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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 08:42:40 2023
Arch:   x86_64
Pid:    93494
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: 182.27 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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  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 08:44:59  -148.079421
iter:   2 08:45:39  -138.426277  -1.31  -1.21
iter:   3 08:46:17  -134.864910  -1.49  -1.27
iter:   4 08:46:54  -175.826441  -0.71  -1.31
iter:   5 08:47:32  -129.990962  -0.78  -1.25
iter:   6 08:48:13  -119.382899  -1.74  -1.74
iter:   7 08:48:54  -117.093111  -2.16  -1.82
iter:   8 08:49:34  -118.557110  -1.79  -1.86
iter:   9 08:50:14  -115.472707  -2.84  -1.83
iter:  10 08:50:50  -115.243089  -2.76  -2.00
iter:  11 08:51:23  -114.987860  -2.46  -2.06
iter:  12 08:51:55  -114.893600  -3.15  -2.22
iter:  13 08:52:29  -114.790119c -3.42  -2.25
iter:  14 08:53:03  -114.680110c -3.00  -2.32
iter:  15 08:53:37  -114.585308c -3.12  -2.49
iter:  16 08:54:09  -114.582083c -4.06  -2.72
iter:  17 08:54:42  -114.584853c -3.81  -2.74
iter:  18 08:55:16  -114.560291c -3.88  -2.81
iter:  19 08:55:50  -114.561221c -4.50  -3.02
iter:  20 08:56:22  -114.558546c -5.20  -3.10
iter:  21 08:56:55  -114.557474c -4.88  -3.15
iter:  22 08:57:29  -114.557369c -5.07  -3.31
iter:  23 08:58:03  -114.557043c -5.32  -3.44
iter:  24 08:58:36  -114.557079c -5.82  -3.77
iter:  25 08:59:09  -114.557131c -6.46  -3.81
iter:  26 08:59:42  -114.556942c -6.46  -3.88
iter:  27 09:00:16  -114.556823c -6.00  -3.97
iter:  28 09:00:48  -114.556702c -6.76  -4.20c
iter:  29 09:01:20  -114.556751c -7.21  -4.37c
iter:  30 09:01:54  -114.556754c -7.20  -4.36c
iter:  31 09:02:28  -114.556757c -7.18  -4.58c
iter:  32 09:03:02  -114.556792c -7.94c -4.51c

Converged after 32 iterations.

Dipole moment: (-3.325635, -0.119819, -0.040194) |e|*Ang

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

Kinetic:       -177.203544
Potential:      +10.407191
External:        +0.000000
XC:             +56.294097
Entropy (-ST):   -2.206910
Local:           -2.951081
--------------------------
Free energy:   -115.660247
Extrapolated:  -114.556792

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47722    1.39607
  0   299     -0.44784    1.26557
  0   300     -0.42215    1.14265
  0   301     -0.40595    1.06256

  1   298     -0.44286    1.24225
  1   299     -0.42603    1.16162
  1   300     -0.41537    1.10928
  1   301     -0.34715    0.77266


