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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 08:42:40 2023
Arch:   x86_64
Pid:    96986
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 ...

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

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

Reference energy: -8145073.452994

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: 189.02 MiB
  Calculator: 499.86 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: 430.73 MiB
      Arrays psit_nG: 196.88 MiB
      Eigensolver: 220.13 MiB
      Projections: 2.02 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: 459
Number of bands in calculation: 367
Number of valence electrons: 605
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 Au     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 Pd     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 Pd     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 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 Au     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 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 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 08:45:41  -150.162430
iter:   2 08:46:29  -141.992044  -1.27  -1.20
iter:   3 08:47:14  -155.027868  -1.41  -1.26
iter:   4 08:47:59  -135.155785  -1.47  -1.21
iter:   5 08:48:43  -124.637338  -0.61  -1.32
iter:   6 08:49:27  -120.134068  -1.68  -1.70
iter:   7 08:50:12  -117.988327  -2.22  -1.81
iter:   8 08:50:54  -118.206030  -1.87  -1.85
iter:   9 08:51:31  -116.543437  -2.56  -1.91
iter:  10 08:52:07  -116.081061  -2.48  -2.00
iter:  11 08:52:45  -115.940493  -2.69  -2.08
iter:  12 08:53:25  -115.709636  -3.21  -2.19
iter:  13 08:54:04  -115.746035c -3.21  -2.31
iter:  14 08:54:43  -115.528458c -2.97  -2.39
iter:  15 08:55:22  -115.494088c -3.64  -2.67
iter:  16 08:56:01  -115.486078c -4.19  -2.83
iter:  17 08:56:40  -115.483612c -4.10  -2.91
iter:  18 08:57:20  -115.479072c -4.07  -2.97
iter:  19 08:57:59  -115.474661c -4.80  -3.14
iter:  20 08:58:39  -115.474958c -5.21  -3.30
iter:  21 08:59:18  -115.473844c -5.09  -3.36
iter:  22 08:59:57  -115.474631c -5.36  -3.48
iter:  23 09:00:35  -115.473658c -5.43  -3.54
iter:  24 09:01:15  -115.473882c -6.28  -3.66
iter:  25 09:01:51  -115.473690c -5.68  -3.73
iter:  26 09:02:29  -115.473069c -5.97  -3.89
iter:  27 09:03:07  -115.473084c -6.50  -3.90
iter:  28 09:03:47  -115.473008c -6.40  -4.06c
iter:  29 09:04:40  -115.473269c -6.58  -4.12c
iter:  30 09:05:29  -115.473117c -7.21  -4.29c
iter:  31 09:06:08  -115.473226c -7.17  -4.29c
iter:  32 09:06:48  -115.473326c -7.31  -4.39c
iter:  33 09:07:28  -115.473285c -7.82c -4.47c

Converged after 33 iterations.

Dipole moment: (-4.587536, -0.056865, 0.025847) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -187.682155
Potential:      +14.442548
External:        +0.000000
XC:             +62.051307
Entropy (-ST):   -2.302145
Local:           -3.133913
--------------------------
Free energy:   -116.624358
Extrapolated:  -115.473285

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.52631    1.46297
  0   301     -0.50493    1.37499
  0   302     -0.46720    1.20272
  0   303     -0.45552    1.14612

  1   300     -0.43044    1.02173
  1   301     -0.42382    0.98866
  1   302     -0.40823    0.91093
  1   303     -0.38362    0.79080


