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

User:   lacmarco@node057.cluster
Date:   Mon Mar 27 11:03:11 2023
Arch:   x86_64
Pid:    2203
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -9041063.528220

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.99 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:05:43  -152.796666
iter:   2 11:06:36  -143.421568  -1.27  -1.20
iter:   3 11:07:30  -154.078876  -1.43  -1.27
iter:   4 11:08:26  -139.067450  -1.38  -1.23
iter:   5 11:09:19  -129.119984  -0.64  -1.32
iter:   6 11:10:15  -123.264280  -1.66  -1.67
iter:   7 11:11:06  -119.647350  -2.05  -1.78
iter:   8 11:12:01  -118.178744  -1.89  -1.85
iter:   9 11:12:55  -118.991447  -2.45  -2.03
iter:  10 11:13:49  -118.104056  -2.94  -2.06
iter:  11 11:14:41  -118.014999  -3.33  -2.18
iter:  12 11:15:34  -117.756276  -2.93  -2.22
iter:  13 11:16:30  -117.635720  -2.84  -2.41
iter:  14 11:17:25  -117.578790c -3.44  -2.64
iter:  15 11:18:20  -117.584041c -4.11  -2.79
iter:  16 11:19:13  -117.565357c -4.06  -2.78
iter:  17 11:20:08  -117.555907c -4.05  -2.94
iter:  18 11:21:03  -117.556777c -4.44  -3.11
iter:  19 11:21:58  -117.554008c -5.11  -3.23
iter:  20 11:22:53  -117.553536c -5.20  -3.37
iter:  21 11:23:47  -117.553812c -5.37  -3.45
iter:  22 11:24:43  -117.553585c -5.79  -3.54
iter:  23 11:25:37  -117.553560c -5.78  -3.72
iter:  24 11:26:31  -117.553435c -6.32  -3.91
iter:  25 11:27:26  -117.553878c -6.39  -3.91
iter:  26 11:28:21  -117.553377c -6.38  -3.85
iter:  27 11:29:16  -117.553295c -6.55  -4.13c
iter:  28 11:30:12  -117.553232c -6.82  -4.28c
iter:  29 11:31:07  -117.553223c -7.38  -4.39c
iter:  30 11:32:00  -117.553268c -7.06  -4.44c
iter:  31 11:32:52  -117.553207c -7.81c -4.47c

Converged after 31 iterations.

Dipole moment: (-3.873094, -0.141816, 0.056664) |e|*Ang

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

Kinetic:       -191.765825
Potential:      +21.106349
External:        +0.000000
XC:             +57.048705
Entropy (-ST):   -2.241478
Local:           -2.821697
--------------------------
Free energy:   -118.673946
Extrapolated:  -117.553207

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35682    1.39876
  0   304     -0.32783    1.27031
  0   305     -0.30670    1.16989
  0   306     -0.27917    1.03388

  1   303     -0.30600    1.16651
  1   304     -0.28637    1.06980
  1   305     -0.28068    1.04144
  1   306     -0.26819    0.97901


