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

User:   lacmarco@node431.cluster
Date:   Mon Mar 27 07:55:45 2023
Arch:   x86_64
Pid:    38604
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: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.18 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     Au  |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdAu      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

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 Au     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 Au     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 Au     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 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     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 Au     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:58:23  -148.050400
iter:   2 07:59:24  -138.495041  -1.29  -1.21
iter:   3 08:00:22  -139.077202  -1.47  -1.27
iter:   4 08:01:22  -162.097268  -0.92  -1.28
iter:   5 08:02:21  -138.923480  -0.59  -1.26
iter:   6 08:03:20  -122.883859  -1.71  -1.68
iter:   7 08:04:18  -117.146615  -1.52  -1.79
iter:   8 08:05:17  -117.546215  -2.31  -1.80
iter:   9 08:06:16  -115.997470  -2.21  -1.88
iter:  10 08:07:16  -115.115332  -2.46  -2.04
iter:  11 08:08:15  -114.759785  -2.53  -2.09
iter:  12 08:09:15  -114.667546  -3.12  -2.20
iter:  13 08:10:15  -114.597987c -3.11  -2.26
iter:  14 08:11:16  -114.523349c -3.04  -2.38
iter:  15 08:12:15  -114.500738c -3.49  -2.49
iter:  16 08:13:14  -114.471378c -4.00  -2.63
iter:  17 08:14:14  -114.463029c -4.00  -2.72
iter:  18 08:15:14  -114.446714c -3.97  -2.79
iter:  19 08:16:13  -114.446540c -4.42  -2.93
iter:  20 08:17:12  -114.442857c -4.61  -2.94
iter:  21 08:18:11  -114.442244c -4.73  -3.04
iter:  22 08:19:11  -114.443809c -5.35  -3.11
iter:  23 08:20:09  -114.442055c -4.92  -3.10
iter:  24 08:21:08  -114.441428c -5.01  -3.19
iter:  25 08:22:08  -114.441715c -4.92  -3.32
iter:  26 08:23:08  -114.441208c -5.96  -3.56
iter:  27 08:24:08  -114.440682c -5.33  -3.66
iter:  28 08:25:07  -114.442056c -5.64  -3.87
iter:  29 08:26:07  -114.440316c -5.85  -3.60
iter:  30 08:27:07  -114.440248c -6.37  -4.11c
iter:  31 08:28:06  -114.440220c -6.83  -4.35c
iter:  32 08:29:05  -114.440248c -7.40c -4.43c

Converged after 32 iterations.

Dipole moment: (-3.848809, 0.000964, -0.002356) |e|*Ang

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

Kinetic:       -179.499773
Potential:      +12.553839
External:        +0.000000
XC:             +56.519787
Entropy (-ST):   -2.167959
Local:           -2.930122
--------------------------
Free energy:   -115.524227
Extrapolated:  -114.440248

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45560    1.32818
  0   299     -0.43782    1.24672
  0   300     -0.42237    1.17292
  0   301     -0.38523    0.98896

  1   298     -0.44212    1.26680
  1   299     -0.40038    1.06461
  1   300     -0.37909    0.95827
  1   301     -0.36116    0.86936


