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

User:   lacmarco@node032.cluster
Date:   Mon Mar 27 10:40:13 2023
Arch:   x86_64
Pid:    91749
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: -9041063.528220

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: 184.54 MiB
  Calculator: 504.68 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: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 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: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988210    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993658    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988210    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993658    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988210    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993658    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988210    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993658    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988210    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993658    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988210    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993658    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988210    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993658    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988210    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993658    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988210    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993658    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988210    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993658    6.016344   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993658    4.010896   20.027239    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999106    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999106    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999106    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999106    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999106    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999106    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999106    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999106    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999106    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999106    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016344   18.021791    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027239
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:42:26  -152.583340
iter:   2 10:43:14  -142.463606  -1.26  -1.20
iter:   3 10:44:05  -138.186207  -1.57  -1.27
iter:   4 10:44:55  -186.551179  -0.76  -1.30
iter:   5 10:45:45  -134.017978  -0.76  -1.21
iter:   6 10:46:34  -123.301161  -1.73  -1.70
iter:   7 10:47:24  -119.445164  -1.99  -1.79
iter:   8 10:48:15  -118.145065  -1.96  -1.86
iter:   9 10:49:04  -120.553864  -2.40  -2.00
iter:  10 10:49:52  -117.988642  -2.63  -1.93
iter:  11 10:50:42  -117.856274  -3.23  -2.18
iter:  12 10:51:32  -117.765340c -3.35  -2.21
iter:  13 10:52:23  -117.534302  -2.79  -2.31
iter:  14 10:53:10  -117.463283c -3.28  -2.59
iter:  15 10:54:00  -117.447173c -3.82  -2.79
iter:  16 10:54:51  -117.488342c -4.01  -2.85
iter:  17 10:55:39  -117.436147c -4.38  -2.70
iter:  18 10:56:27  -117.429953c -4.11  -2.99
iter:  19 10:57:17  -117.429351c -4.70  -3.20
iter:  20 10:58:07  -117.428975c -5.27  -3.40
iter:  21 10:58:57  -117.428711c -5.41  -3.45
iter:  22 10:59:44  -117.428814c -5.71  -3.59
iter:  23 11:00:34  -117.433474c -5.51  -3.66
iter:  24 11:01:24  -117.428624c -5.78  -3.35
iter:  25 11:02:12  -117.428500c -6.38  -3.93
iter:  26 11:02:59  -117.428467c -6.56  -4.01c
iter:  27 11:03:49  -117.428477c -6.81  -4.10c
iter:  28 11:04:38  -117.428499c -6.80  -4.20c
iter:  29 11:05:29  -117.428604c -7.12  -4.41c
iter:  30 11:06:16  -117.428586c -7.21  -4.47c
iter:  31 11:07:06  -117.428609c -7.99c -4.49c

Converged after 31 iterations.

Dipole moment: (-4.545366, -0.213016, 0.067050) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -190.080300
Potential:      +19.515609
External:        +0.000000
XC:             +57.081797
Entropy (-ST):   -2.223777
Local:           -2.833827
--------------------------
Free energy:   -118.540498
Extrapolated:  -117.428609

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37635    1.48493
  0   304     -0.31673    1.22726
  0   305     -0.30004    1.14677
  0   306     -0.28074    1.05131

  1   303     -0.32033    1.24425
  1   304     -0.29923    1.14282
  1   305     -0.28310    1.06303
  1   306     -0.23451    0.82207