Fermi level: -0.39342

No gap

Forces in eV/Ang:
  0 Pd    0.12788   -0.00522    0.09174
  1 Pd   -0.11846   -0.00192    0.06151
  2 Pd    0.11745    0.11536   -0.34373
  3 Pd   -0.23276   -0.11467   -0.25589
  4 Pd    0.00505   -0.26497   -0.01915
  5 Au   -0.16676    0.16873   -0.01855
  6 Pd   -0.12943   -0.03617    0.17946
  7 Au   -0.20441   -0.15559    0.10431
  8 Pd   -0.13093   -0.00155   -0.10792
  9 Pd    0.00521    0.11506    0.03180
 10 Pd   -0.00488    0.00221    0.23369
 11 Pd   -0.11893    0.00140    0.10167
 12 Pd    0.11235   -0.11330   -0.08629
 13 Pd   -0.22130    0.10765   -0.22022
 14 Pd    0.00051    0.29240    0.00223
 15 Pd   -0.12661   -0.13102   -0.03475
 16 Pd   -0.12168    0.02881   -0.06173
 17 Pd    0.15985    0.10299    0.04762
 18 Au    0.00092   -0.00500    0.31983
 19 Pd    0.00073   -0.10912   -0.02112
 20 Pd   -0.11572   -0.00093   -0.16181
 21 Pd    0.11213    0.12703   -0.07505
 22 Au   -0.17528    0.16975   -0.49327
 23 Au    0.33642   -0.16354   -0.31396
 24 Pd    0.00084   -0.28523    0.28618
 25 Au    0.16937    0.16976    0.34970
 26 Pd    0.12598    0.28527    0.23527
 27 Pd    0.15283   -0.10611    0.09959
 28 Au    0.18100    0.00572    0.46194
 29 Pd   -0.00856   -0.00936   -0.09311
 30 Pd    0.00572    0.00253   -0.04264
 31 Pd    0.11417   -0.11861   -0.03080
 32 Au   -0.16947   -0.16479   -0.13624
 33 Pd    0.24067    0.11170   -0.21209
 34 Pd   -0.00632    0.27942    0.24641
 35 Pd    0.13115   -0.13645    0.24784
 36 Pd    0.11942   -0.27349   -0.01744
 37 Pd   -0.14741    0.09841    0.05530
 38 Pd   -0.00712    0.00321   -0.25104
 39 Pd   -0.00259    0.00942   -0.14068

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000997   -0.000522   10.009174    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.981811    2.005256   10.006151    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999954    2.016983   11.971075    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.970381   -0.011467   11.979858    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988714   -0.026497   14.008980    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976981    2.022321   14.009039    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975267    2.001830   16.034288    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.973216   -0.015559   16.026773    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.975116   -0.000155   18.010998    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994177    2.016953   18.024970    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987722    4.011116   10.023369    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.981763    6.016482   10.010167    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999444    6.005012   11.996818    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.971526    4.021660   11.983426    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988260    4.040135   14.011117    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980996    6.003240   14.007420    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976041    6.019223   16.010169    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009642    4.021194   16.021104    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988301    4.010395   18.053772    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993730    6.005430   18.019677    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.987531   -0.000093    9.983819    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.993974    2.018150    9.992495    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.981576    2.022423   11.956120    ( 0.0000,  0.0000,  0.0000)
  23 Au     1.016403   -0.016354   11.974052    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999188   -0.028523   14.039513    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.999698    2.022424   14.045865    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.011702    2.033974   16.039869    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.998044   -0.010611   16.026301    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.017204    0.000572   18.067984    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.981906    2.004511   18.012479    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999676    4.011148    9.995736    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.994178    6.004481    9.996920    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.982156    5.999863   11.991823    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.006829    4.022065   11.984239    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998472    4.038837   14.035536    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.995877    6.002697   14.035679    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.011046    5.988993   16.014598    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.968021    4.020735   16.021872    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998392    4.011216   17.996685    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982503    6.017285   18.007722    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  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 09:03:52  -119.401063  -1.49
iter:   2 09:04:26  -132.647349  -1.56  -1.90
iter:   3 09:04:59  -117.057919  -1.86  -1.63
iter:   4 09:05:32  -115.132110  -2.62  -2.05
iter:   5 09:06:06  -115.135405  -2.92  -2.40
iter:   6 09:06:40  -114.789547  -3.37  -2.30
iter:   7 09:07:14  -114.725262  -3.45  -2.67
iter:   8 09:07:47  -114.712689c -3.77  -2.83
iter:   9 09:08:19  -114.706622c -4.12  -2.92
iter:  10 09:08:54  -114.704187c -4.83  -3.08
iter:  11 09:09:27  -114.703120c -4.96  -3.12
iter:  12 09:10:00  -114.704218c -4.64  -3.21
iter:  13 09:10:33  -114.702355c -4.95  -3.28
iter:  14 09:11:08  -114.702539c -5.45  -3.44
iter:  15 09:11:42  -114.702030c -5.17  -3.56
iter:  16 09:12:15  -114.701866c -5.38  -3.64
iter:  17 09:12:48  -114.701498c -5.89  -3.72
iter:  18 09:13:22  -114.701171c -5.83  -3.68
iter:  19 09:13:56  -114.701338c -5.91  -3.84
iter:  20 09:14:28  -114.701029c -6.60  -3.91
iter:  21 09:15:02  -114.701083c -6.44  -4.13c
iter:  22 09:15:37  -114.701029c -6.67  -4.18c
iter:  23 09:16:10  -114.701179c -7.00  -4.36c
iter:  24 09:16:44  -114.701128c -6.94  -4.24c
iter:  25 09:17:17  -114.701117c -7.15  -4.58c
iter:  26 09:17:50  -114.701141c -7.69c -4.64c

