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

User:   lacmarco@node250.cluster
Date:   Mon Mar 27 08:26:30 2023
Arch:   x86_64
Pid:    79883
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: 184.52 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        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdAu      AuPd      |  
 |    |Au Pd     Au Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

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 Au     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 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 Au     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 Au     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Au     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 Pd     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 Pd     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 Pd     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 Au     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 Pd     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 08:29:09  -149.552662
iter:   2 08:30:05  -141.614734  -1.28  -1.20
iter:   3 08:30:52  -156.414874  -1.40  -1.26
iter:   4 08:31:38  -133.008670  -1.49  -1.21
iter:   5 08:32:25  -124.395168  -0.64  -1.33
iter:   6 08:33:12  -119.389293  -1.74  -1.69
iter:   7 08:33:57  -118.135696  -2.23  -1.79
iter:   8 08:34:43  -118.942768  -1.86  -1.83
iter:   9 08:35:30  -116.132466  -2.47  -1.88
iter:  10 08:36:17  -115.661663  -2.69  -2.02
iter:  11 08:37:04  -115.585757  -2.62  -2.09
iter:  12 08:37:50  -115.373067c -3.14  -2.18
iter:  13 08:38:37  -115.369497c -3.08  -2.27
iter:  14 08:39:24  -115.393147c -2.98  -2.39
iter:  15 08:40:10  -115.204021c -3.67  -2.42
iter:  16 08:40:57  -115.175266c -3.99  -2.63
iter:  17 08:41:44  -115.166003c -4.05  -2.80
iter:  18 08:42:31  -115.162162c -3.88  -2.89
iter:  19 08:43:17  -115.160778c -4.73  -3.05
iter:  20 08:44:04  -115.163619c -4.90  -3.11
iter:  21 08:44:51  -115.168041c -4.87  -3.13
iter:  22 08:45:37  -115.159572c -4.98  -3.07
iter:  23 08:46:23  -115.158936c -5.30  -3.32
iter:  24 08:47:10  -115.158835c -5.48  -3.40
iter:  25 08:47:57  -115.158800c -5.57  -3.45
iter:  26 08:48:44  -115.158480c -5.56  -3.55
iter:  27 08:49:29  -115.159557c -6.03  -3.63
iter:  28 08:50:16  -115.158564c -5.79  -3.52
iter:  29 08:51:03  -115.158534c -5.63  -3.76
iter:  30 08:51:49  -115.158599c -6.40  -3.87
iter:  31 08:52:35  -115.158567c -6.48  -4.02c
iter:  32 08:53:23  -115.158567c -6.50  -4.20c
iter:  33 08:54:10  -115.158518c -7.22  -4.50c
iter:  34 08:54:57  -115.158527c -7.56c -4.23c

Converged after 34 iterations.

Dipole moment: (-5.831385, 0.144118, -0.032232) |e|*Ang

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

Kinetic:       -184.834717
Potential:      +15.470278
External:        +0.000000
XC:             +58.228755
Entropy (-ST):   -2.200944
Local:           -2.922371
--------------------------
Free energy:   -116.258999
Extrapolated:  -115.158527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51019    1.43295
  0   299     -0.47234    1.26759
  0   300     -0.44115    1.11778
  0   301     -0.40986    0.96192

  1   298     -0.45197    1.17072
  1   299     -0.42629    1.04403
  1   300     -0.35813    0.71165
  1   301     -0.34877    0.66936


