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

User:   lacmarco@node427.cluster
Date:   Mon Mar 27 08:16:42 2023
Arch:   x86_64
Pid:    3031
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: 184.15 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988210    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993658    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988210    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993658    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988210    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993658    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988210    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993658    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988210    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993658    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988210    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993658    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988210    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993658    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988210    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993658    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988210    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993658    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988210    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993658    6.016344   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999106    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999106    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999106    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982762    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999106    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999106    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999106    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999106    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.982762    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.999106    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999106    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999106    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016344   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 08:19:05  -149.177856
iter:   2 08:19:59  -140.858022  -1.29  -1.20
iter:   3 08:20:53  -154.638439  -1.41  -1.26
iter:   4 08:21:47  -133.821061  -1.46  -1.21
iter:   5 08:22:41  -125.325374  -0.58  -1.32
iter:   6 08:23:34  -119.958305  -1.73  -1.71
iter:   7 08:24:28  -117.501805  -2.22  -1.80
iter:   8 08:25:21  -117.628587  -1.82  -1.85
iter:   9 08:26:15  -116.106687  -2.51  -1.92
iter:  10 08:27:09  -115.770230  -2.54  -2.00
iter:  11 08:28:03  -115.592045  -2.75  -2.07
iter:  12 08:28:57  -115.278890  -3.19  -2.20
iter:  13 08:29:50  -115.175600  -3.33  -2.35
iter:  14 08:30:44  -115.071970c -3.10  -2.47
iter:  15 08:31:38  -115.028506c -3.54  -2.69
iter:  16 08:32:32  -115.020021c -4.20  -2.89
iter:  17 08:33:27  -115.012324c -3.96  -2.93
iter:  18 08:34:21  -115.007896c -4.27  -3.02
iter:  19 08:35:15  -115.006994c -4.83  -3.26
iter:  20 08:36:09  -115.005848c -5.28  -3.36
iter:  21 08:37:03  -115.005248c -5.53  -3.53
iter:  22 08:37:56  -115.005849c -5.56  -3.55
iter:  23 08:38:50  -115.004959c -5.97  -3.55
iter:  24 08:39:44  -115.005093c -6.36  -3.60
iter:  25 08:40:38  -115.005158c -5.93  -3.65
iter:  26 08:41:31  -115.004838c -5.92  -3.70
iter:  27 08:42:25  -115.004850c -6.25  -3.83
iter:  28 08:43:18  -115.004665c -6.34  -3.96
iter:  29 08:44:13  -115.004940c -6.74  -4.03c
iter:  30 08:45:08  -115.004798c -6.65  -4.17c
iter:  31 08:46:02  -115.004806c -7.49c -4.34c

Converged after 31 iterations.

Dipole moment: (-5.319812, -0.058796, 0.023481) |e|*Ang

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

Kinetic:       -182.360512
Potential:      +14.140745
External:        +0.000000
XC:             +57.250442
Entropy (-ST):   -2.201223
Local:           -2.934870
--------------------------
Free energy:   -116.105418
Extrapolated:  -115.004806

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50244    1.43846
  0   299     -0.46240    1.26374
  0   300     -0.44665    1.18906
  0   301     -0.42372    1.07659

  1   298     -0.42475    1.08167
  1   299     -0.40780    0.99713
  1   300     -0.39768    0.94658
  1   301     -0.36817    0.80166