Converged after 26 iterations.

Dipole moment: (-2.249911, 4.893712, -0.042895) |e|*Ang

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

Kinetic:       -182.632558
Potential:      +15.213277
External:        +0.000000
XC:             +56.813379
Entropy (-ST):   -2.222754
Local:           -2.983861
--------------------------
Free energy:   -115.812518
Extrapolated:  -114.701141

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47049    1.35836
  0   299     -0.44606    1.24762
  0   300     -0.42055    1.12468
  0   301     -0.40940    1.06944

  1   298     -0.44736    1.25368
  1   299     -0.42234    1.13346
  1   300     -0.40711    1.05804
  1   301     -0.35923    0.82066


Fermi level: -0.39549

No gap

Forces in eV/Ang:
  0 Pd    0.09232   -0.02670   -0.11335
  1 Pd   -0.10620    0.00948   -0.12016
  2 Pd   -0.03722    0.01681    0.01174
  3 Pd    0.00719    0.00697    0.02572
  4 Pd   -0.00731   -0.02039   -0.08638
  5 Au    0.02416   -0.01628   -0.01826
  6 Pd    0.04442    0.08613    0.10279
  7 Au    0.11725    0.01806    0.09886
  8 Pd   -0.07260   -0.02462    0.01589
  9 Pd    0.01363    0.03085    0.00020
 10 Pd    0.00369    0.03062   -0.03224
 11 Pd   -0.07893   -0.01211   -0.07926
 12 Pd    0.01144   -0.03669   -0.01802
 13 Pd   -0.03694    0.00317   -0.03555
 14 Pd    0.00426    0.05950    0.05303
 15 Pd   -0.02270   -0.01895   -0.01512
 16 Pd   -0.01120   -0.12348    0.09351
 17 Pd   -0.10380    0.01818    0.05737
 18 Au   -0.01061    0.02276    0.16250
 19 Pd    0.01219   -0.04540    0.00282
 20 Pd   -0.03507   -0.04409   -0.08585
 21 Pd    0.06875    0.06080   -0.09778
 22 Au    0.10310   -0.05081    0.13651
 23 Au   -0.10093    0.05519    0.05453
 24 Pd    0.04391    0.02468   -0.00994
 25 Au   -0.05531   -0.04351   -0.18402
 26 Pd   -0.06277   -0.08986    0.06873
 27 Pd   -0.05589   -0.02587    0.05062
 28 Au    0.02221   -0.01777    0.17013
 29 Pd    0.01137    0.02000    0.00372
 30 Pd    0.00342    0.05710   -0.14909
 31 Pd    0.04962   -0.07779   -0.09484
 32 Au    0.05766    0.03903    0.00425
 33 Pd    0.00243   -0.01445    0.03350
 34 Pd    0.00386   -0.01844   -0.11538
 35 Pd   -0.00620    0.00176   -0.06202
 36 Pd   -0.01712    0.09193    0.11296
 37 Pd    0.11546    0.04199    0.13308
 38 Pd    0.00195    0.03422   -0.02729
 39 Pd    0.01351   -0.02213   -0.02164