Fermi level: -0.38744

No gap

Forces in eV/Ang:
  0 Au    0.17704   -0.00570   -0.85327
  1 Pd    0.19818    0.07228    0.04590
  2 Au    0.17082    0.54772   -0.14761
  3 Pd    0.54212   -0.00203   -0.09310
  4 Au    0.16665   -0.17023    0.39276
  5 Pd    0.40778    0.12885    0.00807
  6 Au   -0.00073   -0.04029    0.14031
  7 Pd    0.13637   -0.00427    0.20766
  8 Pd    0.00384   -0.14504   -0.08559
  9 Pd    0.22142   -0.08560   -0.04620
 10 Pd   -0.00526    0.00547   -0.01889
 11 Pd    0.18643   -0.07313    0.04762
 12 Au    0.16946   -0.54069   -0.11789
 13 Pd    0.24245   -0.00325   -0.06619
 14 Pd    0.00028    0.13742    0.12118
 15 Pd    0.13735   -0.13134   -0.00332
 16 Pd   -0.00110    0.04147    0.12150
 17 Pd    0.17645    0.00249   -0.05292
 18 Au   -0.00086    0.18349    0.47318
 19 Pd   -0.04788    0.08742   -0.04844
 20 Pd   -0.12765    0.00856    0.09869
 21 Pd   -0.18856    0.19744   -0.08604
 22 Pd   -0.11641    0.11304   -0.09187
 23 Au   -0.74898    0.00076   -0.12976
 24 Pd   -0.13209    0.13576    0.04413
 25 Pd   -0.40023    0.25797    0.14860
 26 Pd    0.00176   -0.00640    0.07669
 27 Pd   -0.14122   -0.00519    0.23670
 28 Pd   -0.00241    0.13032   -0.08798
 29 Pd   -0.22312   -0.07718   -0.05260
 30 Pd    0.00608   -0.00829    0.26116
 31 Pd   -0.17638   -0.19829   -0.08415
 32 Pd   -0.11794   -0.11037   -0.09352
 33 Pd   -0.24723   -0.00308   -0.07179
 34 Pd    0.00235   -0.13261   -0.19875
 35 Pd   -0.13187   -0.26007    0.13799
 36 Au   -0.00002    0.01186    0.11507
 37 Pd   -0.17685    0.00229   -0.03082
 38 Pd    0.00211   -0.14015   -0.10497
 39 Pd    0.04994    0.07937   -0.05513

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.005913   -0.000570    9.914673    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.013474    2.012675   10.004590    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.005291    2.060219   11.990686    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.047869   -0.000203   11.996137    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.004874   -0.017023   14.050171    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.034435    2.018332   14.011702    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988136    2.001419   16.030373    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007293   -0.000427   16.037108    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988593   -0.014504   18.013231    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.015798    1.996888   18.017170    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987683    4.011442    9.998111    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.012299    6.009029   10.004762    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.005155    5.962273   11.993658    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.017901    4.010570   11.998828    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988237    4.024637   14.023013    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007392    6.003208   14.010563    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988099    6.020489   16.028492    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.011301    4.011143   16.011050    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988123    4.029243   18.069107    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.988868    6.025084   18.016946    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.986339    0.000856   10.009869    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.963906    2.025191    9.991396    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.987463    2.016751   11.996261    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.907863    0.000076   11.992472    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985895    0.013576   14.015308    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.942739    2.031244   14.025755    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999280    2.004808   16.024011    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.968640   -0.000519   16.040013    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998863    0.013032   18.012992    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.960450    1.997729   18.016529    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999712    4.010065   10.026116    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.965123    5.996513    9.991585    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.987310    6.005306   11.996095    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.958039    4.010586   11.998269    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999338    3.997634   13.991020    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.969575    5.990336   14.024693    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.999102    6.017528   16.027849    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.965076    4.011123   16.013260    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999315    3.996880   18.011292    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.987756    6.024279   18.016277    ( 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 08:30:35  -119.497294  -1.36
iter:   2 08:31:34  -123.933656  -1.81  -1.90
iter:   3 08:32:34  -117.570804  -2.05  -1.74
iter:   4 08:33:33  -115.194606  -2.59  -2.00
iter:   5 08:34:32  -115.079471  -2.73  -2.29
iter:   6 08:35:30  -114.723373  -3.13  -2.34
iter:   7 08:36:29  -114.662111  -3.25  -2.64
iter:   8 08:37:28  -114.653966c -3.83  -2.85
iter:   9 08:38:27  -114.664538c -4.32  -2.95
iter:  10 08:39:25  -114.645937c -4.53  -2.91
iter:  11 08:40:25  -114.644039c -4.52  -3.06
iter:  12 08:41:24  -114.644997c -4.71  -3.22
iter:  13 08:42:23  -114.642973c -5.16  -3.24
iter:  14 08:43:21  -114.642225c -5.07  -3.45
iter:  15 08:44:22  -114.642206c -5.04  -3.65
iter:  16 08:45:21  -114.642302c -5.60  -3.54
iter:  17 08:46:19  -114.641613c -6.14  -3.68
iter:  18 08:47:15  -114.641637c -6.38  -3.83
iter:  19 08:48:17  -114.641353c -5.94  -3.84
iter:  20 08:49:15  -114.641308c -6.19  -4.02c
iter:  21 08:50:16  -114.641399c -6.63  -4.12c
iter:  22 08:51:15  -114.641325c -6.45  -4.20c
iter:  23 08:52:14  -114.641482c -6.45  -3.92
iter:  24 08:53:14  -114.641415c -7.32  -4.36c
iter:  25 08:54:13  -114.641425c -7.34  -4.60c
iter:  26 08:55:12  -114.641372c -7.46c -4.56c

