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

User:   lacmarco@node431.cluster
Date:   Mon Mar 27 08:46:27 2023
Arch:   x86_64
Pid:    38835
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: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.79 MiB
  Calculator: 496.29 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: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 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: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Au        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    AuPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    AuPd      PdAu      |  
 |    |Au Pd     Au Pd    |  
 | Pd |    PdPd      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 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 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 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Au     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     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  39 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 08:49:08  -149.793153
iter:   2 08:50:08  -139.906129  -1.27  -1.20
iter:   3 08:51:07  -135.391452  -1.55  -1.27
iter:   4 08:52:07  -177.726520  -0.73  -1.30
iter:   5 08:53:06  -129.074484  -0.82  -1.24
iter:   6 08:54:06  -119.785397  -1.66  -1.73
iter:   7 08:55:04  -117.922854  -2.34  -1.80
iter:   8 08:56:03  -118.129960  -1.77  -1.88
iter:   9 08:57:03  -115.834263  -2.53  -1.89
iter:  10 08:58:02  -115.730964  -2.92  -2.07
iter:  11 08:59:02  -115.650833c -3.00  -2.13
iter:  12 09:00:00  -116.107138  -2.90  -2.21
iter:  13 09:01:00  -115.548435  -2.98  -2.15
iter:  14 09:01:59  -115.413658  -3.26  -2.36
iter:  15 09:02:59  -115.352955c -3.38  -2.59
iter:  16 09:03:57  -115.343467c -3.56  -2.74
iter:  17 09:04:56  -115.326710c -4.06  -2.84
iter:  18 09:05:56  -115.327012c -4.20  -3.02
iter:  19 09:06:54  -115.331695c -4.51  -3.18
iter:  20 09:07:54  -115.323436c -5.15  -3.16
iter:  21 09:08:53  -115.323373c -5.37  -3.49
iter:  22 09:09:52  -115.323337c -5.62  -3.59
iter:  23 09:10:51  -115.323391c -5.87  -3.65
iter:  24 09:11:51  -115.323241c -5.96  -3.67
iter:  25 09:12:50  -115.323350c -6.11  -3.75
iter:  26 09:13:48  -115.323334c -6.02  -3.95
iter:  27 09:14:49  -115.323114c -6.65  -3.95
iter:  28 09:15:48  -115.323094c -7.05  -4.47c
iter:  29 09:16:48  -115.323080c -7.18  -4.53c
iter:  30 09:17:47  -115.323082c -7.55c -4.55c

Converged after 30 iterations.

Dipole moment: (-5.336714, 0.045967, 0.030465) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -186.443554
Potential:      +17.004144
External:        +0.000000
XC:             +58.142720
Entropy (-ST):   -2.216398
Local:           -2.918193
--------------------------
Free energy:   -116.431281
Extrapolated:  -115.323082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51231    1.46543
  0   299     -0.47509    1.30780
  0   300     -0.45224    1.20109
  0   301     -0.41889    1.03707

  1   298     -0.42064    1.04583
  1   299     -0.40977    0.99150
  1   300     -0.37380    0.81383
  1   301     -0.36461    0.76992