Fermi level: -0.27239

No gap

Forces in eV/Ang:
  0 Pd   -0.14431    0.00411    0.09617
  1 Pd   -0.09838    0.11096   -0.10718
  2 Pd   -0.00904   -0.15296   -0.19305
  3 Au   -0.38667   -0.16122    0.04137
  4 Pd   -0.11392   -0.13563    0.00403
  5 Pd    0.01843    0.12459    0.20025
  6 Pd   -0.03705   -0.03539    0.29160
  7 Au   -0.00322    0.01766    0.23460
  8 Pd   -0.06744    0.07756   -0.05800
  9 Pd   -0.00014    0.00371    0.08406
 10 Au   -0.00443   -0.00578   -0.32647
 11 Pd    0.02601   -0.11537    0.02750
 12 Pd   -0.11885    0.14905   -0.04425
 13 Pd    0.13634    0.10869   -0.11503
 14 Au    0.19277    0.17909   -0.00787
 15 Pd    0.12694   -0.12936    0.02050
 16 Pd    0.00278    0.03512    0.01867
 17 Pd    0.12037   -0.01328    0.11146
 18 Pd   -0.04325   -0.08586    0.03599
 19 Pd    0.00493    0.00223    0.06828
 20 Au    0.01164   -0.00913   -0.57200
 21 Au    0.18926   -0.18030   -0.63520
 22 Pd    0.11439   -0.01548   -0.02785
 23 Au    0.00851    0.38853   -0.10545
 24 Pd    0.29139   -0.22876   -0.09345
 25 Pd    0.13074   -0.26705    0.11630
 26 Au   -0.01260   -0.17970    0.19275
 27 Pd    0.02551    0.08063    0.18675
 28 Pd    0.00708    0.03995    0.07783
 29 Pd    0.05988    0.07432   -0.08998
 30 Pd   -0.00256   -0.01724   -0.22936
 31 Pd   -0.00583    0.13974    0.09780
 32 Pd   -0.01992    0.01730    0.12245
 33 Pd    0.12677   -0.28325    0.08521
 34 Pd   -0.13852    0.22895   -0.17382
 35 Pd   -0.15720    0.26491    0.14167
 36 Pd   -0.15161    0.14641   -0.00541
 37 Pd   -0.00148   -0.09311   -0.09154
 38 Pd   -0.11099   -0.03792    0.29374
 39 Pd    0.04899   -0.07379    0.01602
 40 Au   -0.00337    0.02728    0.29024

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973778    0.000411   10.009617    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.983819    2.016543    9.989282    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987306    1.990151   11.986143    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.954990   -0.016122   12.009584    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976818   -0.013563   14.011298    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995500    2.017907   14.030920    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984504    2.001908   16.045503    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993335    0.001766   16.039803    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.981465    0.007756   18.015990    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993643    2.005819   18.030197    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987767    4.010318    9.967353    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.996258    6.004806   10.002750    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976324    6.031248   12.001023    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.007291    4.021764   11.993944    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.007487    4.028805   14.010108    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006351    6.003407   14.012945    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988487    6.019855   16.018210    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005694    4.009568   16.027489    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.983885    4.002310   18.025390    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994150    6.016565   18.028619    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994821    4.009982   19.970038    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.018031   -0.018030    9.936480    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.994201    2.003899    9.997215    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999955    2.044300   11.994903    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.011901   -0.022876   11.996102    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012179   -0.026705   14.022525    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.981502    1.987477   14.030171    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001656    2.013511   16.035017    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983470    0.003995   16.024126    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.005092    0.007432   18.012793    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982506    2.003724   17.998854    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998521    4.024869   10.009780    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.980770    6.018072   10.012245    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011782    5.988018   12.013968    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.968910    4.033790   11.988065    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.983385    4.037386   14.025062    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.967601    6.030984   14.010354    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998957    6.007032   16.007189    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971662    4.007104   16.045717    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.004004    4.003516   18.023393    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982425    6.019071   18.050814    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:34:08  -127.717299  -1.62
iter:   2 11:35:01  -189.548676  -0.96  -1.73
iter:   3 11:35:54  -125.096707  -1.61  -1.29
iter:   4 11:36:49  -118.699962  -2.08  -1.90
iter:   5 11:37:46  -117.946977  -2.72  -2.28
iter:   6 11:38:43  -118.053285  -3.22  -2.49
iter:   7 11:39:40  -117.732768  -3.37  -2.40
iter:   8 11:40:35  -117.711069  -3.83  -2.79
iter:   9 11:41:32  -117.700980c -3.79  -2.91
iter:  10 11:42:29  -117.700515c -4.42  -3.09
iter:  11 11:43:26  -117.697653c -4.82  -3.15
iter:  12 11:44:23  -117.699018c -4.75  -3.25
iter:  13 11:45:20  -117.697548c -5.22  -3.25
iter:  14 11:46:17  -117.696680c -5.33  -3.40
iter:  15 11:47:13  -117.696508c -5.33  -3.50
iter:  16 11:48:11  -117.696257c -5.59  -3.66
iter:  17 11:49:08  -117.696155c -5.66  -3.80
iter:  18 11:50:06  -117.696070c -6.00  -3.89
iter:  19 11:51:04  -117.696027c -6.44  -3.98
iter:  20 11:52:01  -117.696015c -6.28  -3.82
iter:  21 11:52:58  -117.695906c -6.43  -4.07c
iter:  22 11:53:56  -117.695879c -6.84  -4.23c
iter:  23 11:54:53  -117.695857c -6.99  -4.32c
iter:  24 11:55:49  -117.695885c -6.75  -4.38c
iter:  25 11:56:47  -117.696134c -6.74  -4.49c
iter:  26 11:57:44  -117.695873c -6.83  -4.14c
iter:  27 11:58:41  -117.695886c -7.46c -4.52c

