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

User:   lacmarco@node496.cluster
Date:   Mon Mar 27 08:10:56 2023
Arch:   x86_64
Pid:    33342
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: 184.44 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 Au     Pd Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdAu      PdPd      |  
 |    |Au Au     Pd Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Au      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 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 Au     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Au     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 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 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 08:13:23  -147.962699
iter:   2 08:14:17  -140.999834  -1.29  -1.21
iter:   3 08:15:11  -152.833681  -1.45  -1.26
iter:   4 08:16:05  -133.622821  -1.50  -1.21
iter:   5 08:16:58  -123.593582  -0.62  -1.32
iter:   6 08:17:51  -119.625707  -1.61  -1.69
iter:   7 08:18:50  -117.190457  -2.23  -1.81
iter:   8 08:19:43  -116.722310  -1.83  -1.84
iter:   9 08:20:35  -115.803292  -2.46  -1.94
iter:  10 08:21:28  -115.194818  -2.47  -1.98
iter:  11 08:22:20  -115.068560  -2.76  -2.09
iter:  12 08:23:12  -114.768567  -3.23  -2.21
iter:  13 08:24:05  -114.594910  -3.16  -2.33
iter:  14 08:24:57  -114.520814c -3.11  -2.47
iter:  15 08:25:52  -114.478836c -3.27  -2.61
iter:  16 08:26:43  -114.457507c -4.19  -2.76
iter:  17 08:27:35  -114.462294c -4.19  -2.88
iter:  18 08:28:27  -114.445216c -4.13  -2.85
iter:  19 08:29:22  -114.445588c -4.58  -3.09
iter:  20 08:30:13  -114.446311c -5.13  -3.19
iter:  21 08:31:06  -114.443316c -5.18  -3.27
iter:  22 08:31:58  -114.443329c -5.76  -3.51
iter:  23 08:32:52  -114.441967c -5.31  -3.55
iter:  24 08:33:48  -114.442092c -6.18  -3.62
iter:  25 08:34:42  -114.441869c -6.21  -3.79
iter:  26 08:35:38  -114.441792c -6.44  -3.84
iter:  27 08:36:34  -114.441938c -6.53  -3.86
iter:  28 08:37:29  -114.441938c -6.84  -3.94
iter:  29 08:38:24  -114.442291c -6.29  -3.97
iter:  30 08:39:20  -114.441833c -6.35  -4.01c
iter:  31 08:40:16  -114.442138c -6.52  -3.96
iter:  32 08:41:12  -114.442128c -7.13  -4.30c
iter:  33 08:42:08  -114.442015c -7.45c -4.50c

Converged after 33 iterations.

Dipole moment: (-4.585935, -0.061950, 0.037398) |e|*Ang

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

Kinetic:       -177.364754
Potential:      +10.613684
External:        +0.000000
XC:             +56.339214
Entropy (-ST):   -2.162373
Local:           -2.948972
--------------------------
Free energy:   -115.523202
Extrapolated:  -114.442015

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47845    1.44393
  0   299     -0.46514    1.38895
  0   300     -0.40416    1.10526
  0   301     -0.38107    0.99021

  1   298     -0.43112    1.23595
  1   299     -0.41025    1.13526
  1   300     -0.37771    0.97343
  1   301     -0.34194    0.79739