Converged after 26 iterations.

Dipole moment: (-6.846619, 0.242085, 0.002697) |e|*Ang

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

Kinetic:       -184.707197
Potential:      +16.837155
External:        +0.000000
XC:             +57.284522
Entropy (-ST):   -2.176863
Local:           -2.967421
--------------------------
Free energy:   -115.729804
Extrapolated:  -114.641372

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46110    1.32408
  0   299     -0.44335    1.24253
  0   300     -0.41664    1.11341
  0   301     -0.38781    0.96979

  1   298     -0.44272    1.23956
  1   299     -0.41468    1.10373
  1   300     -0.38589    0.96020
  1   301     -0.37698    0.91584


Fermi level: -0.39386

No gap

Forces in eV/Ang:
  0 Au    0.00607   -0.00432   -0.14420
  1 Pd    0.10297    0.03087   -0.04870
  2 Au   -0.07222   -0.26911    0.06050
  3 Pd   -0.13120    0.00123   -0.02693
  4 Au   -0.07045    0.03802   -0.29875
  5 Pd    0.00846    0.01519    0.02977
  6 Au    0.01019    0.13643    0.09053
  7 Pd    0.07857    0.00943    0.06773
  8 Pd    0.00637   -0.05889   -0.00868
  9 Pd    0.08311    0.00604   -0.00124
 10 Pd   -0.00086    0.00805   -0.17993
 11 Pd    0.09304   -0.03222   -0.04328
 12 Au   -0.07639    0.26204   -0.08003
 13 Pd    0.14390   -0.00065   -0.00638
 14 Pd    0.01443   -0.03234    0.17472
 15 Pd    0.08755   -0.03812    0.01903
 16 Pd    0.00811   -0.10594    0.09737
 17 Pd   -0.02091   -0.01501    0.05090
 18 Au    0.00480    0.02150    0.21019
 19 Pd   -0.00191    0.01700    0.01055
 20 Pd   -0.10769    0.00686   -0.15391
 21 Pd   -0.05077    0.05436   -0.03803
 22 Pd   -0.03203    0.09019   -0.06591
 23 Au    0.32403    0.00196    0.00283
 24 Pd   -0.03856   -0.01944    0.14827
 25 Pd    0.02137   -0.02912   -0.01524
 26 Pd   -0.01451    0.00387    0.03467
 27 Pd   -0.05904    0.00956    0.00488
 28 Pd   -0.00716    0.05436    0.05430
 29 Pd   -0.08386    0.01216   -0.00159
 30 Pd   -0.00533   -0.00434    0.00849
 31 Pd   -0.04000   -0.05569   -0.03282
 32 Pd   -0.03468   -0.09314    0.02901
 33 Pd   -0.09516   -0.00028   -0.00417
 34 Pd   -0.01935    0.03986   -0.02901
 35 Pd   -0.02962    0.01178   -0.03038
 36 Au   -0.01817   -0.00684    0.02159
 37 Pd    0.02403   -0.01506    0.10622
 38 Pd   -0.00452   -0.06169   -0.01163
 39 Pd    0.00438    0.01102    0.00987