Fermi level: -0.40837

No gap

Forces in eV/Ang:
  0 Pd   -0.06983    0.00043    0.03013
  1 Au    0.00141    0.00748   -0.29718
  2 Pd    0.21761   -0.00006   -0.06754
  3 Pd    0.01353    0.00213    0.16892
  4 Pd    0.13737   -0.13284    0.01864
  5 Pd   -0.14856   -0.00391   -0.12834
  6 Pd   -0.01196   -0.04681    0.07751
  7 Au    0.01555    0.00419    0.11046
  8 Pd   -0.12440   -0.00099   -0.12678
  9 Pd    0.08466    0.03218   -0.04493
 10 Pd   -0.07416   -0.00002    0.01221
 11 Au    0.00075   -0.00774   -0.28019
 12 Pd    0.07395    0.00022    0.06828
 13 Pd   -0.10701    0.00086    0.06230
 14 Pd    0.29784    0.14711    0.15966
 15 Pd   -0.13532   -0.00359   -0.12085
 16 Pd   -0.14259    0.03752   -0.06935
 17 Pd    0.04264   -0.00426    0.06597
 18 Au    0.01193   -0.00162    0.29649
 19 Pd    0.08850   -0.02952   -0.06186
 20 Pd    0.06186   -0.00041    0.01428
 21 Pd    0.00436    0.00124   -0.05237
 22 Pd   -0.21446   -0.12567   -0.20805
 23 Au   -0.00804   -0.16319   -0.30013
 24 Pd   -0.14784   -0.14623    0.05411
 25 Au    0.18884   -0.18600    0.34666
 26 Pd    0.01870   -0.00690    0.34006
 27 Pd   -0.01009   -0.10994    0.24537
 28 Pd    0.11752   -0.00151   -0.10421
 29 Pd   -0.09494   -0.10506   -0.15931
 30 Pd    0.07020   -0.00094   -0.02377
 31 Pd    0.00592    0.00278   -0.01540
 32 Pd   -0.07459    0.12859   -0.06804
 33 Au    0.15744    0.16662   -0.47578
 34 Au   -0.36478    0.18102    0.20015
 35 Pd    0.14607    0.14692    0.27649
 36 Pd    0.13692    0.01170    0.19638
 37 Pd   -0.04574    0.10367    0.23943
 38 Pd   -0.02093    0.00030   -0.22312
 39 Pd   -0.08793    0.10242   -0.18413

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.981227    0.000043   10.003013    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993799    2.006196    9.970282    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.009971    2.005442   11.998694    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995011    0.000213   12.022340    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001947   -0.013284   14.012759    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.978802    2.005057   13.998062    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987014    2.000767   16.024094    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.995213    0.000419   16.027389    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.975770   -0.000099   18.009114    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.002124    2.008665   18.017298    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.980794    4.010894   10.001221    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993732    6.015569    9.971981    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.995605    6.016366   12.012276    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982957    4.010981   12.011678    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.017993    4.025607   14.026862    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980126    6.015985   13.998811    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973950    6.020096   16.009409    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.997922    4.010469   16.022940    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.989403    4.010734   18.051440    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.002508    6.013391   18.015605    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.005291   -0.000041   10.001428    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983198    2.005572    9.994763    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.977660    1.992881   11.984643    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.981958   -0.016319   11.975434    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.984322   -0.014623   14.016307    ( 0.0000,  0.0000,  0.0000)
  25 Au     1.001646    1.986847   14.045562    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.000976    2.004758   16.050350    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.981753   -0.010994   16.040881    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.010858   -0.000151   18.011371    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.973268    1.994942   18.005861    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.006125    4.010802    9.997623    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983354    6.016621    9.998460    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.991647    6.029203   11.998643    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.998506    4.027558   11.957870    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.962628    4.028998   14.030911    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.997369    6.031036   14.038545    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.012797    6.017514   16.035982    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.978188    4.021262   16.040286    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.997012    4.010926   17.999479    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.973969    6.026586   18.003378    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 08:47:25  -122.334757  -1.68
iter:   2 08:48:20  -167.970470  -1.10  -1.79
iter:   3 08:49:16  -120.831608  -1.73  -1.37
iter:   4 08:50:11  -115.756349  -2.19  -1.94
iter:   5 08:51:06  -115.277672  -2.84  -2.35
iter:   6 08:52:01  -115.277533  -3.09  -2.60
iter:   7 08:52:57  -115.180507c -3.62  -2.55
iter:   8 08:53:52  -115.122431c -4.09  -2.68
iter:   9 08:54:48  -115.110846c -3.91  -2.95
iter:  10 08:55:43  -115.110458c -4.55  -3.13
iter:  11 08:56:38  -115.107314c -5.05  -3.19
iter:  12 08:57:34  -115.106350c -4.76  -3.30
iter:  13 08:58:29  -115.112412c -5.21  -3.39
iter:  14 08:59:25  -115.106673c -5.11  -3.26
iter:  15 09:00:20  -115.106314c -5.57  -3.50
iter:  16 09:01:15  -115.106078c -5.42  -3.70
iter:  17 09:02:10  -115.105995c -5.69  -3.90
iter:  18 09:03:05  -115.105850c -6.18  -3.95
iter:  19 09:04:01  -115.105406c -5.97  -4.02c
iter:  20 09:04:56  -115.105812c -6.45  -3.89
iter:  21 09:05:51  -115.105428c -6.67  -4.11c
iter:  22 09:06:47  -115.105441c -7.10  -4.39c
iter:  23 09:07:43  -115.105475c -7.09  -4.44c
iter:  24 09:08:38  -115.105528c -7.28  -4.57c
iter:  25 09:09:34  -115.105563c -7.54c -4.75c