Converged after 27 iterations.

Dipole moment: (-3.509380, 3.333215, 0.065347) |e|*Ang

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

Kinetic:       -194.743839
Potential:      +23.532442
External:        +0.000000
XC:             +57.486411
Entropy (-ST):   -2.250690
Local:           -2.845555
--------------------------
Free energy:   -118.821231
Extrapolated:  -117.695886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35668    1.39283
  0   304     -0.32907    1.27020
  0   305     -0.30616    1.16114
  0   306     -0.28048    1.03412

  1   303     -0.31050    1.18220
  1   304     -0.28618    1.06256
  1   305     -0.27683    1.01589
  1   306     -0.26392    0.95141


Fermi level: -0.27365

No gap

Forces in eV/Ang:
  0 Pd   -0.07104   -0.01925   -0.08904
  1 Pd    0.01124   -0.01910   -0.04459
  2 Pd   -0.04604    0.12356    0.01369
  3 Au    0.24436    0.04302   -0.03887
  4 Pd    0.01692   -0.03210    0.14235
  5 Pd    0.03171   -0.04368    0.06221
  6 Pd    0.01753    0.04553    0.03825
  7 Au    0.00755   -0.00408    0.01783
  8 Pd   -0.06363    0.00884    0.04284
  9 Pd    0.00731   -0.08213    0.04422
 10 Au   -0.01348    0.02862   -0.17249
 11 Pd    0.03386   -0.02470   -0.00134
 12 Pd   -0.03835   -0.14139   -0.03773
 13 Pd   -0.11120    0.03574   -0.07581
 14 Au   -0.09594   -0.02686   -0.02810
 15 Pd    0.01589    0.04436    0.04599
 16 Pd   -0.04120   -0.01608    0.06122
 17 Pd   -0.00399   -0.00243    0.14256
 18 Pd   -0.09867   -0.00842   -0.01834
 19 Pd    0.00980    0.07361   -0.00954
 20 Au    0.01169    0.00006   -0.26122
 21 Au    0.00839   -0.02796   -0.15057
 22 Pd    0.02508   -0.02181   -0.02223
 23 Au   -0.01394   -0.20693   -0.02447
 24 Pd   -0.12677    0.04104   -0.06296
 25 Pd   -0.05382    0.01085   -0.09294
 26 Au    0.00454    0.09827   -0.03332
 27 Pd   -0.03112    0.01230    0.02480
 28 Pd   -0.00235   -0.08554    0.09252
 29 Pd    0.06003    0.00688   -0.02114
 30 Pd   -0.01252   -0.03191   -0.03659
 31 Pd    0.00032    0.10762   -0.09367
 32 Pd    0.00396   -0.01292   -0.03782
 33 Pd   -0.02488    0.11817   -0.03847
 34 Pd    0.12990   -0.00452    0.04916
 35 Pd    0.05017   -0.01365    0.11207
 36 Pd    0.01300   -0.04722    0.08906
 37 Pd    0.03650   -0.00998    0.11270
 38 Pd    0.02786    0.05043    0.04925
 39 Pd    0.10008   -0.00226    0.02745
 40 Au   -0.00918    0.03598    0.18461