Fermi level: -0.38303

No gap

Forces in eV/Ang:
  0 Pd   -0.05760    0.07265   -0.21538
  1 Pd    0.06124    0.19322   -0.07134
  2 Au   -0.16893    0.34403   -0.33373
  3 Au    0.31408    0.00954   -0.12391
  4 Au   -0.00230   -0.17020    0.18719
  5 Pd    0.41527    0.26747    0.13989
  6 Au    0.17147    0.33457    0.33833
  7 Pd    0.22995   -0.11530    0.25625
  8 Pd    0.12702   -0.13842    0.05186
  9 Pd    0.14075   -0.00373   -0.10982
 10 Pd    0.06060   -0.07214   -0.05031
 11 Pd    0.04275   -0.20323   -0.08180
 12 Au    0.04632   -0.35122   -0.11856
 13 Pd    0.23527   -0.00376   -0.05513
 14 Pd   -0.00991    0.14183    0.13556
 15 Pd    0.26592   -0.26030    0.30418
 16 Pd    0.12099   -0.23057    0.26185
 17 Pd    0.10429    0.11117    0.09248
 18 Pd   -0.01032    0.12668   -0.10354
 19 Pd    0.00248    0.00657   -0.24451
 20 Au    0.05370    0.12511   -0.50474
 21 Pd   -0.04298    0.07396    0.05536
 22 Pd    0.10309    0.27410    0.04646
 23 Pd   -0.21747    0.16230   -0.00691
 24 Pd    0.00598   -0.00549    0.03365
 25 Pd   -0.39732    0.26849   -0.10310
 26 Pd   -0.12753    0.11776    0.09132
 27 Au   -0.33335   -0.16388    0.31087
 28 Pd   -0.11608    0.00234   -0.09536
 29 Pd   -0.13592    0.11942    0.02625
 30 Pd   -0.10025   -0.08717    0.20474
 31 Au   -0.05149   -0.11817   -0.51251
 32 Pd   -0.02993   -0.26971    0.17171
 33 Pd   -0.20385   -0.16031    0.03909
 34 Pd    0.00172   -0.00018    0.04268
 35 Pd   -0.27495   -0.27047    0.03993
 36 Pd   -0.11790   -0.11686    0.08425
 37 Pd   -0.10202    0.11470    0.07552
 38 Pd    0.01369   -0.00068   -0.23908
 39 Pd   -0.00550   -0.12374   -0.10664

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.982449    0.007265    9.978462    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.999781    2.024769    9.992866    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.971316    2.039850   11.972075    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.025065    0.000954   11.993056    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.987979   -0.017020   14.029614    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.035183    2.032195   14.024884    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.005357    2.038904   16.050175    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.016651   -0.011530   16.041967    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.000911   -0.013842   18.026976    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.007731    2.005074   18.010808    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.994269    4.003681    9.994969    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.997931    5.996019    9.991820    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.992841    5.981221   11.993591    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.017183    4.010519   11.999934    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987218    4.025078   14.024450    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.020248    5.990312   14.041313    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000308    5.993286   16.042527    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004085    4.022011   16.025590    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.987177    4.023563   18.011435    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993904    6.016999   17.997338    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.004474    0.012511    9.949526    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.978463    2.012843   10.005536    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.009413    2.032857   12.010093    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.961015    0.016230   12.004756    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999702   -0.000549   14.014260    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.943030    2.032297   14.000584    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.986351    2.017224   16.025474    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.949427   -0.016388   16.047429    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.987496    0.000234   18.012254    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.969169    2.017390   18.024415    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.989079    4.002178   10.020474    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.977613    6.004525    9.948749    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.996110    5.989371   12.022618    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.962377    3.994863   12.009356    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999276    4.010877   14.015163    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.955267    5.989295   14.014888    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.987314    6.004656   16.024768    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.972560    4.022365   16.023894    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000473    4.010827   17.997882    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982212    6.003968   18.011125    ( 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 08:43:29  -129.327094  -1.30
iter:   2 08:44:24  -196.513899  -0.81  -1.63
iter:   3 08:45:19  -122.835402  -1.50  -1.27
iter:   4 08:46:17  -115.495769  -1.93  -1.85
iter:   5 08:47:13  -115.003089  -2.74  -2.28
iter:   6 08:48:07  -115.037054  -2.76  -2.40
iter:   7 08:49:01  -114.842530c -3.35  -2.33
iter:   8 08:49:56  -114.680501  -3.36  -2.48
iter:   9 08:50:48  -114.649000c -3.83  -2.75
iter:  10 08:51:44  -114.645433c -4.17  -2.95
iter:  11 08:52:39  -114.642283c -4.67  -3.04
iter:  12 08:53:33  -114.648907c -4.75  -3.11
iter:  13 08:54:26  -114.644386c -4.54  -3.09
iter:  14 08:55:20  -114.640810c -4.93  -3.15
iter:  15 08:56:15  -114.640916c -5.26  -3.42
iter:  16 08:57:10  -114.640248c -5.04  -3.49
iter:  17 08:58:03  -114.640320c -5.16  -3.64
iter:  18 08:58:55  -114.639185c -6.01  -3.63
iter:  19 08:59:49  -114.639695c -5.80  -3.71
iter:  20 09:00:43  -114.638903c -5.80  -3.75
iter:  21 09:01:37  -114.638949c -6.27  -3.94
iter:  22 09:02:31  -114.638899c -6.62  -4.13c
iter:  23 09:03:26  -114.638896c -6.48  -4.20c
iter:  24 09:04:21  -114.639141c -7.00  -4.31c
iter:  25 09:05:15  -114.638962c -6.96  -4.33c
iter:  26 09:06:09  -114.639026c -7.05  -4.51c
iter:  27 09:07:03  -114.638977c -7.56c -4.58c