Fermi level: -0.42609

No gap

Forces in eV/Ang:
  0 Au   -0.17609    0.00227   -0.49148
  1 Pd   -0.00364    0.16935   -0.11582
  2 Pd   -0.12785    0.17955   -0.06832
  3 Au    0.00371    0.00434    0.25745
  4 Pd    0.02177   -0.14062    0.15422
  5 Pd   -0.00875   -0.00572    0.30825
  6 Pd    0.25057   -0.28534    0.08135
  7 Pd    0.01526    0.00368    0.10855
  8 Pd   -0.00975    0.00064   -0.24708
  9 Pd    0.08577   -0.08678   -0.18565
 10 Pd   -0.12000    0.00116    0.11283
 11 Pd   -0.00493   -0.18011   -0.09757
 12 Pd   -0.25128   -0.18020    0.06907
 13 Au    0.00278   -0.00346   -0.12490
 14 Pd    0.14424    0.14199   -0.02942
 15 Pd   -0.00690    0.00682    0.29966
 16 Pd    0.11951    0.28062   -0.05235
 17 Pd    0.15876   -0.00706   -0.00752
 18 Au    0.17941   -0.00244    0.47759
 19 Pd    0.08795    0.09040   -0.21474
 20 Au    0.17772    0.00320   -0.48522
 21 Pd    0.00604    0.18305    0.11158
 22 Pd    0.13072    0.17665   -0.06749
 23 Pd   -0.00818   -0.11141    0.05806
 24 Pd   -0.01917   -0.14265    0.20233
 25 Au    0.00591   -0.17457   -0.17980
 26 Pd   -0.25220   -0.12195    0.20203
 27 Pd   -0.00731   -0.11315    0.19870
 28 Pd    0.00533    0.00104   -0.24514
 29 Pd   -0.08349   -0.23098   -0.02182
 30 Pd    0.12209    0.00099    0.11009
 31 Pd    0.00648   -0.17351    0.13269
 32 Pd    0.25177   -0.17699    0.06812
 33 Pd   -0.00334    0.11562   -0.20763
 34 Pd   -0.13739    0.13853   -0.01426
 35 Pd    0.00518    0.13766   -0.13691
 36 Pd   -0.12381    0.12217    0.06795
 37 Au   -0.21406    0.16206    0.10808
 38 Pd   -0.13333    0.00053   -0.10826
 39 Pd   -0.07756    0.21482   -0.04981

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.970600    0.000227    9.950852    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993293    2.022382    9.988418    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975424    2.023402   11.998616    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.994028    0.000434   12.031193    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990386   -0.014062   14.026316    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992781    2.004876   14.041719    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.013266    1.976914   16.024477    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995182    0.000368   16.027197    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987234    0.000064   17.997082    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.002233    1.996770   18.003225    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.976209    4.011011   10.011283    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993164    5.998331    9.990243    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.963082    5.998322   12.012355    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993935    4.010549   11.992958    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002633    4.025094   14.007953    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992966    6.017024   14.040860    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000160    6.044404   16.011108    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009532    4.010189   16.015590    ( 0.0000,  0.0000,  0.0000)
  18 Au     3.006150    4.010651   18.069548    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.002452    6.025382   18.000316    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.016876    0.000320    9.951478    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983365    2.023753   10.011158    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.012176    2.023112   11.998698    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.981944   -0.011141   12.011253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.997187   -0.014265   14.031128    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.983353    1.987990   13.992915    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.973884    1.993252   16.036545    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982031   -0.011315   16.036212    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999637    0.000104   17.997275    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.974413    1.982349   18.019608    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.011313    4.010994   10.011009    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983410    5.998992   10.013269    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.024281    5.998644   12.012259    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982428    4.022457   11.984685    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.985365    4.024748   14.009469    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983280    6.030108   13.997204    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.986723    6.028559   16.023137    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.961356    4.027101   16.027150    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.985771    4.010948   18.010963    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.975005    6.037824   18.016809    ( 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 09:08:32  -123.397864  -1.60
iter:   2 09:09:11  -170.888336  -1.10  -1.78
iter:   3 09:09:50  -120.934249  -1.74  -1.37
iter:   4 09:10:29  -116.044084  -2.09  -1.95
iter:   5 09:11:08  -115.845840  -3.05  -2.41
iter:   6 09:11:47  -115.995720c -3.11  -2.50
iter:   7 09:12:26  -115.669601  -3.67  -2.35
iter:   8 09:13:05  -115.648553  -3.50  -2.76
iter:   9 09:13:44  -115.628303c -3.93  -2.85
iter:  10 09:14:22  -115.626846c -4.31  -3.06
iter:  11 09:15:02  -115.622583c -4.72  -3.15
iter:  12 09:15:41  -115.626828c -4.91  -3.29
iter:  13 09:16:20  -115.622736c -5.02  -3.29
iter:  14 09:17:00  -115.623204c -5.44  -3.45
iter:  15 09:17:39  -115.622513c -5.53  -3.58
iter:  16 09:18:18  -115.622386c -5.48  -3.70
iter:  17 09:18:57  -115.622477c -5.60  -3.81
iter:  18 09:19:35  -115.622052c -6.20  -3.85
iter:  19 09:20:14  -115.622408c -6.55  -3.92
iter:  20 09:20:53  -115.621862c -6.23  -3.92
iter:  21 09:21:32  -115.621930c -6.77  -4.08c
iter:  22 09:22:12  -115.621850c -6.92  -4.14c
iter:  23 09:22:50  -115.621843c -6.65  -4.17c
iter:  24 09:23:30  -115.621958c -6.96  -4.32c
iter:  25 09:24:09  -115.621833c -7.27  -4.45c
iter:  26 09:24:46  -115.621936c -6.94  -4.35c
iter:  27 09:25:24  -115.621876c -7.40c -4.71c

