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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 08:51:20 2023
Arch:   x86_64
Pid:    79319
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.52 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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999105    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     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999105    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     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982762    6.016343   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   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 08:53:56  -147.936475
iter:   2 08:54:43  -145.244370  -1.27  -1.21
iter:   3 08:55:33  -147.549968  -1.54  -1.24
iter:   4 08:56:15  -134.751039  -1.43  -1.23
iter:   5 08:57:03  -124.137221  -0.67  -1.31
iter:   6 08:57:46  -121.561919  -1.43  -1.65
iter:   7 08:58:34  -118.102961  -2.13  -1.79
iter:   8 08:59:22  -116.385276  -1.83  -1.82
iter:   9 09:00:05  -116.599587  -2.40  -1.94
iter:  10 09:00:51  -115.050881  -2.38  -1.94
iter:  11 09:01:32  -114.859848  -2.77  -2.13
iter:  12 09:02:20  -114.799783c -3.13  -2.28
iter:  13 09:03:09  -114.599300c -3.35  -2.30
iter:  14 09:03:51  -114.487196  -3.04  -2.43
iter:  15 09:04:40  -114.483372c -3.21  -2.55
iter:  16 09:05:21  -114.385351c -3.70  -2.63
iter:  17 09:06:10  -114.387081c -4.47  -2.93
iter:  18 09:06:59  -114.384176c -4.23  -2.96
iter:  19 09:07:43  -114.383346c -4.80  -3.11
iter:  20 09:08:32  -114.383964c -4.86  -3.16
iter:  21 09:09:23  -114.381921c -5.35  -3.23
iter:  22 09:10:08  -114.383992c -5.27  -3.29
iter:  23 09:10:57  -114.380947c -5.02  -3.28
iter:  24 09:11:42  -114.381718c -5.71  -3.46
iter:  25 09:12:30  -114.379012c -5.10  -3.50
iter:  26 09:13:20  -114.378840c -5.63  -3.65
iter:  27 09:14:04  -114.378836c -6.19  -3.74
iter:  28 09:14:54  -114.378909c -6.24  -3.92
iter:  29 09:15:44  -114.379277c -6.22  -4.03c
iter:  30 09:16:28  -114.379207c -7.22  -4.40c
iter:  31 09:17:18  -114.379285c -7.16  -4.45c
iter:  32 09:18:05  -114.379243c -7.29  -4.50c
iter:  33 09:18:52  -114.379172c -7.78c -4.64c

Converged after 33 iterations.

Dipole moment: (-5.391782, -0.056745, -0.041591) |e|*Ang

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

Kinetic:       -177.853700
Potential:      +11.027668
External:        +0.000000
XC:             +56.470160
Entropy (-ST):   -2.160133
Local:           -2.943233
--------------------------
Free energy:   -115.459238
Extrapolated:  -114.379172

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45917    1.35551
  0   299     -0.43694    1.25484
  0   300     -0.40957    1.12312
  0   301     -0.39797    1.06565

  1   298     -0.43577    1.24939
  1   299     -0.39229    1.03732
  1   300     -0.35930    0.87311
  1   301     -0.34147    0.78656


