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

User:   lacmarco@node250.cluster
Date:   Mon Mar 27 08:26:30 2023
Arch:   x86_64
Pid:    79884
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: 184.17 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  |  
 |    AuPd      AuPd      |  
 |    |Pd Au     Pd Au    |  
 | Pd |    PdAu      Pd   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    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 Au     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 Au     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 Au     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 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     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 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     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 Pd     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 Pd     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 Au     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 08:29:16  -147.098219
iter:   2 08:30:12  -145.640187  -1.28  -1.21
iter:   3 08:30:58  -146.534497  -1.55  -1.24
iter:   4 08:31:43  -134.050145  -1.44  -1.23
iter:   5 08:32:29  -122.932626  -0.70  -1.31
iter:   6 08:33:15  -120.385764  -1.40  -1.65
iter:   7 08:33:59  -117.185588  -2.18  -1.80
iter:   8 08:34:45  -115.468909  -1.93  -1.84
iter:   9 08:35:31  -116.206439  -2.47  -1.96
iter:  10 08:36:17  -114.702970  -2.33  -1.94
iter:  11 08:37:03  -114.532224  -2.86  -2.16
iter:  12 08:37:48  -114.404138c -2.93  -2.27
iter:  13 08:38:35  -114.393048c -3.28  -2.30
iter:  14 08:39:21  -114.846539  -3.01  -2.35
iter:  15 08:40:06  -114.285708  -2.86  -2.20
iter:  16 08:40:52  -114.122778  -3.31  -2.45
iter:  17 08:41:38  -114.051313c -3.60  -2.70
iter:  18 08:42:25  -114.049520c -4.23  -3.11
iter:  19 08:43:10  -114.049804c -4.67  -3.21
iter:  20 08:43:56  -114.047145c -5.04  -3.29
iter:  21 08:44:43  -114.045650c -4.99  -3.31
iter:  22 08:45:28  -114.044403c -5.16  -3.49
iter:  23 08:46:13  -114.046870c -5.53  -3.63
iter:  24 08:46:59  -114.045043c -6.08  -3.55
iter:  25 08:47:45  -114.044953c -5.93  -3.72
iter:  26 08:48:32  -114.045411c -6.06  -3.83
iter:  27 08:49:17  -114.044708c -5.94  -3.82
iter:  28 08:50:03  -114.044464c -6.35  -4.02c
iter:  29 08:50:49  -114.044300c -6.76  -4.26c
iter:  30 08:51:35  -114.044644c -7.06  -4.29c
iter:  31 08:52:20  -114.044357c -7.18  -4.36c
iter:  32 08:53:07  -114.044431c -7.40  -4.47c
iter:  33 08:53:54  -114.044481c -7.58c -4.54c

Converged after 33 iterations.

Dipole moment: (-3.824159, -0.226195, -0.024428) |e|*Ang

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

Kinetic:       -169.259634
Potential:       +3.886841
External:        +0.000000
XC:             +55.369044
Entropy (-ST):   -2.115851
Local:           -2.982806
--------------------------
Free energy:   -115.102406
Extrapolated:  -114.044481

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46216    1.41760
  0   299     -0.45003    1.36629
  0   300     -0.41382    1.20035
  0   301     -0.35943    0.93122

  1   298     -0.42572    1.25670
  1   299     -0.39080    1.08774
  1   300     -0.33518    0.81211
  1   301     -0.32629    0.76964


