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

User:   lacmarco@node249.cluster
Date:   Mon Mar 27 08:56:52 2023
Arch:   x86_64
Pid:    70056
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.61 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     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdPd      Au   |  
 |   Au     Au Au     Au  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    PdPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 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 Au     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 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 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:59:02  -147.077426
iter:   2 08:59:45  -144.933142  -1.32  -1.21
iter:   3 09:00:28  -149.694280  -1.51  -1.24
iter:   4 09:01:10  -132.207428  -1.35  -1.22
iter:   5 09:01:52  -124.639596  -0.65  -1.34
iter:   6 09:02:35  -120.116473  -1.64  -1.68
iter:   7 09:03:17  -116.903502  -2.24  -1.78
iter:   8 09:03:59  -114.942343  -1.87  -1.84
iter:   9 09:04:42  -116.690739  -1.96  -1.98
iter:  10 09:05:26  -114.960177  -2.68  -1.96
iter:  11 09:06:08  -114.896783  -3.12  -2.08
iter:  12 09:06:51  -114.573045  -2.98  -2.13
iter:  13 09:07:34  -114.497674  -3.36  -2.28
iter:  14 09:08:16  -114.286766c -3.41  -2.35
iter:  15 09:08:59  -114.168691  -2.93  -2.48
iter:  16 09:09:42  -114.160718c -3.83  -2.93
iter:  17 09:10:25  -114.160093c -4.43  -3.04
iter:  18 09:11:07  -114.163247c -4.57  -3.08
iter:  19 09:11:50  -114.157239c -4.59  -2.97
iter:  20 09:12:33  -114.153363c -4.95  -3.27
iter:  21 09:13:15  -114.153077c -5.50  -3.43
iter:  22 09:13:58  -114.152576c -5.35  -3.51
iter:  23 09:14:41  -114.152436c -5.77  -3.58
iter:  24 09:15:24  -114.153534c -5.94  -3.60
iter:  25 09:16:06  -114.152181c -6.15  -3.61
iter:  26 09:16:49  -114.152748c -6.16  -3.67
iter:  27 09:17:32  -114.152233c -6.29  -3.86
iter:  28 09:18:14  -114.151994c -6.12  -3.95
iter:  29 09:18:57  -114.151980c -6.73  -3.97
iter:  30 09:19:40  -114.151900c -6.76  -4.05c
iter:  31 09:20:23  -114.152595c -6.39  -4.10c
iter:  32 09:21:06  -114.152199c -7.37  -4.06c
iter:  33 09:21:48  -114.152362c -7.24  -4.32c
iter:  34 09:22:30  -114.152305c -7.16  -4.26c
iter:  35 09:23:08  -114.152163c -7.31  -4.39c
iter:  36 09:23:46  -114.152126c -7.89c -4.73c

Converged after 36 iterations.

Dipole moment: (-3.205429, 0.017506, 0.022796) |e|*Ang

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

Kinetic:       -172.880166
Potential:       +7.418322
External:        +0.000000
XC:             +55.350735
Entropy (-ST):   -2.142637
Local:           -2.969698
--------------------------
Free energy:   -115.223445
Extrapolated:  -114.152126

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45861    1.37838
  0   299     -0.44016    1.29670
  0   300     -0.40908    1.14935
  0   301     -0.34425    0.82805

  1   298     -0.46335    1.39846
  1   299     -0.44340    1.31141
  1   300     -0.37889    0.99953
  1   301     -0.32693    0.74546


Fermi level: -0.37898

No gap

Forces in eV/Ang:
  0 Pd    0.08051    0.03734    0.06632
  1 Pd   -0.12715    0.00211    0.04965
  2 Pd    0.15317    0.00294   -0.21283
  3 Pd   -0.11817    0.10943   -0.32972
  4 Pd   -0.13810    0.00550    0.15394
  5 Au   -0.36346   -0.18143    0.17269
  6 Pd    0.01236    0.00159    0.34960
  7 Pd    0.00556   -0.00023    0.36041
  8 Pd   -0.00673    0.01110   -0.25776
  9 Pd   -0.00396    0.00028   -0.17291
 10 Pd    0.07740   -0.03982    0.04636
 11 Pd    0.00910   -0.00205   -0.05755
 12 Au   -0.14609   -0.00541   -0.29854
 13 Pd   -0.24245   -0.10709   -0.46388
 14 Pd   -0.15202    0.00454    0.14789
 15 Au   -0.18530    0.18213    0.33644
 16 Pd   -0.09844   -0.00482    0.25627
 17 Pd   -0.10789    0.00341    0.50443
 18 Pd   -0.00520   -0.01126   -0.23630
 19 Pd    0.00141   -0.00021   -0.20483
 20 Pd   -0.06737   -0.09169   -0.06930
 21 Au    0.17913    0.00573   -0.50789
 22 Au   -0.21086   -0.16537   -0.48062
 23 Pd    0.11811   -0.16501   -0.09940
 24 Pd    0.14334   -0.14619    0.28922
 25 Au    0.36044   -0.17992    0.19629
 26 Pd   -0.00839   -0.10448    0.52327
 27 Pd   -0.00888   -0.12087    0.22105
 28 Pd    0.00765   -0.00110   -0.23781
 29 Pd    0.00380    0.00031   -0.19502
 30 Pd   -0.07238    0.09141   -0.11343
 31 Pd   -0.00811   -0.00095   -0.02539
 32 Au    0.15141    0.16404   -0.49922
 33 Pd    0.24859    0.16951   -0.23146
 34 Au    0.18731    0.18673    0.36748
 35 Pd    0.12906    0.12993    0.29519
 36 Pd    0.08999    0.10542    0.40324
 37 Pd    0.11639    0.11493    0.37008
 38 Pd    0.00592   -0.00242   -0.21597
 39 Pd    0.00130    0.00176   -0.23111