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.011645   -0.003152    9.999618    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.969968    2.006136    9.995515    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998051    2.020224   11.967340    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.967779   -0.012420   11.978703    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988086   -0.032195   14.000438    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976936    2.023148   14.007029    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977690    2.009565   16.046667    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.981552   -0.016028   16.037712    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.966314   -0.002535   18.010993    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995556    2.021533   18.025439    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988006    4.014079   10.023585    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.972525    6.015342   10.004016    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.002128    5.999897   11.993872    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.964860    4.023485   11.976908    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988676    4.049965   14.016226    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977032    5.999573   14.005482    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973248    6.007807   16.018249    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.001963    4.024390   16.027271    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.987298    4.012503   18.073852    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994907    5.999541   18.019649    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.982537   -0.004328    9.973311    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.002142    2.025768    9.982071    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.988970    2.019958   11.962217    ( 0.0000,  0.0000,  0.0000)
  23 Au     1.011496   -0.013381   11.974834    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.003404   -0.030192   14.042607    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.996797    2.020657   14.033190    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.007473    2.029404   16.049776    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.994853   -0.014589   16.032555    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.021889   -0.001049   18.090804    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982873    2.006294   18.011519    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.000084    4.016651    9.980858    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.000543    5.995356    9.987404    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.985281    6.001271   11.990303    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.010464    4.022260   11.984448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998752    4.041021   14.027972    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.997137    6.000937   14.033244    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.011095    5.993929   16.025167    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.976991    4.026147   16.035396    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998478    4.014538   17.990523    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983760    6.015299   18.003661    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  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 09:18:43  -115.548084  -2.42
iter:   2 09:19:16  -118.069375  -2.34  -2.25
iter:   3 09:19:49  -115.825769  -2.55  -2.00
iter:   4 09:20:24  -114.774250  -3.33  -2.21
iter:   5 09:20:57  -114.744893  -3.85  -2.88
iter:   6 09:21:31  -114.735234c -4.37  -3.03
iter:   7 09:22:03  -114.730017c -4.51  -3.22
iter:   8 09:22:37  -114.729514c -4.89  -3.41
iter:   9 09:23:11  -114.729006c -5.57  -3.51
iter:  10 09:23:54  -114.729191c -5.76  -3.55
iter:  11 09:24:37  -114.729075c -5.42  -3.65
iter:  12 09:25:21  -114.729230c -6.01  -3.87
iter:  13 09:26:04  -114.729052c -6.39  -3.96
iter:  14 09:26:47  -114.728944c -6.23  -4.03c
iter:  15 09:27:30  -114.729058c -6.27  -4.25c
iter:  16 09:28:11  -114.728815c -6.80  -4.20c
iter:  17 09:28:55  -114.728835c -7.20  -4.37c
iter:  18 09:29:39  -114.728824c -7.05  -4.52c
iter:  19 09:30:22  -114.728849c -7.54c -4.63c

Converged after 19 iterations.

Dipole moment: (-1.953660, 5.829420, -0.046289) |e|*Ang

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

Kinetic:       -186.054621
Potential:      +18.065012
External:        +0.000000
XC:             +57.346139
Entropy (-ST):   -2.224966
Local:           -2.972895
--------------------------
Free energy:   -115.841332
Extrapolated:  -114.728849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47259    1.35748
  0   299     -0.44872    1.24928
  0   300     -0.42195    1.12019
  0   301     -0.41254    1.07359

  1   298     -0.45119    1.26083
  1   299     -0.42612    1.14068
  1   300     -0.40398    1.03090
  1   301     -0.36517    0.83832


