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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 09:30:39 2023
Arch:   x86_64
Pid:    88342
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.35 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       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Au  |  
 |    PdPd      PdAu      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Au  |  
 |    |                   |  
 |    AuPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 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 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 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     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 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Au     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 09:32:56  -148.426636
iter:   2 09:33:38  -138.821625  -1.30  -1.21
iter:   3 09:34:25  -133.279327  -1.53  -1.27
iter:   4 09:35:07  -152.360813  -0.63  -1.32
iter:   5 09:35:52  -122.601683  -1.08  -1.38
iter:   6 09:36:35  -116.692522  -1.98  -1.80
iter:   7 09:37:19  -115.751727  -2.30  -1.85
iter:   8 09:38:04  -115.500429  -2.20  -1.94
iter:   9 09:38:47  -115.642190c -2.63  -2.09
iter:  10 09:39:31  -115.463086c -2.93  -2.14
iter:  11 09:40:14  -115.163112  -2.99  -2.19
iter:  12 09:40:59  -114.813603  -2.87  -2.26
iter:  13 09:41:44  -114.741786  -3.31  -2.49
iter:  14 09:42:25  -114.714363c -3.55  -2.60
iter:  15 09:43:11  -114.708813c -4.04  -2.74
iter:  16 09:43:53  -114.767353c -4.06  -2.80
iter:  17 09:44:39  -114.699563c -4.24  -2.63
iter:  18 09:45:21  -114.698599c -4.41  -2.93
iter:  19 09:46:06  -114.698531c -4.56  -2.99
iter:  20 09:46:50  -114.699040c -4.91  -3.17
iter:  21 09:47:34  -114.696522c -4.98  -3.29
iter:  22 09:48:20  -114.696665c -5.27  -3.61
iter:  23 09:49:02  -114.696190c -5.93  -3.60
iter:  24 09:49:49  -114.695522c -5.85  -3.69
iter:  25 09:50:33  -114.695621c -6.65  -3.98
iter:  26 09:51:18  -114.695628c -6.45  -4.03c
iter:  27 09:52:05  -114.695767c -6.75  -4.07c
iter:  28 09:52:50  -114.695781c -6.91  -4.21c
iter:  29 09:53:36  -114.696009c -6.68  -4.27c
iter:  30 09:54:18  -114.695739c -6.80  -3.92
iter:  31 09:55:06  -114.695703c -7.13  -4.46c
iter:  32 09:55:51  -114.695717c -7.73c -4.67c

Converged after 32 iterations.

Dipole moment: (-2.627373, 0.079988, 0.002591) |e|*Ang

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

Kinetic:       -180.374392
Potential:      +13.290427
External:        +0.000000
XC:             +56.413899
Entropy (-ST):   -2.157555
Local:           -2.946872
--------------------------
Free energy:   -115.774495
Extrapolated:  -114.695717

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47182    1.38942
  0   299     -0.44958    1.29124
  0   300     -0.39761    1.04006
  0   301     -0.38824    0.99324

  1   298     -0.45682    1.32402
  1   299     -0.40535    1.07862
  1   300     -0.37765    0.94033
  1   301     -0.36031    0.85461