Fermi level: -0.27047

No gap

Forces in eV/Ang:
  0 Pd    0.00054   -0.12247    0.01456
  1 Pd    0.20833   -0.07912    0.06176
  2 Au    0.36519   -0.22753    0.08927
  3 Pd    0.13281    0.02591    0.04372
  4 Pd    0.00876   -0.27094    0.03022
  5 Pd   -0.01002   -0.00253   -0.24586
  6 Pd   -0.16615   -0.04406    0.20530
  7 Au   -0.17216   -0.16400    0.21549
  8 Pd   -0.14662   -0.00108   -0.12050
  9 Pd   -0.10348   -0.10339    0.37502
 10 Au   -0.02562    0.17635   -0.51395
 11 Au    0.12843    0.13412   -0.30048
 12 Pd   -0.15932    0.16085    0.21883
 13 Pd    0.28198   -0.02257    0.11626
 14 Pd    0.02021    0.26806    0.04852
 15 Pd   -0.01757    0.00208   -0.25913
 16 Pd   -0.27003    0.04103    0.05636
 17 Au   -0.16588    0.15983    0.00190
 18 Pd   -0.25411    0.00249    0.06848
 19 Pd    0.00645    0.12639    0.20836
 20 Au    0.01088   -0.01841   -0.54196
 21 Pd    0.00091   -0.00199    0.14124
 22 Au   -0.30615   -0.11243   -0.53315
 23 Pd   -0.26899   -0.00566   -0.08355
 24 Pd   -0.12417   -0.39207   -0.06038
 25 Pd   -0.00854   -0.28065   -0.27915
 26 Au    0.00194    0.01315    0.01051
 27 Au    0.20888   -0.02573    0.26890
 28 Pd    0.10951   -0.22910    0.19201
 29 Pd    0.14640   -0.13138    0.02244
 30 Pd    0.13887   -0.00941   -0.08071
 31 Pd    0.00978   -0.01024    0.14986
 32 Pd   -0.07891    0.08031    0.15726
 33 Pd    0.16049    0.00891    0.07933
 34 Pd   -0.28025    0.38580    0.06520
 35 Pd   -0.00911    0.26870   -0.24032
 36 Pd    0.00401   -0.01225    0.05461
 37 Pd    0.28240    0.04623    0.03650
 38 Pd    0.11516    0.23789    0.31736
 39 Pd    0.23595    0.11839    0.22788
 40 Pd    0.00080    0.00996   -0.22931

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988263   -0.012247   10.001456    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.014491    1.997536   10.006176    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.024729    1.982695   12.014375    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006939    0.002591   12.009820    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989085   -0.027094   14.013918    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992656    2.005195   13.986310    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971594    2.001042   16.036874    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.976441   -0.016400   16.037893    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.973548   -0.000108   18.009742    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.983310    1.995109   18.059293    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.985648    4.028531    9.948605    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.006501    6.029756    9.969952    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972278    6.032428   12.027331    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.021855    4.008638   12.017074    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990231    4.037701   14.015747    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991901    6.016552   13.984983    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.961207    6.020447   16.021979    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.977070    4.026879   16.016533    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.962799    4.011145   18.028640    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994303    6.028982   18.042627    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994746    4.009055   19.973043    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999196   -0.000199   10.014124    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.952147    1.994205    9.946685    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.972206    2.004882   11.997093    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.970345   -0.039207   11.999410    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998252   -0.028065   13.982981    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982956    2.006763   14.011947    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.019994    2.002875   16.043234    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.993713   -0.022910   16.035544    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.013745   -0.013138   18.024036    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.996649    2.004507   18.013720    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000084    4.009872   10.014986    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974871    6.024375   10.015726    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.015155    6.017235   12.013381    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.954737    4.049476   12.011968    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998195    4.037766   13.986864    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983163    6.015119   14.016357    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.027346    6.020966   16.019993    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994278    4.034685   16.048079    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.022701    4.022735   18.044580    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982842    6.017339   17.998860    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027239
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:08:49  -125.272702  -1.47
iter:   2 11:10:01  -169.738134  -1.10  -1.77
iter:   3 11:11:16  -122.290910  -1.66  -1.38
iter:   4 11:12:18  -118.261401  -2.10  -1.94
iter:   5 11:13:07  -118.073018  -3.05  -2.35
iter:   6 11:13:54  -118.064666c -2.97  -2.40
iter:   7 11:14:34  -117.673229  -3.31  -2.31
iter:   8 11:15:15  -117.646939  -3.55  -2.73
iter:   9 11:16:09  -117.638946c -3.86  -2.86
iter:  10 11:17:08  -117.635956c -4.34  -2.98
iter:  11 11:18:04  -117.632917c -4.94  -3.04
iter:  12 11:19:00  -117.635323c -4.47  -3.11
iter:  13 11:19:56  -117.636836c -4.82  -3.18
iter:  14 11:20:53  -117.631135c -4.89  -3.13
iter:  15 11:21:50  -117.630677c -5.23  -3.41
iter:  16 11:22:46  -117.629805c -5.28  -3.58
iter:  17 11:23:43  -117.629770c -5.68  -3.78
iter:  18 11:24:40  -117.629511c -5.92  -3.84
iter:  19 11:25:31  -117.629709c -6.06  -3.93
iter:  20 11:26:26  -117.629455c -6.39  -4.03c
iter:  21 11:27:19  -117.629417c -6.29  -3.92
iter:  22 11:28:12  -117.629403c -6.78  -4.38c
iter:  23 11:29:06  -117.629376c -7.10  -4.46c
iter:  24 11:30:00  -117.629409c -7.14  -4.52c
iter:  25 11:30:55  -117.629410c -7.27  -4.63c
iter:  26 11:31:49  -117.629503c -7.63c -4.78c