Converged after 27 iterations.

Dipole moment: (-4.909773, 2.222267, 0.030820) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -191.326866
Potential:      +17.495543
External:        +0.000000
XC:             +62.525162
Entropy (-ST):   -2.303500
Local:           -3.163964
--------------------------
Free energy:   -116.773626
Extrapolated:  -115.621876

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.52291    1.42676
  0   301     -0.51040    1.37428
  0   302     -0.47105    1.19412
  0   303     -0.46276    1.15392

  1   300     -0.43382    1.01046
  1   301     -0.42727    0.97775
  1   302     -0.40403    0.86241
  1   303     -0.38667    0.77844


Fermi level: -0.43173

No gap

Forces in eV/Ang:
  0 Au   -0.01065   -0.01159   -0.16936
  1 Pd   -0.00198   -0.01440   -0.02286
  2 Pd    0.02916   -0.04910   -0.03166
  3 Au    0.00778   -0.01693   -0.11778
  4 Pd   -0.00139   -0.01306    0.00238
  5 Pd    0.00830    0.01388    0.02522
  6 Pd   -0.07327    0.09032    0.03523
  7 Pd    0.03388   -0.02146    0.02271
  8 Pd    0.01005   -0.01487   -0.05333
  9 Pd    0.02267   -0.03725   -0.01034
 10 Pd   -0.04558    0.01332   -0.01702
 11 Pd   -0.00295    0.01149    0.03079
 12 Pd    0.03356    0.06065   -0.02833
 13 Au    0.00661    0.01881    0.02637
 14 Pd   -0.03576   -0.00557    0.13117
 15 Pd    0.00936   -0.01365    0.02773
 16 Pd   -0.02358   -0.08461    0.06855
 17 Pd   -0.05861    0.01742    0.06176
 18 Au    0.03122    0.00656    0.13473
 19 Pd    0.02535    0.03884   -0.07957
 20 Au    0.01142   -0.01127   -0.16644
 21 Pd    0.00359    0.06154    0.03145
 22 Pd   -0.02876   -0.05006   -0.02617
 23 Pd   -0.00545   -0.01533   -0.09832
 24 Pd   -0.00100   -0.01723    0.07338
 25 Au   -0.00363    0.05729    0.13401
 26 Pd    0.05992   -0.01062   -0.02952
 27 Pd   -0.02717    0.01682   -0.02079
 28 Pd   -0.01098   -0.01512   -0.04331
 29 Pd   -0.00505   -0.06170   -0.05971
 30 Pd    0.04723    0.01360   -0.02054
 31 Pd    0.00347   -0.05036   -0.01121
 32 Pd   -0.03539    0.06133   -0.02342
 33 Pd   -0.00461   -0.01721    0.08096
 34 Pd    0.01560   -0.00626    0.02511
 35 Pd   -0.00326   -0.00598    0.07015
 36 Pd   -0.00368    0.03057    0.00470
 37 Au    0.11045   -0.04853    0.01961
 38 Pd   -0.07666    0.01200   -0.01117
 39 Pd   -0.00124    0.06789    0.00430