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.009239   -0.001070    9.887707    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.026349    2.016735   10.000667    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.001071    2.043114   11.994151    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.043800   -0.000118   11.992129    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.000757   -0.016048   14.027840    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.041570    2.021778   14.014659    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.989094    2.013775   16.041166    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.016887    0.000404   16.046777    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989260   -0.022359   18.011076    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.027144    1.996133   18.016334    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987520    4.012293    9.980696    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.024046    6.004827   10.001383    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.000517    5.978815   11.984213    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.035358    4.010457   11.997193    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989614    4.023693   14.041520    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.017855    5.997542   14.012322    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988854    6.011052   16.039644    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.012050    4.009754   16.015072    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988567    4.034138   18.096453    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.987943    6.028058   18.017197    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.974110    0.001642    9.996756    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.956148    2.033429    9.986441    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.982608    2.027088   11.988563    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.927071    0.000275   11.990727    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.980175    0.013833   14.030102    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.938560    2.032478   14.026612    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997927    2.005077   16.028500    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.960830    0.000311   16.044151    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998144    0.020227   18.016793    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.949006    1.997689   18.015562    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999299    4.009524   10.030979    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.958579    5.988136    9.987156    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.982179    5.994730   11.997404    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.945146    4.010512   11.996758    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.997534    3.999368   13.985174    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.964710    5.987419   14.023944    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.997373    6.017061   16.031690    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.964617    4.009725   16.022889    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998918    3.988834   18.008556    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.988948    6.026560   18.016361    ( 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 08:56:43  -116.035973  -2.29
iter:   2 08:57:43  -129.261194  -1.81  -2.12
iter:   3 08:58:43  -115.756684  -2.32  -1.67
iter:   4 08:59:43  -114.753169  -2.86  -2.27
iter:   5 09:00:43  -114.707081  -3.57  -2.76
iter:   6 09:01:43  -114.715284c -3.88  -2.88
iter:   7 09:02:44  -114.682959c -4.51  -2.87
iter:   8 09:03:45  -114.678704c -4.52  -3.19
iter:   9 09:04:44  -114.678030c -4.88  -3.37
iter:  10 09:05:45  -114.677197c -5.41  -3.48
iter:  11 09:06:44  -114.677476c -5.46  -3.59
iter:  12 09:07:45  -114.677386c -5.80  -3.70
iter:  13 09:08:46  -114.677830c -5.93  -3.84
iter:  14 09:09:46  -114.677153c -5.96  -3.59
iter:  15 09:10:45  -114.676974c -6.09  -4.03c
iter:  16 09:11:45  -114.677015c -6.46  -4.24c
iter:  17 09:12:44  -114.676924c -6.94  -4.31c
iter:  18 09:13:44  -114.676939c -7.03  -4.41c
iter:  19 09:14:45  -114.676976c -7.28  -4.52c
iter:  20 09:15:45  -114.676886c -7.28  -4.45c
iter:  21 09:16:46  -114.676921c -7.65c -4.56c

Converged after 21 iterations.

Dipole moment: (-7.444909, 0.114483, 0.003272) |e|*Ang

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

Kinetic:       -187.752522
Potential:      +19.348819
External:        +0.000000
XC:             +57.796572
Entropy (-ST):   -2.175686
Local:           -2.981948
--------------------------
Free energy:   -115.764764
Extrapolated:  -114.676921

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46168    1.31895
  0   299     -0.44366    1.23586
  0   300     -0.41728    1.10805
  0   301     -0.38898    0.96696

  1   298     -0.44330    1.23417
  1   299     -0.41813    1.11225
  1   300     -0.38827    0.96344
  1   301     -0.38127    0.92855