Fermi level: -0.38960

No gap

Forces in eV/Ang:
  0 Pd   -0.00725   -0.14509    0.11106
  1 Pd    0.22229   -0.07292    0.05400
  2 Au    0.16429   -0.37379    0.02441
  3 Pd    0.01120   -0.00405   -0.06613
  4 Pd   -0.00132   -0.12731   -0.15017
  5 Pd    0.27025   -0.00231    0.00440
  6 Au   -0.00017    0.00453    0.14819
  7 Pd   -0.04151    0.11777   -0.04476
  8 Pd   -0.00025   -0.01494    0.03041
  9 Pd    0.04275    0.08905   -0.05857
 10 Au    0.17945    0.18936   -0.65013
 11 Pd   -0.05342    0.07420    0.05995
 12 Pd    0.11291    0.26305   -0.02251
 13 Pd    0.15685    0.00464    0.03579
 14 Pd    0.12617    0.13473    0.05572
 15 Pd   -0.13760   -0.00945   -0.13766
 16 Au   -0.00067   -0.00242    0.13373
 17 Pd    0.10838   -0.11855    0.08157
 18 Pd    0.00542    0.01486    0.00954
 19 Pd   -0.10025   -0.07874    0.06715
 20 Pd    0.00364    0.13784    0.11490
 21 Pd   -0.21347   -0.20485   -0.07808
 22 Pd   -0.11592   -0.11392   -0.09306
 23 Pd   -0.00236   -0.00519   -0.07306
 24 Pd    0.00036    0.27603   -0.04516
 25 Pd   -0.26208   -0.13027    0.14688
 26 Pd   -0.00101    0.13841   -0.02625
 27 Pd    0.04459    0.11689   -0.02495
 28 Au    0.00212    0.18486    0.48850
 29 Pd   -0.04374    0.08235   -0.06617
 30 Pd   -0.13024   -0.14295   -0.02881
 31 Pd    0.05703    0.20283   -0.07072
 32 Au   -0.16579    0.17344   -0.15184
 33 Au   -0.21814    0.00422    0.04623
 34 Pd   -0.12191   -0.24856    0.15087
 35 Pd    0.13105    0.12048    0.01007
 36 Au    0.00057   -0.20437   -0.02521
 37 Pd   -0.10924   -0.11837    0.10237
 38 Pd   -0.00325   -0.14000   -0.10908
 39 Pd    0.10094   -0.07206    0.06010

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987484   -0.014509   10.011106    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.015886    1.998155   10.005400    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.004638    1.968068   12.007888    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994776   -0.000405   11.998834    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988078   -0.012731   13.995877    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.020681    2.005216   14.011335    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988192    2.005900   16.031161    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.989506    0.011777   16.011867    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988184   -0.001494   18.024831    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.997931    2.014352   18.015932    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.006154    4.029830    9.934987    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.988315    6.023763   10.005995    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999500    6.042648   12.003196    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.009342    4.011358   12.009026    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.000826    4.024367   14.016467    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979897    6.015397   13.997129    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988142    6.016101   16.029716    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004494    3.999039   16.024499    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988751    4.012381   18.022743    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.983631    6.008468   18.028504    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999467    0.013784   10.011490    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.961415    1.984962    9.992192    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.987512    1.994056   11.996141    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982526   -0.000519   11.998141    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999140    0.027603   14.006379    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.956553    1.992420   14.025583    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999003    2.019288   16.013717    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.987221    0.011689   16.013847    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999316    0.018486   18.070640    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.978388    2.013683   18.015173    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.986080    3.996600    9.997119    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.988465    6.036625    9.992928    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.982525    6.033686   11.990263    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.960948    4.011316   12.010070    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.986913    3.986038   14.025982    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.995867    6.028391   14.011901    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.999161    5.995905   16.013821    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.971838    3.999058   16.026579    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998778    3.996895   18.010881    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.992856    6.009136   18.027800    ( 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 09:57:01  -116.443435  -1.77
iter:   2 09:57:43  -115.552318  -2.36  -2.11
iter:   3 09:58:28  -117.347758  -2.56  -2.26
iter:   4 09:59:06  -115.099559  -2.86  -1.99
iter:   5 09:59:49  -114.902410  -3.44  -2.42
iter:   6 10:00:35  -114.843674c -3.52  -2.71
iter:   7 10:01:19  -114.822824c -3.75  -2.82
iter:   8 10:02:04  -114.818274c -4.18  -3.01
iter:   9 10:02:51  -114.817432c -4.79  -3.15
iter:  10 10:03:33  -114.817857c -4.79  -3.19
iter:  11 10:04:18  -114.814464c -4.97  -3.20
iter:  12 10:05:01  -114.815169c -5.07  -3.40
iter:  13 10:05:47  -114.814748c -5.67  -3.48
iter:  14 10:06:31  -114.814289c -5.41  -3.61
iter:  15 10:07:16  -114.813935c -5.46  -3.78
iter:  16 10:08:00  -114.813729c -5.95  -3.86
iter:  17 10:08:44  -114.813688c -6.44  -3.89
iter:  18 10:09:28  -114.813502c -6.27  -3.93
iter:  19 10:10:13  -114.813446c -6.80  -4.11c
iter:  20 10:10:57  -114.813431c -6.67  -4.17c
iter:  21 10:11:41  -114.813455c -6.78  -4.24c
iter:  22 10:12:30  -114.813508c -7.10  -4.34c
iter:  23 10:13:15  -114.813561c -6.91  -4.40c
iter:  24 10:14:02  -114.813555c -7.26  -4.30c
iter:  25 10:14:46  -114.813548c -7.70c -4.65c