Fermi level: -0.41748

No gap

Forces in eV/Ang:
  0 Pd    0.08734   -0.08778    0.19386
  1 Pd   -0.00625   -0.01089    0.25126
  2 Pd    0.17261   -0.11599   -0.07410
  3 Pd    0.00344    0.10160   -0.20541
  4 Pd    0.00363    0.28615   -0.03771
  5 Pd    0.12067   -0.25850   -0.12121
  6 Pd   -0.11912   -0.09927    0.04977
  7 Pd    0.15941    0.27217   -0.07330
  8 Au    0.00367    0.24406    0.35330
  9 Pd    0.07731   -0.04636   -0.08159
 10 Pd    0.08593    0.09794    0.17390
 11 Pd   -0.00252    0.00817    0.19934
 12 Pd    0.01437    0.10793   -0.47843
 13 Pd    0.12039   -0.10953   -0.37114
 14 Au   -0.17881   -0.36207   -0.19082
 15 Au    0.18068    0.35920   -0.23412
 16 Pd   -0.12811    0.09219    0.08297
 17 Au    0.17614   -0.37812    0.29507
 18 Pd   -0.13477   -0.17417    0.01532
 19 Au    0.12031    0.05395    0.52403
 20 Pd   -0.09098   -0.09575    0.21418
 21 Au    0.00789    0.00086   -0.28850
 22 Pd   -0.17086    0.01759    0.07397
 23 Pd    0.00051   -0.03398   -0.05671
 24 Pd    0.00030    0.25102   -0.03343
 25 Pd   -0.12504   -0.13266    0.00588
 26 Pd    0.12496   -0.12175    0.03441
 27 Pd   -0.15778    0.27821   -0.07710
 28 Pd   -0.00785    0.19710   -0.16898
 29 Pd   -0.08460    0.08943   -0.20522
 30 Pd   -0.08121    0.09160    0.19818
 31 Pd    0.00360    0.00252    0.19977
 32 Pd   -0.01761   -0.00714   -0.33050
 33 Pd   -0.11164    0.04173   -0.21899
 34 Pd    0.14166   -0.28088   -0.13778
 35 Au   -0.17472    0.17927   -0.02934
 36 Pd    0.12970    0.10604    0.05322
 37 Pd   -0.12839   -0.27675    0.18644
 38 Pd    0.12091   -0.14701   -0.02183
 39 Au   -0.12401   -0.14014    0.36487

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996943   -0.008778   10.019386    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993033    2.004359   10.025126    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.005471    1.993849   11.998038    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994001    0.010160   11.984907    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988572    0.028615   14.007124    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005724    1.979597   13.998775    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976298    1.995520   16.021320    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.009599    0.027217   16.009013    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988576    0.024406   18.057120    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.001388    2.000812   18.013632    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996803    4.020689   10.017390    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993405    6.017160   10.019934    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989647    6.027136   11.957605    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005697    3.999943   11.968334    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.970329    3.974688   13.991813    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.011725    6.052263   13.987483    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975399    6.025562   16.024640    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.011271    3.973083   16.045849    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.974732    3.993478   18.023322    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.005688    6.021738   18.074194    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.990007   -0.009575   10.021418    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.983551    2.005534    9.971150    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.982019    2.007207   12.012845    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982813   -0.003398   11.999776    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999134    0.025102   14.007552    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.970258    1.992182   14.011483    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.011601    1.993272   16.019784    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.966984    0.027821   16.008633    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998319    0.019710   18.004893    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.974302    2.014390   18.001268    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.990983    4.020055   10.019818    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983122    6.016595   10.019977    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.997344    6.015629   11.972398    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.971598    4.015068   11.983548    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.013270    3.982807   13.997118    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.965290    6.034270   14.007961    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.012075    6.026947   16.021665    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.969923    3.983221   16.034987    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.011196    3.996194   18.019608    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.970360    6.002329   18.058278    ( 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 08:56:10  -127.137838  -1.39
iter:   2 08:56:59  -188.102192  -0.92  -1.69
iter:   3 08:57:46  -123.541036  -1.61  -1.30
iter:   4 08:58:34  -116.254010  -1.99  -1.86
iter:   5 08:59:22  -115.579667  -2.62  -2.24
iter:   6 09:00:10  -115.446329  -2.84  -2.46
iter:   7 09:00:59  -115.483596c -3.53  -2.61
iter:   8 09:01:46  -115.358833c -3.90  -2.52
iter:   9 09:02:35  -115.346040c -3.77  -2.84
iter:  10 09:03:23  -115.341799c -4.27  -2.99
iter:  11 09:04:11  -115.338132c -4.61  -3.11
iter:  12 09:04:58  -115.338317c -4.75  -3.26
iter:  13 09:05:47  -115.338569c -5.12  -3.39
iter:  14 09:06:35  -115.337849c -5.48  -3.52
iter:  15 09:07:22  -115.337733c -5.10  -3.61
iter:  16 09:08:10  -115.339281c -5.56  -3.79
iter:  17 09:08:59  -115.337130c -5.62  -3.41
iter:  18 09:09:46  -115.337170c -6.25  -4.02c
iter:  19 09:10:33  -115.337211c -6.27  -4.11c
iter:  20 09:11:21  -115.337271c -6.69  -4.23c
iter:  21 09:12:10  -115.337268c -6.92  -4.29c
iter:  22 09:12:59  -115.337489c -7.03  -4.33c
iter:  23 09:13:45  -115.337244c -7.17  -4.15c
iter:  24 09:14:34  -115.337267c -7.07  -4.34c
iter:  25 09:15:23  -115.337268c -7.37  -4.63c
iter:  26 09:16:10  -115.337265c -7.76c -4.67c