Fermi level: -0.37321

No gap

Forces in eV/Ang:
  0 Pd    0.00016   -0.00198    0.22174
  1 Pd   -0.00329   -0.13173    0.07476
  2 Pd   -0.23447   -0.12540   -0.26775
  3 Pd    0.00838   -0.10319   -0.25068
  4 Pd   -0.26912   -0.26847   -0.30618
  5 Au   -0.00651   -0.16688   -0.56909
  6 Au   -0.35104   -0.40643    0.13767
  7 Au    0.01277   -0.50933    0.30622
  8 Pd   -0.12571   -0.12364    0.05320
  9 Pd    0.06069   -0.06005    0.36785
 10 Pd   -0.13151    0.00646    0.09985
 11 Pd   -0.00586    0.11594    0.08700
 12 Pd   -0.11227    0.12603   -0.09035
 13 Au    0.00436    0.15892   -0.33091
 14 Pd   -0.27144    0.25747   -0.32563
 15 Pd   -0.00737    0.12922   -0.16075
 16 Pd   -0.10310    0.27881   -0.02307
 17 Au    0.22496    0.51789    0.16524
 18 Au    0.00488    0.16707    0.85499
 19 Pd    0.06537    0.06789    0.08627
 20 Pd   -0.00041   -0.00116    0.22290
 21 Pd    0.00258    0.00796    0.21486
 22 Pd    0.23421   -0.12725   -0.26607
 23 Pd   -0.00737    0.00442   -0.07989
 24 Pd    0.28287   -0.28103   -0.27271
 25 Pd    0.00809   -0.11723   -0.45134
 26 Au    0.34758   -0.17848    0.32183
 27 Pd   -0.00835   -0.21752    0.06721
 28 Pd    0.12280   -0.12223    0.04493
 29 Pd   -0.06912   -0.17628    0.22307
 30 Pd    0.13294    0.00719    0.09712
 31 Pd    0.00666   -0.00855    0.22657
 32 Pd    0.11293    0.13003   -0.09113
 33 Pd   -0.00404   -0.01258   -0.12558
 34 Pd    0.27273    0.25521   -0.29363
 35 Pd    0.00521    0.13480   -0.16249
 36 Pd    0.10686    0.12079    0.07324
 37 Au   -0.21510    0.32906   -0.04300
 38 Pd   -0.00334    0.11924    0.18155
 39 Pd   -0.07610    0.20516   -0.04945

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988225   -0.000198   10.022174    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993328    1.992275   10.007476    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.964762    1.992907   11.978673    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994494   -0.010319   11.980380    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.961297   -0.026847   13.980276    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993005    1.988760   13.953986    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.953105    1.964804   16.030109    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.994933   -0.050933   16.046964    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.975638   -0.012364   18.027109    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.999725    1.999442   18.058575    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.975058    4.011541   10.009985    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993071    6.027936   10.008700    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976982    6.028945   11.996413    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994093    4.026787   11.972357    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.961065    4.036642   13.978332    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992919    6.029264   13.994820    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.977899    6.044224   16.014036    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.016153    4.062684   16.032866    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988698    4.027601   18.107288    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.000194    6.023131   18.030416    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999063   -0.000116   10.022290    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983020    2.006244   10.021486    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.022525    1.992723   11.978840    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982025    0.000442   11.997458    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.027391   -0.028103   13.983624    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983571    1.993724   13.965761    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.033862    1.987599   16.048525    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.981927   -0.021752   16.023064    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.011384   -0.012223   18.026283    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.975850    1.987819   18.044097    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.012398    4.011614   10.009712    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983428    6.015487   10.022657    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.010397    6.029346   11.996334    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982358    4.009637   11.992890    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.026377    4.036416   13.981532    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983283    6.029822   13.994646    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.009790    6.028421   16.023666    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.961252    4.043801   16.012042    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998770    4.022819   18.039945    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.975152    6.036858   18.016845    ( 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 08:55:03  -140.788047  -1.09
iter:   2 08:55:50  -254.819433  -0.41  -1.49
iter:   3 08:56:37  -127.052244  -1.25  -1.11
iter:   4 08:57:24  -116.080241  -1.76  -1.77
iter:   5 08:58:09  -114.887725  -2.41  -2.11
iter:   6 08:58:56  -114.827309  -2.54  -2.28
iter:   7 08:59:42  -114.579982  -3.00  -2.27
iter:   8 09:00:30  -114.361902  -3.75  -2.42
iter:   9 09:01:16  -114.330764c -3.48  -2.66
iter:  10 09:02:02  -114.316193c -3.95  -2.79
iter:  11 09:02:49  -114.316003c -4.47  -2.92
iter:  12 09:03:36  -114.307444c -4.26  -2.96
iter:  13 09:04:21  -114.307510c -4.52  -3.05
iter:  14 09:05:07  -114.306030c -4.89  -3.28
iter:  15 09:05:54  -114.304947c -5.11  -3.30
iter:  16 09:06:40  -114.304278c -4.92  -3.48
iter:  17 09:07:26  -114.303817c -5.46  -3.62
iter:  18 09:08:11  -114.304869c -5.59  -3.73
iter:  19 09:08:58  -114.303727c -6.00  -3.71
iter:  20 09:09:44  -114.304158c -6.14  -3.89
iter:  21 09:10:29  -114.303587c -6.14  -3.92
iter:  22 09:11:15  -114.303629c -6.55  -4.08c
iter:  23 09:12:02  -114.303623c -6.77  -4.12c
iter:  24 09:12:48  -114.303434c -6.73  -4.22c
iter:  25 09:13:34  -114.303762c -6.81  -4.27c
iter:  26 09:14:20  -114.303568c -7.18  -4.32c
iter:  27 09:15:07  -114.303790c -7.06  -4.44c
iter:  28 09:15:53  -114.303680c -7.40c -4.49c