Converged after 25 iterations.

Dipole moment: (-3.679250, -2.378848, 0.002675) |e|*Ang

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

Kinetic:       -185.675627
Potential:      +17.826939
External:        +0.000000
XC:             +57.104683
Entropy (-ST):   -2.157586
Local:           -2.990749
--------------------------
Free energy:   -115.892341
Extrapolated:  -114.813548

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47326    1.37534
  0   299     -0.45580    1.29800
  0   300     -0.40094    1.03302
  0   301     -0.39262    0.99141

  1   298     -0.46377    1.33386
  1   299     -0.41022    1.07928
  1   300     -0.38090    0.93290
  1   301     -0.36994    0.87861


Fermi level: -0.39434

No gap

Forces in eV/Ang:
  0 Pd    0.00292   -0.06282   -0.03840
  1 Pd    0.06687   -0.01827   -0.01461
  2 Au   -0.04815    0.20064   -0.06421
  3 Pd    0.05758   -0.00229   -0.00074
  4 Pd    0.01522    0.00746    0.05947
  5 Pd   -0.01768   -0.01196    0.01937
  6 Au    0.01644    0.01235   -0.07383
  7 Pd    0.08248   -0.01873    0.02537
  8 Pd    0.00402   -0.00065    0.05663
  9 Pd    0.02882    0.03465    0.02172
 10 Au    0.01812   -0.00301   -0.17155
 11 Pd   -0.01944    0.04794   -0.03467
 12 Pd   -0.02452   -0.09818   -0.09031
 13 Pd   -0.07344   -0.03593   -0.04683
 14 Pd   -0.00248   -0.05756   -0.05086
 15 Pd    0.02281    0.01786    0.01828
 16 Au    0.01688   -0.00562    0.04359
 17 Pd   -0.04383   -0.01103    0.02610
 18 Pd    0.00682    0.00303    0.05198
 19 Pd    0.00278   -0.00824    0.03319
 20 Pd   -0.00365    0.06913   -0.03542
 21 Pd   -0.02977   -0.03814   -0.00166
 22 Pd   -0.00025   -0.02191   -0.03233
 23 Pd   -0.05123   -0.00047    0.00351
 24 Pd   -0.01468   -0.02810    0.03520
 25 Pd    0.03438    0.00059   -0.01804
 26 Pd   -0.01281   -0.08999    0.11377
 27 Pd   -0.08203   -0.02070    0.07770
 28 Au   -0.00354    0.02227    0.18510
 29 Pd   -0.02917    0.03091    0.01978
 30 Pd   -0.05705   -0.05595   -0.03806
 31 Pd    0.02339    0.05988   -0.01812
 32 Au    0.02933    0.01349    0.03617
 33 Au    0.12867   -0.04104   -0.07797
 34 Pd   -0.01428    0.02165   -0.03218
 35 Pd   -0.03995    0.01493   -0.01688
 36 Au   -0.01662    0.15466    0.02912
 37 Pd    0.04241   -0.01048   -0.01219
 38 Pd   -0.00657   -0.06897    0.02597
 39 Pd   -0.00141   -0.00382    0.03247