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.967668   -0.000944    9.928283    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993051    2.022663    9.984856    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977097    2.020214   11.994642    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.994868   -0.001266   12.021739    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990470   -0.016872   14.028168    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993545    2.006246   14.047528    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.008326    1.983248   16.028954    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.998832   -0.001805   16.030668    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988168   -0.001460   17.989014    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.005462    1.992028   18.000226    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.970263    4.012396   10.010705    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992809    5.997638    9.992399    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.963922    6.002693   12.010156    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994645    4.012450   11.994373    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.000451    4.025999   14.021161    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993858    6.015689   14.046839    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998975    6.038610   16.017625    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005148    4.011910   16.021874    ( 0.0000,  0.0000,  0.0000)
  18 Au     3.011236    4.011301   18.088404    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.005980    6.030325   17.989881    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.019903   -0.000808    9.929275    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983798    2.032001   10.015561    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.010575    2.019794   11.995299    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.981298   -0.013881   12.001728    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.996885   -0.017526   14.040796    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.983040    1.992075   14.004849    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.977430    1.990888   16.035608    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.979155   -0.010761   16.036140    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998562   -0.001443   17.990260    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.973023    1.973586   18.013228    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.017451    4.012405   10.010040    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983834    5.991995   10.013496    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.023258    6.003119   12.010556    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.981917    4.021888   11.990863    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.985542    4.025546   14.011907    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982998    6.030926   14.003005    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.985054    6.032981   16.024329    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.970505    4.023789   16.030296    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.976484    4.012190   18.008685    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.974069    6.047057   18.016733    ( 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 09:26:24  -117.502785  -2.59
iter:   2 09:27:04  -140.202376  -1.60  -2.06
iter:   3 09:27:43  -117.889276  -2.22  -1.56
iter:   4 09:28:21  -115.739082  -2.66  -2.11
iter:   5 09:29:02  -115.656144  -3.47  -2.75
iter:   6 09:29:40  -115.650186c -4.24  -3.11
iter:   7 09:30:18  -115.649029c -4.75  -3.28
iter:   8 09:30:57  -115.646241c -4.69  -3.35
iter:   9 09:31:37  -115.648113c -5.26  -3.41
iter:  10 09:32:15  -115.645025c -5.55  -3.43
iter:  11 09:32:54  -115.645121c -5.79  -3.67
iter:  12 09:33:32  -115.644393c -5.68  -3.76
iter:  13 09:34:12  -115.644499c -6.09  -3.92
iter:  14 09:34:51  -115.644311c -6.51  -3.97
iter:  15 09:35:29  -115.644423c -6.37  -3.91
iter:  16 09:36:08  -115.644382c -6.56  -4.35c
iter:  17 09:36:45  -115.644346c -7.22  -4.62c
iter:  18 09:37:21  -115.644410c -7.39  -4.57c
iter:  19 09:37:57  -115.644385c -7.64c -4.74c

Converged after 19 iterations.

Dipole moment: (-4.866232, 3.023953, 0.033146) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -192.296868
Potential:      +18.245018
External:        +0.000000
XC:             +62.711425
Entropy (-ST):   -2.301832
Local:           -3.153045
--------------------------
Free energy:   -116.795301
Extrapolated:  -115.644385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.52498    1.42557
  0   301     -0.51344    1.37722
  0   302     -0.47206    1.18764
  0   303     -0.46544    1.15552

  1   300     -0.43444    1.00181
  1   301     -0.42865    0.97287
  1   302     -0.40531    0.85715
  1   303     -0.39089    0.78736