Fermi level: -0.38482

No gap

Forces in eV/Ang:
  0 Pd   -0.01667   -0.01090    0.24012
  1 Pd    0.01020    0.02070    0.22007
  2 Pd    0.24791   -0.12989   -0.24573
  3 Pd   -0.00916    0.01436   -0.10509
  4 Pd    0.00141   -0.28253   -0.28492
  5 Pd    0.14584    0.14542   -0.28536
  6 Au    0.18823   -0.01588    0.29907
  7 Au   -0.01288    0.01563    0.12329
  8 Pd   -0.05481   -0.05658    0.07798
  9 Pd    0.05088    0.05868    0.07434
 10 Pd    0.13191    0.01214    0.10287
 11 Pd    0.00183   -0.02012    0.24789
 12 Pd    0.11783    0.12133   -0.10612
 13 Pd   -0.00780   -0.01366   -0.11000
 14 Pd    0.40348    0.26883   -0.17544
 15 Pd   -0.12833   -0.13400   -0.32046
 16 Pd    0.15853    0.00737   -0.04222
 17 Pd   -0.15858   -0.01612   -0.02629
 18 Pd    0.20871    0.06354    0.08002
 19 Pd   -0.20627   -0.05902    0.06583
 20 Pd    0.01743   -0.00038    0.23905
 21 Pd   -0.00880   -0.13098    0.06813
 22 Pd   -0.23534   -0.12516   -0.23164
 23 Pd    0.00531   -0.09561   -0.23211
 24 Pd   -0.00370   -0.01350   -0.32197
 25 Au   -0.17821   -0.34494   -0.19711
 26 Pd   -0.13301   -0.17015    0.08443
 27 Pd    0.00507    0.04372    0.09019
 28 Pd    0.06171    0.20142    0.08293
 29 Pd   -0.06202   -0.21043    0.10200
 30 Pd   -0.13283   -0.00008    0.10775
 31 Pd    0.00259    0.12282    0.09791
 32 Pd   -0.11831    0.12207   -0.10975
 33 Au    0.00574    0.15801   -0.32985
 34 Pd   -0.40154    0.01068   -0.18359
 35 Pd    0.12401    0.26250   -0.17803
 36 Au   -0.22631    0.22533   -0.23118
 37 Au    0.22251   -0.04673   -0.03261
 38 Au   -0.30773   -0.30466    0.69792
 39 Au    0.30255    0.30725    0.68953

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986542   -0.001090   10.024012    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994677    2.007518   10.022007    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.013000    1.992458   11.980874    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992741    0.001436   11.994939    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988350   -0.028253   13.982404    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008241    2.019990   13.982360    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.007033    2.003860   16.046250    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.992369    0.001563   16.028671    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982729   -0.005658   18.029588    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998745    2.011316   18.029225    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001400    4.012109   10.010287    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993841    6.014331   10.024789    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999992    6.028476   11.994835    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992877    4.009529   11.994447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.028557    4.037778   13.993351    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980824    6.002943   13.978849    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.004062    6.017080   16.012120    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977800    4.009283   16.013714    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.009080    4.017249   18.029793    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.973030    6.010441   18.028373    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.000848   -0.000038   10.023905    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.981882    1.992350   10.006813    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.975571    1.992932   11.982283    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.983293   -0.009561   11.982237    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.998734   -0.001350   13.978698    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.964941    1.970954   13.991184    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.985803    1.988432   16.024785    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.983269    0.004372   16.025361    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.005275    0.020142   18.030084    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.976560    1.984405   18.031990    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.985822    4.010887   10.010775    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983021    6.028625   10.009791    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.987274    6.028550   11.994473    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.983336    4.026696   11.972462    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.958951    4.011964   13.992537    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.995163    6.042593   13.993092    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.976473    6.038876   15.993225    ( 0.0000,  0.0000,  0.0000)
  37 Au     1.005013    4.006222   16.013082    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.968331    3.980429   18.091582    ( 0.0000,  0.0000,  0.0000)
  39 Au     1.013016    6.047068   18.090743    ( 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   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 09:20:18  -140.194422  -1.24
iter:   2 09:21:12  -249.404979  -0.44  -1.50
iter:   3 09:22:03  -127.125839  -1.26  -1.13
iter:   4 09:22:50  -116.031584  -1.79  -1.79
iter:   5 09:23:42  -115.049514  -2.45  -2.18
iter:   6 09:24:34  -115.113853  -2.85  -2.32
iter:   7 09:25:20  -114.768266  -3.10  -2.30
iter:   8 09:26:12  -114.659228  -3.85  -2.50
iter:   9 09:27:04  -114.616656c -3.44  -2.68
iter:  10 09:27:49  -114.613762c -3.95  -2.92
iter:  11 09:28:39  -114.611422c -4.70  -3.01
iter:  12 09:29:29  -114.607581c -4.42  -3.06
iter:  13 09:30:18  -114.610320c -4.52  -3.24
iter:  14 09:31:11  -114.606549c -5.23  -3.13
iter:  15 09:32:06  -114.603919c -5.22  -3.40
iter:  16 09:32:53  -114.603443c -5.16  -3.56
iter:  17 09:33:45  -114.603384c -5.58  -3.77
iter:  18 09:34:38  -114.603316c -5.81  -3.88
iter:  19 09:35:25  -114.603519c -6.08  -4.03c
iter:  20 09:36:17  -114.602850c -6.14  -4.06c
iter:  21 09:37:10  -114.603221c -6.39  -3.74
iter:  22 09:37:56  -114.603225c -6.94  -4.24c
iter:  23 09:38:47  -114.603240c -6.98  -4.30c
iter:  24 09:39:38  -114.603233c -6.93  -4.38c
iter:  25 09:40:24  -114.603224c -7.25  -4.49c
iter:  26 09:41:15  -114.603262c -7.28  -4.57c
iter:  27 09:42:01  -114.603087c -7.41c -4.77c