Converged after 27 iterations.

Dipole moment: (-6.687433, 0.947051, 0.042846) |e|*Ang

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

Kinetic:       -182.754295
Potential:      +15.178700
External:        +0.000000
XC:             +57.021226
Entropy (-ST):   -2.172571
Local:           -2.998322
--------------------------
Free energy:   -115.725262
Extrapolated:  -114.638977

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47638    1.42484
  0   299     -0.45343    1.32647
  0   300     -0.40537    1.09821
  0   301     -0.38848    1.01411

  1   298     -0.43437    1.23884
  1   299     -0.41064    1.12423
  1   300     -0.38260    0.98472
  1   301     -0.33885    0.77012


Fermi level: -0.38566

No gap

Forces in eV/Ang:
  0 Pd   -0.01622   -0.00217   -0.00665
  1 Pd    0.05986    0.08322   -0.05606
  2 Au    0.10734   -0.08439    0.13950
  3 Au   -0.03693    0.03189   -0.01710
  4 Au    0.00199    0.07062    0.05358
  5 Pd   -0.02742    0.00744    0.01050
  6 Au   -0.06490   -0.09662   -0.04433
  7 Pd   -0.00517    0.01932   -0.00147
  8 Pd    0.04441   -0.05496    0.00034
  9 Pd    0.11675    0.02110    0.03809
 10 Pd    0.01741    0.00796   -0.15952
 11 Pd    0.06297   -0.08158   -0.05453
 12 Au   -0.03681    0.04835   -0.02943
 13 Pd    0.02880   -0.02876    0.04288
 14 Pd    0.00631   -0.02045    0.06227
 15 Pd    0.02712   -0.01433    0.05986
 16 Pd   -0.02055    0.00776    0.03472
 17 Pd    0.05589    0.01602    0.06572
 18 Pd   -0.00395    0.09569    0.08861
 19 Pd    0.03567   -0.02759   -0.01370
 20 Au    0.03094    0.02896   -0.27521
 21 Pd   -0.08364    0.05670   -0.07727
 22 Pd   -0.03989   -0.01786   -0.06266
 23 Pd   -0.02247   -0.08102   -0.03363
 24 Pd    0.00385   -0.01320    0.04028
 25 Pd    0.02801   -0.01123    0.16320
 26 Pd    0.01386    0.03547    0.04434
 27 Au    0.07326    0.06471    0.00445
 28 Pd   -0.08341   -0.00499    0.08900
 29 Pd   -0.08481    0.06836    0.02234
 30 Pd   -0.03533   -0.03048    0.01548
 31 Au   -0.04612   -0.05327   -0.21188
 32 Pd    0.06075    0.01763   -0.07199
 33 Pd   -0.04712    0.09993   -0.05798
 34 Pd   -0.00610    0.01651    0.11888
 35 Pd   -0.03414   -0.02241    0.02272
 36 Pd   -0.00824   -0.05661    0.04649
 37 Pd   -0.03757   -0.00440    0.01497
 38 Pd    0.00379    0.00962   -0.03372
 39 Pd   -0.03037   -0.10047    0.03323

