696   -0.01875
 27 Pd    0.01337   -0.01530   -0.00157
 28 Pd    0.00740    0.00167    0.00371
 29 Pd    0.02907   -0.00914    0.03129
 30 Pd    0.01250   -0.02563    0.03324
 31 Pd   -0.01039    0.00043    0.00045
 32 Au   -0.00057    0.00265   -0.01375
 33 Pd   -0.00666   -0.00812   -0.00663
 34 Pd    0.01336    0.00386   -0.02543
 35 Pd   -0.00112   -0.00456   -0.00401
 36 Au    0.02711   -0.01486   -0.02476
 37 Pd    0.01140    0.00617    0.00394
 38 Pd    0.00149    0.00525   -0.03460
 39 Pd    0.00648    0.00578    0.00383
 40 Pd   -0.00209    0.02465    0.02823

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.415    18.414   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.042    89.042   1.1% |
Hamiltonian:                                13.595     0.069   0.0% |
 Atomic:                                     2.871     1.956   0.0% |
  XC Correction:                             0.916     0.916   0.0% |
 Calculate atomic Hamiltonians:              7.039     7.039   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 3.563     3.563   0.0% |
LCAO initialization:                        84.232     0.408   0.0% |
 LCAO eigensolver:                           6.745     0.001   0.0% |
  Calculate projections:                     0.068     0.068   0.0% |
  DenseAtomicCorrection:                     0.050     0.050   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.379     0.379   0.0% |
  Potential matrix:                          6.211     6.211   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              75.360    75.360   0.9% |
 Set positions (LCAO WFS):                   1.719     0.419   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.866     0.866   0.0% |
  ST tci:                                    0.333     0.333   0.0% |
  mktci:                                     0.098     0.098   0.0% |
PWDescriptor:                                0.734     0.734   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                8034.452   498.769   6.0% |-|
 Davidson:                                6603.961  1469.262  17.7% |------|
  Apply H:                                 503.924   494.094   6.0% |-|
   HMM T:                                    9.830     9.830   0.1% |
  Subspace diag:                          1078.319     0.034   0.0% |
   calc_h_matrix:                          739.010   210.179   2.5% ||
    Apply H:                               528.832   518.075   6.3% |--|
     HMM T:                                 10.756    10.756   0.1% |
   diagonalize:                             21.406    21.406   0.3% |
   rotate_psi:                             317.868   317.868   3.8% |-|
  calc. matrices:                         2346.206  1331.114  16.1% |-----|
   Apply H:                               1015.092   995.085  12.0% |----|
    HMM T:                                  20.007    20.007   0.2% |
  diagonalize:                             548.431   548.431   6.6% |--|
  rotate_psi:                              657.820   657.820   7.9% |--|
 Density:                                  581.694     0.007   0.0% |
  Atomic density matrices:                   1.641     1.641   0.0% |
  Mix:                                     263.364   263.364   3.2% ||
  Multipole moments:                         0.130     0.130   0.0% |
  Pseudo density:                          316.551   316.544   3.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              325.289     1.524   0.0% |
  Atomic:                                   80.105    59.052   0.7% |
   XC Correction:                           21.053    21.053   0.3% |
  Calculate atomic Hamiltonians:           161.214   161.214   1.9% ||
  Communicate:                               0.305     0.305   0.0% |
  Poisson:                                   1.176     1.176   0.0% |
  XC 3D grid:                               80.966    80.966   1.0% |
 Orthonormalize:                            24.739     0.003   0.0% |
  calc_s_matrix:                             4.305     4.305   0.1% |
  inverse-cholesky:                          0.384     0.384   0.0% |
  projections:                              13.429    13.429   0.2% |
  rotate_psi_s:                              6.619     6.619   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      38.239    38.239   0.5% |
-------------------------------------------------------------------
Total:                                              8278.745 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:32:46 2023