Converged after 26 iterations.

Dipole moment: (-6.624334, -6.336903, -0.036676) |e|*Ang

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

Kinetic:       -189.343603
Potential:      +19.406882
External:        +0.000000
XC:             +58.652027
Entropy (-ST):   -2.215496
Local:           -2.944823
--------------------------
Free energy:   -116.445012
Extrapolated:  -115.337265

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51229    1.42430
  0   299     -0.47151    1.24403
  0   300     -0.44599    1.12083
  0   301     -0.40994    0.94125

  1   298     -0.45334    1.15690
  1   299     -0.42755    1.02925
  1   300     -0.37083    0.75100
  1   301     -0.35952    0.69872


Fermi level: -0.42170

No gap

Forces in eV/Ang:
  0 Pd    0.01571    0.01328   -0.00010
  1 Pd    0.01188   -0.02940    0.01910
  2 Pd   -0.05299   -0.03236   -0.10417
  3 Pd    0.01700    0.01056   -0.06775
  4 Pd   -0.02229    0.01565   -0.02645
  5 Pd    0.00419    0.03099   -0.02588
  6 Pd   -0.00482   -0.04371    0.00147
  7 Pd   -0.03503   -0.03296    0.07091
  8 Au   -0.02473    0.03721    0.17150
  9 Pd    0.04592   -0.07447    0.07334
 10 Pd    0.01459   -0.00269    0.03960
 11 Pd    0.01448    0.02394   -0.01215
 12 Pd    0.00551   -0.02541    0.05795
 13 Pd   -0.01639    0.03436    0.05857
 14 Au    0.08798    0.09544   -0.03835
 15 Au   -0.06173   -0.14536    0.00526
 16 Pd    0.05483   -0.00223    0.03622
 17 Au   -0.03161    0.13701   -0.10717
 18 Pd   -0.04664   -0.05806   -0.00039
 19 Au    0.02055    0.03086    0.17382
 20 Pd   -0.01555    0.00829    0.06068
 21 Au   -0.01098   -0.01990   -0.14130
 22 Pd    0.06695   -0.02122   -0.08275
 23 Pd   -0.01520    0.08141   -0.05414
 24 Pd    0.02975    0.05374   -0.10637
 25 Pd   -0.03466   -0.03608   -0.13411
 26 Pd    0.02259   -0.01167   -0.03055
 27 Pd    0.04179   -0.03427    0.07909
 28 Pd    0.01699    0.09111   -0.03929
 29 Pd   -0.04945    0.00749    0.01002
 30 Pd   -0.00859   -0.00625   -0.00232
 31 Pd   -0.01541    0.02089    0.00964
 32 Pd    0.00188    0.00964   -0.02504
 33 Pd   -0.00570   -0.04323   -0.07298
 34 Pd   -0.03502   -0.00961   -0.02435
 35 Au    0.04541   -0.02775   -0.02952
 36 Pd   -0.05058   -0.02788    0.03971
 37 Pd   -0.00886    0.03784   -0.03149
 38 Pd    0.05254   -0.06908    0.06917
 39 Au   -0.01622    0.01325    0.18655