Fermi level: -0.39779

No gap

Forces in eV/Ang:
  0 Pd    0.01518   -0.02499   -0.06444
  1 Pd   -0.02055    0.01436   -0.05272
  2 Pd   -0.02088   -0.01039    0.01676
  3 Pd    0.04422    0.02395    0.00847
  4 Pd    0.01351    0.01591    0.02725
  5 Au    0.00125   -0.02044    0.02279
  6 Pd    0.01322    0.01876   -0.00574
  7 Au    0.01929    0.00936    0.03138
  8 Pd   -0.02905   -0.02589    0.01306
  9 Pd    0.00946    0.01405    0.03306
 10 Pd   -0.00193    0.02089   -0.07023
 11 Pd   -0.02823   -0.01127   -0.06629
 12 Pd   -0.03908    0.02602   -0.03433
 13 Pd    0.04774   -0.03643   -0.03244
 14 Pd   -0.01157   -0.03865    0.03186
 15 Pd    0.02522    0.02461    0.02488
 16 Pd    0.03295   -0.00140    0.05682
 17 Pd   -0.03852   -0.00829    0.00671
 18 Au    0.00255    0.01005    0.16835
 19 Pd    0.00297   -0.01375    0.03713
 20 Pd   -0.01999   -0.01576   -0.03104
 21 Pd    0.02965    0.02653   -0.05440
 22 Au   -0.00566   -0.00884   -0.03925
 23 Au   -0.03190   -0.00333   -0.07843
 24 Pd   -0.00500    0.00925    0.00159
 25 Au    0.01003    0.00509    0.02030
 26 Pd   -0.00741   -0.03911   -0.01009
 27 Pd   -0.01927    0.02557   -0.00959
 28 Au    0.00740   -0.00867    0.13968
 29 Pd   -0.00117    0.01486    0.02729
 30 Pd   -0.00806    0.01253   -0.06393
 31 Pd    0.03519   -0.02263   -0.04896
 32 Au    0.02069    0.02498   -0.05155
 33 Pd   -0.02663   -0.00480   -0.00361
 34 Pd    0.00145   -0.02265   -0.00399
 35 Pd   -0.02059    0.00948   -0.02299
 36 Pd   -0.02023    0.04487    0.02942
 37 Pd    0.02688   -0.04468    0.00547
 38 Pd    0.00164    0.01982    0.00792
 39 Pd    0.00534   -0.00907    0.04751

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.019214   -0.007830    9.986906    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.961172    2.008515    9.983785    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.994953    2.020866   11.966093    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.971474   -0.010152   11.977943    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989714   -0.033996   14.000314    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976162    2.021613   14.009198    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.979889    2.015422   16.052385    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.986814   -0.015802   16.047534    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.957621   -0.007205   18.012207    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.997515    2.026170   18.030423    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987836    4.018317   10.015215    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.963819    6.013275    9.992620    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998514    6.000606   11.987305    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.967297    4.019831   11.968266    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987254    4.050599   14.022946    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978069    6.000632   14.007884    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975910    6.002684   16.029409    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994072    4.025235   16.031217    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.987211    4.014814   18.107995    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995850    5.994395   18.024684    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.976887   -0.008413    9.963410    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.010530    2.033560    9.969442    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.990503    2.018573   11.956732    ( 0.0000,  0.0000,  0.0000)
  23 Au     1.006744   -0.013429   11.962529    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.004592   -0.031237   14.045800    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.997840    2.021522   14.032308    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.005258    2.023514   16.054097    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.991602   -0.013396   16.034564    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.026013   -0.002945   18.122973    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983094    2.009104   18.014369    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999177    4.020861    9.965098    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.008909    5.987482    9.976182    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.988608    6.004455   11.981699    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.009720    4.022302   11.982859    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999043    4.040401   14.025416    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.995564    6.000712   14.030341    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.008968    6.000848   16.033873    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983909    4.022893   16.042493    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998704    4.018793   17.987481    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.985049    6.013205   18.007676    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  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 09:31:27  -115.595631  -2.45
iter:   2 09:32:10  -115.456735  -2.37  -2.20
iter:   3 09:32:54  -115.637590c -2.96  -2.39
iter:   4 09:33:36  -114.782493  -3.47  -2.23
iter:   5 09:34:13  -114.755043  -4.46  -2.84
iter:   6 09:34:52  -114.748473c -4.32  -3.10
iter:   7 09:35:29  -114.746126c -4.80  -3.25
iter:   8 09:36:06  -114.745304c -5.11  -3.45
iter:   9 09:36:42  -114.744940c -5.58  -3.53
iter:  10 09:37:20  -114.747959c -5.62  -3.59
iter:  11 09:37:59  -114.744995c -5.42  -3.43
iter:  12 09:38:37  -114.745142c -5.99  -3.92
iter:  13 09:39:12  -114.745100c -6.16  -4.00
iter:  14 09:39:49  -114.745026c -6.39  -4.16c
iter:  15 09:40:28  -114.744920c -6.40  -4.27c
iter:  16 09:41:05  -114.744734c -6.81  -4.36c
iter:  17 09:41:42  -114.744855c -7.26  -4.42c
iter:  18 09:42:18  -114.744763c -7.38  -4.52c
iter:  19 09:42:50  -114.744773c -7.44c -4.76c

Converged after 19 iterations.