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996260    0.003734   10.006632    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.980941    2.005658   10.004965    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.003526    2.005741   11.984164    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981840    0.010943   11.972476    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974399    0.000550   14.026289    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.957310    1.987305   14.028164    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989445    2.005607   16.051302    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994213   -0.000023   16.052383    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987536    0.001110   17.996014    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993260    2.005475   18.004499    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.995949    4.006912   10.004636    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994566    6.016137    9.994245    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.973600    6.015801   11.975593    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.969412    4.000185   11.959060    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973007    4.011349   14.025683    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.975127    6.034555   14.044539    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.978366    6.015860   16.041969    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982867    4.011236   16.066785    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.987689    4.009769   17.998159    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993797    6.016321   18.001306    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.992366   -0.009169    9.993070    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.000674    2.006020    9.949211    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.978018    1.988910   11.957385    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.994572   -0.016501   11.995507    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.013438   -0.014619   14.039817    ( 0.0000,  0.0000,  0.0000)
  25 Au     1.018805    1.987456   14.030524    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.998264    1.995000   16.068669    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.981874   -0.012087   16.038447    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999869   -0.000110   17.998009    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983142    2.005479   18.002287    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.991866    4.020036    9.988657    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.981951    6.016248    9.997461    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.014245    6.032746   11.955526    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.007621    4.027845   11.982302    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.017834    4.029568   14.047643    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.995668    6.029335   14.040414    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.008103    6.026884   16.056666    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.994400    4.022388   16.053350    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999696    4.010653   18.000192    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982892    6.016519   17.998679    ( 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 09:24:46  -137.391186  -1.14
iter:   2 09:25:26  -242.905925  -0.50  -1.53
iter:   3 09:26:05  -124.498478  -1.30  -1.14
iter:   4 09:26:46  -115.884941  -1.83  -1.87
iter:   5 09:27:26  -115.054127  -2.64  -2.13
iter:   6 09:28:07  -115.185348  -2.57  -2.25
iter:   7 09:28:47  -114.539659  -3.16  -2.19
iter:   8 09:29:27  -114.440838  -3.24  -2.50
iter:   9 09:30:08  -114.373269c -3.62  -2.63
iter:  10 09:31:01  -114.374426c -4.05  -2.91
iter:  11 09:31:58  -114.366011c -4.69  -2.98
iter:  12 09:32:53  -114.366081c -4.47  -3.08
iter:  13 09:33:50  -114.363235c -4.59  -3.18
iter:  14 09:34:46  -114.363943c -5.18  -3.28
iter:  15 09:35:41  -114.362746c -5.33  -3.48
iter:  16 09:36:26  -114.362289c -5.01  -3.34
iter:  17 09:37:11  -114.362780c -5.33  -3.71
iter:  18 09:37:57  -114.362224c -5.96  -3.77
iter:  19 09:38:42  -114.362667c -6.14  -3.89
iter:  20 09:39:28  -114.361758c -6.03  -3.88
iter:  21 09:40:13  -114.362220c -6.77  -4.19c
iter:  22 09:40:59  -114.361779c -6.59  -4.12c
iter:  23 09:41:45  -114.361800c -6.87  -4.29c
iter:  24 09:42:30  -114.361949c -7.04  -4.45c
iter:  25 09:43:16  -114.361861c -7.10  -4.59c
iter:  26 09:44:01  -114.361945c -7.46c -4.66c

Converged after 26 iterations.