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.963352   -0.001456   10.002693    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.982781    2.017061    9.982370    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.982422    1.999327   11.983255    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.971271   -0.015322   12.006548    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976012   -0.019836   14.025867    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.999134    2.016227   14.041688    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985465    2.005755   16.055860    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.994032    0.001742   16.046819    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.973498    0.010374   18.019061    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994383    1.997547   18.036558    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.986298    4.013101    9.942569    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000278    5.999735   10.003224    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.969788    6.020172   11.996204    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.999004    4.027809   11.983682    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.002004    4.030044   14.007075    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.010782    6.005051   14.018077    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984358    6.018999   16.024851    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.007957    4.009026   16.044461    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.972890    3.999550   18.024323    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995256    6.024102   18.029163    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.996268    4.009786   19.930784    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.023081   -0.024872    9.907080    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.999289    2.001337    9.994337    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.998726    2.031868   11.990075    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.005468   -0.023774   11.987626    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.009604   -0.031523   14.015650    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.981685    1.993488   14.031056    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999056    2.016550   16.041681    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983388   -0.003820   16.035263    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.012526    0.009779   18.008647    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.981177    2.000096   17.990046    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998424    4.038915   10.002422    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.980731    6.017142   10.011113    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012063    5.993757   12.011945    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.979052    4.038407   11.989212    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.985002    4.041872   14.039602    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.965562    6.029427   14.019293    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002637    6.003951   16.016622    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.972035    4.011392   16.057240    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.015270    4.001650   18.026540    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.981417    6.023336   18.076027    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:00:09  -122.008290  -2.21
iter:   2 12:01:06  -158.861751  -1.29  -1.90
iter:   3 12:02:06  -121.686313  -1.92  -1.43
iter:   4 12:03:07  -118.057663  -2.39  -2.05
iter:   5 12:04:04  -117.804349  -3.18  -2.56
iter:   6 12:05:02  -117.810235c -3.66  -2.81
iter:   7 12:05:59  -117.751741c -4.17  -2.78
iter:   8 12:06:56  -117.748410c -4.35  -3.09
iter:   9 12:07:54  -117.742257c -4.55  -3.11
iter:  10 12:08:51  -117.741001c -4.99  -3.33
iter:  11 12:09:48  -117.740174c -5.48  -3.42
iter:  12 12:10:46  -117.740250c -5.15  -3.55
iter:  13 12:11:44  -117.740037c -5.79  -3.54
iter:  14 12:12:41  -117.739577c -5.98  -3.76
iter:  15 12:13:39  -117.739384c -5.95  -3.74
iter:  16 12:14:37  -117.739319c -6.38  -3.94
iter:  17 12:15:35  -117.739350c -6.27  -4.05c
iter:  18 12:16:33  -117.739272c -6.64  -4.21c
iter:  19 12:17:31  -117.739135c -6.81  -4.33c
iter:  20 12:18:28  -117.739106c -7.28  -4.68c
iter:  21 12:19:26  -117.739143c -7.53c -4.71c

Converged after 21 iterations.

Dipole moment: (-3.248518, 4.367770, 0.065767) |e|*Ang

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

Kinetic:       -196.968092
Potential:      +25.319366
External:        +0.000000
XC:             +57.878782
Entropy (-ST):   -2.249956
Local:           -2.844221
--------------------------
Free energy:   -118.864121
Extrapolated:  -117.739143

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35799    1.38600
  0   304     -0.33160    1.26842
  0   305     -0.30819    1.15678
  0   306     -0.28285    1.03139

  1   303     -0.31464    1.18811
  1   304     -0.28846    1.05939
  1   305     -0.27310    0.98264
  1   306     -0.26273    0.93091