Converged after 28 iterations.

Dipole moment: (-2.707254, 7.177276, -0.036000) |e|*Ang

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

Kinetic:       -179.618700
Potential:      +13.054581
External:        +0.000000
XC:             +56.325296
Entropy (-ST):   -2.132330
Local:           -2.998692
--------------------------
Free energy:   -115.369844
Extrapolated:  -114.303680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46031    1.39225
  0   299     -0.44948    1.34549
  0   300     -0.41541    1.18771
  0   301     -0.36415    0.93375

  1   298     -0.43419    1.27645
  1   299     -0.39363    1.08089
  1   300     -0.34678    0.84800
  1   301     -0.32647    0.75061


Fermi level: -0.37742

No gap

Forces in eV/Ang:
  0 Pd   -0.03117   -0.02735    0.03706
  1 Pd   -0.00186   -0.06781    0.02614
  2 Pd   -0.00963   -0.00275   -0.10745
  3 Pd    0.00696   -0.05330   -0.08756
  4 Pd    0.00246   -0.01831   -0.10680
  5 Au    0.01577   -0.00570    0.14898
  6 Au    0.11633    0.17371   -0.02897
  7 Au    0.05588    0.18618   -0.09322
  8 Pd   -0.07920   -0.08819    0.16887
  9 Pd   -0.01773    0.00303    0.04136
 10 Pd   -0.09368    0.02345    0.00929
 11 Pd   -0.00368    0.08128   -0.03672
 12 Pd   -0.02788    0.01753   -0.10186
 13 Au    0.00754    0.01922   -0.07940
 14 Pd    0.01042   -0.02333    0.00527
 15 Pd    0.00101    0.03177   -0.15076
 16 Pd   -0.08278   -0.09633    0.03885
 17 Au   -0.13224   -0.21121   -0.08083
 18 Au   -0.03043    0.02391    0.28209
 19 Pd    0.01609    0.00861    0.25851
 20 Pd    0.03086   -0.02746    0.03427
 21 Pd    0.00082   -0.00961   -0.00188
 22 Pd    0.00772   -0.00116   -0.09692
 23 Pd   -0.00401   -0.04096   -0.13589
 24 Pd    0.00217   -0.00035   -0.02649
 25 Pd   -0.01480    0.00954   -0.07065
 26 Au   -0.14732   -0.03147   -0.12390
 27 Pd   -0.05166   -0.08422   -0.04374
 28 Pd    0.07130   -0.08804    0.16224
 29 Pd    0.02850   -0.01476    0.20554
 30 Pd    0.09538    0.02505    0.00629
 31 Pd    0.00384    0.01075    0.06297
 32 Pd    0.02763    0.01538   -0.09918
 33 Pd   -0.00620    0.03859   -0.08626
 34 Pd   -0.02136   -0.02631   -0.12438
 35 Pd    0.00186    0.03518   -0.12738
 36 Pd    0.07785    0.08790   -0.02515
 37 Au    0.16652   -0.01771    0.08284
 38 Pd    0.03214    0.06430    0.16868
 39 Pd   -0.01574    0.08145    0.07902