Converged after 25 iterations.

Dipole moment: (-5.415408, 2.457820, 0.026796) |e|*Ang

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

Kinetic:       -186.392368
Potential:      +17.745644
External:        +0.000000
XC:             +57.584589
Entropy (-ST):   -2.208392
Local:           -2.939233
--------------------------
Free energy:   -116.209759
Extrapolated:  -115.105563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50033    1.41909
  0   299     -0.45964    1.23845
  0   300     -0.45125    1.19853
  0   301     -0.42369    1.06331

  1   298     -0.42678    1.07865
  1   299     -0.41105    1.00017
  1   300     -0.39232    0.90679
  1   301     -0.37383    0.81618


Fermi level: -0.41101

No gap

Forces in eV/Ang:
  0 Pd    0.03769   -0.00811   -0.00805
  1 Au   -0.01667   -0.00218   -0.24360
  2 Pd   -0.02310   -0.01633   -0.00037
  3 Pd   -0.01263   -0.02008   -0.07006
  4 Pd    0.00889   -0.01913   -0.00853
  5 Pd   -0.01070   -0.03647    0.05367
  6 Pd    0.05001    0.03549    0.10607
  7 Au    0.01056   -0.02070    0.03169
  8 Pd   -0.03468   -0.01569   -0.03535
  9 Pd    0.00674    0.02117    0.02753
 10 Pd    0.06466    0.00876   -0.09015
 11 Au   -0.01506    0.00289   -0.16720
 12 Pd    0.06067    0.02224   -0.02343
 13 Pd    0.00228    0.01633   -0.12106
 14 Pd   -0.03872    0.00010    0.07059
 15 Pd   -0.02919    0.05917    0.05233
 16 Pd    0.03040   -0.03353    0.08540
 17 Pd   -0.08107    0.00998    0.11746
 18 Au    0.01295    0.01333    0.18331
 19 Pd    0.00974   -0.01957   -0.03134
 20 Pd   -0.03791   -0.00995   -0.06950
 21 Pd    0.01269   -0.02426   -0.04877
 22 Pd    0.05438    0.04323    0.05436
 23 Au    0.01478    0.06528    0.07670
 24 Pd    0.00993   -0.00585    0.05638
 25 Au   -0.06067    0.07790   -0.08303
 26 Pd   -0.00739   -0.01282    0.00375
 27 Pd   -0.01605   -0.01179    0.04802
 28 Pd    0.02983   -0.01614    0.03640
 29 Pd   -0.00885   -0.03304   -0.02816
 30 Pd   -0.03547    0.00963   -0.02977
 31 Pd    0.01255    0.03072   -0.14376
 32 Pd   -0.03610   -0.03042   -0.00617
 33 Au   -0.07806   -0.07925    0.23848
 34 Au    0.15706   -0.05364   -0.07451
 35 Pd   -0.01099   -0.02702    0.01253
 36 Pd   -0.02249    0.04473    0.04162
 37 Pd    0.03223   -0.01126    0.04395
 38 Pd   -0.02776    0.01765   -0.04914
 39 Pd   -0.00524    0.02791    0.00858