Fermi level: -0.27657

No gap

Forces in eV/Ang:
  0 Pd    0.00275   -0.02268   -0.01247
  1 Pd    0.01438   -0.02787   -0.01157
  2 Pd    0.02458    0.01940    0.02244
  3 Au    0.01752    0.03228   -0.05999
  4 Pd    0.02094    0.00976    0.00747
  5 Pd   -0.00228   -0.00173   -0.00257
  6 Pd    0.01184    0.02911   -0.03628
  7 Au    0.00939   -0.01473   -0.00938
  8 Pd   -0.03077   -0.00503    0.06300
  9 Pd    0.00620   -0.11232    0.01388
 10 Au   -0.01558    0.00961   -0.13327
 11 Pd    0.00192    0.02578   -0.01536
 12 Pd    0.03348    0.00499   -0.01505
 13 Pd   -0.02795   -0.03516   -0.00381
 14 Au    0.00543   -0.02874    0.06176
 15 Pd   -0.03427    0.00551    0.03255
 16 Pd   -0.01726   -0.03779    0.06911
 17 Pd   -0.04894    0.01389    0.07312
 18 Pd   -0.09740    0.01459   -0.01215
 19 Pd    0.00096    0.09522   -0.02684
 20 Au    0.00445    0.00900   -0.08039
 21 Au   -0.01437    0.00296   -0.09872
 22 Pd   -0.01506    0.01308   -0.01465
 23 Au    0.00244   -0.02683   -0.03880
 24 Pd   -0.05842    0.04251    0.00899
 25 Pd    0.00825    0.04489    0.00556
 26 Au   -0.01809    0.01495   -0.00004
 27 Pd    0.00162   -0.02444   -0.02751
 28 Pd   -0.02266   -0.03269   -0.00682
 29 Pd    0.03186   -0.00205    0.02380
 30 Pd   -0.01481   -0.02649    0.02556
 31 Pd    0.02520    0.02744   -0.01842
 32 Pd    0.00630   -0.02608   -0.05736
 33 Pd   -0.00369    0.04474   -0.02207
 34 Pd   -0.00505   -0.05455    0.00845
 35 Pd    0.01964   -0.05739   -0.01013
 36 Pd    0.01331   -0.01844    0.04429
 37 Pd    0.02506    0.02701    0.10692
 38 Pd    0.03975    0.04464    0.00560
 39 Pd    0.10932    0.00650    0.02512
 40 Au   -0.00047    0.01546    0.15278

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.957758   -0.005593    9.998970    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.983402    2.014341    9.976530    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.983938    2.004408   11.983251    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.976476   -0.011942   11.996746    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.977542   -0.022530   14.033183    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.000531    2.016641   14.048075    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987232    2.011344   16.058041    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.995696   -0.000277   16.050984    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.964778    0.011588   18.029145    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995623    1.977282   18.042256    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.983296    4.015650    9.908528    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002553    6.000172   10.001431    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.970720    6.017896   11.991425    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992834    4.026306   11.977501    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.002641    4.028253   14.014951    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.008933    6.005134   14.025344    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.980062    6.013371   16.038208    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.002923    4.010730   16.063812    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.953187    3.999614   18.022453    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995922    6.041563   18.026133    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.997675    4.010948   19.895821    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.025165   -0.029321    9.872833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.000454    2.002042    9.990619    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.998667    2.026915   11.981057    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.997242   -0.020330   11.984353    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011203   -0.029803   14.014870    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.978914    1.996269   14.033564    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998484    2.015071   16.042450    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.980040   -0.011570   16.039810    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.021098    0.011290   18.009460    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.978370    1.994407   17.987605    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002091    4.050507    9.997643    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981436    6.013038   10.003408    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.013037    5.999733   12.008732    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981040    4.034734   11.989031    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.986879    4.038117   14.045799    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.965010    6.027635   14.029638    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.007925    6.005660   16.035594    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.976910    4.019464   16.066207    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.036937    4.001016   18.031807    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.980883    6.027753   18.112769    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:20:57  -120.631256  -2.25
iter:   2 12:21:56  -147.545065  -1.47  -1.99
iter:   3 12:22:54  -120.396394  -2.06  -1.51
iter:   4 12:23:53  -117.927216  -2.53  -2.13
iter:   5 12:24:48  -117.805702  -3.38  -2.67
iter:   6 12:25:43  -117.819755c -3.81  -2.86
iter:   7 12:26:40  -117.772475c -4.41  -2.83
iter:   8 12:27:39  -117.770772c -4.45  -3.15
iter:   9 12:28:37  -117.765632c -4.69  -3.15
iter:  10 12:29:35  -117.764358c -5.20  -3.36
iter:  11 12:30:34  -117.763717c -5.55  -3.48
iter:  12 12:31:32  -117.763609c -5.36  -3.65
iter:  13 12:32:27  -117.764282c -5.79  -3.71
iter:  14 12:33:25  -117.763534c -6.09  -3.78
iter:  15 12:34:23  -117.763381c -6.05  -3.78
iter:  16 12:35:18  -117.763340c -6.54  -4.01c
iter:  17 12:36:16  -117.763368c -6.32  -4.15c
iter:  18 12:37:15  -117.763159c -6.43  -4.11c
iter:  19 12:38:13  -117.763064c -6.95  -4.40c
iter:  20 12:39:10  -117.763075c -7.42c -4.68c

Converged after 20 iterations.