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.999505   -0.008379   10.021494    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994180    2.001231   10.029827    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.001934    1.989270   11.986569    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995778    0.012351   11.975730    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.986331    0.033343   14.004006    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007471    1.979943   13.994801    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974503    1.989963   16.022014    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007756    0.026818   16.015468    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.986086    0.030881   18.078530    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006932    1.992685   18.020245    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.999235    4.021485   10.023342    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994859    6.019699   10.020868    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.990368    6.025715   11.958307    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005335    4.002262   11.970272    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.977377    3.980497   13.985803    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.007383    6.041313   13.985463    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.979610    6.026340   16.029253    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.009961    3.982971   16.038107    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.968488    3.985634   18.023449    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.009106    6.025486   18.097707    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.987422   -0.009772   10.029967    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.982514    2.003507    9.953539    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.987004    2.005228   12.005185    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.981263    0.004562   11.993617    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.002182    0.033344   13.996302    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.965345    1.987040   13.997824    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.015278    1.990747   16.017034    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.969537    0.027353   16.015884    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999972    0.031186   17.999025    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.968317    2.016134   18.000051    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.989217    4.020416   10.021746    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.981584    6.018760   10.023147    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.997344    6.016537   11.966224    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.969794    4.011100   11.973687    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.011235    3.978754   13.993120    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.968028    6.033390   14.004620    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.008316    6.025253   16.026310    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.967614    3.984068   16.033802    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.017894    3.987519   18.026447    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.967346    6.002153   18.081354    ( 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 09:17:22  -118.053881  -2.43
iter:   2 09:18:10  -144.952043  -1.48  -1.99
iter:   3 09:18:59  -118.157974  -2.11  -1.52
iter:   4 09:19:46  -115.483614  -2.54  -2.07
iter:   5 09:20:35  -115.390645  -3.44  -2.71
iter:   6 09:21:23  -115.374838c -4.02  -2.95
iter:   7 09:22:10  -115.369310c -4.44  -3.11
iter:   8 09:22:58  -115.373537c -4.51  -3.27
iter:   9 09:23:47  -115.365093c -5.00  -3.16
iter:  10 09:24:38  -115.364722c -5.48  -3.57
iter:  11 09:25:28  -115.364503c -5.52  -3.65
iter:  12 09:26:18  -115.364895c -5.84  -3.73
iter:  13 09:27:09  -115.364400c -5.78  -3.77
iter:  14 09:27:59  -115.364069c -6.20  -3.96
iter:  15 09:28:48  -115.364096c -6.14  -4.04c
iter:  16 09:29:38  -115.363882c -6.76  -4.25c
iter:  17 09:30:30  -115.363954c -6.97  -4.32c
iter:  18 09:31:21  -115.363938c -7.26  -4.50c
iter:  19 09:32:10  -115.364041c -7.12  -4.55c
iter:  20 09:33:00  -115.364024c -7.41c -4.51c

Converged after 20 iterations.

Dipole moment: (-6.702218, -8.183488, -0.038826) |e|*Ang

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

Kinetic:       -192.054109
Potential:      +21.669694
External:        +0.000000
XC:             +59.060798
Entropy (-ST):   -2.214626
Local:           -2.933094
--------------------------
Free energy:   -116.471337
Extrapolated:  -115.364024

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51515    1.42502
  0   299     -0.47421    1.24408
  0   300     -0.44716    1.11340
  0   301     -0.41183    0.93729

  1   298     -0.45467    1.15029
  1   299     -0.43050    1.03057
  1   300     -0.37596    0.76248
  1   301     -0.36328    0.70365