Fermi level: -0.41147

No gap

Forces in eV/Ang:
  0 Pd   -0.01822    0.17862    0.13292
  1 Pd   -0.08815    0.08927    0.20158
  2 Pd    0.13318   -0.12877   -0.04126
  3 Pd   -0.25402    0.16647    0.07022
  4 Pd   -0.00970   -0.01484    0.04030
  5 Pd   -0.13603    0.00614   -0.10303
  6 Pd    0.00740   -0.24583    0.06400
  7 Pd   -0.11617    0.01689    0.17382
  8 Pd    0.08409    0.07605   -0.17281
  9 Pd    0.00439   -0.12179   -0.10430
 10 Pd    0.12376   -0.14470    0.04256
 11 Au   -0.12594   -0.13643   -0.33306
 12 Pd    0.13976    0.10890    0.20921
 13 Pd    0.00322   -0.16950    0.03125
 14 Pd    0.13190    0.01139   -0.14511
 15 Pd   -0.13662   -0.00633   -0.10050
 16 Pd    0.17197    0.23677   -0.05398
 17 Au    0.00353   -0.01489    0.13244
 18 Pd    0.08967   -0.06589    0.04954
 19 Pd    0.00198    0.12367   -0.10443
 20 Au    0.00952    0.24989   -0.38920
 21 Pd    0.07978   -0.04656    0.07526
 22 Pd   -0.12555    0.14567   -0.05090
 23 Pd    0.26764    0.16503    0.06250
 24 Au    0.00713   -0.01461    0.03581
 25 Pd    0.12942   -0.11399   -0.00752
 26 Pd   -0.00440   -0.12942    0.19588
 27 Pd    0.11790    0.16513    0.09150
 28 Pd   -0.09053    0.08736   -0.15921
 29 Pd   -0.00258   -0.13553   -0.10900
 30 Pd   -0.12378   -0.15536    0.00953
 31 Au    0.12322    0.05501   -0.49385
 32 Pd   -0.13432   -0.15120    0.18906
 33 Au    0.00076   -0.22442    0.03082
 34 Pd   -0.12273    0.00927   -0.11048
 35 Pd    0.13622    0.12362    0.03244
 36 Pd   -0.17599    0.11124    0.08178
 37 Au   -0.00367   -0.21972   -0.02254
 38 Pd   -0.08558   -0.06451    0.07712
 39 Au   -0.00155    0.17800    0.47507

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986388    0.017862   10.013292    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.984842    2.014374   10.020158    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.001528    1.992571   12.001322    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.968255    0.016647   12.012469    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987240   -0.001484   14.014925    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980054    2.006062   14.000593    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988950    1.980865   16.022743    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982041    0.001689   16.033725    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996619    0.007605   18.004509    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994096    1.993268   18.011360    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000585    3.996425   10.004256    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.981063    6.002699    9.966694    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.002186    6.027233   12.026369    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993980    3.993946   12.008573    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001400    4.012035   13.996384    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979995    6.015709   14.000845    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.005407    6.040020   16.010945    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994010    4.009406   16.029587    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.997176    4.004307   18.026745    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993856    6.028710   18.011348    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.000057    0.024989    9.961080    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.990739    2.000792   10.007526    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.986549    2.020014   12.000358    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.009526    0.016503   12.011698    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.999817   -0.001461   14.014477    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.995704    1.994049   14.010143    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.998665    1.992506   16.035931    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.994552    0.016513   16.025493    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.990052    0.008736   18.005870    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982504    1.991894   18.010890    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.986727    3.995359   10.000953    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.995084    6.021844    9.950615    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.985673    6.001223   12.024353    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.982838    3.988453   12.008530    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.986831    4.011822   13.999847    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.996384    6.028705   14.014139    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.981506    6.027466   16.024521    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.982395    3.988924   16.014089    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.990547    4.004444   18.029503    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982607    6.034143   18.069298    ( 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 09:19:18  -119.288713  -1.71
iter:   2 09:20:20  -140.930040  -1.47  -1.92
iter:   3 09:21:21  -117.336666  -2.04  -1.54
iter:   4 09:22:21  -115.803977  -2.39  -2.12
iter:   5 09:23:21  -115.597440  -3.34  -2.39
iter:   6 09:24:21  -115.591643c -3.42  -2.55
iter:   7 09:25:22  -115.470699c -4.03  -2.53
iter:   8 09:26:20  -115.451188c -3.69  -2.85
iter:   9 09:27:21  -115.448474c -4.12  -3.06
iter:  10 09:28:22  -115.447257c -4.93  -3.19
iter:  11 09:29:23  -115.445717c -5.12  -3.22
iter:  12 09:30:23  -115.445354c -4.88  -3.30
iter:  13 09:31:22  -115.447321c -5.27  -3.45
iter:  14 09:32:23  -115.445222c -5.45  -3.35
iter:  15 09:33:22  -115.445110c -5.53  -3.66
iter:  16 09:34:24  -115.445110c -5.66  -3.82
iter:  17 09:35:23  -115.444895c -6.16  -3.88
iter:  18 09:36:24  -115.444776c -6.28  -3.95
iter:  19 09:37:24  -115.444834c -6.61  -4.05c
iter:  20 09:38:25  -115.444614c -6.58  -3.99
iter:  21 09:39:25  -115.444573c -6.88  -4.13c
iter:  22 09:40:23  -115.444577c -6.89  -4.24c
iter:  23 09:41:25  -115.444617c -7.05  -4.32c
iter:  24 09:42:26  -115.444671c -7.01  -4.46c
iter:  25 09:43:28  -115.444659c -7.68c -4.61c