Fermi level: -0.43408

No gap

Forces in eV/Ang:
  0 Au   -0.00960   -0.00397   -0.11042
  1 Pd   -0.00099   -0.00194   -0.01181
  2 Pd    0.01552   -0.04175    0.01035
  3 Au    0.00968    0.00518   -0.06483
  4 Pd    0.00688    0.01062    0.00005
  5 Pd   -0.00726   -0.01074   -0.00676
  6 Pd   -0.00609    0.03356    0.04125
  7 Pd   -0.03008    0.02014   -0.02638
  8 Pd    0.01105   -0.00524   -0.02812
  9 Pd    0.00888   -0.02700   -0.00191
 10 Pd   -0.01225    0.01054    0.00208
 11 Pd   -0.00180    0.00264    0.00976
 12 Pd    0.02189    0.03284   -0.00424
 13 Au   -0.01630   -0.00294    0.02845
 14 Pd    0.00874   -0.00020    0.01426
 15 Pd   -0.00974    0.00126   -0.01037
 16 Pd   -0.02352   -0.04046    0.05189
 17 Pd   -0.02940   -0.01118    0.04033
 18 Au    0.00844    0.00270    0.10310
 19 Pd    0.00702    0.02309   -0.01595
 20 Au    0.01128   -0.00395   -0.10726
 21 Pd    0.00168    0.02960    0.01510
 22 Pd   -0.01268   -0.05845    0.00348
 23 Pd   -0.00828    0.02443   -0.04215
 24 Pd   -0.00354    0.01212   -0.01977
 25 Au    0.00035   -0.01729   -0.01018
 26 Pd    0.01997    0.03556   -0.01469
 27 Pd    0.01726   -0.00467   -0.03655
 28 Pd   -0.00491   -0.00362    0.01025
 29 Pd   -0.00401   -0.02550   -0.01843
 30 Pd    0.01442    0.01062   -0.00512
 31 Pd    0.00153   -0.03083   -0.01456
 32 Pd   -0.01923    0.05064   -0.01208
 33 Pd    0.00700   -0.00743    0.09512
 34 Pd    0.00721    0.00007    0.02740
 35 Pd   -0.00100   -0.00148    0.03044
 36 Pd    0.04392   -0.05081   -0.00269
 37 Au    0.01663    0.01788    0.09754
 38 Pd   -0.02320    0.00830   -0.02420
 39 Pd   -0.00306    0.01822    0.00576

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.963193   -0.002251    9.893639    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992723    2.023662    9.980073    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.979769    2.012622   11.993705    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.996999   -0.001306   12.007293    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991830   -0.017617   14.030275    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992682    2.005155   14.051755    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.006278    1.990476   16.038986    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995885    0.000414   16.028892    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990489   -0.003192   17.978055    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.009355    1.984222   17.996947    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.964047    4.014958   10.011515    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992273    5.996452    9.994575    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.966353    6.009435   12.008691    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.992304    4.012988   11.999108    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001712    4.027451   14.030728    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992662    6.015205   14.050489    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.995166    6.030483   16.029666    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.998833    4.010931   16.032143    ( 0.0000,  0.0000,  0.0000)
  18 Au     3.016738    4.012103   18.119646    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.009741    6.037609   17.979884    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.024726   -0.002082    9.895413    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.984364    2.042866   10.021339    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.008444    2.009285   11.993526    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.979481   -0.012048   11.989697    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.995985   -0.018281   14.044241    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982967    1.990219   14.008533    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.981037    1.994738   16.034001    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.980421   -0.012025   16.031295    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.997170   -0.002909   17.986388    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.970992    1.962794   18.006407    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.024154    4.014994   10.009397    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.984374    5.981684   10.012079    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.021179    6.012949   12.008035    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982794    4.021116   12.008950    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.985908    4.026961   14.017799    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982708    6.032084   14.010437    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.990692    6.027700   16.025009    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.976934    4.026088   16.049288    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.966465    4.014288   18.002575    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.972494    6.056768   18.017320    ( 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 09:38:52  -117.833857  -2.46
iter:   2 09:39:29  -143.336881  -1.53  -2.02
iter:   3 09:40:06  -118.250202  -2.15  -1.53
iter:   4 09:40:41  -115.804819  -2.60  -2.09
iter:   5 09:41:19  -115.682555  -3.42  -2.69
iter:   6 09:41:58  -115.669710c -4.14  -3.02
iter:   7 09:42:33  -115.668157c -4.54  -3.18
iter:   8 09:43:06  -115.665404c -4.66  -3.22
iter:   9 09:43:39  -115.663692c -4.92  -3.25
iter:  10 09:44:12  -115.661308c -5.42  -3.44
iter:  11 09:44:45  -115.661472c -5.80  -3.64
iter:  12 09:45:16  -115.660523c -5.64  -3.69
iter:  13 09:45:49  -115.660693c -5.87  -3.73
iter:  14 09:46:22  -115.660504c -6.24  -3.99
iter:  15 09:46:54  -115.660630c -6.51  -3.83
iter:  16 09:47:26  -115.660579c -6.54  -4.09c
iter:  17 09:47:59  -115.660682c -6.83  -4.22c
iter:  18 09:48:33  -115.660782c -6.81  -4.37c
iter:  19 09:49:07  -115.660554c -7.04  -4.34c
iter:  20 09:49:41  -115.660643c -7.50c -4.57c

Converged after 20 iterations.