Converged after 27 iterations.

Dipole moment: (-6.262349, 0.812277, -0.052633) |e|*Ang

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

Kinetic:       -183.176596
Potential:      +15.439451
External:        +0.000000
XC:             +57.182876
Entropy (-ST):   -2.164762
Local:           -2.966437
--------------------------
Free energy:   -115.685468
Extrapolated:  -114.603087

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45738    1.33304
  0   299     -0.43745    1.24167
  0   300     -0.40612    1.08967
  0   301     -0.39990    1.05876

  1   298     -0.43600    1.23486
  1   299     -0.39557    1.03716
  1   300     -0.36739    0.89663
  1   301     -0.34635    0.79408


Fermi level: -0.38814

No gap

Forces in eV/Ang:
  0 Pd    0.01101   -0.02377    0.04481
  1 Pd    0.00838    0.00571    0.00085
  2 Pd   -0.02407    0.01132    0.00597
  3 Pd   -0.00589   -0.00876   -0.02998
  4 Pd    0.06842    0.03093   -0.04179
  5 Pd   -0.03689   -0.05385   -0.04840
  6 Au   -0.01062   -0.05095   -0.11250
  7 Au   -0.05960    0.02819   -0.07570
  8 Pd    0.02356   -0.01111    0.11220
  9 Pd    0.00779   -0.01383    0.15298
 10 Pd    0.09552    0.02013    0.00692
 11 Pd    0.00061   -0.00352    0.06997
 12 Pd    0.01693    0.00213   -0.12409
 13 Pd   -0.00460    0.00726   -0.13156
 14 Pd   -0.03912   -0.06434   -0.14095
 15 Pd   -0.00201    0.06500   -0.14094
 16 Pd   -0.03013    0.03487    0.01032
 17 Pd    0.08278    0.01382    0.04511
 18 Pd    0.06516    0.06395    0.10567
 19 Pd   -0.04198   -0.03707    0.05842
 20 Pd   -0.01109   -0.01424    0.04742
 21 Pd   -0.00696   -0.06892    0.02782
 22 Pd    0.01221    0.01807   -0.11098
 23 Pd    0.00870   -0.00689   -0.12667
 24 Pd   -0.10533   -0.03386   -0.14955
 25 Au    0.07894    0.08899   -0.11409
 26 Pd   -0.00061    0.07192   -0.00537
 27 Pd    0.03374   -0.05199    0.03683
 28 Pd    0.02637    0.02813    0.08957
 29 Pd   -0.04033   -0.04957    0.05998
 30 Pd   -0.09502    0.01005    0.01416
 31 Pd    0.00212    0.08615   -0.03294
 32 Pd   -0.02245    0.00599   -0.03056
 33 Au    0.00812   -0.05383    0.06601
 34 Pd    0.04498    0.00244   -0.05016
 35 Pd   -0.01353   -0.02196   -0.04498
 36 Au    0.13099   -0.15829    0.14008
 37 Au   -0.14944    0.10754    0.04978
 38 Au    0.00656    0.03448    0.20752
 39 Au   -0.02573   -0.01036    0.24196