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.983657   -0.000716   10.002740    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992247    2.006112    9.942457    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.011313    2.003898   11.997565    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994037   -0.001649   12.018457    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.005012   -0.017242   14.012256    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.975386    2.001548   14.001053    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991544    2.003361   16.035370    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.996462   -0.001468   16.032172    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.970479   -0.001597   18.003721    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.004132    2.011186   18.019172    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985702    4.011721    9.992903    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.992322    6.015717    9.951649    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.002533    6.018470   12.011169    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981440    4.012538   12.001251    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.019160    4.027999   14.036116    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.975176    6.021516   14.001797    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974513    6.017536   16.016353    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990954    4.011343   16.035104    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.990819    4.011966   18.073558    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.004861    6.011065   18.011642    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.002712   -0.000988    9.995094    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.984467    2.003301    9.989308    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.979323    1.994929   11.986409    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.983224   -0.012795   11.977819    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.982865   -0.017544   14.022509    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.998973    1.991193   14.043334    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.000580    2.003435   16.056211    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.980074   -0.013888   16.049391    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.015579   -0.001700   18.013122    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.970894    1.990119   18.000621    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.003911    4.011696    9.994426    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.984636    6.019569    9.984630    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.987028    6.028412   11.996958    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.993682    4.022770   11.972692    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.971556    4.026863   14.027114    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.998696    6.030863   14.044207    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.012890    6.021929   16.043094    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.980491    4.021878   16.048316    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.994051    4.012598   17.991223    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.972050    6.030880   18.001206    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 09:10:56  -117.356462  -2.54
iter:   2 09:11:52  -140.930723  -1.53  -2.02
iter:   3 09:12:47  -117.499340  -2.13  -1.55
iter:   4 09:13:44  -115.281149  -2.62  -2.12
iter:   5 09:14:39  -115.156452  -3.41  -2.70
iter:   6 09:15:34  -115.144079c -3.97  -2.99
iter:   7 09:16:30  -115.139167c -4.66  -3.12
iter:   8 09:17:26  -115.134754c -4.62  -3.18
iter:   9 09:18:21  -115.132439c -4.91  -3.30
iter:  10 09:19:16  -115.131386c -5.41  -3.47
iter:  11 09:20:12  -115.130300c -5.57  -3.59
iter:  12 09:21:07  -115.132398c -5.88  -3.81
iter:  13 09:22:03  -115.130274c -5.69  -3.60
iter:  14 09:23:01  -115.130161c -6.35  -3.81
iter:  15 09:23:58  -115.130097c -6.29  -3.92
iter:  16 09:24:57  -115.130035c -6.63  -4.13c
iter:  17 09:25:54  -115.130121c -6.62  -4.29c
iter:  18 09:26:52  -115.129945c -7.20  -4.39c
iter:  19 09:27:50  -115.130085c -7.18  -4.33c
iter:  20 09:28:48  -115.130043c -7.30  -4.50c
iter:  21 09:29:46  -115.130031c -7.41c -4.68c

Converged after 21 iterations.

Dipole moment: (-5.463434, 3.140358, 0.028676) |e|*Ang

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

Kinetic:       -188.771783
Potential:      +19.669590
External:        +0.000000
XC:             +58.023603
Entropy (-ST):   -2.208966
Local:           -2.946958
--------------------------
Free energy:   -116.234514
Extrapolated:  -115.130031

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50225    1.41696
  0   299     -0.46315    1.24353
  0   300     -0.45341    1.19721
  0   301     -0.42564    1.06092

  1   298     -0.42585    1.06194
  1   299     -0.41286    0.99707
  1   300     -0.38990    0.88282
  1   301     -0.37661    0.81789