Dipole moment: (-2.925358, 4.807603, 0.064889) |e|*Ang

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

Kinetic:       -200.375795
Potential:      +28.104247
External:        +0.000000
XC:             +58.481649
Entropy (-ST):   -2.248077
Local:           -2.849136
--------------------------
Free energy:   -118.887113
Extrapolated:  -117.763075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36208    1.37732
  0   304     -0.33815    1.27042
  0   305     -0.31493    1.15981
  0   306     -0.28852    1.02915

  1   303     -0.32121    1.19026
  1   304     -0.29558    1.06435
  1   305     -0.27362    0.95469
  1   306     -0.26482    0.91090


Fermi level: -0.28269

No gap

Forces in eV/Ang:
  0 Pd    0.01339   -0.00374    0.01221
  1 Pd    0.00352   -0.00527   -0.01329
  2 Pd    0.01571   -0.00549   -0.00363
  3 Au   -0.02717    0.00791   -0.00626
  4 Pd    0.00623    0.02055   -0.04666
  5 Pd    0.00195    0.00020   -0.04073
  6 Pd   -0.00510   -0.04526   -0.02656
  7 Au   -0.02446   -0.00058   -0.04707
  8 Pd   -0.01062    0.00064    0.02799
  9 Pd    0.00288   -0.05142   -0.00895
 10 Au    0.00183   -0.00811   -0.02458
 11 Pd   -0.01525    0.02207   -0.02490
 12 Pd    0.01241    0.00866    0.00980
 13 Pd    0.00135   -0.02891    0.00908
 14 Au    0.01817    0.00375    0.01486
 15 Pd   -0.00071   -0.00473    0.00008
 16 Pd   -0.01413    0.02593    0.04968
 17 Pd    0.01463    0.00347    0.03950
 18 Pd   -0.02558   -0.00084    0.03722
 19 Pd   -0.00468    0.04271    0.01194
 20 Au   -0.00552    0.01400    0.00484
 21 Au   -0.00937    0.01851   -0.02080
 22 Pd   -0.01469    0.01496   -0.01472
 23 Au   -0.01133    0.02307   -0.03129
 24 Pd    0.00105    0.00914    0.01248
 25 Pd   -0.01467    0.01351    0.02007
 26 Au    0.01087   -0.01612    0.00236
 27 Pd    0.00322    0.00205   -0.01607
 28 Pd    0.02735   -0.00044   -0.02487
 29 Pd    0.00764    0.00389    0.05891
 30 Pd    0.00020   -0.02305    0.03709
 31 Pd    0.00884   -0.02104    0.00827
 32 Pd    0.01079   -0.00849   -0.02707
 33 Pd   -0.00507    0.00485    0.00789
 34 Pd    0.00427   -0.01940   -0.00631
 35 Pd   -0.02363   -0.00634   -0.02946
 36 Pd    0.01202   -0.01147   -0.02975
 37 Pd    0.00684   -0.00388    0.02339
 38 Pd   -0.01238    0.01044   -0.03304
 39 Pd    0.03679   -0.01172    0.00835
 40 Au    0.01101    0.02405    0.09043