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.979965    0.008009    9.974873    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.006920    2.036143    9.985992    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.980381    2.035556   11.982323    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.025377    0.004447   11.989590    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988159   -0.011849   14.037779    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.037857    2.036567   14.027868    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.000806    2.033192   16.050033    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.019189   -0.011036   16.045248    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.007301   -0.021498   18.027707    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.021941    2.007251   18.013356    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996919    4.003554    9.977458    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005150    5.984683    9.984968    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.989577    5.981615   11.988895    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.023378    4.007433   12.003721    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987751    4.024822   14.032841    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.026677    5.985309   14.051710    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999761    5.991013   16.049703    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.011382    4.025192   16.033767    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986621    4.035361   18.019400    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.997702    6.014175   17.992613    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.008460    0.017245    9.913711    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.969059    2.019819    9.998123    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.006585    2.034647   12.004103    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.955728    0.009855   12.001114    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.000188   -0.002016   14.018962    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.940658    2.034711   14.016427    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.986104    2.022546   16.031379    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.952690   -0.011755   16.052067    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.977135   -0.000261   18.020369    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.958395    2.026206   18.027125    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.984005    3.997792   10.024853    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.972054    5.997318    9.919513    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.002122    5.987615   12.017322    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.954670    4.003261   12.003761    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998656    4.012618   14.028283    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.947976    5.983304   14.017822    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.984864    5.997114   16.030804    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.967227    4.023439   16.026487    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.001056    4.011834   17.991118    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.978933    5.991705   18.013203    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:08:25  -118.238815  -2.23
iter:   2 09:09:18  -149.344758  -1.37  -1.93
iter:   3 09:10:14  -118.164804  -2.01  -1.47
iter:   4 09:11:08  -114.881095  -2.44  -2.05
iter:   5 09:12:03  -114.719463  -3.23  -2.60
iter:   6 09:12:56  -114.695182c -3.72  -2.84
iter:   7 09:13:50  -114.690667c -4.22  -2.97
iter:   8 09:14:43  -114.678679c -4.75  -3.01
iter:   9 09:15:36  -114.676382c -4.62  -3.19
iter:  10 09:16:30  -114.673771c -4.97  -3.30
iter:  11 09:17:24  -114.673235c -5.48  -3.44
iter:  12 09:18:19  -114.672458c -5.15  -3.53
iter:  13 09:19:12  -114.673481c -5.86  -3.73
iter:  14 09:20:06  -114.672410c -5.98  -3.73
iter:  15 09:21:00  -114.671866c -5.78  -3.78
iter:  16 09:21:53  -114.672022c -6.33  -4.05c
iter:  17 09:22:45  -114.671867c -6.60  -4.25c
iter:  18 09:23:39  -114.671902c -6.74  -4.29c
iter:  19 09:24:32  -114.671943c -6.94  -4.48c
iter:  20 09:25:24  -114.671828c -7.09  -4.57c
iter:  21 09:26:16  -114.671870c -7.54c -4.47c

Converged after 21 iterations.

Dipole moment: (-7.314670, 0.801913, 0.047513) |e|*Ang

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

Kinetic:       -186.516860
Potential:      +18.335639
External:        +0.000000
XC:             +57.579660
Entropy (-ST):   -2.172650
Local:           -2.983984
--------------------------
Free energy:   -115.758194
Extrapolated:  -114.671870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47685    1.42103
  0   299     -0.45260    1.31645
  0   300     -0.40640    1.09641
  0   301     -0.38813    1.00535

  1   298     -0.43759    1.24740
  1   299     -0.41127    1.12045
  1   300     -0.38563    0.99287
  1   301     -0.34034    0.77058