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987488   -0.003855   10.032618    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995750    2.008462   10.025502    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.014202    1.991687   11.977730    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991956    0.000702   11.990039    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995847   -0.029240   13.973435    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006465    2.016354   13.972662    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.008781    1.998048   16.038580    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.985658    0.004884   16.022306    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.984456   -0.007747   18.043052    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.000382    2.010711   18.047087    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.013875    4.014496   10.012633    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993936    6.013635   10.036264    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003664    6.030584   11.979638    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992254    4.010111   11.978374    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.030518    4.034903   13.975240    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978621    6.007974   13.958498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.003220    6.021004   16.012596    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.984393    4.010543   16.018236    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.019424    4.025218   18.042574    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.965256    6.005478   18.035774    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999905   -0.001600   10.032780    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.980986    1.982796   10.010905    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.973267    1.992971   11.966579    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.984326   -0.011792   11.964811    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.987169   -0.005258   13.957383    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.970812    1.975346   13.975673    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.983681    1.993661   16.025503    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.987033   -0.000633   16.030779    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.009111    0.026328   18.041152    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.971196    1.975737   18.040119    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.973388    4.011984   10.013987    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983292    6.039935   10.007705    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.982992    6.031091   11.989438    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.984312    4.023257   11.974577    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.957660    4.012396   13.984220    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.995601    6.044250   13.985427    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.987288    6.025064   16.004957    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.992125    4.017249   16.018016    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.964292    3.979488   18.125041    ( 0.0000,  0.0000,  0.0000)
  39 Au     1.014881    6.050684   18.127835    ( 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   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 09:43:19  -125.415862  -1.87
iter:   2 09:44:08  -183.714167  -0.95  -1.70
iter:   3 09:44:59  -121.638155  -1.64  -1.31
iter:   4 09:45:45  -115.268103  -2.14  -1.91
iter:   5 09:46:37  -114.767415  -2.83  -2.39
iter:   6 09:47:29  -114.767709  -3.39  -2.63
iter:   7 09:48:15  -114.679838c -3.80  -2.65
iter:   8 09:49:06  -114.668774c -4.15  -2.86
iter:   9 09:49:57  -114.653874c -4.11  -2.91
iter:  10 09:50:44  -114.649678c -4.45  -3.12
iter:  11 09:51:34  -114.648317c -5.17  -3.23
iter:  12 09:52:26  -114.646253c -4.64  -3.30
iter:  13 09:53:08  -114.645942c -5.49  -3.31
iter:  14 09:53:55  -114.644129c -5.80  -3.61
iter:  15 09:54:42  -114.643426c -5.81  -3.69
iter:  16 09:55:27  -114.642972c -5.87  -3.82
iter:  17 09:56:14  -114.643099c -6.28  -3.96
iter:  18 09:56:56  -114.643554c -6.32  -4.16c
iter:  19 09:57:50  -114.643039c -6.56  -4.25c
iter:  20 09:58:42  -114.643556c -6.69  -4.14c
iter:  21 09:59:29  -114.643413c -7.26  -4.46c
iter:  22 10:00:19  -114.643391c -7.39  -4.64c
iter:  23 10:01:12  -114.643393c -7.59c -4.67c

Converged after 23 iterations.

Dipole moment: (-6.497527, 1.264379, -0.057535) |e|*Ang

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

Kinetic:       -186.513015
Potential:      +18.216900
External:        +0.000000
XC:             +57.716764
Entropy (-ST):   -2.163006
Local:           -2.982539
--------------------------
Free energy:   -115.724896
Extrapolated:  -114.643393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45429    1.31123
  0   299     -0.43804    1.23613
  0   300     -0.40688    1.08468
  0   301     -0.40075    1.05419

  1   298     -0.43507    1.22208
  1   299     -0.39732    1.03706
  1   300     -0.37323    0.91682
  1   301     -0.34913    0.79892