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987675   -0.022836   10.008809    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.025698    1.995304   10.004690    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.002109    1.982954   12.001793    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.000704   -0.000691   11.997834    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989585   -0.013765   13.999739    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.022689    2.003984   14.013338    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.989838    2.007202   16.025833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997194    0.011546   16.013784    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988583   -0.001769   18.030933    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.001418    2.019071   18.017290    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.010481    4.032177    9.908697    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985618    6.029606   10.003358    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998621    6.036485   11.993829    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004174    4.007821   12.004833    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002343    4.020481   14.012148    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980258    6.017055   13.997036    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.989825    6.015503   16.035955    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.001616    3.996275   16.028256    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.989510    4.012892   18.028088    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.982507    6.006540   18.032770    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999153    0.022642   10.009547    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.955445    1.978274    9.990934    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.985866    1.990267   11.991599    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.977358   -0.000638   11.997472    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.997673    0.028646   14.009276    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.956334    1.990657   14.025829    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997705    2.012203   16.024755    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.979621    0.011249   16.021287    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.998990    0.023304   18.096028    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.974851    2.017933   18.016231    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.978540    3.988992    9.992901    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.991607    6.045465    9.990122    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.983146    6.037464   11.991765    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.970796    4.007261   12.002901    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.983777    3.984732   14.024866    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.993694    6.031573   14.010350    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.997503    6.008550   16.016387    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.974561    3.996352   16.026789    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998075    3.988024   18.011958    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.994127    6.007746   18.031895    ( 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 10:15:55  -115.254065  -2.70
iter:   2 10:16:39  -116.913712  -2.55  -2.39
iter:   3 10:17:24  -115.406262  -2.79  -2.09
iter:   4 10:18:11  -114.856335  -3.60  -2.35
iter:   5 10:18:54  -114.845154  -4.22  -3.10
iter:   6 10:19:41  -114.839649c -4.61  -3.17
iter:   7 10:20:24  -114.837392c -4.96  -3.44
iter:   8 10:21:09  -114.836753c -5.32  -3.55
iter:   9 10:21:56  -114.836737c -5.83  -3.64
iter:  10 10:22:38  -114.836980c -6.00  -3.67
iter:  11 10:23:25  -114.837165c -5.73  -3.73
iter:  12 10:24:08  -114.837221c -6.30  -4.00c
iter:  13 10:25:00  -114.837162c -6.75  -4.08c
iter:  14 10:25:45  -114.836891c -6.44  -4.14c
iter:  15 10:26:29  -114.836808c -6.61  -4.28c
iter:  16 10:27:16  -114.836705c -7.05  -4.26c
iter:  17 10:27:59  -114.836661c -7.21  -4.36c
iter:  18 10:28:46  -114.836659c -7.50c -4.52c

Converged after 18 iterations.

Dipole moment: (-3.885132, -2.543551, 0.003213) |e|*Ang

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

Kinetic:       -188.358361
Potential:      +20.029619
External:        +0.000000
XC:             +57.554375
Entropy (-ST):   -2.155621
Local:           -2.984482
--------------------------
Free energy:   -115.914469
Extrapolated:  -114.836659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47398    1.36761
  0   299     -0.45832    1.29800
  0   300     -0.40347    1.03306
  0   301     -0.39299    0.98071

  1   298     -0.46569    1.33122
  1   299     -0.41384    1.08472
  1   300     -0.38401    0.93589
  1   301     -0.37405    0.88649