Fermi level: -0.38706

No gap

Forces in eV/Ang:
  0 Pd   -0.01686    0.00439    0.01960
  1 Pd    0.01393    0.02859   -0.04144
  2 Au   -0.03235    0.00129    0.02085
  3 Au    0.02640   -0.04347   -0.05505
  4 Au    0.00492   -0.03641   -0.02139
  5 Pd   -0.00816   -0.01470    0.03123
  6 Au    0.01130    0.00777    0.07999
  7 Pd   -0.00546    0.02864   -0.01760
  8 Pd    0.02380   -0.02104    0.00342
  9 Pd    0.02863    0.02523    0.02178
 10 Pd    0.00415   -0.01861   -0.05242
 11 Pd    0.04683   -0.02732   -0.01106
 12 Au   -0.01273    0.02982   -0.02032
 13 Pd   -0.04111    0.02692    0.04683
 14 Pd   -0.00190    0.00721    0.01363
 15 Pd   -0.03356    0.03964   -0.02697
 16 Pd   -0.03188    0.02256   -0.01883
 17 Pd   -0.05946   -0.05419    0.04854
 18 Pd    0.00614    0.00777    0.04395
 19 Pd    0.02839   -0.01493    0.03788
 20 Au   -0.00888    0.00204   -0.14522
 21 Pd   -0.00382    0.04053   -0.00591
 22 Pd    0.01664   -0.07336   -0.00146
 23 Pd   -0.01641   -0.03110   -0.05277
 24 Pd   -0.00273   -0.00105    0.01592
 25 Pd    0.00975   -0.00565    0.01471
 26 Pd    0.00820   -0.03713    0.01780
 27 Au   -0.00575   -0.01676    0.06147
 28 Pd   -0.01798   -0.01972    0.05448
 29 Pd   -0.03505    0.03771    0.02428
 30 Pd   -0.01527   -0.00271   -0.04178
 31 Au   -0.01820   -0.02349   -0.13679
 32 Pd    0.00355    0.08035   -0.08111
 33 Pd    0.05069    0.00537   -0.02880
 34 Pd    0.00531   -0.01484    0.02043
 35 Pd    0.02902    0.03247    0.02491
 36 Pd    0.05083    0.06114    0.04163
 37 Pd    0.03955   -0.01302    0.02286
 38 Pd    0.00208    0.01183    0.05566
 39 Pd   -0.03623   -0.02991    0.02800

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.976336    0.009256    9.974946    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.012244    2.045914    9.977044    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.979315    2.035354   11.988198    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.030468    0.000204   11.980095    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988890   -0.015200   14.039377    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.039806    2.037733   14.034019    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.001065    2.033188   16.062231    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.020612   -0.007483   16.045488    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.013912   -0.028353   18.028724    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.032743    2.011594   18.016927    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.998927    4.000675    9.962392    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014849    5.975055    9.980065    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.986619    5.984228   11.983544    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.021662    4.009659   12.011455    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987689    4.026310   14.039014    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.026217    5.987245   14.054073    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.995774    5.992002   16.051538    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.007107    4.019822   16.044343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.987152    4.042225   18.028390    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.003219    6.010940   17.994508    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.009282    0.020187    9.875994    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.964166    2.028703    9.994275    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.008024    2.026810   12.001447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.950197    0.003562   11.992369    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.000065   -0.002836   14.023345    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.939138    2.036226   14.024998    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.986525    2.020452   16.036808    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.951880   -0.012677   16.063782    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.969587   -0.003122   18.030878    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.948279    2.035733   18.031711    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.979246    3.995086   10.022103    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.966903    5.990424    9.885824    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.005141    5.996427   12.004832    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.957140    4.007005   11.997573    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999101    4.011398   14.037061    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.947402    5.983791   14.022654    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.990077    6.001450   16.039463    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.969712    4.022679   16.031050    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.001656    4.013868   17.994517    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.972580    5.981672   18.017414    ( 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 09:27:35  -117.192361  -2.35
iter:   2 09:28:29  -140.855199  -1.51  -2.00
iter:   3 09:29:23  -117.265919  -2.10  -1.54
iter:   4 09:30:18  -114.858284  -2.58  -2.11
iter:   5 09:31:13  -114.724458  -3.35  -2.66
iter:   6 09:32:06  -114.745011c -3.84  -2.90
iter:   7 09:32:59  -114.698943c -4.47  -2.84
iter:   8 09:33:53  -114.696762c -4.56  -3.19
iter:   9 09:34:48  -114.692482c -4.78  -3.21
iter:  10 09:35:41  -114.690948c -5.31  -3.42
iter:  11 09:36:37  -114.690542c -5.47  -3.55
iter:  12 09:37:32  -114.690161c -5.41  -3.72
iter:  13 09:38:26  -114.690878c -5.90  -3.71
iter:  14 09:39:22  -114.690096c -6.26  -3.89
iter:  15 09:40:17  -114.689985c -6.09  -3.88
iter:  16 09:41:13  -114.690057c -6.47  -4.09c
iter:  17 09:42:06  -114.689891c -6.44  -4.16c
iter:  18 09:43:02  -114.689703c -6.65  -4.21c
iter:  19 09:43:57  -114.689640c -7.03  -4.46c
iter:  20 09:44:55  -114.689626c -7.33  -4.72c
iter:  21 09:45:51  -114.689713c -7.70c -4.80c

Converged after 21 iterations.