Fermi level: -0.42439

No gap

Forces in eV/Ang:
  0 Pd   -0.00023   -0.00897   -0.02580
  1 Pd    0.01447    0.00524   -0.01177
  2 Pd   -0.03458    0.01446   -0.03833
  3 Pd   -0.00702   -0.02722    0.03630
  4 Pd    0.01133   -0.01145   -0.02271
  5 Pd   -0.01718    0.00549   -0.01506
  6 Pd    0.01102    0.00240   -0.01576
  7 Pd   -0.03031   -0.05019    0.01695
  8 Au   -0.02543    0.00079    0.11177
  9 Pd    0.02503    0.00855    0.00427
 10 Pd    0.01494   -0.00148    0.00957
 11 Pd    0.00017    0.00481   -0.02598
 12 Pd   -0.01278    0.01744    0.03068
 13 Pd    0.00663   -0.00822    0.01026
 14 Au   -0.03186   -0.02595   -0.01773
 15 Au    0.01788    0.04045   -0.00824
 16 Pd    0.00157    0.03238    0.09544
 17 Au   -0.00527    0.02254    0.05681
 18 Pd   -0.00633   -0.03422   -0.02240
 19 Au    0.01208    0.00048    0.09991
 20 Pd    0.00148    0.01010   -0.00594
 21 Au   -0.00798   -0.00779   -0.12569
 22 Pd    0.02526    0.02230   -0.07601
 23 Pd    0.01208    0.00919   -0.04607
 24 Pd   -0.02359   -0.05522   -0.02829
 25 Pd    0.03896    0.03494   -0.04645
 26 Pd   -0.02427    0.02797   -0.05180
 27 Pd    0.03768   -0.07288    0.03598
 28 Pd    0.01995    0.03239   -0.01040
 29 Pd   -0.01892    0.00122    0.01912
 30 Pd   -0.01767   -0.01204   -0.02132
 31 Pd    0.00114    0.02218   -0.00387
 32 Pd    0.00580    0.00076    0.04010
 33 Pd    0.00850   -0.02921   -0.02467
 34 Pd    0.01248    0.00577   -0.02627
 35 Au   -0.00220   -0.00481   -0.00925
 36 Pd   -0.00461    0.00481    0.03169
 37 Pd    0.01254    0.04569   -0.04591
 38 Pd   -0.00746   -0.03625    0.02008
 39 Au   -0.00490    0.01530    0.09594

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.001217   -0.009852   10.019759    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.996843    2.000283   10.031739    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.995856    1.988413   11.974656    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995722    0.010042   11.975189    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.986794    0.035473   13.998918    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006460    1.979761   13.989991    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974609    1.986928   16.020334    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003129    0.020596   16.020993    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.981124    0.035508   18.107522    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.013812    1.989413   18.023991    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.003056    4.022129   10.028645    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995642    6.021770   10.018511    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988973    6.027959   11.960958    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006637    4.001815   11.971114    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.975716    3.978213   13.979220    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.008469    6.042956   13.982162    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.981490    6.031827   16.045807    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.009296    3.989753   16.043515    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.963673    3.975781   18.020359    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.013191    6.027777   18.126865    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.985862   -0.008850   10.034588    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.980852    2.001317    9.924841    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.992512    2.007472   11.990522    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982186    0.009940   11.983473    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.000397    0.030871   13.986132    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.967799    1.988761   13.983941    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.014286    1.992896   16.008275    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.975607    0.017854   16.024554    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.003684    0.042798   17.993672    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.962051    2.017630   18.001244    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.985375    4.019282   10.020582    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.980952    6.023110   10.025158    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.998101    6.017095   11.967258    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.969567    4.004983   11.963943    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.012590    3.976187   13.986609    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.968376    6.033033   14.001391    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.006246    6.025524   16.033566    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.967624    3.989859   16.027397    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.020900    3.977057   18.032857    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.964492    6.003637   18.108998    ( 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 09:34:16  -117.240399  -2.44
iter:   2 09:35:05  -137.879971  -1.62  -2.06
iter:   3 09:35:55  -117.272544  -2.22  -1.58
iter:   4 09:36:46  -115.455020  -2.69  -2.16
iter:   5 09:37:37  -115.403451  -3.61  -2.80
iter:   6 09:38:26  -115.388898c -4.06  -2.98
iter:   7 09:39:17  -115.388692c -4.62  -3.20
iter:   8 09:40:09  -115.383669c -4.69  -3.18
iter:   9 09:40:59  -115.383291c -5.11  -3.41
iter:  10 09:41:48  -115.382310c -5.56  -3.47
iter:  11 09:42:39  -115.381763c -5.61  -3.60
iter:  12 09:43:29  -115.381647c -5.51  -3.80
iter:  13 09:44:19  -115.381967c -6.06  -3.91
iter:  14 09:45:08  -115.381417c -6.30  -4.02c
iter:  15 09:45:59  -115.381458c -6.22  -3.95
iter:  16 09:46:49  -115.381320c -6.70  -4.28c
iter:  17 09:47:38  -115.381373c -6.91  -4.31c
iter:  18 09:48:28  -115.381284c -6.90  -4.38c
iter:  19 09:49:18  -115.381275c -7.37  -4.66c
iter:  20 09:50:09  -115.381304c -7.65c -4.76c

Converged after 20 iterations.