Fermi level: -0.39559

No gap

Forces in eV/Ang:
  0 Au    0.01093    0.01353   -0.11046
  1 Pd    0.00473    0.02452   -0.03387
  2 Au   -0.00135   -0.00443   -0.04816
  3 Pd   -0.04992    0.00015   -0.02998
  4 Au    0.01415    0.01362    0.04689
  5 Pd   -0.05756   -0.01860    0.02446
  6 Au    0.00593   -0.02726    0.04776
  7 Pd   -0.08749    0.01340   -0.03368
  8 Pd   -0.00119   -0.00296   -0.02747
  9 Pd    0.01550    0.02142    0.03007
 10 Pd    0.01699   -0.01872   -0.01481
 11 Pd    0.03266   -0.02495   -0.03580
 12 Au    0.00134   -0.00078   -0.06514
 13 Pd   -0.15742   -0.00379   -0.00123
 14 Pd    0.00938    0.00865   -0.03711
 15 Pd   -0.04344    0.01471    0.00985
 16 Pd    0.00768    0.00512   -0.01567
 17 Pd   -0.01615   -0.00019    0.07373
 18 Au    0.00964   -0.01672    0.15959
 19 Pd    0.02084   -0.00703    0.03288
 20 Pd   -0.00692   -0.00732   -0.03677
 21 Pd   -0.01252    0.00700   -0.01637
 22 Pd    0.04581   -0.11091    0.00136
 23 Au    0.00528    0.00195   -0.07993
 24 Pd    0.02490   -0.00550   -0.02320
 25 Pd    0.02170   -0.02795    0.00204
 26 Pd    0.00448    0.03332   -0.02376
 27 Pd    0.05776    0.01192   -0.04763
 28 Pd    0.00658    0.00334    0.08272
 29 Pd   -0.01812    0.01071    0.02340
 30 Pd    0.00217    0.01098   -0.09654
 31 Pd   -0.03705   -0.00728   -0.01846
 32 Pd    0.04746    0.11102    0.01322
 33 Pd    0.10659   -0.00411    0.01650
 34 Pd    0.02144    0.01300    0.07680
 35 Pd    0.00774    0.01957   -0.00571
 36 Au    0.01356   -0.04334    0.04279
 37 Pd    0.01155    0.00228    0.07153
 38 Pd   -0.00875   -0.00813    0.01954
 39 Pd   -0.02299    0.00320    0.02471

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.011227    0.000134    9.869423    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.030324    2.020269    9.996242    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999784    2.038003   11.990327    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.037738   -0.000080   11.988067    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.001034   -0.014430   14.026391    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.037808    2.020874   14.017888    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.989943    2.014445   16.048838    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.010834    0.001959   16.046074    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989324   -0.024792   18.007769    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.031769    1.998051   18.019087    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989158    4.010671    9.974481    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.030482    6.001211    9.996914    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.999383    5.983255   11.975187    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.024519    4.010051   11.996626    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990918    4.024291   14.042888    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.016402    5.997457   14.013778    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989820    6.008986   16.041130    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.010653    4.009356   16.023474    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.989643    4.033813   18.119713    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989756    6.028171   18.020524    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.970092    0.001132    9.989536    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.952794    2.036366    9.983469    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.985824    2.018917   11.986601    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.932840    0.000521   11.982335    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.981084    0.013356   14.031836    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.939575    2.030041   14.027046    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.998002    2.008451   16.027369    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.964424    0.001717   16.040558    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998600    0.022518   18.026024    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.944095    1.998740   18.017617    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999402    4.010464   10.022737    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.953126    5.985133    9.984121    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.985483    6.002846   11.999072    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.952193    4.010085   11.997981    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999166    4.001129   13.991191    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.964152    5.988567   14.023172    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.998245    6.012640   16.036975    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.965639    4.009570   16.032602    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.997942    3.985837   18.009748    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.986995    6.027498   18.018832    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:18:16  -115.082432  -2.82
iter:   2 09:19:18  -118.116664  -2.46  -2.41
iter:   3 09:20:21  -115.029794  -2.77  -1.99
iter:   4 09:21:23  -114.704994  -3.61  -2.51
iter:   5 09:22:24  -114.699253  -4.23  -3.19
iter:   6 09:23:24  -114.694648c -4.88  -3.20
iter:   7 09:24:25  -114.693279c -5.21  -3.49
iter:   8 09:25:26  -114.692740c -5.31  -3.60
iter:   9 09:26:27  -114.692591c -5.76  -3.73
iter:  10 09:27:29  -114.692761c -6.04  -3.69
iter:  11 09:28:31  -114.692644c -6.16  -3.86
iter:  12 09:29:32  -114.692557c -6.31  -4.08c
iter:  13 09:30:34  -114.692512c -6.56  -4.12c
iter:  14 09:31:35  -114.692428c -6.84  -4.28c
iter:  15 09:32:38  -114.692533c -6.69  -4.37c
iter:  16 09:33:39  -114.692303c -7.20  -4.25c
iter:  17 09:34:42  -114.692342c -7.22  -4.45c
iter:  18 09:35:44  -114.692329c -7.67c -4.63c

Converged after 18 iterations.