Dipole moment: (-7.633602, 1.600751, 0.051122) |e|*Ang

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

Kinetic:       -190.382160
Potential:      +21.544122
External:        +0.000000
XC:             +58.228844
Entropy (-ST):   -2.171239
Local:           -2.994899
--------------------------
Free energy:   -115.775332
Extrapolated:  -114.689713

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47849    1.41697
  0   299     -0.45407    1.31126
  0   300     -0.40804    1.09151
  0   301     -0.38856    0.99439

  1   298     -0.44158    1.25382
  1   299     -0.41269    1.11455
  1   300     -0.38899    0.99654
  1   301     -0.34360    0.77356


Fermi level: -0.38968

No gap

Forces in eV/Ang:
  0 Pd   -0.01027    0.00830    0.02318
  1 Pd   -0.02230   -0.01435    0.01327
  2 Au   -0.02106   -0.00175   -0.02707
  3 Au    0.01368    0.00406   -0.05270
  4 Au   -0.01480    0.00479   -0.03291
  5 Pd   -0.02332   -0.03758   -0.00602
  6 Au   -0.00559   -0.01422    0.05553
  7 Pd   -0.01588    0.00090   -0.00087
  8 Pd    0.00968   -0.00640    0.01896
  9 Pd   -0.01205    0.00431    0.04569
 10 Pd    0.00429   -0.00883    0.01891
 11 Pd    0.00105   -0.00083   -0.00343
 12 Au   -0.02220   -0.00338   -0.05024
 13 Pd   -0.02370    0.01284    0.01953
 14 Pd   -0.00675    0.00527   -0.01237
 15 Pd   -0.00347    0.01925   -0.02011
 16 Pd    0.00253    0.01682   -0.00403
 17 Pd   -0.02809    0.00924   -0.00259
 18 Pd    0.00429   -0.01155    0.04196
 19 Pd    0.00446   -0.00252    0.03673
 20 Au   -0.01220    0.00749   -0.05473
 21 Pd    0.02268    0.00924    0.01237
 22 Pd    0.01040   -0.03549    0.01029
 23 Pd   -0.00323   -0.00327   -0.05097
 24 Pd    0.00769   -0.00412   -0.00939
 25 Pd    0.02711   -0.03156   -0.03294
 26 Pd    0.01645   -0.03253    0.00946
 27 Au    0.01039    0.01012    0.04626
 28 Pd    0.01023   -0.00957    0.04795
 29 Pd   -0.00165    0.00085    0.03572
 30 Pd    0.00448    0.00195   -0.02240
 31 Au    0.00982   -0.00994   -0.04945
 32 Pd    0.01892    0.02046   -0.03209
 33 Pd    0.02407    0.00718   -0.00136
 34 Pd    0.00605    0.02274   -0.03769
 35 Pd    0.01389    0.02812   -0.01158
 36 Pd   -0.00566    0.02428   -0.00821
 37 Pd    0.03033   -0.01204    0.01361
 38 Pd   -0.00682    0.01014    0.06793
 39 Pd   -0.00839    0.01113    0.04965