Dipole moment: (-6.686435, -8.276178, -0.041214) |e|*Ang

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

Kinetic:       -195.185140
Potential:      +24.245713
External:        +0.000000
XC:             +59.602550
Entropy (-ST):   -2.212026
Local:           -2.938415
--------------------------
Free energy:   -116.487318
Extrapolated:  -115.381304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51760    1.41846
  0   299     -0.47897    1.24742
  0   300     -0.45065    1.11061
  0   301     -0.41373    0.92662

  1   298     -0.45798    1.14665
  1   299     -0.43559    1.03576
  1   300     -0.38258    0.77467
  1   301     -0.36754    0.70459


Fermi level: -0.42844

No gap

Forces in eV/Ang:
  0 Pd    0.00444   -0.00943   -0.04134
  1 Pd   -0.00385    0.00324   -0.03274
  2 Pd   -0.00381    0.01278   -0.01912
  3 Pd   -0.01818    0.00130    0.02521
  4 Pd   -0.00454   -0.02149    0.00589
  5 Pd   -0.00884    0.00486    0.00252
  6 Pd    0.00730   -0.00910    0.00141
  7 Pd   -0.02412   -0.02445    0.01654
  8 Au    0.00130    0.00925    0.04101
  9 Pd   -0.00975    0.01774   -0.01984
 10 Pd    0.00409    0.00681   -0.01948
 11 Pd   -0.00309   -0.00480   -0.01485
 12 Pd   -0.00740    0.00427    0.01094
 13 Pd   -0.00175   -0.00131    0.00690
 14 Au   -0.00402    0.00435    0.03517
 15 Au   -0.00869    0.00912    0.04798
 16 Pd   -0.00361    0.00853    0.05802
 17 Au   -0.00915    0.00735    0.04089
 18 Pd    0.00082   -0.00744   -0.00865
 19 Au    0.00813   -0.00856    0.02567
 20 Pd   -0.00086   -0.00447   -0.04654
 21 Au    0.00781    0.00635   -0.08221
 22 Pd    0.00285    0.00409   -0.01393
 23 Pd    0.01055   -0.00885   -0.01486
 24 Pd    0.01327   -0.01627    0.03507
 25 Pd    0.01245   -0.01466    0.03673
 26 Pd   -0.00446    0.00326   -0.06561
 27 Pd    0.01433   -0.01810   -0.01858
 28 Pd    0.00606   -0.00721    0.01107
 29 Pd    0.00817    0.00016   -0.00686
 30 Pd   -0.00511    0.01281   -0.03817
 31 Pd    0.00229   -0.00041   -0.01665
 32 Pd    0.01220   -0.01946    0.01465
 33 Pd    0.00904    0.00404   -0.02726
 34 Pd   -0.00268    0.01906    0.00071
 35 Au    0.00684    0.01292    0.01591
 36 Pd    0.01255   -0.00131    0.03226
 37 Pd    0.00926    0.03506   -0.00073
 38 Pd   -0.01288    0.00803   -0.00496
 39 Au   -0.01123   -0.01731    0.02047