Dipole moment: (-7.354309, -0.110485, 0.002846) |e|*Ang

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

Kinetic:       -190.368749
Potential:      +21.492326
External:        +0.000000
XC:             +58.244768
Entropy (-ST):   -2.174576
Local:           -2.973385
--------------------------
Free energy:   -115.779617
Extrapolated:  -114.692329

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46365    1.31555
  0   299     -0.44635    1.23567
  0   300     -0.42039    1.10995
  0   301     -0.39189    0.96789

  1   298     -0.44739    1.24059
  1   299     -0.41988    1.10741
  1   300     -0.39190    0.96798
  1   301     -0.38417    0.92942


Fermi level: -0.39831

No gap

Forces in eV/Ang:
  0 Au    0.01189    0.00842   -0.08162
  1 Pd   -0.00729    0.01640   -0.01794
  2 Au    0.00680    0.01822   -0.05655
  3 Pd   -0.01672   -0.00065   -0.02809
  4 Au    0.00427   -0.00767    0.05202
  5 Pd   -0.02443    0.00083   -0.00340
  6 Au   -0.01080    0.00988    0.03429
  7 Pd   -0.00976   -0.00889   -0.00794
  8 Pd   -0.00569    0.00163   -0.00075
  9 Pd    0.00051    0.00163    0.03606
 10 Pd    0.00610   -0.01465   -0.00310
 11 Pd    0.01127   -0.01555   -0.02005
 12 Au    0.00849   -0.01390   -0.04208
 13 Pd   -0.03696   -0.00427    0.00635
 14 Pd   -0.00862    0.00360   -0.03645
 15 Pd   -0.03002    0.01133   -0.00062
 16 Pd   -0.00469   -0.01210    0.00045
 17 Pd   -0.03298    0.00530    0.04405
 18 Au    0.00302   -0.00920    0.09784
 19 Pd    0.01368    0.00193    0.03009
 20 Pd    0.00772   -0.00558   -0.01807
 21 Pd   -0.00055    0.00227   -0.02030
 22 Pd    0.00402   -0.02354    0.02084
 23 Au   -0.01682   -0.00147   -0.06463
 24 Pd    0.01103   -0.00764   -0.02673
 25 Pd    0.02567   -0.00170    0.00428
 26 Pd    0.00019   -0.01179   -0.01301
 27 Pd    0.01137   -0.00506   -0.00777
 28 Pd    0.00330   -0.00976    0.02151
 29 Pd    0.00153   -0.00531    0.02800
 30 Pd   -0.00101    0.00550   -0.01852
 31 Pd   -0.01822   -0.00156   -0.02146
 32 Pd    0.00822    0.02831    0.00459
 33 Pd    0.03898   -0.00388    0.00485
 34 Pd   -0.00120   -0.00678    0.00404
 35 Pd    0.02464    0.01149    0.00427
 36 Au    0.00006    0.02782    0.02582
 37 Pd    0.04440    0.00179    0.02951
 38 Pd   -0.00541    0.00379    0.04597
 39 Pd   -0.00866    0.00855    0.02474