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973470    0.010904    9.977443    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.011886    2.048663    9.975217    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.977647    2.034447   11.987708    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.033926    0.000243   11.969575    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.987071   -0.014599   14.036783    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.037760    2.033739   14.035435    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.999629    2.030353   16.073325    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.019347   -0.006362   16.046124    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.018222   -0.032504   18.031773    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.036569    2.013747   18.024616    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000558    3.998622    9.957818    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.018908    5.970248    9.977019    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.982191    5.984384   11.974267    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.019118    4.011489   12.016890    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986829    4.027457   14.040513    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.026866    5.989432   14.053902    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.995004    5.994093   16.052859    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.003405    4.020262   16.048328    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.987787    4.044624   18.037987    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.005998    6.009221   17.999159    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.008545    0.022909    9.851682    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.964298    2.033646    9.993659    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.009394    2.020222   12.001113    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.947227    0.000352   11.982310    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.001185   -0.003889   14.024077    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.941886    2.032812   14.025516    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.988816    2.016381   16.040666    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.953533   -0.010777   16.074298    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.967081   -0.005305   18.041743    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.943354    2.040035   18.038381    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.977640    3.993811   10.019126    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.965865    5.985861    9.864492    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.009626    6.001208   11.996158    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.959683    4.010426   11.994740    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999949    4.014523   14.036557    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.947759    5.986636   14.022893    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.990216    6.004593   16.041770    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.973590    4.021048   16.034656    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000984    4.015999   18.003531    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.969121    5.978279   18.025741    ( 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 09:47:11  -115.173287  -2.74
iter:   2 09:48:05  -115.560583  -2.57  -2.32
iter:   3 09:48:59  -115.553280  -2.92  -2.32
iter:   4 09:49:53  -114.718676  -3.55  -2.24
iter:   5 09:50:47  -114.705864  -4.60  -3.05
iter:   6 09:51:41  -114.699011c -4.70  -3.20
iter:   7 09:52:36  -114.697429c -4.93  -3.40
iter:   8 09:53:30  -114.696704c -5.47  -3.62
iter:   9 09:54:25  -114.697943c -5.87  -3.72
iter:  10 09:55:21  -114.696911c -5.72  -3.70
iter:  11 09:56:15  -114.697082c -6.18  -3.85
iter:  12 09:57:10  -114.697063c -6.73  -4.07c
iter:  13 09:58:04  -114.696748c -6.13  -4.12c
iter:  14 09:59:01  -114.696754c -6.76  -4.33c
iter:  15 09:59:56  -114.696593c -7.09  -4.42c
iter:  16 10:00:52  -114.696661c -7.34  -4.46c
iter:  17 10:01:47  -114.696603c -7.28  -4.63c
iter:  18 10:02:43  -114.696609c -7.93c -4.75c

Converged after 18 iterations.

Dipole moment: (-7.601799, 1.717473, 0.053882) |e|*Ang

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

Kinetic:       -193.386243
Potential:      +24.039858
External:        +0.000000
XC:             +58.735482
Entropy (-ST):   -2.170651
Local:           -3.000381
--------------------------
Free energy:   -115.781934
Extrapolated:  -114.696609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48115    1.41905
  0   299     -0.45656    1.31272
  0   300     -0.41007    1.09084
  0   301     -0.38891    0.98533

  1   298     -0.44436    1.25667
  1   299     -0.41424    1.11152
  1   300     -0.38980    0.98977
  1   301     -0.34653    0.77719


Fermi level: -0.39185

No gap

Forces in eV/Ang:
  0 Pd   -0.00670    0.00334   -0.00819
  1 Pd   -0.01976   -0.01443    0.01923
  2 Au   -0.00846    0.00973   -0.02063
  3 Au    0.00620   -0.01200   -0.01491
  4 Au   -0.00827   -0.00763   -0.03300
  5 Pd   -0.00808   -0.01329   -0.00332
  6 Au    0.01238    0.00989    0.01842
  7 Pd   -0.00385   -0.00364    0.01477
  8 Pd    0.00546   -0.00516    0.03328
  9 Pd   -0.01931   -0.00262    0.02344
 10 Pd    0.00622   -0.00618    0.02428
 11 Pd   -0.01321    0.00882   -0.00251
 12 Au    0.00117    0.00485   -0.01512
 13 Pd    0.00646    0.00010   -0.00534
 14 Pd   -0.00465   -0.00293   -0.01180
 15 Pd   -0.01079    0.02145   -0.03720
 16 Pd    0.00186    0.00505    0.00633
 17 Pd    0.00495   -0.00429   -0.01989
 18 Pd    0.00361   -0.01114    0.01684
 19 Pd   -0.00569    0.00410    0.02139
 20 Au   -0.00189    0.00515   -0.00389
 21 Pd    0.01392   -0.00431    0.00534
 22 Pd    0.00649    0.01405    0.00397
 23 Pd   -0.00609    0.00232   -0.03901
 24 Pd    0.01105   -0.00250   -0.01527
 25 Pd    0.00674   -0.01103   -0.03093
 26 Pd   -0.00641    0.01073   -0.00344
 27 Au   -0.00359   -0.01316    0.01756
 28 Pd    0.01247   -0.00597    0.01804
 29 Pd    0.00819   -0.00784    0.03799
 30 Pd    0.00599   -0.00680    0.00528
 31 Au    0.00666    0.00164   -0.00908
 32 Pd    0.00579   -0.00384   -0.01724
 33 Pd   -0.00908   -0.00760    0.00770
 34 Pd    0.00874   -0.00663   -0.02893
 35 Pd    0.01126    0.02179   -0.00692
 36 Pd    0.00181   -0.00274   -0.00673
 37 Pd   -0.00453    0.00399    0.00495
 38 Pd   -0.00962    0.00566    0.02164
 39 Pd    0.00428    0.02207    0.02461