Fermi level: -0.39685

No gap

Forces in eV/Ang:
  0 Pd    0.01131    0.00950   -0.00085
  1 Pd   -0.00269   -0.02325   -0.02551
  2 Au   -0.00710    0.02408   -0.07525
  3 Pd   -0.04012    0.02535    0.00954
  4 Pd    0.00404    0.01503   -0.01077
  5 Pd   -0.01793   -0.01334   -0.00875
  6 Au    0.00122   -0.03259    0.00095
  7 Pd    0.01657   -0.00766    0.06195
  8 Pd    0.00809    0.02482    0.01385
  9 Pd   -0.01484    0.00870    0.02379
 10 Au    0.00659   -0.01619   -0.12968
 11 Pd    0.02007    0.02972   -0.02389
 12 Pd   -0.01051   -0.05038   -0.02803
 13 Pd   -0.02211    0.00930   -0.04930
 14 Pd   -0.00596    0.00846   -0.00276
 15 Pd   -0.00129   -0.00899    0.01213
 16 Au   -0.00180    0.00336   -0.00449
 17 Pd    0.00524    0.02988   -0.00064
 18 Pd   -0.00019   -0.01556    0.03230
 19 Pd    0.02285   -0.00356    0.02263
 20 Pd   -0.00501    0.00603   -0.04740
 21 Pd    0.00387   -0.01490   -0.01483
 22 Pd    0.02454    0.02931    0.02970
 23 Pd    0.02385    0.02281    0.01831
 24 Pd   -0.00054   -0.00555    0.00751
 25 Pd    0.00648    0.00064   -0.02053
 26 Pd    0.00124   -0.03820    0.03563
 27 Pd   -0.01509   -0.00801    0.06834
 28 Au   -0.00790   -0.00826    0.14213
 29 Pd    0.01598    0.01666    0.01592
 30 Pd   -0.01449   -0.00206    0.00100
 31 Pd   -0.01591    0.01510   -0.00888
 32 Au    0.03483   -0.06828   -0.01953
 33 Au    0.01343    0.01302   -0.08419
 34 Pd    0.01671    0.02207   -0.01248
 35 Pd   -0.00702   -0.02108   -0.00171
 36 Au   -0.00256    0.02608    0.06249
 37 Pd   -0.00748    0.03161   -0.02121
 38 Pd    0.00043   -0.00025   -0.00179
 39 Pd   -0.02130   -0.01020    0.01445

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989427   -0.026681   10.008253    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.031858    1.989841   10.000852    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.000853    1.991710   11.987493    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997796    0.002949   11.998307    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990961   -0.012900   13.999088    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.022858    2.001326   14.013083    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.990868    2.002998   16.024236    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003367    0.011074   16.023791    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990005    0.001724   18.036367    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.001272    2.023416   18.021173    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.014920    4.032234    9.871224    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.986888    6.037593    9.998812    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.997353    6.027514   11.984632    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.999249    4.007431   11.995496    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003083    4.020667   14.009885    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979316    6.016493   13.997879    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.990417    6.015685   16.039402    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.001657    3.998544   16.030649    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.989910    4.010915   18.035766    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984687    6.004476   18.038829    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.998262    0.029048   10.002192    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.951504    1.971196    9.987523    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.987923    1.991953   11.993096    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.978268    0.002698   11.999386    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.996839    0.030222   14.011592    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.955418    1.988960   14.023863    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997216    2.003743   16.035626    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.973738    0.010611   16.035236    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.997648    0.025798   18.133813    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.975138    2.023189   18.018723    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.971590    3.983792    9.990683    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.991218    6.053668    9.986860    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.987584    6.030311   11.988568    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.976410    4.007159   11.986851    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.983848    3.985693   14.023436    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.992408    6.030858   14.009362    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.996268    6.017602   16.026943    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.974097    3.998911   16.024400    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.997754    3.982465   18.011503    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.992260    6.005006   18.036587    ( 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 10:29:54  -115.472526  -2.58
iter:   2 10:30:41  -115.380010  -2.47  -2.26
iter:   3 10:31:25  -114.918312  -3.35  -2.40
iter:   4 10:32:11  -114.879600  -4.12  -2.76
iter:   5 10:32:58  -114.859116c -4.73  -2.92
iter:   6 10:33:41  -114.853248c -4.41  -3.21
iter:   7 10:34:28  -114.852545c -5.13  -3.47
iter:   8 10:35:12  -114.852464c -5.73  -3.58
iter:   9 10:35:54  -114.852808c -5.45  -3.64
iter:  10 10:36:37  -114.852826c -5.81  -3.79
iter:  11 10:37:19  -114.852826c -6.34  -4.03c
iter:  12 10:38:02  -114.852936c -6.60  -4.05c
iter:  13 10:38:43  -114.852633c -6.30  -3.97
iter:  14 10:39:25  -114.852531c -6.66  -4.27c
iter:  15 10:40:07  -114.852455c -6.96  -4.42c
iter:  16 10:40:48  -114.852452c -7.30  -4.50c
iter:  17 10:41:31  -114.852436c -7.66c -4.65c

Converged after 17 iterations.