Fermi level: -0.38990

No gap

Forces in eV/Ang:
  0 Pd    0.03847    0.00659   -0.03546
  1 Pd   -0.01584   -0.02633   -0.05808
  2 Pd   -0.02210    0.00986   -0.02019
  3 Pd   -0.01841    0.03003   -0.04968
  4 Pd   -0.02488    0.01766   -0.03615
  5 Pd    0.00213    0.00914   -0.02386
  6 Au   -0.07570    0.08852   -0.00728
  7 Au    0.09317   -0.06025    0.00923
  8 Pd    0.03246    0.01337    0.06385
  9 Pd   -0.02010   -0.02752    0.06131
 10 Pd    0.00677    0.00029   -0.02470
 11 Pd    0.01317    0.02636   -0.03675
 12 Pd   -0.05494   -0.02678   -0.03729
 13 Pd    0.01115   -0.01892   -0.00296
 14 Pd   -0.01894   -0.01532   -0.00024
 15 Pd    0.02693   -0.01095    0.01492
 16 Pd   -0.04109   -0.03191    0.00151
 17 Pd    0.02005    0.00336    0.00208
 18 Pd   -0.00895   -0.00337   -0.00070
 19 Pd    0.01101    0.02059    0.00905
 20 Pd   -0.03662   -0.01867   -0.03539
 21 Pd    0.01029    0.00044   -0.01258
 22 Pd    0.03222    0.03286   -0.01024
 23 Pd    0.00706    0.00304    0.02658
 24 Pd    0.01472   -0.00378    0.01484
 25 Au   -0.00663   -0.01170    0.02265
 26 Pd    0.02511    0.02295   -0.02169
 27 Pd   -0.02419   -0.02316   -0.02339
 28 Pd   -0.02586   -0.01533    0.00598
 29 Pd    0.00939    0.01549   -0.00994
 30 Pd   -0.00484    0.02368   -0.01373
 31 Pd   -0.01099   -0.01320   -0.03479
 32 Pd    0.04878   -0.04949   -0.02581
 33 Au   -0.01246    0.01959   -0.06157
 34 Pd    0.00818   -0.00363   -0.03869
 35 Pd   -0.00580    0.00748   -0.03126
 36 Au    0.00159    0.01969    0.09167
 37 Au    0.01311   -0.00772    0.08519
 38 Au    0.02752    0.02423    0.14144
 39 Au   -0.01885   -0.02809    0.14872

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.992147   -0.003921   10.031532    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994261    2.005753   10.020295    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.012522    1.992329   11.973993    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.989595    0.003969   11.982697    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995162   -0.028080   13.966098    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006496    2.016651   13.966525    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.000979    2.006501   16.036141    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.994392   -0.001043   16.021778    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988572   -0.006932   18.054445    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998651    2.007496   18.059455    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.018535    4.015246   10.010687    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995480    6.016420   10.035875    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998658    6.028368   11.970735    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993338    4.008078   11.973154    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.029742    4.032866   13.969608    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980813    6.007896   13.953661    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998582    6.018489   16.012820    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.988278    4.011261   16.019730    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.021821    4.027269   18.046359    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.963845    6.006285   18.039091    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.995462   -0.004197   10.031777    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.981890    1.979810   10.010785    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.975816    1.996500   11.960378    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.985447   -0.012286   11.962341    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985504   -0.006850   13.952254    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.971382    1.974561   13.973379    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.985678    1.997460   16.023393    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.985353   -0.004652   16.029847    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.007378    0.026774   18.045214    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.970594    1.974573   18.041541    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.968958    4.015021   10.013563    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982114    6.041947   10.003306    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.987113    6.026394   11.984788    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.983175    4.024837   11.967435    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.957398    4.012126   13.976988    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.995317    6.046130   13.979249    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.990134    6.023792   16.018408    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.990360    4.019458   16.029164    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.965649    3.981371   18.152415    ( 0.0000,  0.0000,  0.0000)
  39 Au     1.013879    6.049138   18.157080    ( 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   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:02:25  -117.320193  -2.50
iter:   2 10:03:10  -142.584589  -1.50  -1.99
iter:   3 10:04:02  -117.255869  -2.13  -1.53
iter:   4 10:04:55  -114.789479  -2.59  -2.10
iter:   5 10:05:41  -114.683654  -3.41  -2.70
iter:   6 10:06:32  -114.665008c -3.94  -2.96
iter:   7 10:07:25  -114.666680c -4.59  -3.21
iter:   8 10:08:12  -114.660473c -4.64  -3.18
iter:   9 10:09:03  -114.658569c -5.01  -3.35
iter:  10 10:09:55  -114.657857c -5.59  -3.50
iter:  11 10:10:44  -114.656475c -5.54  -3.58
iter:  12 10:11:33  -114.658043c -5.93  -3.86
iter:  13 10:12:14  -114.656139c -5.84  -3.72
iter:  14 10:13:06  -114.655846c -6.31  -3.85
iter:  15 10:13:58  -114.655708c -6.26  -4.02c
iter:  16 10:14:44  -114.655786c -6.84  -4.26c
iter:  17 10:15:36  -114.655909c -7.05  -4.39c
iter:  18 10:16:28  -114.655828c -7.38  -4.57c
iter:  19 10:17:15  -114.656066c -7.20  -4.51c
iter:  20 10:18:05  -114.655963c -7.68c -4.61c

Converged after 20 iterations.