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.984968   -0.003091   10.029839    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993077    1.982933   10.011487    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.959747    1.990477   11.962861    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995365   -0.017655   11.966940    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.956955   -0.033349   13.963877    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994543    1.985312   13.959838    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.959270    1.976022   16.029433    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.000994   -0.040170   16.042449    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.965209   -0.023699   18.045676    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998908    1.998733   18.069186    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.963015    4.014103   10.012663    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992586    6.038416   10.006347    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972148    6.032932   11.984218    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994956    4.031512   11.958399    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.957516    4.038603   13.973318    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992899    6.034794   13.976308    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.967481    6.038916   16.017704    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.006170    4.049449   16.027239    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.985599    4.032956   18.151397    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.002993    6.025192   18.058922    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.002283   -0.003007   10.029684    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983150    2.005375   10.024962    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.027335    1.990426   11.964158    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.981479   -0.003765   11.981883    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.032453   -0.032942   13.976193    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982162    1.992718   13.950660    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.024398    1.981258   16.041070    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.976383   -0.034277   16.019638    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.020938   -0.023519   18.044016    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.977649    1.983263   18.069401    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.024644    4.014355   10.012029    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983943    6.016465   10.033113    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.015216    6.033176   11.984406    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.981641    4.013457   11.981724    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.028804    4.038026   13.963508    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983567    6.035804   13.978550    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.019757    6.039677   16.022288    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.974988    4.047572   16.019969    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.002073    4.031580   18.060686    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.972205    6.048881   18.024263    ( 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 09:17:02  -124.701668  -1.82
iter:   2 09:17:49  -185.143802  -0.94  -1.71
iter:   3 09:18:36  -121.210247  -1.63  -1.31
iter:   4 09:19:22  -114.968954  -2.14  -1.92
iter:   5 09:20:07  -114.483141  -2.82  -2.39
iter:   6 09:20:54  -114.469379  -3.31  -2.62
iter:   7 09:21:41  -114.394998c -3.76  -2.63
iter:   8 09:22:26  -114.377851c -4.26  -2.81
iter:   9 09:23:12  -114.364172c -4.11  -2.91
iter:  10 09:23:59  -114.358725c -4.48  -3.09
iter:  11 09:24:48  -114.357161c -5.13  -3.21
iter:  12 09:25:36  -114.356367c -4.54  -3.28
iter:  13 09:26:23  -114.353309c -5.30  -3.15
iter:  14 09:27:13  -114.351595c -5.80  -3.61
iter:  15 09:28:02  -114.350664c -5.55  -3.65
iter:  16 09:28:49  -114.350982c -6.02  -3.83
iter:  17 09:29:37  -114.350819c -6.12  -3.99
iter:  18 09:30:26  -114.351179c -6.30  -4.13c
iter:  19 09:31:14  -114.350369c -6.41  -4.25c
iter:  20 09:32:02  -114.351098c -6.61  -3.99
iter:  21 09:32:49  -114.350985c -7.12  -4.43c
iter:  22 09:33:37  -114.350919c -7.22  -4.56c
iter:  23 09:34:25  -114.350984c -7.54c -4.70c

Converged after 23 iterations.

Dipole moment: (-2.224332, 9.617091, -0.040882) |e|*Ang

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

Kinetic:       -184.150205
Potential:      +16.854961
External:        +0.000000
XC:             +57.018878
Entropy (-ST):   -2.135527
Local:           -3.006855
--------------------------
Free energy:   -115.418748
Extrapolated:  -114.350984

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45839    1.38032
  0   299     -0.44803    1.33517
  0   300     -0.41219    1.16780
  0   301     -0.36558    0.93644

  1   298     -0.43694    1.28507
  1   299     -0.39472    1.08191
  1   300     -0.35074    0.86305
  1   301     -0.33422    0.78306