Fermi level: -0.41344

No gap

Forces in eV/Ang:
  0 Pd    0.02734   -0.00398   -0.00813
  1 Au    0.00344   -0.01078   -0.12980
  2 Pd    0.00441    0.01694   -0.02177
  3 Pd    0.02393    0.02040   -0.09591
  4 Pd   -0.04169    0.03320    0.02771
  5 Pd    0.01958    0.01556    0.04081
  6 Pd   -0.00066    0.02215    0.03663
  7 Au   -0.00714    0.00728    0.02762
  8 Pd    0.00162   -0.01371    0.00503
  9 Pd    0.00285   -0.00529    0.04498
 10 Pd   -0.00880    0.00669   -0.01725
 11 Au   -0.00279    0.01054   -0.11801
 12 Pd   -0.01363   -0.02579   -0.05306
 13 Pd    0.01069   -0.01363   -0.06097
 14 Pd   -0.02163   -0.02146    0.01514
 15 Pd    0.03928   -0.03130    0.05093
 16 Pd    0.02364   -0.02819    0.07471
 17 Pd   -0.01204    0.00595    0.00239
 18 Au   -0.01830    0.01093    0.14095
 19 Pd   -0.00590    0.00156    0.01482
 20 Pd   -0.02603    0.00064   -0.02036
 21 Pd    0.00913    0.00680   -0.00689
 22 Pd   -0.02169    0.00223   -0.00755
 23 Au   -0.01630    0.00150    0.04478
 24 Pd    0.02743    0.01442    0.01313
 25 Au    0.00468   -0.00366    0.01286
 26 Pd   -0.01473    0.00557   -0.05933
 27 Pd    0.01307    0.03669   -0.06561
 28 Pd   -0.00954   -0.00390    0.06362
 29 Pd    0.00629    0.00338    0.00952
 30 Pd   -0.00139    0.00351   -0.00291
 31 Pd    0.01279   -0.01061   -0.02290
 32 Pd   -0.00582   -0.00902   -0.02564
 33 Au    0.01877    0.01160    0.04165
 34 Au   -0.00743   -0.00661    0.02248
 35 Pd   -0.01213   -0.00719   -0.01554
 36 Pd   -0.03342   -0.01856   -0.03915
 37 Pd    0.03758   -0.02366    0.02142
 38 Pd   -0.00592    0.01157   -0.00507
 39 Pd    0.01146   -0.01208    0.04943

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988033   -0.001596   10.001697    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992052    2.004635    9.910374    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.013953    2.005562   11.993616    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997006    0.000368   12.004631    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001507   -0.015271   14.015987    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.975608    2.002135   14.007148    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.993357    2.007245   16.045880    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.996127   -0.001261   16.038814    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.967560   -0.004154   18.001212    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.005966    2.011773   18.025906    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986143    4.013007    9.986959    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.991324    6.017187    9.924587    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.004175    6.015831   12.003808    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981542    4.011342   11.988678    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.018659    4.027059   14.043319    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977536    6.019591   14.009336    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.977078    6.012770   16.029252    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.986523    4.012520   16.041198    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988991    4.014005   18.104678    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.005664    6.010066   18.011544    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.998399   -0.001316    9.989604    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.986312    2.003253    9.985620    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.975632    1.995300   11.984758    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.981473   -0.012128   11.983056    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985035   -0.017802   14.027398    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.999703    1.991357   14.046434    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.998497    2.003579   16.052840    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.981077   -0.010817   16.045683    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.017108   -0.002926   18.021984    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.970093    1.987776   17.998584    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.003216    4.012566    9.992467    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.987002    6.019412    9.975310    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.983707    6.027673   11.992227    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.995208    4.023382   11.981776    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.972018    4.026217   14.029885    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.998571    6.030769   14.046374    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.009223    6.021376   16.042104    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.986387    4.019568   16.056378    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.991798    4.014930   17.985428    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.972208    6.031772   18.005861    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 09:31:12  -116.352055  -2.57
iter:   2 09:32:11  -128.552934  -1.86  -2.15
iter:   3 09:33:09  -116.036134  -2.35  -1.70
iter:   4 09:34:08  -115.200550  -2.98  -2.32
iter:   5 09:35:06  -115.162067  -3.75  -2.86
iter:   6 09:36:03  -115.168218c -4.11  -3.03
iter:   7 09:37:02  -115.149891c -4.89  -3.03
iter:   8 09:38:00  -115.146946c -4.67  -3.32
iter:   9 09:38:58  -115.146618c -5.29  -3.47
iter:  10 09:39:57  -115.145470c -5.67  -3.55
iter:  11 09:40:55  -115.145902c -5.87  -3.71
iter:  12 09:41:54  -115.145333c -5.70  -3.79
iter:  13 09:42:51  -115.145523c -6.29  -3.84
iter:  14 09:43:50  -115.145321c -6.66  -4.07c
iter:  15 09:44:48  -115.145211c -6.23  -3.99
iter:  16 09:45:46  -115.145342c -6.49  -4.21c
iter:  17 09:46:44  -115.145175c -7.07  -4.24c
iter:  18 09:47:42  -115.145186c -6.97  -4.37c
iter:  19 09:48:41  -115.145024c -6.95  -4.44c
iter:  20 09:49:39  -115.145091c -7.75c -4.62c

Converged after 20 iterations.