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.014836    0.001950    9.841767    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.033676    2.025462    9.990446    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999419    2.034976   11.979881    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.031395   -0.000158   11.980660    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.000878   -0.014857   14.029441    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.033731    2.021458   14.019285    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988642    2.019362   16.060357    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.009005    0.001238   16.046692    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988524   -0.027323   18.005826    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.036361    1.998928   18.026219    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990825    4.007697    9.967339    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.037751    5.996099    9.990864    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.999273    5.986627   11.962101    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.017942    4.009126   11.997119    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990273    4.024906   14.041514    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.013104    5.998053   14.014668    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989573    6.003825   16.044432    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004550    4.009783   16.035387    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.990698    4.033231   18.152295    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992627    6.029244   18.027113    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.966941    0.000151    9.980413    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.949550    2.039855    9.977615    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.986658    2.014046   11.987605    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.936898    0.000413   11.967435    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.982010    0.011888   14.031416    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.943478    2.029035   14.028140    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997742    2.007819   16.025728    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.965981    0.001599   16.038739    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999181    0.023434   18.034326    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.939720    1.998242   18.023050    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999169    4.011660   10.017382    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.946281    5.981709    9.978165    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.987014    6.008463   12.000851    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.958700    4.009227   11.998956    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999177    4.001088   13.992918    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.967052    5.990351   14.023405    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.998190    6.015579   16.044433    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.973635    4.009485   16.043854    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.996525    3.983409   18.017530    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.984999    6.029880   18.024118    ( 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 09:37:17  -115.258401  -2.63
iter:   2 09:38:19  -115.156855  -2.50  -2.28
iter:   3 09:39:21  -114.766704  -3.43  -2.44
iter:   4 09:40:23  -114.720178  -4.18  -2.76
iter:   5 09:41:25  -114.707128c -4.76  -2.97
iter:   6 09:42:27  -114.703210c -4.59  -3.25
iter:   7 09:43:30  -114.702514c -5.10  -3.47
iter:   8 09:44:34  -114.702387c -5.75  -3.60
iter:   9 09:45:36  -114.702575c -5.43  -3.67
iter:  10 09:46:40  -114.703919c -5.82  -3.83
iter:  11 09:47:41  -114.702515c -6.05  -3.66
iter:  12 09:48:43  -114.702538c -6.63  -3.96
iter:  13 09:49:45  -114.702384c -6.34  -4.14c
iter:  14 09:50:48  -114.702235c -6.52  -4.29c
iter:  15 09:51:50  -114.702164c -6.90  -4.43c
iter:  16 09:52:51  -114.702093c -7.10  -4.53c
iter:  17 09:53:54  -114.702203c -7.56c -4.42c

Converged after 17 iterations.

Dipole moment: (-7.245653, 0.064156, 0.002094) |e|*Ang

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

Kinetic:       -194.200857
Potential:      +24.681781
External:        +0.000000
XC:             +58.898713
Entropy (-ST):   -2.173757
Local:           -2.994962
--------------------------
Free energy:   -115.789081
Extrapolated:  -114.702203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46692    1.31571
  0   299     -0.44993    1.23730
  0   300     -0.42426    1.11310
  0   301     -0.39396    0.96206

  1   298     -0.45190    1.24659
  1   299     -0.42042    1.09408
  1   300     -0.39658    0.97515
  1   301     -0.38760    0.93037


Fermi level: -0.40155

No gap

Forces in eV/Ang:
  0 Au    0.00908   -0.00190   -0.02880
  1 Pd   -0.00315    0.00495   -0.00868
  2 Au    0.00659   -0.00145   -0.01986
  3 Pd    0.00118    0.00171   -0.01598
  4 Au   -0.00256    0.00526    0.01720
  5 Pd   -0.02054   -0.00060   -0.00426
  6 Au    0.00554    0.00089    0.00829
  7 Pd   -0.00135    0.00646    0.00481
  8 Pd   -0.00225    0.00543    0.01077
  9 Pd   -0.01251   -0.01532    0.02325
 10 Pd   -0.00039    0.00068   -0.00204
 11 Pd   -0.00802   -0.00587   -0.00921
 12 Au    0.00797   -0.00433   -0.01134
 13 Pd    0.01865    0.00539    0.00513
 14 Pd   -0.00207   -0.00396   -0.03462
 15 Pd   -0.01191   -0.00242   -0.00345
 16 Pd   -0.00063   -0.01162    0.02566
 17 Pd   -0.00071    0.01103    0.00780
 18 Au   -0.00211    0.00358    0.02825
 19 Pd   -0.00480    0.00360    0.02521
 20 Pd    0.00830    0.00345    0.00132
 21 Pd   -0.00200   -0.00062   -0.01894
 22 Pd   -0.00346    0.00825    0.01237
 23 Au   -0.01290    0.00325   -0.01188
 24 Pd    0.00786    0.00040   -0.04066
 25 Pd    0.01832   -0.00083   -0.00725
 26 Pd    0.00082    0.00241    0.00013
 27 Pd   -0.00014    0.00193    0.01406
 28 Pd    0.00170   -0.00570   -0.00309
 29 Pd    0.00875   -0.01221    0.02386
 30 Pd    0.00176   -0.00513    0.03030
 31 Pd    0.00138   -0.00072   -0.02004
 32 Pd   -0.00547   -0.01470    0.00330
 33 Pd   -0.01170    0.00304   -0.00594
 34 Pd    0.00179    0.00657    0.01438
 35 Pd    0.00845   -0.00102   -0.00092
 36 Au    0.00389   -0.01608   -0.01848
 37 Pd   -0.00843    0.01566    0.00309
 38 Pd    0.00568    0.01377    0.01921
 39 Pd    0.00533    0.00119    0.02173