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.002748   -0.011480   10.014232    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.997221    1.999925   10.028799    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993233    1.989051   11.966956    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993579    0.010039   11.976738    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.985926    0.034120   13.997814    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005375    1.980285   13.988317    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975243    1.983904   16.020226    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.998451    0.015764   16.025728    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.979568    0.039205   18.124502    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.015309    1.989508   18.023411    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.005072    4.023400   10.028546    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995682    6.022112   10.016171    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987746    6.028935   11.962984    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006748    4.001861   11.972393    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.975853    3.978996   13.981064    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.006943    6.042925   13.987246    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982154    6.034595   16.058765    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.007766    3.994014   16.049244    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.961373    3.970753   18.018418    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.016005    6.027906   18.142286    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.984844   -0.009291   10.031155    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.981288    2.001244    9.903109    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.995105    2.008280   11.983526    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.983575    0.011517   11.977729    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.002228    0.029589   13.986205    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.969201    1.986298   13.982867    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.014126    1.993400   15.996732    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.979476    0.013001   16.025548    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.005750    0.046961   17.992648    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.960426    2.018392   18.000320    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.983333    4.020810   10.015602    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.980830    6.024572   10.024109    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999923    6.014787   11.968255    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.970348    4.003257   11.955920    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.012315    3.977218   13.984231    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.969760    6.034615   14.002083    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.006807    6.025186   16.040620    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.968403    3.996072   16.025512    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.021180    3.973813   18.035040    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.961655    6.001603   18.123165    ( 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 09:51:23  -115.528968  -2.99
iter:   2 09:52:14  -115.499133  -3.12  -2.58
iter:   3 09:53:06  -115.557301c -3.72  -2.75
iter:   4 09:53:56  -115.391594c -4.23  -2.58
iter:   5 09:54:47  -115.389636c -5.01  -3.32
iter:   6 09:55:40  -115.387945c -4.95  -3.44
iter:   7 09:56:32  -115.387609c -5.51  -3.65
iter:   8 09:57:22  -115.387625c -5.89  -3.76
iter:   9 09:58:15  -115.387564c -5.78  -3.88
iter:  10 09:59:08  -115.388538c -6.15  -3.96
iter:  11 10:00:01  -115.387625c -6.38  -3.78
iter:  12 10:00:51  -115.387547c -6.80  -4.18c
iter:  13 10:01:44  -115.387490c -6.56  -4.31c
iter:  14 10:02:37  -115.387430c -6.90  -4.44c
iter:  15 10:03:31  -115.387406c -7.33  -4.56c
iter:  16 10:04:21  -115.387340c -7.30  -4.67c
iter:  17 10:05:15  -115.387425c -7.70c -4.56c

Converged after 17 iterations.

Dipole moment: (-6.582174, -8.033288, -0.041282) |e|*Ang

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

Kinetic:       -197.604566
Potential:      +26.257922
External:        +0.000000
XC:             +60.006209
Entropy (-ST):   -2.210248
Local:           -2.941866
--------------------------
Free energy:   -116.492549
Extrapolated:  -115.387425

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51944    1.41463
  0   299     -0.48139    1.24580
  0   300     -0.45361    1.11155
  0   301     -0.41526    0.92045

  1   298     -0.46126    1.14914
  1   299     -0.44034    1.04566
  1   300     -0.38657    0.78047
  1   301     -0.37004    0.70338


Fermi level: -0.43121

No gap

Forces in eV/Ang:
  0 Pd    0.00281   -0.00866   -0.03141
  1 Pd   -0.00462    0.00405   -0.02633
  2 Pd   -0.00402    0.01254    0.00742
  3 Pd    0.00295   -0.00337    0.01248
  4 Pd    0.00379   -0.00965    0.00831
  5 Pd   -0.00849   -0.00202    0.00788
  6 Pd    0.00209   -0.00586    0.00231
  7 Pd   -0.00189   -0.00053    0.01227
  8 Au    0.00092    0.00083    0.00343
  9 Pd   -0.00571    0.01331   -0.02574
 10 Pd    0.00349    0.01135   -0.03144
 11 Pd   -0.00288   -0.00431    0.00105
 12 Pd    0.00560   -0.00288   -0.00477
 13 Pd   -0.00322    0.00169   -0.00288
 14 Au   -0.01326   -0.00442    0.02441
 15 Au    0.00379    0.01144    0.02901
 16 Pd   -0.01187    0.00456    0.03548
 17 Au    0.00344   -0.01082    0.01574
 18 Pd   -0.00009    0.00404    0.01061
 19 Au    0.00082   -0.00363   -0.00222
 20 Pd   -0.00253   -0.00893   -0.03265
 21 Au    0.00629    0.00560   -0.03024
 22 Pd    0.00343   -0.00525    0.00579
 23 Pd   -0.00154    0.00043   -0.01204
 24 Pd   -0.00647   -0.01752    0.02408
 25 Pd    0.01528    0.00783    0.02603
 26 Pd   -0.00383    0.00066   -0.00610
 27 Pd    0.00234    0.00347    0.00486
 28 Pd    0.00196   -0.00587    0.00361
 29 Pd    0.00315   -0.00155   -0.02703
 30 Pd   -0.00234    0.01084   -0.03077
 31 Pd    0.00431   -0.00390   -0.02301
 32 Pd   -0.00742    0.00109    0.00773
 33 Pd    0.00935   -0.00496    0.00326
 34 Pd    0.00508    0.01733    0.00723
 35 Au    0.00338   -0.00293    0.00828
 36 Pd    0.01038    0.00438    0.01203
 37 Pd    0.00162    0.00306    0.01319
 38 Pd   -0.01006    0.00204   -0.01468
 39 Au   -0.00086   -0.00984   -0.00839