Converged after 26 iterations.

Dipole moment: (-4.307850, 6.987203, 0.072048) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -195.898963
Potential:      +24.448879
External:        +0.000000
XC:             +57.792782
Entropy (-ST):   -2.231748
Local:           -2.856326
--------------------------
Free energy:   -118.745377
Extrapolated:  -117.629503

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38093    1.49041
  0   304     -0.32210    1.23777
  0   305     -0.30207    1.14130
  0   306     -0.28475    1.05563

  1   303     -0.32628    1.25742
  1   304     -0.30204    1.14117
  1   305     -0.28693    1.06647
  1   306     -0.23476    0.80814


Fermi level: -0.27362

No gap

Forces in eV/Ang:
  0 Pd   -0.01938   -0.04874    0.02364
  1 Pd    0.06235   -0.00656   -0.02307
  2 Au   -0.20053    0.09459   -0.18408
  3 Pd    0.06075   -0.14912   -0.04592
  4 Pd   -0.02127   -0.04764    0.07374
  5 Pd    0.09611   -0.03009    0.22262
  6 Pd    0.00931    0.00310   -0.00648
  7 Au    0.06630    0.01555    0.00668
  8 Pd   -0.09860   -0.02069    0.04756
  9 Pd   -0.02790   -0.12107    0.08636
 10 Au   -0.03494    0.01452   -0.08777
 11 Au    0.04539    0.03287   -0.08722
 12 Pd    0.06460   -0.05310   -0.07349
 13 Pd   -0.06513    0.12202   -0.13706
 14 Pd   -0.05175    0.02717   -0.04156
 15 Pd    0.01031    0.03378   -0.03413
 16 Pd   -0.00263   -0.00806    0.04303
 17 Au    0.06054   -0.00722    0.08309
 18 Pd   -0.13818    0.02580    0.06368
 19 Pd    0.00130    0.09891    0.07957
 20 Au   -0.00674    0.00643   -0.26295
 21 Pd   -0.00952   -0.03655    0.04013
 22 Au   -0.00951   -0.00885   -0.10255
 23 Pd    0.10396   -0.02890   -0.00157
 24 Pd    0.00303    0.08979   -0.03938
 25 Pd   -0.01812   -0.00828    0.05636
 26 Au   -0.00787    0.01225   -0.07696
 27 Au   -0.09136    0.01981    0.00052
 28 Pd   -0.01656    0.00630   -0.04981
 29 Pd    0.07500   -0.08215    0.05162
 30 Pd    0.08248   -0.02271    0.05731
 31 Pd   -0.00398    0.03341    0.04520
 32 Pd   -0.03603    0.02579   -0.00561
 33 Pd   -0.07566    0.02734   -0.07675
 34 Pd    0.10027   -0.10061   -0.09259
 35 Pd    0.01207    0.01177    0.12132
 36 Pd   -0.00536   -0.00849    0.10074
 37 Pd   -0.02906   -0.00534   -0.01211
 38 Pd   -0.01137   -0.00496    0.02735
 39 Pd    0.13287    0.06874    0.07112
 40 Pd    0.00264    0.02836    0.05523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986302   -0.019095   10.004084    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.024048    1.995646   10.004787    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.009997    1.988790   11.997048    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.015166   -0.012162   12.005830    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987059   -0.036125   14.021879    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.002268    2.002098   14.005131    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.969971    2.000676   16.039389    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.980517   -0.017356   16.041903    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.961261   -0.002228   18.012711    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.978874    1.981206   18.073867    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.981701    4.032733    9.931739    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.013099    6.035170    9.956443    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976379    6.029519   12.023247    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.019597    4.020689   12.004943    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.985285    4.044607   14.012274    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992676    6.020017   13.977508    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.956764    