Dipole moment: (-3.996926, -3.312837, 0.002770) |e|*Ang

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

Kinetic:       -191.887376
Potential:      +22.945936
External:        +0.000000
XC:             +58.155646
Entropy (-ST):   -2.154514
Local:           -2.989385
--------------------------
Free energy:   -115.929693
Extrapolated:  -114.852436

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47624    1.36199
  0   299     -0.46223    1.29961
  0   300     -0.40714    1.03364
  0   301     -0.39362    0.96607

  1   298     -0.46819    1.32649
  1   299     -0.41959    1.09564
  1   300     -0.38910    0.94351
  1   301     -0.37914    0.89408


Fermi level: -0.40041

No gap

Forces in eV/Ang:
  0 Pd    0.00524    0.02675   -0.00347
  1 Pd   -0.02865   -0.01132   -0.03333
  2 Au    0.00510   -0.01204   -0.02852
  3 Pd   -0.00880   -0.01942    0.00967
  4 Pd   -0.01177    0.00018   -0.01703
  5 Pd   -0.02032    0.01538   -0.00659
  6 Au   -0.01120   -0.00238    0.01661
  7 Pd   -0.01254   -0.00816    0.05345
  8 Pd    0.00583    0.01080    0.00854
  9 Pd   -0.02726   -0.00333    0.02875
 10 Au   -0.00094   -0.01144   -0.06073
 11 Pd    0.02827    0.01154   -0.01263
 12 Pd    0.00149   -0.01213   -0.00297
 13 Pd   -0.00952    0.01325   -0.03168
 14 Pd   -0.01448   -0.00328    0.00309
 15 Pd    0.01236   -0.00081   -0.00534
 16 Au   -0.01106    0.02074   -0.00388
 17 Pd    0.01120    0.00868   -0.01640
 18 Pd   -0.00565   -0.01242   -0.00262
 19 Pd    0.01020    0.00143    0.02869
 20 Pd   -0.00396   -0.03795   -0.00389
 21 Pd    0.01797    0.00547   -0.03717
 22 Pd    0.00731    0.02773    0.02611
 23 Pd    0.02175   -0.01001    0.00958
 24 Pd    0.00346   -0.03394   -0.00884
 25 Pd    0.01787    0.02045   -0.00062
 26 Pd    0.00562   -0.00003   -0.00670
 27 Pd    0.01155   -0.00721    0.03160
 28 Au   -0.00276   -0.01519    0.07580
 29 Pd    0.02757    0.00636    0.01890
 30 Pd    0.00503    0.01285   -0.01372
 31 Pd   -0.01701   -0.00259   -0.02175
 32 Au   -0.01286    0.00292   -0.01899
 33 Au    0.00075    0.00880   -0.04144
 34 Pd    0.01455    0.01191    0.01040
 35 Pd    0.00296   -0.00966    0.00819
 36 Au    0.00767   -0.01973    0.02991
 37 Pd   -0.00919    0.00990   -0.01294
 38 Pd    0.00588    0.02703    0.00367
 39 Pd   -0.01132   -0.00772    0.01878