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.956932   -0.007016    9.998826    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.983789    2.013317    9.972848    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.985396    2.005973   11.982352    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.976455   -0.010269   11.993917    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.978453   -0.021342   14.030747    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.001568    2.016461   14.045631    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987024    2.007134   16.056643    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.992988   -0.000676   16.046796    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.960807    0.012267   18.034766    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996299    1.966275   18.043026    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.982819    4.015471    9.896144    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001621    6.002238    9.998078    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.971417    6.016882   11.991148    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990714    4.023361   11.976062    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.004161    4.028623   14.017605    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.009234    6.004816   14.027315    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976949    6.015606   16.047638    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004312    4.011355   16.074526    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.945103    3.999092   18.026678    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995610    6.050910   18.027237    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.997429    4.012868   19.884750    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.025094   -0.028755    9.860192    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.999576    2.003640    9.987721    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.997036    2.027061   11.974926    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995036   -0.018754   11.984083    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.009196   -0.028564   14.016191    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.979873    1.995633   14.034387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998390    2.015564   16.041578    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982941   -0.014088   16.039138    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.024588    0.012384   18.016373    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.977741    1.990028   17.990528    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.003776    4.051892    9.996765    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982903    6.011166    9.998583    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012589    6.002215   12.008893    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983493    4.032410   11.988398    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.984463    4.037404   14.045340    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.966128    6.025650   14.028936    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.010207    6.004968   16.043050    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.976192    4.022741   16.065256    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.046789    3.999150   18.034190    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982028    6.032156   18.133953    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:40:38  -117.931803  -3.00
iter:   2 12:41:36  -118.296986  -3.02  -2.58
iter:   3 12:42:35  -118.199753  -3.22  -2.35
iter:   4 12:43:33  -117.773549  -3.91  -2.40
iter:   5 12:44:31  -117.771931  -4.73  -3.36
iter:   6 12:45:29  -117.770089c -5.08  -3.40
iter:   7 12:46:28  -117.769365c -5.17  -3.59
iter:   8 12:47:26  -117.769201c -5.83  -3.74
iter:   9 12:48:25  -117.769103c -5.98  -3.84
iter:  10 12:49:24  -117.771032c -6.02  -3.95
iter:  11 12:50:21  -117.769222c -6.05  -3.61
iter:  12 12:51:19  -117.769205c -6.58  -4.17c
iter:  13 12:52:17  -117.769171c -6.92  -4.29c
iter:  14 12:53:13  -117.769103c -6.74  -4.43c
iter:  15 12:54:09  -117.769100c -7.15  -4.65c
iter:  16 12:55:07  -117.769022c -7.52c -4.67c

Converged after 16 iterations.

Dipole moment: (-2.758288, 4.638962, 0.064885) |e|*Ang

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

Kinetic:       -202.785289
Potential:      +30.135552
External:        +0.000000
XC:             +58.858384
Entropy (-ST):   -2.247231
Local:           -2.854053
--------------------------
Free energy:   -118.892638
Extrapolated:  -117.769022

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36569    1.37665
  0   304     -0.34243    1.27277
  0   305     -0.31951    1.16376
  0   306     -0.29214    1.02838

  1   303     -0.32581    1.19425
  1   304     -0.30094    1.07226
  1   305     -0.27585    0.94700
  1   306     -0.26692    0.90261


Fermi level: -0.28646

No gap

Forces in eV/Ang:
  0 Pd    0.00750    0.00457    0.00768
  1 Pd   -0.00619    0.00226   -0.02552
  2 Pd   -0.00073   -0.00478   -0.01989
  3 Au   -0.01831   -0.01179   -0.00400
  4 Pd   -0.00240   -0.00185   -0.04828
  5 Pd   -0.00367    0.01643   -0.02378
  6 Pd   -0.00349   -0.00780   -0.00743
  7 Au    0.00485   -0.00407   -0.01607
  8 Pd    0.00544    0.00504    0.01715
  9 Pd   -0.00116   -0.00800   -0.00921
 10 Au    0.01082   -0.00738    0.01080
 11 Pd   -0.01055    0.00827   -0.01712
 12 Pd    0.00767    0.00290   -0.00114
 13 Pd    0.00462    0.00317   -0.00699
 14 Au    0.02708    0.00877    0.02351
 15 Pd   -0.00528   -0.01184   -0.00518
 16 Pd   -0.01042    0.00544    0.00994
 17 Pd   -0.00415   -0.00274    0.00594
 18 Pd   -0.01107   -0.01198    0.01285
 19 Pd    0.00036    0.02062    0.01546
 20 Au   -0.00097    0.00576    0.01536
 21 Au   -0.00014    0.00763    0.00756
 22 Pd   -0.00536    0.00593   -0.01666
 23 Au    0.01105    0.01609   -0.00353
 24 Pd    0.00467   -0.00253   -0.00522
 25 Pd    0.00562    0.00085    0.01229
 26 Au   -0.00732   -0.00732   -0.01636
 27 Pd    0.00690   -0.01280   -0.00534
 28 Pd   -0.00313   -0.00667   -0.01083
 29 Pd   -0.00660   -0.00049    0.01916
 30 Pd    0.00628   -0.00675    0.01788
 31 Pd   -0.00261   -0.01379    0.00576
 32 Pd    0.00066    0.00522   -0.00555
 33 Pd   -0.00206   -0.00953   -0.01048
 34 Pd   -0.00273   -0.00341   -0.01229
 35 Pd   -0.01476    0.00186   -0.02998
 36 Pd   -0.00002    0.00436   -0.03221
 37 Pd    0.01279    0.01247    0.00076
 38 Pd   -0.00057    0.00119   -0.00963
 39 Pd    0.00905   -0.00677    0.00847
 40 Au    0.00050    0.00875    0.03866