Converged after 25 iterations.

Dipole moment: (-5.214117, -4.855033, 0.033373) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -192.316565
Potential:      +22.121660
External:        +0.000000
XC:             +58.825399
Entropy (-ST):   -2.222706
Local:           -2.963799
--------------------------
Free energy:   -116.556012
Extrapolated:  -115.444659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51631    1.45812
  0   299     -0.48060    1.30624
  0   300     -0.45858    1.20343
  0   301     -0.42073    1.01703

  1   298     -0.42215    1.02414
  1   299     -0.41193    0.97303
  1   300     -0.38201    0.82527
  1   301     -0.37363    0.78498


Fermi level: -0.41732

No gap

Forces in eV/Ang:
  0 Pd    0.01370    0.05440    0.01984
  1 Pd   -0.05059    0.02704    0.03749
  2 Pd    0.01288    0.01465    0.03009
  3 Pd    0.06964   -0.04390   -0.07329
  4 Pd    0.02144    0.01970    0.06531
  5 Pd   -0.01650   -0.01422    0.08608
  6 Pd    0.05491    0.01076   -0.02239
  7 Pd    0.01401    0.03861   -0.06116
  8 Pd    0.03256    0.02046    0.01589
  9 Pd   -0.01152   -0.05414    0.01726
 10 Pd    0.02351   -0.04821    0.06441
 11 Au   -0.01728    0.00131   -0.12861
 12 Pd   -0.01862   -0.02485   -0.06486
 13 Pd   -0.03752    0.02298   -0.02904
 14 Pd    0.02200   -0.01788    0.02579
 15 Pd   -0.00929    0.01344    0.00779
 16 Pd   -0.06305   -0.02476    0.03875
 17 Au   -0.02369   -0.04773   -0.00880
 18 Pd   -0.00009   -0.00020   -0.01290
 19 Pd   -0.01209    0.05984    0.00666
 20 Au   -0.02407    0.02543   -0.08745
 21 Pd    0.05203   -0.01934    0.01209
 22 Pd   -0.02741   -0.08884    0.01347
 23 Pd   -0.05262   -0.03765   -0.06548
 24 Au   -0.02738    0.02599   -0.02428
 25 Pd    0.02439   -0.03338    0.00417
 26 Pd   -0.05218   -0.02236   -0.02879
 27 Pd   -0.00592   -0.05845    0.04581
 28 Pd   -0.03760    0.02636   -0.03265
 29 Pd    0.01300   -0.06333    0.01439
 30 Pd   -0.03146   -0.02163    0.00505
 31 Au    0.02766    0.00497   -0.11749
 32 Pd    0.00325    0.06766   -0.13669
 33 Au    0.05022    0.08465   -0.06844
 34 Pd   -0.02300   -0.01769    0.08662
 35 Pd    0.02191   -0.01310    0.06882
 36 Pd    0.05745   -0.00788    0.03728
 37 Au    0.02425    0.11121    0.03262
 38 Pd    0.00126    0.00076    0.04665
 39 Au    0.01032    0.02579    0.16763