Dipole moment: (-5.493191, 3.009925, 0.030189) |e|*Ang

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

Kinetic:       -192.365426
Potential:      +22.647322
External:        +0.000000
XC:             +58.628027
Entropy (-ST):   -2.208778
Local:           -2.950625
--------------------------
Free energy:   -116.249480
Extrapolated:  -115.145091

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50764    1.42167
  0   299     -0.46944    1.25309
  0   300     -0.45784    1.19805
  0   301     -0.42902    1.05655

  1   298     -0.42658    1.04439
  1   299     -0.41662    0.99457
  1   300     -0.38996    0.86216
  1   301     -0.37967    0.81209


Fermi level: -0.41770

No gap

Forces in eV/Ang:
  0 Pd   -0.01272    0.00300   -0.00603
  1 Au    0.00461    0.00818   -0.04682
  2 Pd    0.02354    0.00757   -0.02242
  3 Pd   -0.00077    0.00164   -0.01577
  4 Pd    0.02688   -0.00085    0.00268
  5 Pd    0.00079    0.00184   -0.00304
  6 Pd    0.00309    0.02405    0.02699
  7 Au   -0.00496    0.01825    0.00241
  8 Pd    0.00230   -0.00251    0.03547
  9 Pd    0.00270   -0.00200    0.03960
 10 Pd   -0.02673   -0.00399   -0.00629
 11 Au    0.00479   -0.00525   -0.05469
 12 Pd    0.01594   -0.00082   -0.01342
 13 Pd    0.00788   -0.00642   -0.01888
 14 Pd    0.00562   -0.00449   -0.02405
 15 Pd   -0.00574   -0.00038   -0.01759
 16 Pd   -0.00528   -0.01524    0.02430
 17 Pd   -0.01670   -0.01670    0.01249
 18 Au   -0.00788   -0.00690    0.07564
 19 Pd   -0.00176    0.00413    0.04869
 20 Pd    0.01825    0.00287   -0.00684
 21 Pd    0.00062    0.00831    0.02579
 22 Pd   -0.02420    0.00495   -0.02806
 23 Au   -0.01001   -0.01354   -0.02628
 24 Pd   -0.01782    0.00920   -0.02240
 25 Au    0.01383    0.01522   -0.00177
 26 Pd   -0.01289   -0.00267   -0.01165
 27 Pd   -0.00319   -0.00616   -0.01606
 28 Pd   -0.00526    0.00059    0.02603
 29 Pd   -0.00471    0.00565    0.02927
 30 Pd    0.02266   -0.00185    0.00306
 31 Pd   -0.00008   -0.00669    0.02678
 32 Pd   -0.01143   -0.00574   -0.02656
 33 Au    0.01012    0.01216   -0.03989
 34 Au   -0.02467   -0.00259    0.00329
 35 Pd    0.00816   -0.01648   -0.00158
 36 Pd    0.01495   -0.00317   -0.01082
 37 Pd    0.02055    0.00122    0.01136
 38 Pd    0.00565   -0.00073    0.01887
 39 Pd   -0.00856   -0.00431    0.03230