Dipole moment: (-1.796267, 1.692302, 0.027512) |e|*Ang

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

Kinetic:       -175.182695
Potential:       +9.298551
External:        +0.000000
XC:             +55.565970
Entropy (-ST):   -2.166726
Local:           -2.960409
--------------------------
Free energy:   -115.445308
Extrapolated:  -114.361945

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.44798    1.33056
  0   299     -0.42491    1.22421
  0   300     -0.41094    1.15694
  0   301     -0.34905    0.84992

  1   298     -0.45583    1.36504
  1   299     -0.43628    1.27750
  1   300     -0.37890    0.99805
  1   301     -0.33711    0.79217


Fermi level: -0.37929

No gap

Forces in eV/Ang:
  0 Pd    0.02110    0.02208   -0.10023
  1 Pd   -0.10937   -0.01000   -0.19995
  2 Pd   -0.08119   -0.01219   -0.06078
  3 Pd   -0.04560   -0.09473    0.02136
  4 Pd   -0.01845   -0.09731    0.07078
  5 Au    0.11535    0.05754    0.07698
  6 Pd   -0.00500   -0.00721    0.15842
  7 Pd   -0.01280    0.01298    0.11630
  8 Pd   -0.02125   -0.00285   -0.02875
  9 Pd   -0.02409   -0.01667    0.06790
 10 Pd    0.01793   -0.02380   -0.16766
 11 Pd   -0.02907    0.00871   -0.13925
 12 Au    0.10822    0.02681    0.06630
 13 Pd    0.06079    0.07177    0.09584
 14 Pd   -0.00127    0.07003    0.07263
 15 Au    0.01247   -0.02786   -0.05355
 16 Pd   -0.00758    0.01150    0.10112
 17 Pd    0.00439   -0.01189    0.04480
 18 Pd   -0.01948    0.00157    0.03672
 19 Pd   -0.01947    0.01703    0.00862
 20 Pd    0.00574   -0.00813   -0.23193
 21 Au    0.05765   -0.00569   -0.28197
 22 Au    0.13800    0.07984    0.13932
 23 Pd    0.01308    0.12102   -0.03989
 24 Pd    0.01676    0.02829    0.04584
 25 Au   -0.12772    0.03865   -0.04414
 26 Pd    0.00411    0.01438    0.00232
 27 Pd    0.01619    0.00137    0.10831
 28 Pd    0.02118   -0.01362    0.03522
 29 Pd    0.02473   -0.01670    0.00106
 30 Pd    0.00229    0.01036   -0.13702
 31 Pd    0.03846    0.00834   -0.23575
 32 Au   -0.11275   -0.07078    0.15577
 33 Pd   -0.07679   -0.13346    0.00016
 34 Au   -0.03006   -0.07776   -0.03937
 35 Pd    0.02817    0.01787    0.08454
 36 Pd   -0.01859    0.00725    0.12372
 37 Pd    0.02179   -0.02481    0.09258
 38 Pd    0.02050    0.01065   -0.00255
 39 Pd    0.02084    0.01778    0.04347

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.999543    0.006469    9.997744    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.968259    2.004704    9.985999    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997814    2.004583   11.974989    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.975577    0.003242   11.969649    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.970515   -0.008959   14.035568    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.963243    1.990263   14.038335    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989137    2.004920   16.072147    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993034    0.001252   16.069238    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985341    0.000995   17.989324    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990827    2.003836   18.008604    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.998875    4.003971    9.988804    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991836    6.016965    9.979658    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.982081    6.018363   11.977662    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.971777    4.005658   11.961568    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.970608    4.018319   14.035055    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.973584    6.034534   14.044294    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976146    6.016922   16.055771    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981686    4.010115   16.078747    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.985691    4.009756   17.998244    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991899    6.017997   17.999092    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.991925   -0.011342    9.969173    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.009037    2.005545    9.913820    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.988466    1.994306   11.963928    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.997629   -0.007040   11.990088    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.017234   -0.014017   14.048661    ( 0.0000,  0.0000,  0.0000)
  25 Au     1.011608    1.988574   14.029110    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.998544    1.994854   16.076725    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.983337   -0.013759   16.052429    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.002071   -0.001469   17.997923    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.985636    2.003837   17.999474    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.991009    4.022425    9.973455    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.985620    6.017055    9.973844    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.005396    6.028223   11.963412    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.003771    4.017226   11.978854    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.017673    4.024697   14.049259    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.000375    6.033040   14.053163    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.007617    6.029176   16.074893    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.998289    4.021661   16.068012    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.001806    4.011666   17.996710    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.984965    6.018298   17.999506    ( 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 09:45:10  -121.846047  -2.00
iter:   2 09:45:56  -174.988901  -1.09  -1.79
iter:   3 09:46:41  -119.427819  -1.75  -1.35
iter:   4 09:47:26  -114.678824  -2.20  -1.98
iter:   5 09:48:12  -114.514414  -3.20  -2.52
iter:   6 09:48:57  -114.540273c -3.50  -2.67
iter:   7 09:49:43  -114.428601c -3.88  -2.58
iter:   8 09:50:29  -114.430330c -3.93  -2.93
iter:   9 09:51:15  -114.409948c -4.31  -2.90
iter:  10 09:52:02  -114.405456c -4.70  -3.16
iter:  11 09:52:47  -114.401513c -5.16  -3.31
iter:  12 09:53:33  -114.405116c -5.43  -3.55
iter:  13 09:54:19  -114.400846c -5.29  -3.43
iter:  14 09:55:08  -114.400347c -5.84  -3.76
iter:  15 09:55:55  -114.399562c -5.96  -3.89
iter:  16 09:56:41  -114.399906c -6.30  -3.81
iter:  17 09:57:26  -114.399861c -6.36  -4.08c
iter:  18 09:58:11  -114.399883c -6.52  -4.24c
iter:  19 09:58:57  -114.400308c -6.82  -4.29c
iter:  20 09:59:42  -114.400213c -7.20  -4.47c
iter:  21 10:00:28  -114.400277c -7.43c -4.61c

Converged after 21 iterations.