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.929    17.929   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     97.037    97.037   1.4% ||
Hamiltonian:                                15.164     0.093   0.0% |
 Atomic:                                     4.974     4.214   0.1% |
  XC Correction:                             0.760     0.760   0.0% |
 Calculate atomic Hamiltonians:              7.041     7.041   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 2.990     2.990   0.0% |
LCAO initialization:                        78.733     0.423   0.0% |
 LCAO eigensolver:                           6.127     0.002   0.0% |
  Calculate projections:                     0.035     0.035   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.334     0.334   0.0% |
  Potential matrix:                          5.666     5.666   0.1% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                              70.787    70.787   1.1% |
 Set positions (LCAO WFS):                   1.396     0.278   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.791     0.791   0.0% |
  ST tci:                                    0.253     0.253   0.0% |
  mktci:                                     0.072     0.072   0.0% |
PWDescriptor:                                0.757     0.757   0.0% |
Redistribute:                                0.047     0.047   0.0% |
SCF-cycle:                                6492.753   332.099   4.9% |-|
 Davidson:                                5381.982  1077.493  16.0% |-----|
  Apply H:                                 556.953   543.158   8.1% |--|
   HMM T:                                   13.795    13.795   0.2% |
  Subspace diag:                           942.275     0.041   0.0% |
   calc_h_matrix:                          686.840   145.744   2.2% ||
    Apply H:                               541.096   526.956   7.8% |--|
     HMM T:                                 14.140    14.140   0.2% |
   diagonalize:                             23.512    23.512   0.3% |
   rotate_psi:                             231.882   231.882   3.4% ||
  calc. matrices:                         1978.379   883.564  13.1% |----|
   Apply H:                               1094.814  1067.037  15.8% |-----|
    HMM T:                                  27.777    27.777   0.4% |
  diagonalize:                             493.254   493.254   7.3% |--|
  rotate_psi:                              333.629   333.629   5.0% |-|
 Density:                                  483.926     0.009   0.0% |
  Atomic density matrices:                   1.743     1.743   0.0% |
  Mix:                                     198.073   198.073   2.9% ||
  Multipole moments:                         0.094     0.094   0.0% |
  Pseudo density:                          284.008   284.000   4.2% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              275.239     1.847   0.0% |
  Atomic:                                   42.218    25.630   0.4% |
   XC Correction:                           16.589    16.589   0.2% |
  Calculate atomic Hamiltonians:           164.632   164.632   2.4% ||
  Communicate:                               0.179     0.179   0.0% |
  Poisson:                                   1.089     1.089   0.0% |
  XC 3D grid:                               65.273    65.273   1.0% |
 Orthonormalize:                            19.507     0.003   0.0% |
  calc_s_matrix:                             2.761     2.761   0.0% |
  inverse-cholesky:                          0.437     0.437   0.0% |
  projections:                              11.634    11.634   0.2% |
  rotate_psi_s:                              4.670     4.670   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.301    33.301   0.5% |
-------------------------------------------------------------------
Total:                                              6735.723 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 12:55:26 2023