Dipole moment: (-6.543064, 1.672075, -0.060541) |e|*Ang

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

Kinetic:       -189.633294
Potential:      +20.825658
External:        +0.000000
XC:             +58.222794
Entropy (-ST):   -2.163103
Local:           -2.989569
--------------------------
Free energy:   -115.737514
Extrapolated:  -114.655963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45392    1.29570
  0   299     -0.44138    1.23750
  0   300     -0.41033    1.08666
  0   301     -0.40423    1.05630

  1   298     -0.43837    1.22325
  1   299     -0.40103    1.04035
  1   300     -0.37785    0.92459
  1   301     -0.35326    0.80405


Fermi level: -0.39296

No gap

Forces in eV/Ang:
  0 Pd    0.01178    0.00703   -0.05729
  1 Pd   -0.00728   -0.01104   -0.06287
  2 Pd   -0.01824    0.01749   -0.02048
  3 Pd    0.00643    0.00101   -0.00411
  4 Pd    0.00846    0.00390    0.01811
  5 Pd   -0.00348   -0.00602    0.01844
  6 Au    0.03604   -0.02049    0.02612
  7 Au   -0.02745    0.02987    0.00763
  8 Pd    0.01528    0.01598   -0.01784
  9 Pd   -0.01652   -0.01449   -0.01854
 10 Pd   -0.00415   -0.00591   -0.04290
 11 Pd    0.00702    0.01382   -0.04860
 12 Pd   -0.00832   -0.01641    0.00413
 13 Pd   -0.00922   -0.00404    0.00947
 14 Pd   -0.01953    0.01257    0.01995
 15 Pd    0.01078   -0.01159    0.02341
 16 Pd   -0.02193    0.00227    0.01189
 17 Pd    0.01899   -0.01060    0.01459
 18 Pd   -0.00598   -0.00857   -0.00014
 19 Pd    0.00758    0.01263    0.01057
 20 Pd   -0.01304   -0.00729   -0.04071
 21 Pd    0.00697    0.00190   -0.03325
 22 Pd    0.01925   -0.00214    0.00195
 23 Pd   -0.01120    0.01016    0.00912
 24 Pd    0.01836   -0.00726    0.02093
 25 Au   -0.02645    0.00906    0.02834
 26 Pd   -0.00116    0.02300    0.01646
 27 Pd    0.00240   -0.02224    0.01602
 28 Pd   -0.00876   -0.00396    0.00764
 29 Pd    0.00603    0.00493   -0.00651
 30 Pd    0.00414    0.00906   -0.04893
 31 Pd   -0.00855   -0.00745   -0.05381
 32 Pd    0.01149   -0.00173   -0.01001
 33 Au    0.00775   -0.00666   -0.04199
 34 Pd    0.02644    0.01754    0.02052
 35 Pd   -0.01828   -0.02504    0.01901
 36 Au    0.02479   -0.01879    0.02870
 37 Au   -0.01938    0.02193    0.03808
 38 Au    0.00360   -0.00259    0.07174
 39 Au    0.00203    0.00109    0.07542