Dipole moment: (-1.545517, 2.089394, 0.028953) |e|*Ang

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

Kinetic:       -179.460090
Potential:      +12.839605
External:        +0.000000
XC:             +56.295825
Entropy (-ST):   -2.169174
Local:           -2.991030
--------------------------
Free energy:   -115.484864
Extrapolated:  -114.400277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45053    1.33097
  0   299     -0.42499    1.21290
  0   300     -0.41083    1.14442
  0   301     -0.35066    0.84583

  1   298     -0.45033    1.33008
  1   299     -0.43868    1.27723
  1   300     -0.38340    1.00826
  1   301     -0.34273    0.80735


Fermi level: -0.38175

No gap

Forces in eV/Ang:
  0 Pd    0.00406   -0.01744   -0.08572
  1 Pd   -0.00376   -0.00291   -0.06174
  2 Pd   -0.01096    0.01328    0.01285
  3 Pd    0.04852    0.04568    0.01226
  4 Pd    0.01014    0.03323    0.06386
  5 Au   -0.00745   -0.00371    0.01235
  6 Pd   -0.01174   -0.00284   -0.03147
  7 Pd   -0.00084    0.00057   -0.00795
  8 Pd   -0.01628   -0.01413    0.07086
  9 Pd    0.00352   -0.00447    0.10771
 10 Pd    0.01155    0.02350   -0.08231
 11 Pd   -0.01088   -0.00131   -0.09903
 12 Au   -0.05662   -0.03763   -0.02822
 13 Pd    0.02490   -0.02638    0.02808
 14 Pd   -0.00325   -0.01121    0.04606
 15 Au    0.05028   -0.01740    0.06478
 16 Pd    0.03762   -0.00576    0.02835
 17 Pd    0.01775    0.00979   -0.02396
 18 Pd   -0.00408    0.01465    0.10151
 19 Pd   -0.02281    0.00357    0.06847
 20 Pd    0.00436    0.01350   -0.07082
 21 Au   -0.01451   -0.00395   -0.18229
 22 Au   -0.00284   -0.02055   -0.07666
 23 Pd   -0.03271    0.00949   -0.08302
 24 Pd   -0.01522   -0.00331    0.02785
 25 Au    0.01211    0.01619    0.05397
 26 Pd    0.01030    0.01735   -0.01941
 27 Pd   -0.00210    0.04261    0.01649
 28 Pd    0.01757    0.00863    0.09154
 29 Pd   -0.00419   -0.01496    0.06560
 30 Pd    0.00056   -0.01014   -0.06498
 31 Pd    0.01911    0.00310   -0.06037
 32 Au    0.03871    0.00903    0.01548
 33 Pd   -0.01191   -0.00442   -0.05756
 34 Au   -0.00805    0.01982    0.04772
 35 Pd   -0.03364   -0.02420    0.01327
 36 Pd   -0.03088   -0.03174   -0.02237
 37 Pd   -0.02350   -0.02979   -0.01326
 38 Pd    0.01198   -0.00373    0.04872
 39 Pd    0.01697    0.00853    0.10788