Dipole moment: (-4.757470, 3.222030, 0.035674) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -194.017954
Potential:      +19.622453
External:        +0.000000
XC:             +63.039993
Entropy (-ST):   -2.298515
Local:           -3.155879
--------------------------
Free energy:   -116.809900
Extrapolated:  -115.660643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.53022    1.43195
  0   301     -0.51780    1.38010
  0   302     -0.47399    1.17917
  0   303     -0.46927    1.15624

  1   300     -0.43840    1.00316
  1   301     -0.43150    0.96869
  1   302     -0.40827    0.85358
  1   303     -0.39713    0.79958


Fermi level: -0.43776

No gap

Forces in eV/Ang:
  0 Au   -0.00790    0.00300   -0.01334
  1 Pd   -0.00079    0.00997    0.00654
  2 Pd    0.00831   -0.02338    0.00520
  3 Au   -0.01273    0.01096   -0.02148
  4 Pd    0.00927    0.00735   -0.01161
  5 Pd   -0.00911   -0.00980   -0.03039
  6 Pd   -0.00069    0.01902   -0.00226
  7 Pd   -0.00199    0.00235   -0.05132
  8 Pd    0.00219    0.00285    0.02268
  9 Pd   -0.00146   -0.00751    0.02212
 10 Pd    0.01742   -0.00263    0.03441
 11 Pd   -0.00099   -0.00314   -0.00845
 12 Pd   -0.00866    0.02375    0.00048
 13 Au    0.01382   -0.02329    0.00087
 14 Pd   -0.00372   -0.01116   -0.02395
 15 Pd   -0.00791    0.01909   -0.01490
 16 Pd    0.00518   -0.00735   -0.00476
 17 Pd   -0.01725   -0.01068   -0.00733
 18 Au   -0.00180   -0.00519    0.05132
 19 Pd   -0.00508    0.00691    0.03262
 20 Au    0.00914    0.00284   -0.02633
 21 Pd    0.00230   -0.00099    0.00560
 22 Pd   -0.01274   -0.00166    0.00131
 23 Pd    0.01193    0.00208   -0.01603
 24 Pd   -0.01524    0.00895   -0.04262
 25 Au    0.01718   -0.00374   -0.02025
 26 Pd   -0.00213    0.01812   -0.01529
 27 Pd    0.01159   -0.00062   -0.02647
 28 Pd   -0.00012    0.00281    0.00524
 29 Pd   -0.00134    0.00246    0.02911
 30 Pd   -0.02088   -0.00262    0.04556
 31 Pd    0.00246    0.00059    0.01061
 32 Pd    0.00346    0.00144   -0.00284
 33 Pd   -0.00224    0.01393    0.03351
 34 Pd    0.00106   -0.01065    0.00727
 35 Pd    0.01393   -0.00089   -0.01792
 36 Pd    0.00136   -0.01154   -0.02030
 37 Au    0.00622   -0.01458    0.02880
 38 Pd    0.00978   -0.00347    0.02267
 39 Pd   -0.00154   -0.00284    0.04031