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995677   -0.003212   10.024316    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992764    2.003254   10.010293    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.009711    1.994732   11.969356    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.989395    0.005429   11.978702    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.996458   -0.027378   13.964612    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006060    2.015876   13.965536    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.002706    2.006966   16.038303    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.994008    0.000616   16.022256    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.992353   -0.004678   18.057771    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995912    2.004268   18.063371    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.020828    4.014946   10.004491    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.997050    6.019331   10.030275    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.995808    6.025527   11.966520    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992538    4.006726   11.971116    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.027313    4.033699   13.968588    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.982895    6.006554   13.953166    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993854    6.017990   16.014465    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992670    4.010239   16.022526    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.022859    4.027556   18.048788    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.963591    6.007914   18.042377    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.991856   -0.006333   10.026784    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983115    1.978105   10.006696    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.979063    1.997592   11.956870    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.984517   -0.011380   11.961219    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.986481   -0.008722   13.951250    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.968382    1.975415   13.974995    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.986117    2.002245   16.024782    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.985208   -0.009520   16.031969    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.005800    0.026994   18.048672    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.970745    1.974016   18.041877    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.966762    4.017542   10.007271    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.980523    6.042622    9.994376    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.989969    6.024467   11.981133    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.983781    4.024537   11.958825    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.960342    4.014345   13.975986    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.992935    6.043954   13.978535    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.995062    6.020116   16.028324    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.986457    4.023906   16.039081    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.966182    3.981510   18.175895    ( 0.0000,  0.0000,  0.0000)
  39 Au     1.014091    6.049113   18.182044    ( 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   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:19:20  -115.146898  -2.85
iter:   2 10:20:12  -117.815639  -2.43  -2.36
iter:   3 10:20:57  -115.189485  -2.72  -1.99
iter:   4 10:21:46  -114.677679  -3.56  -2.41
iter:   5 10:22:38  -114.668506  -4.20  -3.19
iter:   6 10:23:25  -114.665717c -4.69  -3.28
iter:   7 10:24:14  -114.663028c -5.23  -3.45
iter:   8 10:25:05  -114.662817c -5.46  -3.65
iter:   9 10:25:52  -114.662153c -6.02  -3.73
iter:  10 10:26:42  -114.662443c -5.78  -3.81
iter:  11 10:27:32  -114.662154c -6.39  -4.07c
iter:  12 10:28:19  -114.662242c -6.64  -4.10c
iter:  13 10:29:10  -114.662159c -6.48  -4.19c
iter:  14 10:29:52  -114.662076c -7.09  -4.44c
iter:  15 10:30:43  -114.662356c -7.05  -4.47c
iter:  16 10:31:35  -114.662135c -7.35  -4.38c
iter:  17 10:32:21  -114.662126c -7.46c -4.75c

Converged after 17 iterations.

Dipole moment: (-6.569603, 1.715793, -0.062648) |e|*Ang

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

Kinetic:       -192.853666
Potential:      +23.524645
External:        +0.000000
XC:             +58.743281
Entropy (-ST):   -2.163745
Local:           -2.994514
--------------------------
Free energy:   -115.743998
Extrapolated:  -114.662126

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45462    1.28766
  0   299     -0.44462    1.24114
  0   300     -0.41374    1.09135
  0   301     -0.40715    1.05857

  1   298     -0.44251    1.23118
  1   299     -0.40475    1.04659
  1   300     -0.38188    0.93238
  1   301     -0.35391    0.79536


Fermi level: -0.39542

No gap

Forces in eV/Ang:
  0 Pd   -0.00879   -0.00236   -0.03279
  1 Pd    0.00599    0.00282   -0.03097
  2 Pd   -0.00126   -0.00135   -0.00450
  3 Pd    0.00398   -0.00587    0.01302
  4 Pd   -0.00563   -0.00593    0.01451
  5 Pd    0.00631    0.00667    0.01048
  6 Au    0.00081   -0.00432    0.00113
  7 Au   -0.00063   -0.00708   -0.00591
  8 Pd   -0.00833   -0.00203   -0.02374
  9 Pd    0.00611    0.00624   -0.02046
 10 Pd   -0.00212   -0.00031   -0.04173
 11 Pd   -0.00346   -0.00139   -0.03037
 12 Pd    0.01015    0.01208    0.00573
 13 Pd    0.00019   -0.00294   -0.00069
 14 Pd   -0.01719    0.00409    0.03542
 15 Pd    0.00395   -0.00277    0.02975
 16 Pd    0.00367    0.00501    0.02116
 17 Pd    0.00743    0.00443    0.01844
 18 Pd   -0.00319   -0.00468   -0.00401
 19 Pd    0.00517    0.00622   -0.00383
 20 Pd    0.00512    0.00510   -0.03019
 21 Pd   -0.00208   -0.00333   -0.03996
 22 Pd   -0.01224   -0.00414   -0.00610
 23 Pd    0.00448   -0.00244   -0.01044
 24 Pd    0.00306   -0.00983    0.03366
 25 Au    0.00209    0.01709    0.03586
 26 Pd   -0.00490    0.00450    0.03268
 27 Pd    0.00619   -0.00365    0.02708
 28 Pd   -0.00172    0.00081   -0.00348
 29 Pd    0.00402   -0.00125   -0.00715
 30 Pd    0.00124   -0.00543   -0.04012
 31 Pd    0.00076    0.00318   -0.03630
 32 Pd   -0.00919    0.00917   -0.00567
 33 Au    0.00269   -0.00867   -0.01463
 34 Pd    0.01308    0.00893    0.01758
 35 Pd   -0.00351   -0.01921    0.01446
 36 Au   -0.01640    0.00931    0.01211
 37 Au    0.00870   -0.00805    0.02027
 38 Au   -0.01321   -0.01557    0.02137
 39 Au    0.01503    0.01769    0.02232