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987598    0.025605   10.016909    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.978554    2.018229   10.026413    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004425    1.992586   12.003965    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.972518    0.014034   12.005676    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989354    0.000389   14.022183    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976747    2.004657   14.008331    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.994742    1.979105   16.021166    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982136    0.005899   16.029404    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.000986    0.010621   18.004137    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992950    1.986217   18.011933    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.004476    3.989722   10.011447    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.977793    6.001239    9.949432    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.001887    6.025926   12.022079    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990119    3.994349   12.005921    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005230    4.010311   13.997366    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977431    6.017032   14.000478    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000868    6.040219   16.014340    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.991590    4.004273   16.030223    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.998217    4.003515   18.025985    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992622    6.036375   18.010817    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.997668    0.030556    9.947438    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.997080    1.998237   10.009664    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.982232    2.012488   12.001161    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.007191    0.014523   12.005626    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.997056    0.001069   14.012373    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.999754    1.989247   14.010488    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.993191    1.988668   16.035233    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.995316    0.012373   16.031324    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.985085    0.012497   18.000614    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983825    1.983727   18.011110    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.982009    3.991293   10.001590    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.999400    6.023004    9.932626    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.984438    6.006483   12.012363    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.988065    3.994622   12.001780    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.983005    4.010093   14.007555    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.000255    6.028791   14.021669    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.985415    6.027949   16.029353    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.984872    3.997907   16.017215    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.989676    4.003768   18.035253    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.983661    6.038906   18.092276    ( 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 09:44:56  -115.888967  -2.71
iter:   2 09:45:57  -119.501013  -2.41  -2.40
iter:   3 09:46:56  -115.627308  -2.78  -1.96
iter:   4 09:47:56  -115.474132  -3.59  -2.65
iter:   5 09:48:56  -115.471519c -4.41  -3.16
iter:   6 09:49:57  -115.467441c -4.71  -3.20
iter:   7 09:50:55  -115.467014c -4.99  -3.42
iter:   8 09:51:56  -115.465346c -5.25  -3.44
iter:   9 09:52:54  -115.465259c -5.75  -3.69
iter:  10 09:53:53  -115.465950c -5.76  -3.78
iter:  11 09:54:45  -115.465486c -6.06  -3.76
iter:  12 09:55:42  -115.465514c -6.35  -3.95
iter:  13 09:56:43  -115.465443c -6.71  -4.11c
iter:  14 09:57:42  -115.465313c -6.40  -4.13c
iter:  15 09:58:42  -115.465203c -6.79  -4.30c
iter:  16 09:59:41  -115.465156c -7.10  -4.42c
iter:  17 10:00:41  -115.465185c -7.21  -4.53c
iter:  18 10:01:42  -115.465132c -7.50c -4.41c

Converged after 18 iterations.

Dipole moment: (-5.162114, -5.757007, 0.035270) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -194.291167
Potential:      +23.750998
External:        +0.000000
XC:             +59.126511
Entropy (-ST):   -2.220907
Local:           -2.941021
--------------------------
Free energy:   -116.575586
Extrapolated:  -115.465132

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51746    1.45371
  0   299     -0.48326    1.30803
  0   300     -0.46011    1.19991
  0   301     -0.42296    1.01686

  1   298     -0.42532    1.02864
  1   299     -0.41436    0.97390
  1   300     -0.38653    0.83621
  1   301     -0.37354    0.77374