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.961311   -0.002218    9.884746    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992559    2.025005    9.979755    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.981266    2.008558   11.993691    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.995907   -0.000249   12.001800    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.993094   -0.017225   14.029454    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.991607    2.004044   14.049539    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.005363    1.994356   16.040593    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995715    0.000712   16.023156    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991159   -0.003274   17.978230    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.010100    1.981742   17.998688    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.964511    4.015157   10.015550    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992044    5.995824    9.994131    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.965736    6.013574   12.008297    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993685    4.010594   11.999983    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001199    4.026478   14.030812    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991697    6.017190   14.050011    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.995140    6.027902   16.031477    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995498    4.009775   16.033402    ( 0.0000,  0.0000,  0.0000)
  18 Au     3.017894    4.011685   18.132037    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.010086    6.039976   17.981053    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.026808   -0.002057    9.885164    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.984758    2.045203   10.023295    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.006513    2.007338   11.993023    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.980546   -0.011916   11.985114    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.994063   -0.017761   14.040963    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.984910    1.990017   14.008100    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.981660    1.997035   16.031934    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.981578   -0.012210   16.027615    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.996845   -0.002964   17.985599    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.970390    1.960567   18.008105    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.023378    4.015201   10.014485    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.984782    5.979527   10.013168    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.021218    6.014922   12.007178    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982587    4.022575   12.015919    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.986082    4.026030   14.019706    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.984249    6.032252   14.010022    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.991367    6.026228   16.022902    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.979580    4.024320   16.055505    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.965137    4.014313   18.004108    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.971985    6.058864   18.022047    ( 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 09:50:32  -115.866861  -3.42
iter:   2 09:51:07  -120.658098  -2.46  -2.51
iter:   3 09:51:40  -115.811935  -2.93  -1.90
iter:   4 09:52:14  -115.676066  -3.74  -2.68
iter:   5 09:52:48  -115.665512c -4.45  -3.27
iter:   6 09:53:22  -115.665173c -5.27  -3.62
iter:   7 09:53:56  -115.664180c -5.46  -3.76
iter:   8 09:54:30  -115.664191c -5.94  -3.90
iter:   9 09:55:08  -115.664387c -6.29  -4.05c
iter:  10 09:55:51  -115.664514c -6.46  -4.22c
iter:  11 09:56:34  -115.664214c -6.83  -4.22c
iter:  12 09:57:18  -115.664439c -7.14  -4.43c
iter:  13 09:58:01  -115.664275c -7.13  -4.38c
iter:  14 09:58:46  -115.664274c -7.36  -4.69c
iter:  15 09:59:29  -115.664227c -7.68c -4.81c

Converged after 15 iterations.

Dipole moment: (-4.689842, 3.125751, 0.035982) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -195.175053
Potential:      +20.613677
External:        +0.000000
XC:             +63.198994
Entropy (-ST):   -2.297377
Local:           -3.153156
--------------------------
Free energy:   -116.812915
Extrapolated:  -115.664227

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.53217    1.43136
  0   301     -0.51966    1.37912
  0   302     -0.47609    1.17920
  0   303     -0.47142    1.15653

  1   300     -0.44059    1.00367
  1   301     -0.43387    0.97006
  1   302     -0.41057    0.85460
  1   303     -0.39923    0.79959


Fermi level: -0.43986

No gap

Forces in eV/Ang:
  0 Au   -0.00346    0.00425   -0.00284
  1 Pd   -0.00092    0.00366   -0.01308
  2 Pd   -0.00650   -0.00608   -0.00509
  3 Au   -0.00230   -0.00260   -0.02234
  4 Pd   -0.00083    0.00553   -0.00971
  5 Pd   -0.00800   -0.00207   -0.01698
  6 Pd    0.00903   -0.00106    0.00664
  7 Pd   -0.00372    0.00696   -0.01204
  8 Pd    0.00330    0.00516    0.01483
  9 Pd   -0.00370   -0.00516    0.01478
 10 Pd    0.00909   -0.00267    0.02457
 11 Pd   -0.00126   -0.00352   -0.01465
 12 Pd    0.00429    0.00197   -0.00381
 13 Au   -0.00432    0.00566    0.01104
 14 Pd    0.00303    0.00073   -0.02573
 15 Pd   -0.00609   -0.00355   -0.02405
 16 Pd    0.00087   -0.00333    0.00278
 17 Pd   -0.00671   -0.00223    0.00059
 18 Au   -0.00159   -0.00308    0.03165
 19 Pd   -0.00525    0.00183    0.02435
 20 Au    0.00451    0.00413   -0.00389
 21 Pd    0.00042    0.00524    0.00028
 22 Pd    0.01200   -0.00720   -0.00123
 23 Pd   -0.00096    0.00708   -0.00677
 24 Pd    0.00620    0.00820   -0.03484
 25 Au    0.00261   -0.00875   -0.02452
 26 Pd   -0.00630    0.00399   -0.00547
 27 Pd    0.00460   -0.00323   -0.00667
 28 Pd   -0.00088    0.00351   -0.00271
 29 Pd    0.00068    0.00062    0.03079
 30 Pd   -0.00676   -0.00263    0.02283
 31 Pd    0.00035   -0.00369   -0.00037
 32 Pd   -0.00051    0.00375   -0.00125
 33 Pd    0.00125    0.00195    0.00311
 34 Pd    0.00232   -0.00167    0.00366
 35 Pd    0.00442   -0.00159   -0.00812
 36 Pd    0.00452   -0.00977   -0.00752
 37 Au   -0.00121    0.00569    0.01426
 38 Pd    0.00688   -0.00189    0.01948
 39 Pd    0.00105   -0.00633    0.02484