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.001595    0.005541    9.984017    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.962394    2.003981    9.971177    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.994739    2.005757   11.972245    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.978640    0.006146   11.968943    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.969767   -0.008627   14.047513    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.963467    1.990374   14.044411    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987625    2.004308   16.077661    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992486    0.001822   16.076086    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982470   -0.000736   17.994483    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990287    2.002648   18.022781    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001689    4.005548    9.972696    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.989467    6.017124    9.961656    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.978029    6.014764   11.974048    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.974942    4.004239   11.964444    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.968766    4.019708   14.044845    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.978496    6.033006   14.053209    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.979535    6.016621   16.065501    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983029    4.010879   16.082195    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.984391    4.011499   18.009874    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.988376    6.019090   18.005893    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.992060   -0.010853    9.950912    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.011147    2.004896    9.875998    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.991531    1.993375   11.955565    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.995232   -0.002708   11.977506    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.017344   -0.014667   14.056491    ( 0.0000,  0.0000,  0.0000)
  25 Au     1.011446    1.990393   14.035784    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999881    1.996567   16.079255    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.983627   -0.009620   16.060668    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.005104   -0.000955   18.008265    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.986119    2.001369   18.005723    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.990500    4.022430    9.959180    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.989367    6.017748    9.957114    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.007138    6.028087   11.966751    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.001627    4.013071   11.969716    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.017247    4.025816   14.056928    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.998550    6.031975   14.060770    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.003958    6.026555   16.080665    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.997337    4.018123   16.073382    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.004116    4.011602   18.000568    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.987854    6.020044   18.012222    ( 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 10:01:38  -117.333042  -2.25
iter:   2 10:02:25  -144.697225  -1.49  -1.99
iter:   3 10:03:12  -116.676500  -2.10  -1.51
iter:   4 10:04:00  -114.509081  -2.55  -2.12
iter:   5 10:04:47  -114.464082  -3.59  -2.70
iter:   6 10:05:35  -114.468759c -3.74  -2.81
iter:   7 10:06:22  -114.431776c -4.30  -2.80
iter:   8 10:07:10  -114.429344c -4.45  -3.07
iter:   9 10:07:56  -114.423720c -4.77  -3.17
iter:  10 10:08:44  -114.421341c -5.35  -3.36
iter:  11 10:09:30  -114.421307c -5.57  -3.49
iter:  12 10:10:18  -114.419269c -5.44  -3.59
iter:  13 10:11:05  -114.419509c -6.03  -3.79
iter:  14 10:11:52  -114.418617c -6.18  -4.04c
iter:  15 10:12:39  -114.418896c -6.32  -3.83
iter:  16 10:13:26  -114.419045c -6.46  -4.16c
iter:  17 10:14:14  -114.419053c -6.89  -4.40c
iter:  18 10:15:00  -114.419355c -7.05  -4.44c
iter:  19 10:15:48  -114.419181c -7.13  -4.40c
iter:  20 10:16:35  -114.419287c -7.53c -4.68c

Converged after 20 iterations.

Dipole moment: (-1.449372, 1.625036, 0.032156) |e|*Ang

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

Kinetic:       -185.155964
Potential:      +17.604757
External:        +0.000000
XC:             +57.227771
Entropy (-ST):   -2.170482
Local:           -3.010610
--------------------------
Free energy:   -115.504528
Extrapolated:  -114.419287

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45288    1.32672
  0   299     -0.43009    1.22147
  0   300     -0.41286    1.13816
  0   301     -0.35296    0.84090

  1   298     -0.44708    1.30057
  1   299     -0.43922    1.26441
  1   300     -0.38901    1.01979
  1   301     -0.34791    0.81642


Fermi level: -0.38505

No gap

Forces in eV/Ang:
  0 Pd    0.00483   -0.02035   -0.02864
  1 Pd    0.02079    0.00445    0.00171
  2 Pd   -0.01051    0.00796   -0.00725
  3 Pd    0.01492    0.01017   -0.00447
  4 Pd    0.00544    0.00529   -0.02143
  5 Au   -0.01097   -0.00693   -0.03353
  6 Pd    0.02005    0.01854   -0.00206
  7 Pd    0.01657    0.01572    0.01159
  8 Pd   -0.00107    0.00097    0.08050
  9 Pd    0.00625    0.00492    0.05870
 10 Pd    0.00914    0.01577   -0.02047
 11 Pd    0.01075   -0.00150   -0.00215
 12 Au   -0.01572   -0.00098   -0.00652
 13 Pd    0.00047   -0.01607   -0.01670
 14 Pd    0.00264   -0.00625   -0.00964
 15 Au   -0.01917    0.01200   -0.00941
 16 Pd   -0.00172   -0.01394    0.00507
 17 Pd   -0.00716   -0.02174    0.02730
 18 Pd    0.00282   -0.00366    0.06895
 19 Pd    0.00028   -0.00205    0.07147
 20 Pd   -0.00511   -0.00454   -0.00744
 21 Au   -0.01460    0.00495   -0.07764
 22 Au   -0.00558   -0.01364   -0.08141
 23 Pd   -0.00708    0.00055   -0.04376
 24 Pd    0.00328    0.01404   -0.01360
 25 Au    0.00582   -0.00537   -0.01900
 26 Pd   -0.01845   -0.00431    0.02010
 27 Pd   -0.02067   -0.00771    0.00581
 28 Pd    0.00130    0.00461    0.06054
 29 Pd   -0.00627    0.00161    0.07240
 30 Pd   -0.00531    0.00061   -0.01278
 31 Pd   -0.00990   -0.00177   -0.00049
 32 Au    0.03416    0.02116   -0.07483
 33 Pd   -0.00364   -0.00615   -0.05458
 34 Au    0.01388   -0.01160   -0.01688
 35 Pd   -0.00794   -0.00194   -0.02005
 36 Pd    0.01572    0.00435    0.01904
 37 Pd   -0.00458    0.01088    0.01745
 38 Pd    0.00177   -0.00480    0.05399
 39 Pd   -0.00411   -0.00352    0.06400