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.359    16.359   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     76.828    76.828   1.3% ||
Hamiltonian:                                14.336     0.057   0.0% |
 Atomic:                                     6.224     5.240   0.1% |
  XC Correction:                             0.984     0.984   0.0% |
 Calculate atomic Hamiltonians:              4.893     4.893   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.040     0.040   0.0% |
 XC 3D grid:                                 3.120     3.120   0.1% |
LCAO initialization:                       103.841     0.642   0.0% |
 LCAO eigensolver:                          10.560     0.001   0.0% |
  Calculate projections:                     0.098     0.098   0.0% |
  DenseAtomicCorrection:                     0.081     0.081   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.550     0.550   0.0% |
  Potential matrix:                          9.788     9.788   0.2% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                              90.394    90.394   1.5% ||
 Set positions (LCAO WFS):                   2.245     0.482   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.235     1.235   0.0% |
  ST tci:                                    0.404     0.404   0.0% |
  mktci:                                     0.121     0.121   0.0% |
PWDescriptor:                                0.753     0.753   0.0% |
Redistribute:                                0.023     0.023   0.0% |
SCF-cycle:                                5696.745   443.663   7.5% |--|
 Davidson:                                4582.402   951.385  16.0% |-----|
  Apply H:                                 459.046   451.212   7.6% |--|
   HMM T:                                    7.835     7.835   0.1% |
  Subspace diag:                           789.203     0.032   0.0% |
   calc_h_matrix:                          566.443   124.311   2.1% ||
    Apply H:                               442.132   433.569   7.3% |--|
     HMM T:                                  8.564     8.564   0.1% |
   diagonalize:                             22.853    22.853   0.4% |
   rotate_psi:                             199.875   199.875   3.4% ||
  calc. matrices:                         1690.843   808.763  13.6% |----|
   Apply H:                                882.080   866.241  14.6% |-----|
    HMM T:                                  15.840    15.840   0.3% |
  diagonalize:                             319.024   319.024   5.4% |-|
  rotate_psi:                              372.900   372.900   6.3% |--|
 Density:                                  385.414     0.006   0.0% |
  Atomic density matrices:                   1.928     1.928   0.0% |
  Mix:                                     137.149   137.149   2.3% ||
  Multipole moments:                         0.108     0.108   0.0% |
  Pseudo density:                          246.223   246.216   4.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              268.709     1.102   0.0% |
  Atomic:                                   88.897    68.452   1.2% |
   XC Correction:                           20.445    20.445   0.3% |
  Calculate atomic Hamiltonians:           110.795   110.795   1.9% ||
  Communicate:                               0.028     0.028   0.0% |
  Poisson:                                   0.924     0.924   0.0% |
  XC 3D grid:                               66.963    66.963   1.1% |
 Orthonormalize:                            16.557     0.002   0.0% |
  calc_s_matrix:                             2.515     2.515   0.0% |
  inverse-cholesky:                          0.290     0.290   0.0% |
  projections:                               9.456     9.456   0.2% |
  rotate_psi_s:                              4.294     4.294   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      32.887    32.887   0.6% |
-------------------------------------------------------------------
Total:                                              5941.774 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 10:05:32 2023