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    13.907    13.907   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     63.409    63.409   1.4% ||
Hamiltonian:                                 9.913     0.051   0.0% |
 Atomic:                                     1.545     0.730   0.0% |
  XC Correction:                             0.815     0.815   0.0% |
 Calculate atomic Hamiltonians:              5.213     5.213   0.1% |
 Communicate:                                0.058     0.058   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.038     0.038   0.0% |
 XC 3D grid:                                 3.008     3.008   0.1% |
LCAO initialization:                        71.042     0.519   0.0% |
 LCAO eigensolver:                           8.915     0.003   0.0% |
  Calculate projections:                     0.032     0.032   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.355     0.355   0.0% |
  Potential matrix:                          8.429     8.429   0.2% |
  Sum over cells:                            0.053     0.053   0.0% |
 LCAO to grid:                              59.780    59.780   1.3% ||
 Set positions (LCAO WFS):                   1.828     0.297   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.167     1.167   0.0% |
  ST tci:                                    0.303     0.303   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.664     0.664   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                4434.070   424.178   9.2% |---|
 Davidson:                                3468.518   673.933  14.6% |-----|
  Apply H:                                 319.525   311.637   6.7% |--|
   HMM T:                                    7.888     7.888   0.2% |
  Subspace diag:                           599.025     0.026   0.0% |
   calc_h_matrix:                          436.114   108.177   2.3% ||
    Apply H:                               327.937   319.395   6.9% |--|
     HMM T:                                  8.542     8.542   0.2% |
   diagonalize:                             12.057    12.057   0.3% |
   rotate_psi:                             150.827   150.827   3.3% ||
  calc. matrices:                         1294.863   637.977  13.8% |-----|
   Apply H:                                656.886   640.445  13.9% |-----|
    HMM T:                                  16.441    16.441   0.4% |
  diagonalize:                             284.202   284.202   6.1% |-|
  rotate_psi:                              296.971   296.971   6.4% |--|
 Density:                                  333.174     0.005   0.0% |
  Atomic density matrices:                   1.684     1.684   0.0% |
  Mix:                                     129.186   129.186   2.8% ||
  Multipole moments:                         0.075     0.075   0.0% |
  Pseudo density:                          202.224   202.220   4.4% |-|
   Symmetrize density:                       0.004     0.004   0.0% |
 Hamiltonian:                              194.442     0.988   0.0% |
  Atomic:                                   39.081    24.332   0.5% |
   XC Correction:                           14.749    14.749   0.3% |
  Calculate atomic Hamiltonians:            96.967    96.967   2.1% ||
  Communicate:                               0.066     0.066   0.0% |
  Poisson:                                   0.711     0.711   0.0% |
  XC 3D grid:                               56.630    56.630   1.2% |
 Orthonormalize:                            13.757     0.002   0.0% |
  calc_s_matrix:                             2.364     2.364   0.1% |
  inverse-cholesky:                          0.475     0.475   0.0% |
  projections:                               7.435     7.435   0.2% |
  rotate_psi_s:                              3.481     3.481   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      30.779    30.779   0.7% |
-------------------------------------------------------------------
Total:                                              4623.822 100.0%

Memory usage: 1000.39 MiB
Date: Mon Mar 27 09:59:44 2023