Fermi level: -0.41959

No gap

Forces in eV/Ang:
  0 Pd    0.01385    0.02058    0.00236
  1 Pd   -0.02098    0.00747    0.00211
  2 Pd   -0.00924   -0.01043    0.06870
  3 Pd    0.02431   -0.04583   -0.03601
  4 Pd    0.00536   -0.01485   -0.01143
  5 Pd    0.00422   -0.01330   -0.00303
  6 Pd   -0.03014    0.03113    0.00784
  7 Pd    0.01189   -0.02743   -0.04030
  8 Pd    0.02258    0.00677    0.02102
  9 Pd   -0.00795   -0.02171    0.02920
 10 Pd    0.00565   -0.01782    0.01127
 11 Au   -0.01578    0.00881   -0.08960
 12 Pd   -0.01156    0.01509   -0.04611
 13 Pd    0.02011    0.03893    0.01543
 14 Pd   -0.01800   -0.00291    0.01255
 15 Pd    0.01359    0.00596    0.01099
 16 Pd   -0.01448   -0.01925    0.05282
 17 Au    0.00299    0.02774    0.03537
 18 Pd   -0.00593   -0.00245   -0.00980
 19 Pd   -0.00891    0.03053   -0.01480
 20 Au   -0.01283    0.01191   -0.07558
 21 Pd    0.01912   -0.00136    0.01250
 22 Pd    0.01642   -0.00119    0.01554
 23 Pd   -0.03054   -0.05069   -0.02885
 24 Au    0.01082   -0.03120   -0.01007
 25 Pd   -0.00210    0.02036    0.00431
 26 Pd    0.03104    0.02652   -0.01111
 27 Pd   -0.01704   -0.03284    0.02685
 28 Pd   -0.02258    0.00701   -0.00758
 29 Pd    0.00854   -0.01845   -0.02103
 30 Pd   -0.00567   -0.02006    0.01715
 31 Au    0.01574    0.00542   -0.07759
 32 Pd    0.01864    0.01759   -0.08089
 33 Au   -0.04001    0.04573    0.00369
 34 Pd    0.02552    0.00143   -0.00792
 35 Pd   -0.01598   -0.00054   -0.01129
 36 Pd    0.02037   -0.00996    0.03055
 37 Au   -0.00193    0.01047    0.05714
 38 Pd    0.00532   -0.00408    0.00745
 39 Au    0.00389    0.01471    0.11160

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990338    0.034280   10.020132    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.971198    2.022111   10.031493    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.005418    1.990124   12.016019    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.977095    0.006410   11.996677    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991309   -0.001017   14.024648    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.974716    2.001817   14.011475    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.993230    1.981481   16.021942    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.983326    0.004000   16.021756    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.007507    0.013844   18.006150    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991089    1.978108   18.016197    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008312    3.982275   10.017477    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.972686    6.000953    9.923599    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000788    6.028284   12.013756    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991182    3.999642   12.007093    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005346    4.008971   13.998965    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977287    6.018665   14.001371    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997168    6.038799   16.024219    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.990747    4.005722   16.037010    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.998427    4.002268   18.024333    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990545    6.046228   18.007518    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.994380    0.037113    9.925463    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.004117    1.996311   10.013302    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.981637    2.009068   12.003736    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.002782    0.006471   11.998108    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.997285   -0.002556   14.009847    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.002488    1.989080   14.011312    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.995040    1.989909   16.034342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.993799    0.005949   16.039376    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.978192    0.016243   17.995491    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.985889    1.975429   18.007212    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.977714    3.984882   10.004713    ( 0.0000,  0.0000,  0.0000)
  31 Au     1.005062    6.024853    9.907262    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.985843    6.011207   11.994157    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.984638    4.003827   11.998826    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.984138    4.009422   14.009860    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.000740    6.029543   14.024257    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.989672    6.027353   16.037374    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.985913    4.003127   16.027830    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.989489    4.002338   18.040103    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.984848    6.045002   18.125655    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:03:12  -115.918894  -2.65
iter:   2 10:04:11  -120.076415  -2.34  -2.37
iter:   3 10:05:11  -115.716880  -2.70  -1.94
iter:   4 10:06:10  -115.497253  -3.53  -2.58
iter:   5 10:07:08  -115.488604c -4.20  -3.10
iter:   6 10:08:08  -115.485189c -4.69  -3.16
iter:   7 10:09:08  -115.481931c -4.99  -3.36
iter:   8 10:10:08  -115.481198c -5.23  -3.53
iter:   9 10:11:07  -115.481150c -5.59  -3.66
iter:  10 10:12:07  -115.481982c -5.66  -3.77
iter:  11 10:13:06  -115.481292c -5.95  -3.73
iter:  12 10:14:06  -115.481193c -6.40  -3.96
iter:  13 10:15:06  -115.481115c -6.55  -4.16c
iter:  14 10:16:05  -115.480994c -6.46  -4.15c
iter:  15 10:17:04  -115.480948c -7.00  -4.44c
iter:  16 10:18:02  -115.480926c -7.24  -4.53c
iter:  17 10:19:02  -115.480931c -7.43c -4.60c

Converged after 17 iterations.