Fermi level: -0.37831

No gap

Forces in eV/Ang:
  0 Pd   -0.02522   -0.01669   -0.05460
  1 Pd   -0.00008   -0.02733   -0.00172
  2 Pd    0.07045    0.03081    0.01666
  3 Pd    0.01045    0.04051    0.02587
  4 Pd    0.03018    0.04521   -0.01030
  5 Au   -0.01268    0.00639   -0.06190
  6 Au   -0.03012    0.02184    0.06133
  7 Au   -0.06853   -0.02006    0.03117
  8 Pd   -0.01740   -0.02501    0.03138
  9 Pd   -0.01569    0.00060    0.01622
 10 Pd   -0.03945    0.01975   -0.02798
 11 Pd   -0.00245    0.02726   -0.07605
 12 Pd    0.02263   -0.04741   -0.04334
 13 Au   -0.01768   -0.04957   -0.01462
 14 Pd    0.02875   -0.02094   -0.04959
 15 Pd   -0.00251   -0.01380   -0.01271
 16 Pd    0.08838   -0.03069    0.05220
 17 Au   -0.02021    0.03000    0.04536
 18 Au   -0.00679    0.01823    0.15953
 19 Pd    0.00404   -0.00241    0.04622
 20 Pd    0.02594   -0.01663   -0.05388
 21 Pd   -0.00139   -0.01218   -0.07553
 22 Pd   -0.06905    0.01077    0.00395
 23 Pd   -0.01033    0.01232   -0.04646
 24 Pd   -0.02324    0.03578   -0.05942
 25 Pd    0.00320    0.01385    0.01796
 26 Au    0.05910    0.07427    0.02332
 27 Pd    0.04748    0.10213   -0.02484
 28 Pd    0.01525   -0.01091    0.09125
 29 Pd    0.00603   -0.00523    0.03558
 30 Pd    0.04105    0.01990   -0.03782
 31 Pd    0.00161    0.01081   -0.05079
 32 Pd   -0.02075   -0.02034   -0.04546
 33 Pd    0.01301    0.00839   -0.00054
 34 Pd   -0.00886   -0.01406   -0.00666
 35 Pd    0.00040   -0.04765   -0.05741
 36 Pd   -0.07505   -0.08470   -0.01928
 37 Au   -0.00686   -0.09654    0.07518
 38 Pd    0.01495    0.02694    0.00674
 39 Pd   -0.00139    0.00628    0.09390

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.981316   -0.005713   10.026287    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992995    1.977193   10.012506    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.965741    1.993001   11.959963    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996759   -0.015385   11.965725    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.958678   -0.030574   13.957813    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993568    1.984826   13.953856    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.957163    1.980904   16.036152    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.995180   -0.040143   16.045060    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.960265   -0.029720   18.054277    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.997055    1.998519   18.074398    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.955209    4.016975   10.010481    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992178    6.044438    9.997508    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.973137    6.029021   11.976003    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993265    4.027614   11.952497    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.959298    4.037220   13.966052    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992608    6.034986   13.969611    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974142    6.034504   16.024386    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.001545    4.049844   16.030893    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.984014    4.036659   18.182169    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.004296    6.025591   18.071918    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.006002   -0.005621   10.026138    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983036    2.003815   10.017962    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.021438    1.990792   11.960182    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.980189   -0.003565   11.972416    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.031705   -0.030759   13.967264    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982138    1.993789   13.947835    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.028765    1.987386   16.042038    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.980043   -0.026854   16.016079    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.025403   -0.027985   18.058924    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.978702    1.981188   18.080553    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.032683    4.017294   10.008668    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.984270    6.017903   10.030750    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.014430    6.032189   11.976032    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982862    4.015404   11.978422    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.028893    4.037296   13.957415    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983696    6.032426   13.967624    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.014436    6.033674   16.019906    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.977697    4.038520   16.030304    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.004609    4.037101   18.067372    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.971136    6.053160   18.036497    ( 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 09:35:36  -116.920657  -2.40
iter:   2 09:36:24  -140.948705  -1.53  -2.01
iter:   3 09:37:12  -116.740115  -2.15  -1.54
iter:   4 09:38:00  -114.493221  -2.61  -2.14
iter:   5 09:38:47  -114.395806  -3.42  -2.68
iter:   6 09:39:36  -114.388995c -3.81  -2.93
iter:   7 09:40:24  -114.374181c -4.66  -2.98
iter:   8 09:41:10  -114.373334c -4.59  -3.24
iter:   9 09:41:57  -114.370670c -4.89  -3.30
iter:  10 09:42:45  -114.369261c -5.49  -3.45
iter:  11 09:43:34  -114.368714c -5.61  -3.55
iter:  12 09:44:21  -114.366792c -5.49  -3.70
iter:  13 09:45:08  -114.368660c -6.05  -3.79
iter:  14 09:45:56  -114.366946c -6.24  -3.83
iter:  15 09:46:44  -114.367101c -6.12  -3.93
iter:  16 09:47:30  -114.367332c -6.46  -4.16c
iter:  17 09:48:17  -114.367133c -6.56  -4.19c
iter:  18 09:49:05  -114.366961c -6.74  -4.29c
iter:  19 09:49:53  -114.366793c -7.12  -4.58c
iter:  20 09:50:41  -114.366843c -7.53c -4.79c

Converged after 20 iterations.