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.074    16.074   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.658    93.658   1.3% ||
Hamiltonian:                                12.093     0.051   0.0% |
 Atomic:                                     2.060     0.942   0.0% |
  XC Correction:                             1.119     1.119   0.0% |
 Calculate atomic Hamiltonians:              6.439     6.439   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 3.492     3.492   0.0% |
LCAO initialization:                        83.669     0.465   0.0% |
 LCAO eigensolver:                           7.864     0.003   0.0% |
  Calculate projections:                     0.078     0.078   0.0% |
  DenseAtomicCorrection:                     0.071     0.071   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.477     0.477   0.0% |
  Potential matrix:                          7.165     7.165   0.1% |
  Sum over cells:                            0.059     0.059   0.0% |
 LCAO to grid:                              73.104    73.104   1.0% |
 Set positions (LCAO WFS):                   2.236     0.492   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.258     1.258   0.0% |
  ST tci:                                    0.369     0.369   0.0% |
  mktci:                                     0.113     0.113   0.0% |
PWDescriptor:                                0.602     0.602   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                6864.131   270.142   3.8% |-|
 Davidson:                                5859.119  1299.494  18.3% |------|
  Apply H:                                 451.108   441.790   6.2% |-|
   HMM T:                                    9.317     9.317   0.1% |
  Subspace diag:                           961.133     0.037   0.0% |
   calc_h_matrix:                          650.256   193.082   2.7% ||
    Apply H:                               457.174   447.419   6.3% |--|
     HMM T:                                  9.755     9.755   0.1% |
   diagonalize:                             15.078    15.078   0.2% |
   rotate_psi:                             295.762   295.762   4.2% |-|
  calc. matrices:                         2116.792  1201.031  16.9% |------|
   Apply H:                                915.762   896.610  12.6% |----|
    HMM T:                                  19.151    19.151   0.3% |
  diagonalize:                             426.848   426.848   6.0% |-|
  rotate_psi:                              603.745   603.745   8.5% |--|
 Density:                                  424.429     0.007   0.0% |
  Atomic density matrices:                   1.500     1.500   0.0% |
  Mix:                                     163.924   163.924   2.3% ||
  Multipole moments:                         0.123     0.123   0.0% |
  Pseudo density:                          258.875   258.868   3.6% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              285.994     1.206   0.0% |
  Atomic:                                   64.160    39.218   0.6% |
   XC Correction:                           24.941    24.941   0.4% |
  Calculate atomic Hamiltonians:           144.548   144.548   2.0% ||
  Communicate:                               0.065     0.065   0.0% |
  Poisson:                                   1.148     1.148   0.0% |
  XC 3D grid:                               74.867    74.867   1.1% |
 Orthonormalize:                            24.446     0.003   0.0% |
  calc_s_matrix:                             4.238     4.238   0.1% |
  inverse-cholesky:                          0.335     0.335   0.0% |
  projections:                              13.332    13.332   0.2% |
  rotate_psi_s:                              6.539     6.539   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      39.415    39.415   0.6% |
-------------------------------------------------------------------
Total:                                              7109.673 100.0%

Memory usage: 1013.29 MiB
Date: Mon Mar 27 09:54:15 2023