6.020263   16.027224    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.980657    4.028616   16.025006    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.944828    4.013805   18.036169    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994535    6.040988   18.053935    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994229    4.009424   19.937942    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998243   -0.003944   10.020386    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.946447    1.991568    9.928020    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.978612    2.001858   11.995642    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.968733   -0.036145   11.994475    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996279   -0.033246   13.984392    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982186    2.008211   14.004288    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.013939    2.004491   16.047445    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.993724   -0.025812   16.033451    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.023631   -0.023518   18.029629    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.007178    2.002054   18.018296    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999830    4.013109   10.021897    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969989    6.028237   10.017587    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.009948    6.020151   12.006808    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.960593    4.045217   12.003567    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999280    4.043117   13.995477    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982680    6.014066   14.027439    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.028760    6.021139   16.019327    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994902    4.037859   16.055765    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.039852    4.031551   18.055331    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983123    6.020375   18.000927    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027239
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:33:12  -119.372827  -2.30
iter:   2 11:34:06  -135.391308  -1.70  -2.09
iter:   3 11:35:00  -119.000822  -2.20  -1.64
iter:   4 11:35:55  -117.760428  -2.79  -2.22
iter:   5 11:36:48  -117.703281  -3.53  -2.78
iter:   6 11:37:42  -117.714229c -4.11  -2.87
iter:   7 11:38:35  -117.676044c -4.44  -2.89
iter:   8 11:39:29  -117.673323c -4.69  -3.23
iter:   9 11:40:22  -117.671492c -4.79  -3.29
iter:  10 11:41:11  -117.671351c -5.34  -3.46
iter:  11 11:41:49  -117.670886c -5.73  -3.54
iter:  12 11:42:28  -117.671158c -5.46  -3.59
iter:  13 11:43:06  -117.670967c -5.74  -3.76
iter:  14 11:43:44  -117.671200c -6.31  -3.92
iter:  15 11:44:23  -117.670727c -6.02  -3.86
iter:  16 11:45:01  -117.670572c -6.47  -4.13c
iter:  17 11:45:39  -117.670571c -6.80  -4.24c
iter:  18 11:46:17  -117.670483c -6.68  -4.29c
iter:  19 11:46:55  -117.670522c -6.92  -4.38c
iter:  20 11:47:34  -117.670486c -7.47c -4.67c

Converged after 20 iterations.

Dipole moment: (-4.104519, 9.406695, 0.069695) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -197.966280
Potential:      +26.127597
External:        +0.000000
XC:             +58.143327
Entropy (-ST):   -2.230048
Local:           -2.860106
--------------------------
Free energy:   -118.785510
Extrapolated:  -117.670486

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38431    1.48938
  0   304     -0.32392    1.22920
  0   305     -0.30445    1.13513
  0   306     -0.28816    1.05444

  1   303     -0.33123    1.26348
  1   304     -0.30590    1.14224
  1   305     -0.28977    1.06247
  1   306     -0.23668    0.79985