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.003726    0.002799    9.972970    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.960660    2.004165    9.962088    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990927    2.007115   11.968311    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980674    0.007154   11.967445    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.969486   -0.009654   14.050730    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.963136    1.989998   14.043871    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989908    2.006631   16.083637    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994446    0.004570   16.083733    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.980805   -0.001263   18.006709    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990501    2.002589   18.037384    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.004656    4.007826    9.960544    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.989594    6.017133    9.951702    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.975946    6.013798   11.972158    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.976651    4.002478   11.963574    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.967971    4.020725   14.048988    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.977222    6.034182   14.055131    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.980094    6.014701   16.072654    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982246    4.007787   16.089877    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.983913    4.011614   18.024201    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986723    6.019537   18.018327    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.991277   -0.011773    9.938216    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.011513    2.005278    9.843504    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.993956    1.992130   11.941943    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.993937    0.000882   11.965381    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.018634   -0.012760   14.059232    ( 0.0000,  0.0000,  0.0000)
  25 Au     1.010798    1.990507   14.035238    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997760    1.996545   16.084764    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.981034   -0.009542   16.067409    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.006866   -0.000369   18.020859    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.985893    2.000352   18.017965    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.989364    4.023006    9.948943    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.990065    6.017913    9.946053    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.010962    6.030202   11.958707    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.999539    4.008502   11.957694    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.019078    4.023579   14.057680    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.997676    6.032052   14.063281    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.004783    6.026678   16.089270    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.997109    4.018244   16.080887    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.005657    4.011086   18.009116    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.988752    6.020542   18.026385    ( 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 10:17:45  -115.639127  -2.34
iter:   2 10:18:33  -115.476888  -2.18  -2.12
iter:   3 10:19:24  -117.096215  -2.57  -2.23
iter:   4 10:20:11  -114.459377  -3.17  -2.02
iter:   5 10:20:58  -114.442420  -4.07  -2.97
iter:   6 10:21:42  -114.441122c -4.30  -3.06
iter:   7 10:22:29  -114.431313c -4.64  -3.15
iter:   8 10:23:18  -114.429354c -4.94  -3.25
iter:   9 10:24:06  -114.428816c -5.34  -3.51
iter:  10 10:24:53  -114.430833c -5.73  -3.64
iter:  11 10:25:41  -114.428928c -5.53  -3.60
iter:  12 10:26:28  -114.428898c -6.07  -3.87
iter:  13 10:27:16  -114.428728c -6.25  -4.05c
iter:  14 10:28:03  -114.428946c -6.33  -4.19c
iter:  15 10:28:51  -114.428794c -6.70  -4.35c
iter:  16 10:29:39  -114.428795c -7.21  -4.41c
iter:  17 10:30:27  -114.429044c -7.14  -4.51c
iter:  18 10:31:16  -114.428798c -7.19  -4.51c
iter:  19 10:32:03  -114.428796c -7.76c -4.81c

Converged after 19 iterations.

Dipole moment: (-1.402407, 1.405829, 0.034901) |e|*Ang

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

Kinetic:       -190.668702
Potential:      +22.236185
External:        +0.000000
XC:             +58.117059
Entropy (-ST):   -2.172848
Local:           -3.026914
--------------------------
Free energy:   -115.515220
Extrapolated:  -114.428796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45479    1.32283
  0   299     -0.43391    1.22641
  0   300     -0.41528    1.13638
  0   301     -0.35552    0.83982

  1   298     -0.45106    1.30602
  1   299     -0.43578    1.23526
  1   300     -0.39443    1.03296
  1   301     -0.35281    0.82667


Fermi level: -0.38783

No gap

Forces in eV/Ang:
  0 Pd    0.00305   -0.00801    0.00155
  1 Pd    0.01333    0.00239    0.01793
  2 Pd   -0.00499   -0.00164   -0.03552
  3 Pd   -0.00505    0.00192   -0.01961
  4 Pd   -0.00872    0.01438   -0.03000
  5 Au   -0.00762   -0.00591   -0.04120
  6 Pd   -0.00330   -0.00252    0.00797
  7 Pd    0.00112   -0.00363    0.01487
  8 Pd    0.00429    0.00643    0.04346
  9 Pd    0.00510    0.00334    0.03535
 10 Pd    0.00445    0.00754    0.00939
 11 Pd    0.00736   -0.00232    0.02851
 12 Au   -0.00857    0.00156   -0.01619
 13 Pd   -0.00770    0.00072   -0.02952
 14 Pd   -0.00568   -0.01029   -0.03155
 15 Au    0.01274    0.00034   -0.01088
 16 Pd   -0.00438    0.00298    0.01019
 17 Pd    0.00514    0.00366    0.02241
 18 Pd    0.00224   -0.00632    0.04105
 19 Pd    0.00728   -0.00336    0.04055
 20 Pd   -0.00817   -0.00307   -0.00478
 21 Au    0.00131    0.00327   -0.00722
 22 Au   -0.00381   -0.00832   -0.04953
 23 Pd    0.01498    0.00210   -0.02509
 24 Pd   -0.00061   -0.00026   -0.03484
 25 Au    0.01392   -0.01172   -0.01713
 26 Pd   -0.00322   -0.00126    0.02789
 27 Pd    0.00484   -0.00122    0.00599
 28 Pd   -0.00607    0.00414    0.03971
 29 Pd   -0.00319    0.00539    0.04044
 30 Pd   -0.00831    0.00326   -0.01019
 31 Pd   -0.00225   -0.00442    0.00796
 32 Au    0.00894    0.00446   -0.03802
 33 Pd    0.01169    0.00178   -0.03983
 34 Au    0.00097    0.01339   -0.02920
 35 Pd   -0.00805   -0.00058   -0.03458
 36 Pd   -0.00164   -0.00193    0.00506
 37 Pd   -0.00205    0.00405    0.01580
 38 Pd   -0.00461   -0.00472    0.04416
 39 Pd   -0.00453   -0.00556    0.03494