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.044    14.044   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     82.067    82.067   1.2% |
Hamiltonian:                                10.944     0.058   0.0% |
 Atomic:                                     2.006     1.162   0.0% |
  XC Correction:                             0.844     0.844   0.0% |
 Calculate atomic Hamiltonians:              5.790     5.790   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.040     0.040   0.0% |
 XC 3D grid:                                 3.049     3.049   0.0% |
LCAO initialization:                        75.068     0.402   0.0% |
 LCAO eigensolver:                           6.933     0.001   0.0% |
  Calculate projections:                     0.065     0.065   0.0% |
  DenseAtomicCorrection:                     0.053     0.053   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.386     0.386   0.0% |
  Potential matrix:                          6.387     6.387   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              66.044    66.044   1.0% |
 Set positions (LCAO WFS):                   1.689     0.405   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.875     0.875   0.0% |
  ST tci:                                    0.317     0.317   0.0% |
  mktci:                                     0.089     0.089   0.0% |
PWDescriptor:                                0.580     0.580   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                6506.652   143.110   2.1% ||
 Davidson:                                5659.929  1195.245  17.8% |------|
  Apply H:                                 466.330   457.477   6.8% |--|
   HMM T:                                    8.852     8.852   0.1% |
  Subspace diag:                           936.086     0.034   0.0% |
   calc_h_matrix:                          646.549   177.046   2.6% ||
    Apply H:                               469.503   459.922   6.8% |--|
     HMM T:                                  9.581     9.581   0.1% |
   diagonalize:                             15.611    15.611   0.2% |
   rotate_psi:                             273.892   273.892   4.1% |-|
  calc. matrices:                         2044.200  1121.105  16.7% |------|
   Apply H:                                923.095   905.132  13.5% |----|
    HMM T:                                  17.963    17.963   0.3% |
  diagonalize:                             463.084   463.084   6.9% |--|
  rotate_psi:                              554.984   554.984   8.3% |--|
 Density:                                  419.005     0.006   0.0% |
  Atomic density matrices:                   1.404     1.404   0.0% |
  Mix:                                     161.701   161.701   2.4% ||
  Multipole moments:                         0.118     0.118   0.0% |
  Pseudo density:                          255.777   255.772   3.8% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              262.806     1.388   0.0% |
  Atomic:                                   53.066    34.349   0.5% |
   XC Correction:                           18.717    18.717   0.3% |
  Calculate atomic Hamiltonians:           137.401   137.401   2.0% ||
  Communicate:                               0.169     0.169   0.0% |
  Poisson:                                   1.063     1.063   0.0% |
  XC 3D grid:                               69.719    69.719   1.0% |
 Orthonormalize:                            21.802     0.002   0.0% |
  calc_s_matrix:                             3.748     3.748   0.1% |
  inverse-cholesky:                          0.370     0.370   0.0% |
  projections:                              11.596    11.596   0.2% |
  rotate_psi_s:                              6.085     6.085   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.081    34.081   0.5% |
-------------------------------------------------------------------
Total:                                              6723.468 100.0%

Memory usage: 1010.37 MiB
Date: Mon Mar 27 10:02:59 2023