Dipole moment: (-2.046929, 9.640762, -0.043245) |e|*Ang

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

Kinetic:       -187.518979
Potential:      +19.642763
External:        +0.000000
XC:             +57.591895
Entropy (-ST):   -2.135179
Local:           -3.014933
--------------------------
Free energy:   -115.434433
Extrapolated:  -114.366843

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45951    1.37444
  0   299     -0.45103    1.33739
  0   300     -0.41288    1.15907
  0   301     -0.36807    0.93645

  1   298     -0.44073    1.29099
  1   299     -0.39815    1.08656
  1   300     -0.35318    0.86280
  1   301     -0.33920    0.79496


Fermi level: -0.38080

No gap

Forces in eV/Ang:
  0 Pd   -0.00666    0.00044   -0.05823
  1 Pd   -0.00090   -0.01184   -0.04090
  2 Pd    0.00047    0.00490   -0.00737
  3 Pd   -0.00597   -0.00204   -0.00448
  4 Pd    0.00439    0.01159    0.01709
  5 Au   -0.00172    0.01398    0.03202
  6 Au    0.00749    0.00416    0.05637
  7 Au    0.00515   -0.00330    0.04392
  8 Pd   -0.00032   -0.00100    0.00692
  9 Pd   -0.00107   -0.00128   -0.00650
 10 Pd   -0.00837    0.00183   -0.05216
 11 Pd   -0.00076    0.00049   -0.05597
 12 Pd    0.03833   -0.00654   -0.01613
 13 Au    0.01028    0.00748   -0.04903
 14 Pd    0.00574   -0.00760    0.00887
 15 Pd   -0.00372   -0.01674    0.01371
 16 Pd    0.00328   -0.02604    0.02790
 17 Au   -0.00738    0.01128    0.05362
 18 Au   -0.00157    0.01043    0.08706
 19 Pd    0.00933    0.00355    0.01349
 20 Pd    0.00638   -0.00137   -0.07148
 21 Pd    0.00089   -0.00259   -0.05444
 22 Pd   -0.00463    0.01952   -0.01161
 23 Pd    0.01084    0.03461    0.00169
 24 Pd   -0.01191    0.01420    0.00998
 25 Pd    0.01146    0.01217    0.00285
 26 Au   -0.01072   -0.00025    0.04919
 27 Pd    0.00800    0.00915   -0.00827
 28 Pd   -0.01170    0.01516   -0.00355
 29 Pd   -0.00226   -0.00882    0.02897
 30 Pd    0.00614    0.00482   -0.04374
 31 Pd    0.00072    0.00619   -0.08193
 32 Pd   -0.04135   -0.02323   -0.02410
 33 Pd   -0.00303   -0.03586   -0.00010
 34 Pd   -0.00620   -0.00982    0.02996
 35 Pd    0.01253   -0.02996    0.04079
 36 Pd   -0.00989   -0.02320   -0.00549
 37 Au    0.00951    0.02500    0.03476
 38 Pd   -0.00120    0.01038   -0.00604
 39 Pd   -0.00547   -0.01059    0.02206