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.739    22.739   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     78.733    78.733   1.3% ||
Hamiltonian:                                18.277     0.078   0.0% |
 Atomic:                                     6.915     6.202   0.1% |
  XC Correction:                             0.713     0.713   0.0% |
 Calculate atomic Hamiltonians:              6.351     6.351   0.1% |
 Communicate:                                0.039     0.039   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 4.844     4.844   0.1% |
LCAO initialization:                        78.916     0.421   0.0% |
 LCAO eigensolver:                           6.450     0.002   0.0% |
  Calculate projections:                     0.029     0.029   0.0% |
  DenseAtomicCorrection:                     0.028     0.028   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.274     0.274   0.0% |
  Potential matrix:                          6.069     6.069   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                              70.644    70.644   1.2% |
 Set positions (LCAO WFS):                   1.400     0.246   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.832     0.832   0.0% |
  ST tci:                                    0.248     0.248   0.0% |
  mktci:                                     0.072     0.072   0.0% |
PWDescriptor:                                0.740     0.740   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                5841.530   141.473   2.3% ||
 Davidson:                                4961.583   906.785  14.9% |-----|
  Apply H:                                 502.707   490.551   8.1% |--|
   HMM T:                                   12.156    12.156   0.2% |
  Subspace diag:                           875.835     0.038   0.0% |
   calc_h_matrix:                          654.631   148.818   2.4% ||
    Apply H:                               505.812   492.001   8.1% |--|
     HMM T:                                 13.812    13.812   0.2% |
   diagonalize:                             12.804    12.804   0.2% |
   rotate_psi:                             208.363   208.363   3.4% ||
  calc. matrices:                         1955.691   910.219  15.0% |-----|
   Apply H:                               1045.472  1020.784  16.8% |------|
    HMM T:                                  24.688    24.688   0.4% |
  diagonalize:                             374.761   374.761   6.2% |-|
  rotate_psi:                              345.804   345.804   5.7% |-|
 Density:                                  466.189     0.007   0.0% |
  Atomic density matrices:                   1.299     1.299   0.0% |
  Mix:                                     178.887   178.887   2.9% ||
  Multipole moments:                         0.098     0.098   0.0% |
  Pseudo density:                          285.899   285.893   4.7% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              255.243     1.534   0.0% |
  Atomic:                                   35.380    17.924   0.3% |
   XC Correction:                           17.456    17.456   0.3% |
  Calculate atomic Hamiltonians:           135.922   135.922   2.2% ||
  Communicate:                               2.927     2.927   0.0% |
  Poisson:                                   1.047     1.047   0.0% |
  XC 3D grid:                               78.434    78.434   1.3% ||
 Orthonormalize:                            17.043     0.002   0.0% |
  calc_s_matrix:                             2.633     2.633   0.0% |
  inverse-cholesky:                          0.903     0.903   0.0% |
  projections:                               9.529     9.529   0.2% |
  rotate_psi_s:                              3.974     3.974   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.310    36.310   0.6% |
-------------------------------------------------------------------
Total:                                              6077.280 100.0%

Memory usage: 1010.59 MiB
Date: Mon Mar 27 10:32:38 2023