Fermi level: -0.27726

No gap

Forces in eV/Ang:
  0 Pd   -0.00597   -0.02376    0.01426
  1 Pd    0.01559   -0.00419    0.01976
  2 Au    0.01830    0.02595   -0.04480
  3 Pd   -0.06376    0.04174    0.00717
  4 Pd    0.00399    0.05234   -0.02765
  5 Pd   -0.04313    0.00669   -0.01186
  6 Pd    0.02468    0.02236   -0.02303
  7 Au    0.02153   -0.01278    0.04191
  8 Pd   -0.05057   -0.02250    0.04599
  9 Pd   -0.01344   -0.11839   -0.00278
 10 Au   -0.01046    0.01321   -0.06958
 11 Au   -0.00495   -0.00349   -0.10863
 12 Pd    0.01214   -0.03207   -0.07022
 13 Pd   -0.07287   -0.01854   -0.04955
 14 Pd    0.01892   -0.04017   -0.01291
 15 Pd   -0.00544   -0.02037    0.05311
 16 Pd    0.08036   -0.02783    0.05294
 17 Au   -0.00607    0.02090    0.12510
 18 Pd   -0.07024    0.02338    0.01682
 19 Pd   -0.00986    0.09247    0.00188
 20 Au   -0.01298    0.01023   -0.09938
 21 Pd    0.00989   -0.00755   -0.02032
 22 Au   -0.00398   -0.00171   -0.09027
 23 Pd    0.02665    0.01543    0.03618
 24 Pd    0.03227    0.05006    0.01798
 25 Pd    0.02458    0.02293    0.05113
 26 Au   -0.00484    0.00222    0.01109
 27 Au    0.01257    0.01241    0.06874
 28 Pd   -0.04950    0.07539   -0.04496
 29 Pd    0.06052   -0.03024    0.03713
 30 Pd    0.00984   -0.03223    0.03451
 31 Pd    0.01022    0.01701    0.01213
 32 Pd   -0.01851    0.00810   -0.01617
 33 Pd    0.01619   -0.03131    0.00094
 34 Pd    0.04631   -0.04254   -0.05256
 35 Pd    0.00701   -0.01219    0.03341
 36 Pd   -0.01753   -0.01097   -0.02569
 37 Pd   -0.06493   -0.00906    0.02681
 38 Pd   -0.02275   -0.07101   -0.01800
 39 Pd    0.09908    0.02631    0.01032
 40 Pd    0.00170    0.03674    0.09062

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.984553   -0.026313   10.007368    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.031941    1.993716   10.007172    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.007550    1.993935   11.983169    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.011164   -0.013372   12.005152    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.986684   -0.034861   14.022087    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.000923    2.001515   14.011098    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971606    2.003297   16.038630    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.984412   -0.020499   16.050776    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.947646   -0.006316   18.019712    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.974326    1.957818   18.082610    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.978240    4.037556    9.911232    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.016316    6.038052    9.933441    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979079    6.024678   12.012974    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.010197    4.023790   11.993055    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.985617    4.043969   14.009132    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992205    6.018906   13.979689    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.964050    6.016614   16.037276    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.980590    4.033215   16.046131    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.925197    4.018279   18.042457    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993338    6.060066   18.060794    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992274    4.010889   19.904492    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999142   -0.006775   10.021420    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.941420    1.989428    9.903721    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.983763    2.002485   11.999402    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971651   -0.030106   11.994221    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998640   -0.034208   13.990435    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.981169    2.009282   14.002200    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.013961    2.006808   16.060379    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.987607   -0.018232   16.027422    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.037453   -0.033360   18.037495    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.014352    1.996431   18.024726    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.001160    4.016917   10.027716    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.964678    6.031650   10.017175    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.010590    6.017325   12.004250    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.968098    4.039597   11.992757    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.000703    4.045556   14.002771    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.980081    6.011996   14.029546    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.022202    6.020251   16.022875    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.992760    4.031059   16.058808    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.062921    4.040035   18.063187    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983494    6.026894   18.012958    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027239
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:48:32  -118.521627  -2.38
iter:   2 11:49:11  -123.042889  -2.19  -2.23
iter:   3 11:49:50  -118.435410  -2.48  -1.92
iter:   4 11:50:28  -117.747098  -3.32  -2.33
iter:   5 11:51:08  -117.712389  -3.88  -2.91
iter:   6 11:51:47  -117.701819c -4.57  -2.96
iter:   7 11:52:26  -117.697956c -4.59  -3.23
iter:   8 11:53:05  -117.696810c -4.89  -3.34
iter:   9 11:53:43  -117.696876c -5.38  -3.54
iter:  10 11:54:22  -117.697435c -5.61  -3.55
iter:  11 11:55:00  -117.696893c -5.52  -3.62
iter:  12 11:55:39  -117.696500c -5.93  -3.83
iter:  13 11:56:17  -117.696920c -6.29  -4.02c
iter:  14 11:56:55  -117.696285c -6.14  -3.84
iter:  15 11:57:34  -117.696256c -6.66  -4.27c
iter:  16 11:58:12  -117.696239c -6.90  -4.38c
iter:  17 11:58:50  -117.696288c -7.29  -4.49c
iter:  18 11:59:28  -117.696261c -7.15  -4.51c
iter:  19 12:00:07  -117.696251c -7.61c -4.72c