Dipole moment: (-5.107131, -5.417078, 0.036789) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -196.626875
Potential:      +25.652093
External:        +0.000000
XC:             +59.545894
Entropy (-ST):   -2.217296
Local:           -2.943395
--------------------------
Free energy:   -116.589579
Extrapolated:  -115.480931

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52011    1.44851
  0   299     -0.48791    1.31118
  0   300     -0.46387    1.19895
  0   301     -0.42848    1.02468

  1   298     -0.43030    1.03377
  1   299     -0.41889    0.97673
  1   300     -0.39252    0.84612
  1   301     -0.37397    0.75711


Fermi level: -0.42354

No gap

Forces in eV/Ang:
  0 Pd    0.00601   -0.00123   -0.01910
  1 Pd    0.00849   -0.01048   -0.00373
  2 Pd   -0.02635   -0.00272    0.03767
  3 Pd    0.01867   -0.02358   -0.01047
  4 Pd   -0.02406   -0.03698   -0.02323
  5 Pd    0.03372    0.00403   -0.01586
  6 Pd   -0.02070    0.00386    0.00356
  7 Pd   -0.00038   -0.00942   -0.01338
  8 Pd    0.00328   -0.00280    0.02232
  9 Pd    0.00158    0.01263    0.00783
 10 Pd   -0.01823    0.00891   -0.00361
 11 Au   -0.00191    0.00212   -0.03483
 12 Pd    0.00174    0.00138   -0.02451
 13 Pd    0.02319    0.04174    0.02378
 14 Pd   -0.02372    0.03543    0.01291
 15 Pd    0.01866   -0.02268    0.00307
 16 Pd   -0.01582   -0.00548    0.01991
 17 Au    0.02654    0.01738    0.00484
 18 Pd   -0.00626    0.00059    0.03233
 19 Pd    0.00185   -0.00010    0.01350
 20 Au   -0.00183    0.00611   -0.03560
 21 Pd   -0.00659    0.01217    0.01967
 22 Pd    0.02359   -0.00142   -0.00146
 23 Pd   -0.02126   -0.02255   -0.00916
 24 Au    0.03127   -0.02961   -0.00026
 25 Pd   -0.02757    0.00889    0.00583
 26 Pd    0.01971    0.02575   -0.01587
 27 Pd   -0.00171   -0.02181   -0.00622
 28 Pd   -0.00265   -0.00596    0.02460
 29 Pd   -0.00038    0.00604    0.00715
 30 Pd    0.00634   -0.00357   -0.00494
 31 Au    0.00134   -0.00229   -0.02901
 32 Pd   -0.00049    0.00501   -0.04248
 33 Au   -0.02333    0.00920    0.01181
 34 Pd    0.01862    0.02998   -0.01388
 35 Pd   -0.01416   -0.00882   -0.02163
 36 Pd    0.01860   -0.01942    0.01278
 37 Au   -0.02082    0.00648    0.02663
 38 Pd    0.00425   -0.00140    0.01017
 39 Au   -0.00459    0.00324    0.04102