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988193   -0.001634   10.000457    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992310    2.005271    9.886548    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.018673    2.006878   11.988787    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997727    0.000904   11.996973    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004870   -0.015670   14.017562    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.974937    2.001852   14.009333    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.995364    2.012486   16.055769    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.995589    0.000993   16.042556    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.965646   -0.005707   18.004100    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.007483    2.012255   18.034175    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.983488    4.013062    9.982275    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.991359    6.016976    9.902979    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.008524    6.015251   11.999205    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982269    4.010352   11.979532    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.019803    4.026743   14.044508    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.976368    6.020040   14.009970    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.977203    6.008469   16.038533    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981204    4.010747   16.047693    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.987557    4.013993   18.131036    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.006271    6.009786   18.017492    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999002   -0.001224    9.985419    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.987308    2.003932    9.986790    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.971095    1.996443   11.980407    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.979716   -0.013217   11.981376    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.982821   -0.017344   14.027280    ( 0.0000,  0.0000,  0.0000)
  25 Au     1.001517    1.994308   14.047103    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.995892    2.002966   16.051585    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.980608   -0.011343   16.044162    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.017999   -0.003594   18.028990    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.968562    1.986651   18.000762    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.005774    4.012793    9.991526    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.988082    6.019037    9.972943    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.979903    6.026560   11.986426    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.996290    4.024453   11.981965    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.970241    4.025345   14.030688    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.000097    6.028508   14.048351    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.010218    6.021681   16.041920    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.991765    4.019170   16.062680    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.991174    4.015985   17.984144    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.970567    6.032474   18.011397    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:51:05  -115.552426  -2.78
iter:   2 09:52:03  -115.455400  -2.67  -2.35
iter:   3 09:53:01  -115.266027c -3.55  -2.54
iter:   4 09:53:59  -115.166020c -4.15  -2.65
iter:   5 09:54:58  -115.155363c -4.86  -3.02
iter:   6 09:55:56  -115.151512c -4.64  -3.32
iter:   7 09:56:55  -115.150864c -5.23  -3.54
iter:   8 09:57:53  -115.150727c -5.84  -3.68
iter:   9 09:58:52  -115.150669c -5.66  -3.74
iter:  10 09:59:50  -115.154095c -5.79  -3.88
iter:  11 10:00:48  -115.150899c -5.96  -3.52
iter:  12 10:01:46  -115.150942c -6.71  -4.06c
iter:  13 10:02:45  -115.150835c -6.42  -4.17c
iter:  14 10:03:43  -115.150720c -6.62  -4.34c
iter:  15 10:04:41  -115.150660c -6.97  -4.50c
iter:  16 10:05:39  -115.150517c -7.23  -4.61c
iter:  17 10:06:37  -115.150672c -7.58c -4.42c

Converged after 17 iterations.

Dipole moment: (-5.518577, 3.052680, 0.031042) |e|*Ang

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

Kinetic:       -195.615365
Potential:      +25.363717
External:        +0.000000
XC:             +59.174267
Entropy (-ST):   -2.209014
Local:           -2.968784
--------------------------
Free energy:   -116.255179
Extrapolated:  -115.150672

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51268    1.42621
  0   299     -0.47394    1.25575
  0   300     -0.46219    1.20007
  0   301     -0.43255    1.05458

  1   298     -0.42797    1.03171
  1   299     -0.41995    0.99163
  1   300     -0.39304    0.85804
  1   301     -0.38307    0.80956


Fermi level: -0.42163

No gap

Forces in eV/Ang:
  0 Pd   -0.01295    0.00415   -0.01240
  1 Au    0.00442    0.00779    0.00780
  2 Pd    0.01463   -0.00420   -0.00904
  3 Pd   -0.00192    0.00027   -0.01020
  4 Pd   -0.00011    0.00665   -0.00416
  5 Pd   -0.00618    0.00794   -0.01947
  6 Pd   -0.01571    0.00054    0.00401
  7 Au   -0.00568   -0.00675    0.01098
  8 Pd    0.00462    0.00348    0.03479
  9 Pd    0.00387   -0.00628    0.03292
 10 Pd   -0.01688   -0.00285   -0.00689
 11 Au    0.00391   -0.00734   -0.00554
 12 Pd    0.01090    0.00359   -0.00575
 13 Pd    0.00312    0.00085   -0.00239
 14 Pd    0.01380   -0.00003   -0.03634
 15 Pd    0.00068   -0.00977   -0.01295
 16 Pd    0.00190   -0.00018    0.00454
 17 Pd    0.00264    0.00246    0.00535
 18 Au   -0.00504   -0.00603    0.02504
 19 Pd    0.00089    0.00846    0.03550
 20 Pd    0.01550    0.00460   -0.00672
 21 Pd   -0.00238    0.00487    0.01790
 22 Pd   -0.01406   -0.00253   -0.01883
 23 Au    0.00383   -0.00605    0.00629
 24 Pd   -0.00459    0.00608   -0.03386
 25 Au    0.01882   -0.00962   -0.00961
 26 Pd    0.00710    0.00176    0.00522
 27 Pd    0.00610    0.00401   -0.00697
 28 Pd   -0.01017    0.00355    0.00244
 29 Pd   -0.00953    0.00429    0.02813
 30 Pd    0.01850   -0.00341   -0.01212
 31 Pd   -0.00127   -0.00449    0.02555
 32 Pd   -0.01010   -0.00173   -0.00752
 33 Au    0.00649    0.01068   -0.02835
 34 Au   -0.02506    0.00831    0.00288
 35 Pd    0.00848   -0.00458   -0.01846
 36 Pd   -0.00245   -0.00534   -0.00438
 37 Pd    0.00007   -0.00093    0.00188
 38 Pd    0.00932   -0.00607    0.02478
 39 Pd   -0.00922   -0.00457    0.02589