Converged after 19 iterations.

Dipole moment: (-3.757088, 10.043572, 0.067270) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -200.766714
Potential:      +28.426302
External:        +0.000000
XC:             +58.616951
Entropy (-ST):   -2.226359
Local:           -2.859610
--------------------------
Free energy:   -118.809430
Extrapolated:  -117.696251

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38987    1.48965
  0   304     -0.32845    1.22462
  0   305     -0.30949    1.13291
  0   306     -0.29337    1.05304

  1   303     -0.33701    1.26483
  1   304     -0.31242    1.14725
  1   305     -0.29379    1.05512
  1   306     -0.24208    0.79941


Fermi level: -0.28275

No gap

Forces in eV/Ang:
  0 Pd   -0.00356    0.00331   -0.01709
  1 Pd    0.00196   -0.00015    0.00419
  2 Au    0.02741    0.00745   -0.00170
  3 Pd   -0.02612    0.02771    0.01585
  4 Pd    0.01178    0.02289   -0.02541
  5 Pd   -0.02926    0.03693   -0.03316
  6 Pd    0.03254    0.00141   -0.00076
  7 Au   -0.01860    0.03083   -0.01163
  8 Pd   -0.02601   -0.00729    0.01518
  9 Pd   -0.00864   -0.06486   -0.02682
 10 Au   -0.00020   -0.00277   -0.05677
 11 Au   -0.00593   -0.00972   -0.05124
 12 Pd    0.00064   -0.01101   -0.02099
 13 Pd   -0.01488   -0.02125    0.00339
 14 Pd    0.03588   -0.02345    0.02177
 15 Pd   -0.01529   -0.02951    0.03678
 16 Pd   -0.01768    0.01061   -0.00486
 17 Au   -0.00317   -0.03932    0.08547
 18 Pd   -0.01984   -0.00018    0.00043
 19 Pd   -0.00224    0.04713    0.01576
 20 Au   -0.00684    0.00292   -0.00393
 21 Pd    0.00581    0.00686   -0.01207
 22 Au    0.00667   -0.00167   -0.03739
 23 Pd   -0.00934    0.02020    0.02135
 24 Pd    0.01709    0.01757    0.01572
 25 Pd   -0.00999    0.02517    0.00737
 26 Au    0.01056    0.01984    0.01912
 27 Au   -0.02208    0.01374    0.04703
 28 Pd    0.01042   -0.00459   -0.01650
 29 Pd    0.03780    0.00945    0.03560
 30 Pd   -0.01089   -0.03044    0.03595
 31 Pd    0.00318   -0.00287   -0.01527
 32 Pd   -0.00533    0.00436   -0.02400
 33 Pd   -0.00836   -0.01128    0.03155
 34 Pd    0.01512   -0.02147   -0.01156
 35 Pd   -0.03446   -0.03432   -0.01562
 36 Pd    0.02986   -0.01276   -0.03209
 37 Pd    0.00728   -0.01161    0.03558
 38 Pd    0.00647    0.00184   -0.03489
 39 Pd    0.03333    0.00065    0.00158
 40 Pd    0.01090    0.02969    0.02893