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005718    0.000386    9.965198    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.960003    2.004405    9.956719    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987254    2.007498   11.959553    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980783    0.007626   11.963481    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.967532   -0.008447   14.050028    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.962712    1.989344   14.038662    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989898    2.006928   16.090026    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995181    0.005271   16.091836    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.980097   -0.000753   18.019599    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991118    2.002738   18.052578    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.007338    4.010091    9.952557    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.990147    6.016854    9.947669    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.973802    6.013198   11.968454    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.977145    4.002248   11.959547    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.966264    4.020307   14.047965    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.979938    6.034192   14.055458    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.980158    6.014495   16.080181    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983090    4.007237   16.097968    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.983660    4.010952   18.039431    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986414    6.019521   18.031498    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.989642   -0.012659    9.926545    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.012892    2.005800    9.819066    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.996094    1.990726   11.927619    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.995639    0.004594   11.953401    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.019258   -0.011969   14.056497    ( 0.0000,  0.0000,  0.0000)
  25 Au     1.011804    1.989234   14.033123    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.996685    1.996770   16.092359    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.981040   -0.008903   16.073814    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.007342    0.000542   18.034904    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.985590    2.000212   18.030863    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.987403    4.023911    9.938992    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.991070    6.017445    9.937477    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.013345    6.031161   11.951051    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.999634    4.004985   11.944282    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.019656    4.024538   14.054325    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.995895    6.031971   14.060813    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.003943    6.025967   16.095950    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.996714    4.018067   16.088577    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.006141    4.010167   18.020666    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.989115    6.020314   18.040797    ( 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 10:33:14  -115.827796  -2.32
iter:   2 10:34:01  -117.821226  -2.14  -2.09
iter:   3 10:34:49  -117.183312  -2.35  -2.02
iter:   4 10:35:36  -114.555318  -3.14  -1.99
iter:   5 10:36:24  -114.450383  -3.92  -2.75
iter:   6 10:37:09  -114.442265c -4.45  -3.07
iter:   7 10:37:52  -114.435045c -4.45  -3.21
iter:   8 10:38:33  -114.432930c -4.90  -3.41
iter:   9 10:39:15  -114.434049c -5.65  -3.51
iter:  10 10:39:57  -114.432616c -5.88  -3.57
iter:  11 10:40:39  -114.433156c -5.58  -3.63
iter:  12 10:41:21  -114.432801c -6.14  -3.94
iter:  13 10:42:02  -114.432801c -6.33  -4.09c
iter:  14 10:42:45  -114.432614c -6.38  -4.11c
iter:  15 10:43:27  -114.432181c -6.68  -4.28c
iter:  16 10:44:10  -114.432870c -6.92  -4.21c
iter:  17 10:44:51  -114.432613c -7.04  -4.23c
iter:  18 10:45:41  -114.432619c -7.27  -4.60c
iter:  19 10:46:39  -114.432603c -7.64c -4.69c

Converged after 19 iterations.

Dipole moment: (-1.347054, 1.142192, 0.035655) |e|*Ang

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

Kinetic:       -195.107945
Potential:      +25.894247
External:        +0.000000
XC:             +58.918043
Entropy (-ST):   -2.175312
Local:           -3.049292
--------------------------
Free energy:   -115.520259
Extrapolated:  -114.432603

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45790    1.32052
  0   299     -0.43796    1.22844
  0   300     -0.41940    1.13883
  0   301     -0.35962    0.84213

  1   298     -0.45650    1.31421
  1   299     -0.43588    1.21855
  1   300     -0.40091    1.04726
  1   301     -0.35936    0.84091