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.542    15.542   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     84.664    84.664   1.3% ||
Hamiltonian:                                11.590     0.059   0.0% |
 Atomic:                                     1.914     0.840   0.0% |
  XC Correction:                             1.073     1.073   0.0% |
 Calculate atomic Hamiltonians:              6.210     6.210   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 3.355     3.355   0.1% |
LCAO initialization:                        78.519     0.437   0.0% |
 LCAO eigensolver:                           6.916     0.001   0.0% |
  Calculate projections:                     0.053     0.053   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.332     0.332   0.0% |
  Potential matrix:                          6.441     6.441   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              69.309    69.309   1.0% |
 Set positions (LCAO WFS):                   1.857     0.370   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.030     1.030   0.0% |
  ST tci:                                    0.353     0.353   0.0% |
  mktci:                                     0.100     0.100   0.0% |
PWDescriptor:                                0.567     0.567   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                6388.458   212.148   3.2% ||
 Davidson:                                5493.545  1183.396  17.9% |------|
  Apply H:                                 457.904   449.372   6.8% |--|
   HMM T:                                    8.532     8.532   0.1% |
  Subspace diag:                           927.158     0.033   0.0% |
   calc_h_matrix:                          645.687   172.573   2.6% ||
    Apply H:                               473.114   463.971   7.0% |--|
     HMM T:                                  9.143     9.143   0.1% |
   diagonalize:                             17.025    17.025   0.3% |
   rotate_psi:                             264.412   264.412   4.0% |-|
  calc. matrices:                         2031.225  1107.147  16.7% |------|
   Apply H:                                924.078   906.429  13.7% |----|
    HMM T:                                  17.648    17.648   0.3% |
  diagonalize:                             382.752   382.752   5.8% |-|
  rotate_psi:                              511.110   511.110   7.7% |--|
 Density:                                  401.140     0.006   0.0% |
  Atomic density matrices:                   1.416     1.416   0.0% |
  Mix:                                     156.036   156.036   2.4% ||
  Multipole moments:                         0.109     0.109   0.0% |
  Pseudo density:                          243.573   243.568   3.7% ||
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              259.704     1.398   0.0% |
  Atomic:                                   46.016    21.354   0.3% |
   XC Correction:                           24.662    24.662   0.4% |
  Calculate atomic Hamiltonians:           138.023   138.023   2.1% ||
  Communicate:                               0.034     0.034   0.0% |
  Poisson:                                   1.062     1.062   0.0% |
  XC 3D grid:                               73.171    73.171   1.1% |
 Orthonormalize:                            21.922     0.003   0.0% |
  calc_s_matrix:                             3.686     3.686   0.1% |
  inverse-cholesky:                          0.349     0.349   0.0% |
  projections:                              11.834    11.834   0.2% |
  rotate_psi_s:                              6.051     6.051   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.283    33.283   0.5% |
-------------------------------------------------------------------
Total:                                              6612.658 100.0%

Memory usage: 997.65 MiB
Date: Mon Mar 27 10:06:54 2023