Dipole moment: (-1.794918, 6.482331, -0.050026) |e|*Ang

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

Kinetic:       -190.673070
Potential:      +21.906273
External:        +0.000000
XC:             +58.120198
Entropy (-ST):   -2.226058
Local:           -2.985145
--------------------------
Free energy:   -115.857802
Extrapolated:  -114.744773

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47686    1.36455
  0   299     -0.45121    1.24854
  0   300     -0.42220    1.10839
  0   301     -0.41550    1.07516

  1   298     -0.45593    1.27056
  1   299     -0.43016    1.14754
  1   300     -0.40123    1.00400
  1   301     -0.37134    0.85554


Fermi level: -0.40043

No gap

Forces in eV/Ang:
  0 Pd   -0.01624    0.00109   -0.01813
  1 Pd    0.01433    0.00431   -0.01069
  2 Pd    0.00072   -0.02464    0.00300
  3 Pd    0.01489    0.00921   -0.01038
  4 Pd   -0.00597    0.01255    0.03514
  5 Au    0.00638   -0.00771    0.00658
  6 Pd    0.00535   -0.01613    0.01223
  7 Au   -0.01901    0.01517    0.03386
  8 Pd    0.00438    0.00059    0.00411
  9 Pd    0.00328   -0.00519    0.03065
 10 Pd    0.00393   -0.00431   -0.04948
 11 Pd    0.01338   -0.00566   -0.02518
 12 Pd    0.00073    0.02318    0.01177
 13 Pd    0.03586   -0.00454    0.00493
 14 Pd    0.00883   -0.02038   -0.02498
 15 Pd    0.02281    0.01039   -0.00552
 16 Pd    0.00980    0.02983    0.01539
 17 Pd    0.00734   -0.01738    0.00536
 18 Au    0.00176   -0.01313    0.08750
 19 Pd    0.00407    0.01233    0.05053
 20 Pd   -0.01189    0.00658   -0.02010
 21 Pd   -0.00259    0.00053   -0.01842
 22 Au   -0.01831    0.00989   -0.08067
 23 Au    0.02002    0.01412   -0.06616
 24 Pd   -0.00569    0.01053   -0.02555
 25 Au    0.00397   -0.01696    0.03285
 26 Pd    0.01003   -0.01078   -0.00675
 27 Pd   -0.00552    0.01984   -0.00057
 28 Au   -0.00480    0.00702    0.05407
 29 Pd   -0.00484    0.00403    0.02468
 30 Pd   -0.00512   -0.00939   -0.01424
 31 Pd    0.00097    0.00685   -0.03514
 32 Au   -0.02576   -0.01684   -0.04358
 33 Pd   -0.03175   -0.00800   -0.01839
 34 Pd   -0.00853   -0.00389    0.03072
 35 Pd   -0.00743    0.01277    0.01205
 36 Pd    0.00822   -0.00135   -0.00700
 37 Pd   -0.01568   -0.01798   -0.01455
 38 Pd    0.00284   -0.00154    0.00772
 39 Pd   -0.00670   -0.00453    0.04697