Fermi level: -0.39146

No gap

Forces in eV/Ang:
  0 Pd    0.00275   -0.00290    0.00606
  1 Pd    0.00689    0.00084    0.01441
  2 Pd    0.01163   -0.00170   -0.02464
  3 Pd   -0.00987   -0.00624   -0.01605
  4 Pd    0.00828   -0.00572   -0.02255
  5 Au   -0.00215    0.00249   -0.00659
  6 Pd    0.00563   -0.00030    0.00394
  7 Pd   -0.00424   -0.00242   -0.00358
  8 Pd    0.00677    0.00676    0.01362
  9 Pd   -0.00129    0.00251    0.00132
 10 Pd    0.00255    0.00264    0.01255
 11 Pd    0.00252   -0.00018    0.03034
 12 Au    0.00525    0.00529   -0.00012
 13 Pd   -0.00743    0.00256   -0.02156
 14 Pd    0.00237   -0.00377   -0.02186
 15 Au   -0.01500    0.00573   -0.00402
 16 Pd   -0.00353    0.00258   -0.00519
 17 Pd   -0.00301   -0.00049    0.00170
 18 Pd    0.00361   -0.00645    0.00288
 19 Pd    0.00913   -0.00285    0.01220
 20 Pd   -0.00475   -0.00586    0.00479
 21 Au    0.00379    0.00080    0.03008
 22 Au    0.00161    0.00338   -0.00341
 23 Pd    0.00422   -0.00983   -0.00386
 24 Pd    0.00209    0.00341   -0.02233
 25 Au   -0.01130    0.00670   -0.00713
 26 Pd    0.00079   -0.00036    0.00161
 27 Pd   -0.00249   -0.00919    0.00273
 28 Pd   -0.00510   -0.00301    0.00643
 29 Pd   -0.00048    0.00537    0.01237
 30 Pd   -0.00660    0.00439   -0.00399
 31 Pd   -0.00270   -0.00175    0.01101
 32 Au    0.00560    0.00308   -0.01975
 33 Pd    0.00237    0.00643   -0.00599
 34 Au    0.00949   -0.01327   -0.01493
 35 Pd    0.00214    0.00258   -0.01896
 36 Pd    0.00850    0.00642    0.00360
 37 Pd   -0.00275    0.00373   -0.00178
 38 Pd   -0.00549    0.00066    0.02654
 39 Pd   -0.00859   -0.00277   -0.00201

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.376    17.376   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     84.768    84.768   1.3% ||
Hamiltonian:                                13.383     0.070   0.0% |
 Atomic:                                     3.020     1.918   0.0% |
  XC Correction:                             1.102     1.102   0.0% |
 Calculate atomic Hamiltonians:              6.284     6.284   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 3.960     3.960   0.1% |
LCAO initialization:                        75.240     0.494   0.0% |
 LCAO eigensolver:                           7.236     0.002   0.0% |
  Calculate projections:                     0.055     0.055   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.428     0.428   0.0% |
  Potential matrix:                          6.654     6.654   0.1% |
  Sum over cells:                            0.047     0.047   0.0% |
 LCAO to grid:                              65.921    65.921   1.0% |
 Set positions (LCAO WFS):                   1.590     0.358   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.850     0.850   0.0% |
  ST tci:                                    0.294     0.294   0.0% |
  mktci:                                     0.086     0.086   0.0% |
PWDescriptor:                                0.570     0.570   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                6376.793   179.360   2.7% ||
 Davidson:                                5449.110  1137.529  17.2% |------|
  Apply H:                                 494.063   483.584   7.3% |--|
   HMM T:                                   10.479    10.479   0.2% |
  Subspace diag:                           926.706     0.040   0.0% |
   calc_h_matrix:                          657.441   158.001   2.4% ||
    Apply H:                               499.440   488.001   7.4% |--|
     HMM T:                                 11.439    11.439   0.2% |
   diagonalize:                             17.701    17.701   0.3% |
   rotate_psi:                             251.525   251.525   3.8% |-|
  calc. matrices:                         1948.231   964.146  14.6% |-----|
   Apply H:                                984.085   962.870  14.6% |-----|
    HMM T:                                  21.215    21.215   0.3% |
  diagonalize:                             455.735   455.735   6.9% |--|
  rotate_psi:                              486.846   486.846   7.4% |--|
 Density:                                  447.948     0.007   0.0% |
  Atomic density matrices:                   2.227     2.227   0.0% |
  Mix:                                     173.303   173.303   2.6% ||
  Multipole moments:                         0.136     0.136   0.0% |
  Pseudo density:                          272.275   272.269   4.1% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              279.406     1.514   0.0% |
  Atomic:                                   48.140    23.025   0.3% |
   XC Correction:                           25.114    25.114   0.4% |
  Calculate atomic Hamiltonians:           139.284   139.284   2.1% ||
  Communicate:                               0.036     0.036   0.0% |
  Poisson:                                   0.960     0.960   0.0% |
  XC 3D grid:                               89.473    89.473   1.4% ||
 Orthonormalize:                            20.968     0.003   0.0% |
  calc_s_matrix:                             3.276     3.276   0.0% |
  inverse-cholesky:                          0.279     0.279   0.0% |
  projections:                              11.793    11.793   0.2% |
  rotate_psi_s:                              5.618     5.618   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.864    36.864   0.6% |
-------------------------------------------------------------------
Total:                                              6605.025 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 10:46:57 2023