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990834   -0.026339   10.006980    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.032459    1.985477    9.994358    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.000659    1.996602   11.976838    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997257    0.001027   11.999591    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990022   -0.013018   13.997245    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.020625    2.002491   14.012575    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.989950    2.001686   16.024876    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005585    0.009713   16.035690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991466    0.004395   18.041199    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998088    2.025731   18.027162    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.017603    4.031352    9.841791    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.990802    6.043660    9.994723    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.997031    6.021268   11.978524    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994874    4.008322   11.986488    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001649    4.019218   14.008442    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980896    6.016664   13.997168    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.989391    6.018755   16.041834    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.002658    3.999681   16.030051    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.989393    4.008543   18.039352    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986523    6.003409   18.046459    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.997283    0.027941    9.998813    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.951088    1.967663    9.980291    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.989111    1.995542   11.996177    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.980397    0.002174   12.001201    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.996681    0.026064   14.011764    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.957568    1.990934   14.023356    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997548    1.999136   16.041215    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.971488    0.009282   16.046643    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.996707    0.025823   18.165249    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.978400    2.027140   18.022662    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.967854    3.981780    9.986620    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.989447    6.058622    9.981602    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.987034    6.029760   11.984931    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.980957    4.007306   11.973364    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.985082    3.987216   14.024402    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.991949    6.030185   14.009868    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.996575    6.020913   16.035602    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.973226    4.000345   16.021813    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998349    3.982155   18.012136    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.990394    6.002480   18.042205    ( 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 10:42:33  -115.276387  -2.76
iter:   2 10:43:16  -115.484123  -2.61  -2.34
iter:   3 10:43:58  -115.460405c -3.06  -2.39
iter:   4 10:44:41  -114.869994  -3.69  -2.32
iter:   5 10:45:22  -114.863023  -4.72  -3.14
iter:   6 10:46:04  -114.858908c -4.67  -3.28
iter:   7 10:46:46  -114.857758c -5.10  -3.44
iter:   8 10:47:28  -114.857574c -5.72  -3.66
iter:   9 10:48:10  -114.857931c -5.79  -3.71
iter:  10 10:48:51  -114.858613c -5.78  -3.87
iter:  11 10:49:33  -114.858145c -6.10  -3.69
iter:  12 10:50:15  -114.858011c -6.72  -4.07c
iter:  13 10:50:56  -114.857774c -6.39  -4.18c
iter:  14 10:51:39  -114.857735c -7.00  -4.34c
iter:  15 10:52:21  -114.857598c -6.81  -4.43c
iter:  16 10:53:03  -114.857587c -7.31  -4.48c
iter:  17 10:53:46  -114.857587c -7.59c -4.57c

Converged after 17 iterations.

Dipole moment: (-3.967085, -2.962743, 0.001151) |e|*Ang

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

Kinetic:       -195.108923
Potential:      +25.605568
External:        +0.000000
XC:             +58.720040
Entropy (-ST):   -2.154983
Local:           -2.996781
--------------------------
Free energy:   -115.935079
Extrapolated:  -114.857587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47992    1.36174
  0   299     -0.46665    1.30276
  0   300     -0.41120    1.03528
  0   301     -0.39505    0.95457

  1   298     -0.46958    1.31600
  1   299     -0.42484    1.10313
  1   300     -0.39433    0.95098
  1   301     -0.38426    0.90091


Fermi level: -0.40414

No gap

Forces in eV/Ang:
  0 Pd    0.00146    0.01793   -0.00187
  1 Pd   -0.01979   -0.00796   -0.01400
  2 Au    0.01213   -0.03183    0.00785
  3 Pd   -0.01262    0.00933    0.00684
  4 Pd   -0.00118    0.00481   -0.00353
  5 Pd   -0.00737   -0.00180    0.00122
  6 Au   -0.00029   -0.00084    0.01477
  7 Pd   -0.01021    0.00610    0.01314
  8 Pd   -0.00178   -0.00192    0.01568
  9 Pd   -0.01181   -0.00269    0.01740
 10 Au   -0.00149    0.00500   -0.00242
 11 Pd    0.00454   -0.00906   -0.01443
 12 Pd    0.00581    0.00635    0.00325
 13 Pd    0.00500    0.01020   -0.00661
 14 Pd   -0.00535    0.01353    0.00698
 15 Pd   -0.00465   -0.00873    0.01078
 16 Au    0.00349   -0.00081    0.00219
 17 Pd   -0.00083    0.00488   -0.00264
 18 Pd   -0.00226    0.00787   -0.01871
 19 Pd   -0.00825   -0.00644    0.01932
 20 Pd    0.00368   -0.01927    0.01790
 21 Pd    0.00789    0.00562   -0.02274
 22 Pd   -0.00082    0.00227    0.00131
 23 Pd    0.00897   -0.00049   -0.00487
 24 Pd    0.00632    0.00109    0.01014
 25 Pd    0.00232    0.00150    0.00244
 26 Pd    0.00149   -0.00058   -0.01064
 27 Pd    0.00429    0.00810    0.00120
 28 Au    0.00500   -0.00062    0.00613
 29 Pd    0.00955   -0.00458    0.01725
 30 Pd    0.01455    0.01385   -0.00978
 31 Pd   -0.00645   -0.01428   -0.01701
 32 Au    0.00634   -0.01483    0.00019
 33 Au   -0.02146    0.01780   -0.00343
 34 Pd    0.01051    0.01020   -0.00370
 35 Pd    0.00208   -0.01444    0.00161
 36 Au    0.00259   -0.01687    0.00822
 37 Pd   -0.00243    0.00307    0.01024
 38 Pd    0.00295    0.01862    0.00954
 39 Pd    0.00521   -0.00594    0.02028