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.021660   -0.009509    9.978496    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.957810    2.009944    9.976376    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993727    2.018324   11.965323    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.973831   -0.008518   11.976055    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989022   -0.034128   14.002873    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976994    2.020297   14.010059    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.981958    2.016719   16.059047    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.987828   -0.013597   16.057886    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.953745   -0.008882   18.013137    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998843    2.027762   18.036137    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988459    4.019529   10.006053    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.961113    6.011644    9.984489    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998541    6.002682   11.986705    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.971207    4.018828   11.965210    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988343    4.050540   14.022347    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980515    6.001366   14.007066    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.977174    6.002456   16.036613    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990984    4.023790   16.034700    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.987148    4.014054   18.134263    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.997005    5.993333   18.033184    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.972454   -0.009638    9.955204    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.014419    2.037597    9.960841    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.990479    2.018875   11.945826    ( 0.0000,  0.0000,  0.0000)
  23 Au     1.006941   -0.010410   11.950513    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.005287   -0.030281   14.043565    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.997699    2.018629   14.032931    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.004891    2.019096   16.056911    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.989029   -0.011363   16.036741    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.027544   -0.002836   18.144664    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982732    2.010862   18.018373    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.998343    4.022082    9.955056    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.012775    5.984047    9.965711    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.986631    6.003232   11.973027    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.005879    4.021143   11.979999    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.997952    4.040191   14.026927    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.994430    6.002071   14.030581    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.009634    6.003835   16.037977    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.985939    4.021095   16.045974    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999199    4.020518   17.986220    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.984740    6.011476   18.014294    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  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 09:43:41  -115.384177  -2.67
iter:   2 09:44:14  -115.660851  -2.44  -2.26
iter:   3 09:44:47  -116.043027  -2.84  -2.30
iter:   4 09:45:22  -114.764866  -3.48  -2.14
iter:   5 09:45:57  -114.757227  -4.56  -3.13
iter:   6 09:46:34  -114.753628c -4.67  -3.23
iter:   7 09:47:11  -114.751488c -4.90  -3.35
iter:   8 09:47:49  -114.751277c -5.47  -3.61
iter:   9 09:48:28  -114.751122c -5.81  -3.66
iter:  10 09:49:06  -114.751179c -5.75  -3.81
iter:  11 09:49:43  -114.751624c -6.15  -3.82
iter:  12 09:50:25  -114.751202c -6.53  -3.88
iter:  13 09:51:03  -114.751113c -6.32  -4.14c
iter:  14 09:52:57  -114.751002c -6.93  -4.29c
iter:  15 09:53:29  -114.750917c -6.64  -4.39c
iter:  16 09:55:32  -114.750895c -7.29  -4.48c
iter:  17 09:56:02  -114.750812c -7.58c -4.62c

Converged after 17 iterations.

Dipole moment: (-1.823533, 6.240340, -0.051234) |e|*Ang

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

Kinetic:       -194.307078
Potential:      +24.918374
External:        +0.000000
XC:             +58.750570
Entropy (-ST):   -2.226660
Local:           -2.999348
--------------------------
Free energy:   -115.864142
Extrapolated:  -114.750812

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48209    1.37034
  0   299     -0.45488    1.24752
  0   300     -0.42469    1.10145
  0   301     -0.41880    1.07225

  1   298     -0.46189    1.28014
  1   299     -0.43551    1.15468
  1   300     -0.40127    0.98470
  1   301     -0.37713    0.86486


Fermi level: -0.40432

No gap

Forces in eV/Ang:
  0 Pd   -0.01694    0.00618   -0.00513
  1 Pd    0.01471    0.00223   -0.00367
  2 Pd    0.01582    0.00254   -0.01048
  3 Pd   -0.00605   -0.00018   -0.02020
  4 Pd    0.00030    0.00723    0.02653
  5 Au    0.00708   -0.00604   -0.00285
  6 Pd   -0.01016   -0.00219   -0.00149
  7 Au   -0.00456   -0.01007   -0.00564
  8 Pd    0.00934    0.00823    0.02167
  9 Pd    0.00326   -0.00400    0.03635
 10 Pd    0.00765   -0.00982   -0.00833
 11 Pd    0.01451   -0.00203   -0.01071
 12 Pd   -0.00089    0.00419   -0.00093
 13 Pd   -0.00438   -0.00472    0.00429
 14 Pd   -0.00198   -0.01651   -0.02683
 15 Pd    0.01056    0.01775    0.01145
 16 Pd    0.00312    0.00888   -0.00393
 17 Pd    0.01035   -0.00103    0.01111
 18 Au    0.00161   -0.00854    0.01304
 19 Pd    0.00149    0.01160    0.03444
 20 Pd   -0.00254    0.00687   -0.02233
 21 Pd   -0.00853   -0.00610   -0.01692
 22 Au   -0.01425    0.01113   -0.04367
 23 Au    0.01041   -0.01909   -0.03133
 24 Pd   -0.01175   -0.00124   -0.03249
 25 Au    0.00121    0.00504    0.01784
 26 Pd    0.01228    0.00484   -0.00428
 27 Pd   -0.00429    0.00148    0.01508
 28 Au   -0.00388    0.00628    0.00130
 29 Pd   -0.00714   -0.00046    0.02428
 30 Pd   -0.00379   -0.01304   -0.01353
 31 Pd   -0.01030    0.01851   -0.00949
 32 Au    0.00537   -0.00158   -0.01915
 33 Pd   -0.00088    0.00249   -0.01655
 34 Pd    0.00344   -0.00745    0.02242
 35 Pd   -0.00418    0.00951   -0.00239
 36 Pd   -0.00032   -0.00195   -0.01426
 37 Pd   -0.00342   -0.00520   -0.02139
 38 Pd    0.00002   -0.01214    0.01513
 39 Pd   -0.00752   -0.00089    0.03105