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.978609   -0.006994   10.017629    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992815    1.972332   10.007726    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.967755    1.994454   11.956263    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996600   -0.015414   11.963331    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.959513   -0.028514   13.956080    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993065    1.986171   13.956090    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.957749    1.984352   16.046606    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.994027   -0.039792   16.051832    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.957209   -0.033393   18.060445    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996091    1.998172   18.076729    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.949727    4.018642   10.002731    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991860    6.047963    9.986039    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978310    6.026911   11.969294    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994050    4.027500   11.942014    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.960411    4.035872   13.963708    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991975    6.033317   13.967015    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976377    6.028746   16.031272    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.997813    4.050538   16.039275    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.982871    4.040144   18.210970    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.006378    6.026445   18.081695    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.008696   -0.007145   10.015649    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983124    2.002743   10.008022    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.018877    1.993361   11.955559    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.981085    0.000868   11.967324    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.030314   -0.028443   13.964188    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983570    1.995764   13.945562    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.028376    1.989258   16.048595    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982149   -0.023728   16.013197    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.026540   -0.028807   18.066189    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.978966    1.978664   18.091440    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.037974    4.019411   10.001548    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.984551    6.019426   10.019598    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.008929    6.028995   11.968192    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982886    4.011649   11.976008    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.028389    4.035882   13.957286    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.985488    6.027519   13.967193    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.011812    6.029071   16.018074    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.981267    4.038640   16.040007    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.005785    4.041618   18.071216    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.969660    6.054621   18.045204    ( 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 09:51:53  -115.168538  -2.59
iter:   2 09:52:41  -116.882088  -2.30  -2.24
iter:   3 09:53:29  -115.796843  -2.57  -2.04
iter:   4 09:54:18  -114.410164  -3.34  -2.19
iter:   5 09:55:07  -114.386873  -4.08  -3.03
iter:   6 09:55:58  -114.384736c -4.43  -3.17
iter:   7 09:56:47  -114.376893c -4.97  -3.25
iter:   8 09:57:34  -114.377334c -5.05  -3.44
iter:   9 09:58:25  -114.375601c -5.63  -3.56
iter:  10 09:59:15  -114.375974c -6.00  -3.68
iter:  11 10:00:06  -114.375482c -5.61  -3.74
iter:  12 10:00:54  -114.375281c -6.34  -3.92
iter:  13 10:01:44  -114.375709c -6.17  -3.98
iter:  14 10:02:36  -114.375198c -6.58  -4.20c
iter:  15 10:03:27  -114.375484c -6.77  -4.33c
iter:  16 10:04:16  -114.375274c -6.91  -4.36c
iter:  17 10:05:06  -114.375205c -7.38  -4.59c
iter:  18 10:05:53  -114.375208c -7.49c -4.70c

Converged after 18 iterations.

Dipole moment: (-1.973285, 9.400329, -0.044705) |e|*Ang

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

Kinetic:       -191.337625
Potential:      +22.827917
External:        +0.000000
XC:             +58.230386
Entropy (-ST):   -2.134739
Local:           -3.028517
--------------------------
Free energy:   -115.442578
Extrapolated:  -114.375208

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46216    1.37597
  0   299     -0.45355    1.33843
  0   300     -0.41502    1.15832
  0   301     -0.36974    0.93335

  1   298     -0.44490    1.29957
  1   299     -0.40195    1.09403
  1   300     -0.35536    0.86227
  1   301     -0.33892    0.78267


Fermi level: -0.38309

No gap

Forces in eV/Ang:
  0 Pd    0.00306    0.00868   -0.03289
  1 Pd   -0.00170   -0.00099   -0.04241
  2 Pd   -0.00262   -0.00423   -0.01773
  3 Pd   -0.00155    0.00103   -0.01478
  4 Pd   -0.00038   -0.01245    0.03354
  5 Au   -0.00104    0.01720    0.02812
  6 Au   -0.00274   -0.00191    0.02861
  7 Au    0.01170   -0.02279    0.00943
  8 Pd    0.00352    0.00505   -0.00932
  9 Pd    0.00002    0.00488    0.01137
 10 Pd    0.00842   -0.00823   -0.04057
 11 Pd   -0.00198   -0.00644   -0.03872
 12 Pd   -0.01182    0.01373    0.00070
 13 Au    0.00271   -0.00366   -0.02594
 14 Pd    0.00814   -0.00292    0.02249
 15 Pd   -0.00485   -0.01071    0.03395
 16 Pd   -0.01392    0.00993    0.01244
 17 Au   -0.00445    0.00620    0.03503
 18 Au    0.00049    0.00273    0.02874
 19 Pd    0.00665    0.00507   -0.00396
 20 Pd   -0.00197    0.00784   -0.03397
 21 Pd    0.00049    0.00099   -0.02929
 22 Pd    0.00785   -0.00210   -0.01331
 23 Pd   -0.00251   -0.01706    0.01887
 24 Pd    0.00452   -0.01050    0.02391
 25 Pd    0.00399    0.00751    0.03253
 26 Au    0.00549   -0.01000    0.02491
 27 Pd   -0.00989   -0.02661    0.00858
 28 Pd   -0.00859    0.01123   -0.03853
 29 Pd   -0.00449   -0.00425    0.00533
 30 Pd   -0.00703   -0.00663   -0.03969
 31 Pd    0.00087    0.00353   -0.03021
 32 Pd    0.01756    0.00989    0.00492
 33 Pd   -0.00389    0.00186   -0.01264
 34 Pd   -0.00666   -0.00676    0.03480
 35 Pd    0.00334    0.00722    0.02210
 36 Pd    0.01621    0.02399    0.00418
 37 Au    0.00588    0.01796    0.00852
 38 Pd   -0.00505   -0.00088   -0.00392
 39 Pd   -0.00941   -0.00377   -0.01479