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.992244    0.038591   10.019268    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.968771    2.022697   10.034114    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002708    1.988914   12.025422    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981843    0.000424   11.991085    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988842   -0.006355   14.023774    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.978114    2.001290   14.011820    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991238    1.981979   16.022354    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.983488    0.003168   16.016838    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.010945    0.015150   18.009672    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990532    1.975853   18.018530    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.007801    3.979717   10.020428    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.970060    6.000669    9.906801    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000827    6.028927   12.007075    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993906    4.007094   12.010265    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003012    4.013366   14.001367    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979184    6.016119   14.001859    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992915    6.037928   16.030606    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993798    4.007366   16.039876    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.997929    4.001744   18.028472    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989944    6.050944   18.008341    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.992633    0.041459    9.910440    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.006739    1.996877   10.017785    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.983708    2.006224   12.004367    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.998196    0.000674   11.993281    ( 0.0000,  0.0000,  0.0000)
  24 Au     7.001239   -0.007260   14.008637    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.000356    1.989013   14.012466    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997062    1.992912   16.031829    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.993457    0.000168   16.042215    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.974589    0.017427   17.996204    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.986722    1.971867   18.007123    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.976158    3.981427   10.005013    ( 0.0000,  0.0000,  0.0000)
  31 Au     1.008013    6.025374    9.891082    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.985697    6.014363   11.980220    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.981592    4.008960   11.998104    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.986079    4.013199   14.010249    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.999918    6.028620   14.023708    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.994323    6.024598   16.042722    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.983766    4.007479   16.035368    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.989746    4.001503   18.044425    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.984760    6.048522   18.146995    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:20:31  -115.593921  -2.97
iter:   2 10:21:30  -115.565871  -3.24  -2.65
iter:   3 10:22:29  -115.505990c -4.04  -2.83
iter:   4 10:23:29  -115.504465c -4.48  -3.03
iter:   5 10:24:28  -115.489476c -5.02  -3.04
iter:   6 10:25:28  -115.487796c -4.94  -3.45
iter:   7 10:26:27  -115.487481c -5.52  -3.66
iter:   8 10:27:27  -115.487432c -5.75  -3.74
iter:   9 10:28:26  -115.487461c -5.87  -3.92
iter:  10 10:29:26  -115.487576c -6.32  -4.09c
iter:  11 10:30:24  -115.487618c -6.52  -4.14c
iter:  12 10:31:23  -115.487484c -6.78  -3.97
iter:  13 10:32:19  -115.487441c -6.56  -4.31c
iter:  14 10:33:14  -115.487394c -7.01  -4.46c
iter:  15 10:34:09  -115.487345c -7.35  -4.58c
iter:  16 10:35:03  -115.487317c -7.53c -4.67c

Converged after 16 iterations.

Dipole moment: (-5.102044, -4.607136, 0.037963) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -198.683842
Potential:      +27.351928
External:        +0.000000
XC:             +59.894723
Entropy (-ST):   -2.214254
Local:           -2.943000
--------------------------
Free energy:   -116.594444
Extrapolated:  -115.487317

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52258    1.44852
  0   299     -0.49149    1.31618
  0   300     -0.46687    1.20150
  0   301     -0.43281    1.03401

  1   298     -0.43386    1.03927
  1   299     -0.42142    0.97708
  1   300     -0.39507    0.84653
  1   301     -0.37411    0.74619


Fermi level: -0.42601

No gap

Forces in eV/Ang:
  0 Pd   -0.00214   -0.00625   -0.01147
  1 Pd    0.00871   -0.00077    0.01436
  2 Pd   -0.00087    0.00095    0.01109
  3 Pd   -0.00102   -0.00152    0.00911
  4 Pd   -0.00804   -0.02224   -0.02318
  5 Pd    0.01371    0.00549   -0.02249
  6 Pd   -0.00886    0.00418   -0.01051
  7 Pd    0.00060   -0.00750   -0.00065
  8 Pd   -0.00812   -0.00666    0.00963
  9 Pd    0.00694    0.02246   -0.01300
 10 Pd   -0.01043    0.01080   -0.00104
 11 Au    0.00373   -0.00405   -0.00197
 12 Pd    0.00617    0.00275   -0.01362
 13 Pd    0.00587    0.00313   -0.00092
 14 Pd   -0.01092    0.01445    0.01147
 15 Pd    0.01042    0.00031    0.00090
 16 Pd    0.00213   -0.00390    0.00972
 17 Au   -0.00295    0.00590    0.00241
 18 Pd   -0.00065    0.00334    0.02277
 19 Pd    0.00521   -0.01433    0.01149
 20 Au    0.00765   -0.00214   -0.01050
 21 Pd   -0.01287    0.01045    0.01290
 22 Pd    0.00724    0.00542   -0.00536
 23 Pd   -0.00071   -0.00985   -0.01282
 24 Au    0.00629   -0.02388    0.00590
 25 Pd   -0.01614    0.01117    0.00716
 26 Pd    0.01278   -0.00114   -0.00166
 27 Pd    0.00011   -0.00293    0.00251
 28 Pd    0.00883   -0.00479    0.01483
 29 Pd   -0.00734    0.00978    0.00644
 30 Pd    0.00487    0.00336   -0.01386
 31 Au   -0.00792   -0.00123    0.00335
 32 Pd   -0.00167    0.00155   -0.02090
 33 Au   -0.00929   -0.00183    0.00891
 34 Pd    0.01641    0.02247   -0.02108
 35 Pd   -0.00881   -0.01097   -0.02366
 36 Pd    0.00223    0.00444    0.01097
 37 Au   -0.00129   -0.00862    0.01155
 38 Pd    0.00226   -0.00079    0.01476
 39 Au   -0.00560    0.00018   -0.00202