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    12.301    12.301   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     55.229    55.229   1.3% ||
Hamiltonian:                                11.322     0.051   0.0% |
 Atomic:                                     3.982     3.387   0.1% |
  XC Correction:                             0.596     0.596   0.0% |
 Calculate atomic Hamiltonians:              4.646     4.646   0.1% |
 Communicate:                                0.026     0.026   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.031     0.031   0.0% |
 XC 3D grid:                                 2.586     2.586   0.1% |
LCAO initialization:                        60.992     0.327   0.0% |
 LCAO eigensolver:                           5.428     0.002   0.0% |
  Calculate projections:                     0.024     0.024   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.236     0.236   0.0% |
  Potential matrix:                          5.098     5.098   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              54.066    54.066   1.2% |
 Set positions (LCAO WFS):                   1.172     0.222   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.664     0.664   0.0% |
  ST tci:                                    0.219     0.219   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.611     0.611   0.0% |
Redistribute:                                0.020     0.020   0.0% |
SCF-cycle:                                4241.260   606.344  13.7% |----|
 Davidson:                                3109.962   615.322  13.9% |-----|
  Apply H:                                 323.324   316.583   7.2% |--|
   HMM T:                                    6.741     6.741   0.2% |
  Subspace diag:                           533.199     0.028   0.0% |
   calc_h_matrix:                          380.423    88.225   2.0% ||
    Apply H:                               292.197   285.050   6.5% |--|
     HMM T:                                  7.148     7.148   0.2% |
   diagonalize:                             10.241    10.241   0.2% |
   rotate_psi:                             142.508   142.508   3.2% ||
  calc. matrices:                         1138.061   537.820  12.2% |----|
   Apply H:                                600.240   586.556  13.3% |----|
    HMM T:                                  13.684    13.684   0.3% |
  diagonalize:                             240.244   240.244   5.4% |-|
  rotate_psi:                              259.812   259.812   5.9% |-|
 Density:                                  317.660     0.005   0.0% |
  Atomic density matrices:                   0.884     0.884   0.0% |
  Mix:                                     118.305   118.305   2.7% ||
  Multipole moments:                         0.073     0.073   0.0% |
  Pseudo density:                          198.393   198.388   4.5% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              194.916     0.959   0.0% |
  Atomic:                                   48.120    35.583   0.8% |
   XC Correction:                           12.536    12.536   0.3% |
  Calculate atomic Hamiltonians:            90.713    90.713   2.1% ||
  Communicate:                               0.057     0.057   0.0% |
  Poisson:                                   0.613     0.613   0.0% |
  XC 3D grid:                               54.454    54.454   1.2% |
 Orthonormalize:                            12.379     0.002   0.0% |
  calc_s_matrix:                             2.173     2.173   0.0% |
  inverse-cholesky:                          0.211     0.211   0.0% |
  projections:                               6.769     6.769   0.2% |
  rotate_psi_s:                              3.224     3.224   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      29.788    29.788   0.7% |
-------------------------------------------------------------------
Total:                                              4411.525 100.0%

Memory usage: 1002.95 MiB
Date: Mon Mar 27 09:56:11 2023