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.313    15.313   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     70.659    70.659   1.2% |
Hamiltonian:                                11.741     0.065   0.0% |
 Atomic:                                     2.925     2.000   0.0% |
  XC Correction:                             0.926     0.926   0.0% |
 Calculate atomic Hamiltonians:              5.472     5.472   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.035     0.035   0.0% |
 XC 3D grid:                                 3.243     3.243   0.1% |
LCAO initialization:                        92.207     0.488   0.0% |
 LCAO eigensolver:                           7.034     0.001   0.0% |
  Calculate projections:                     0.035     0.035   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.332     0.332   0.0% |
  Potential matrix:                          6.587     6.587   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              82.501    82.501   1.4% ||
 Set positions (LCAO WFS):                   2.183     0.947   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.870     0.870   0.0% |
  ST tci:                                    0.287     0.287   0.0% |
  mktci:                                     0.077     0.077   0.0% |
PWDescriptor:                                0.806     0.806   0.0% |
Redistribute:                                0.022     0.022   0.0% |
SCF-cycle:                                5750.776   187.559   3.1% ||
 Davidson:                                4880.430  1001.393  16.8% |------|
  Apply H:                                 482.564   474.484   7.9% |--|
   HMM T:                                    8.080     8.080   0.1% |
  Subspace diag:                           849.771     0.036   0.0% |
   calc_h_matrix:                          616.358   128.170   2.1% ||
    Apply H:                               488.188   479.952   8.0% |--|
     HMM T:                                  8.236     8.236   0.1% |
   diagonalize:                             26.712    26.712   0.4% |
   rotate_psi:                             206.665   206.665   3.5% ||
  calc. matrices:                         1778.071   838.800  14.0% |-----|
   Apply H:                                939.271   923.311  15.4% |-----|
    HMM T:                                  15.961    15.961   0.3% |
  diagonalize:                             341.142   341.142   5.7% |-|
  rotate_psi:                              427.488   427.488   7.2% |--|
 Density:                                  389.414     0.006   0.0% |
  Atomic density matrices:                   1.915     1.915   0.0% |
  Mix:                                     143.984   143.984   2.4% ||
  Multipole moments:                         0.112     0.112   0.0% |
  Pseudo density:                          243.396   243.390   4.1% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              275.364     1.188   0.0% |
  Atomic:                                   84.863    63.272   1.1% |
   XC Correction:                           21.590    21.590   0.4% |
  Calculate atomic Hamiltonians:           119.366   119.366   2.0% ||
  Communicate:                               0.351     0.351   0.0% |
  Poisson:                                   0.994     0.994   0.0% |
  XC 3D grid:                               68.603    68.603   1.1% |
 Orthonormalize:                            18.009     0.002   0.0% |
  calc_s_matrix:                             2.613     2.613   0.0% |
  inverse-cholesky:                          0.501     0.501   0.0% |
  projections:                              10.502    10.502   0.2% |
  rotate_psi_s:                              4.391     4.391   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.921    34.921   0.6% |
-------------------------------------------------------------------
Total:                                              5976.447 100.0%

Memory usage: 1014.64 MiB
Date: Mon Mar 27 10:06:07 2023