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    13.689    13.689   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     73.496    73.496   1.5% ||
Hamiltonian:                                10.708     0.054   0.0% |
 Atomic:                                     1.608     0.857   0.0% |
  XC Correction:                             0.751     0.751   0.0% |
 Calculate atomic Hamiltonians:              6.104     6.104   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.041     0.041   0.0% |
 XC 3D grid:                                 2.899     2.899   0.1% |
LCAO initialization:                        74.531     0.392   0.0% |
 LCAO eigensolver:                           6.882     0.003   0.0% |
  Calculate projections:                     0.052     0.052   0.0% |
  DenseAtomicCorrection:                     0.042     0.042   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.434     0.434   0.0% |
  Potential matrix:                          6.281     6.281   0.1% |
  Sum over cells:                            0.057     0.057   0.0% |
 LCAO to grid:                              65.778    65.778   1.3% ||
 Set positions (LCAO WFS):                   1.479     0.336   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.821     0.821   0.0% |
  ST tci:                                    0.248     0.248   0.0% |
  mktci:                                     0.073     0.073   0.0% |
PWDescriptor:                                0.514     0.514   0.0% |
Redistribute:                                0.023     0.023   0.0% |
SCF-cycle:                                4799.782   262.894   5.3% |-|
 Davidson:                                3932.110   777.902  15.6% |-----|
  Apply H:                                 401.484   391.934   7.8% |--|
   HMM T:                                    9.550     9.550   0.2% |
  Subspace diag:                           682.010     0.030   0.0% |
   calc_h_matrix:                          501.490   104.571   2.1% ||
    Apply H:                               396.918   387.013   7.7% |--|
     HMM T:                                  9.906     9.906   0.2% |
   diagonalize:                             14.206    14.206   0.3% |
   rotate_psi:                             166.284   166.284   3.3% ||
  calc. matrices:                         1441.439   649.872  13.0% |----|
   Apply H:                                791.567   772.373  15.4% |-----|
    HMM T:                                  19.194    19.194   0.4% |
  diagonalize:                             338.067   338.067   6.8% |--|
  rotate_psi:                              291.207   291.207   5.8% |-|
 Density:                                  369.867     0.006   0.0% |
  Atomic density matrices:                   1.252     1.252   0.0% |
  Mix:                                     151.570   151.570   3.0% ||
  Multipole moments:                         0.083     0.083   0.0% |
  Pseudo density:                          216.956   216.951   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              220.121     1.266   0.0% |
  Atomic:                                   32.764    17.688   0.4% |
   XC Correction:                           15.075    15.075   0.3% |
  Calculate atomic Hamiltonians:           124.153   124.153   2.5% ||
  Communicate:                               0.065     0.065   0.0% |
  Poisson:                                   0.848     0.848   0.0% |
  XC 3D grid:                               61.027    61.027   1.2% |
 Orthonormalize:                            14.790     0.002   0.0% |
  calc_s_matrix:                             2.338     2.338   0.0% |
  inverse-cholesky:                          0.273     0.273   0.0% |
  projections:                               8.198     8.198   0.2% |
  rotate_psi_s:                              3.978     3.978   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      27.324    27.324   0.5% |
-------------------------------------------------------------------
Total:                                              5000.069 100.0%

Memory usage: 996.83 MiB
Date: Mon Mar 27 10:53:59 2023