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.375    16.375   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     87.470    87.470   1.3% ||
Hamiltonian:                                13.238     0.068   0.0% |
 Atomic:                                     3.307     2.407   0.0% |
  XC Correction:                             0.900     0.900   0.0% |
 Calculate atomic Hamiltonians:              6.275     6.275   0.1% |
 Communicate:                                0.047     0.047   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 3.482     3.482   0.1% |
LCAO initialization:                        77.423     0.477   0.0% |
 LCAO eigensolver:                           8.006     0.002   0.0% |
  Calculate projections:                     0.089     0.089   0.0% |
  DenseAtomicCorrection:                     0.061     0.061   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.493     0.493   0.0% |
  Potential matrix:                          7.312     7.312   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              66.951    66.951   1.0% |
 Set positions (LCAO WFS):                   1.989     0.475   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.021     1.021   0.0% |
  ST tci:                                    0.379     0.379   0.0% |
  mktci:                                     0.112     0.112   0.0% |
PWDescriptor:                                0.583     0.583   0.0% |
Redistribute:                                0.023     0.023   0.0% |
SCF-cycle:                                6300.593   268.569   4.1% |-|
 Davidson:                                5351.800  1176.298  18.0% |------|
  Apply H:                                 416.639   409.768   6.3% |--|
   HMM T:                                    6.871     6.871   0.1% |
  Subspace diag:                           866.273     0.028   0.0% |
   calc_h_matrix:                          584.406   167.145   2.6% ||
    Apply H:                               417.260   410.136   6.3% |--|
     HMM T:                                  7.124     7.124   0.1% |
   diagonalize:                             20.982    20.982   0.3% |
   rotate_psi:                             260.857   260.857   4.0% |-|
  calc. matrices:                         1907.916  1087.328  16.6% |------|
   Apply H:                                820.588   806.725  12.3% |----|
    HMM T:                                  13.862    13.862   0.2% |
  diagonalize:                             459.497   459.497   7.0% |--|
  rotate_psi:                              525.178   525.178   8.0% |--|
 Density:                                  382.019     0.005   0.0% |
  Atomic density matrices:                   1.419     1.419   0.0% |
  Mix:                                     147.633   147.633   2.3% ||
  Multipole moments:                         0.118     0.118   0.0% |
  Pseudo density:                          232.844   232.839   3.6% ||
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              274.427     1.206   0.0% |
  Atomic:                                   75.308    57.339   0.9% |
   XC Correction:                           17.970    17.970   0.3% |
  Calculate atomic Hamiltonians:           127.150   127.150   1.9% ||
  Communicate:                               0.717     0.717   0.0% |
  Poisson:                                   1.050     1.050   0.0% |
  XC 3D grid:                               68.996    68.996   1.1% |
 Orthonormalize:                            23.777     0.002   0.0% |
  calc_s_matrix:                             4.034     4.034   0.1% |
  inverse-cholesky:                          0.458     0.458   0.0% |
  projections:                              13.034    13.034   0.2% |
  rotate_psi_s:                              6.249     6.249   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.783    36.783   0.6% |
-------------------------------------------------------------------
Total:                                              6532.491 100.0%

Memory usage: 996.83 MiB
Date: Mon Mar 27 10:35:19 2023