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.983173   -0.029236   10.006352    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.036421    1.992750   10.008104    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.007797    1.997519   11.975659    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.008294   -0.012945   12.006387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987828   -0.033392   14.020278    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.998511    2.005944   14.011882    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976213    2.004063   16.038982    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.983558   -0.017203   16.052363    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.937725   -0.008856   18.024240    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.970919    1.939550   18.084390    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.976457    4.039396    9.893993    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.017796    6.038652    9.917196    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.980671    6.021326   12.006594    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005340    4.024174   11.987924    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989738    4.042115   14.010697    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.990070    6.015182   13.983714    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.962279    6.017176   16.040315    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.980821    4.029249   16.065518    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.913326    4.019974   18.045796    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992770    6.074311   18.067357    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.990695    4.011749   19.887485    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999990   -0.007338   10.021404    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.939690    1.988014    9.887873    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.985006    2.004856   12.003038    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.974409   -0.025601   11.995285    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997384   -0.032145   13.993187    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982246    2.012700   14.002723    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.009608    2.009692   16.071417    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.987592   -0.017707   16.023180    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.048581   -0.036851   18.045795    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.016996    1.990128   18.032436    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.001900    4.018178   10.028609    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.961463    6.034022   10.014142    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.008508    6.015642   12.006695    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.973295    4.034378   11.986562    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996393    4.042597   14.004161    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983565    6.009418   14.027963    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.022023    6.018433   16.028714    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.993331    4.030405   16.056457    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.077397    4.044271   18.067874    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.985201    6.033445   18.020470    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027239
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:01:05  -118.017556  -2.75
iter:   2 12:01:53  -120.917001  -2.52  -2.44
iter:   3 12:02:50  -117.943162  -2.82  -2.01
iter:   4 12:03:48  -117.715302  -3.68  -2.57
iter:   5 12:04:46  -117.713216c -4.32  -3.23
iter:   6 12:05:43  -117.707732c -4.91  -3.13
iter:   7 12:06:41  -117.705837c -4.95  -3.45
iter:   8 12:07:39  -117.705567c -5.39  -3.57
iter:   9 12:08:36  -117.705809c -5.60  -3.73
iter:  10 12:09:34  -117.706600c -5.89  -3.87
iter:  11 12:10:32  -117.705708c -6.18  -3.72
iter:  12 12:11:29  -117.705706c -6.53  -4.03c
iter:  13 12:12:27  -117.705319c -6.24  -4.02c
iter:  14 12:13:25  -117.705362c -6.92  -4.42c
iter:  15 12:14:23  -117.705329c -7.13  -4.45c
iter:  16 12:15:21  -117.705356c -7.34  -4.54c
iter:  17 12:16:19  -117.705409c -7.69c -4.64c

Converged after 17 iterations.

Dipole moment: (-3.466081, 9.910820, 0.066378) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -203.124030
Potential:      +30.378750
External:        +0.000000
XC:             +59.019823
Entropy (-ST):   -2.223462
Local:           -2.868221
--------------------------
Free energy:   -118.817140
Extrapolated:  -117.705409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39408    1.48794
  0   304     -0.33366    1.22722
  0   305     -0.31473    1.13579
  0   306     -0.29818    1.05383

  1   303     -0.34199    1.26634
  1   304     -0.31852    1.15433
  1   305     -0.29794    1.05261
  1   306     -0.24656    0.79857


Fermi level: -0.28741

No gap

Forces in eV/Ang:
  0 Pd    0.00367    0.01361   -0.02786
  1 Pd   -0.00413   -0.00002   -0.01356
  2 Au    0.01534   -0.00335    0.00559
  3 Pd   -0.00400    0.00468    0.00041
  4 Pd    0.00990    0.01437   -0.02837
  5 Pd   -0.01387    0.02261   -0.03300
  6 Pd   -0.01882   -0.00889    0.01095
  7 Au   -0.00845   -0.01281   -0.02597
  8 Pd    0.00517   -0.00014    0.00462
  9 Pd   -0.00837   -0.01338    0.01892
 10 Au    0.00595   -0.00618   -0.03322
 11 Au   -0.00176   -0.00607   -0.00324
 12 Pd   -0.00264   -0.00359   -0.00830
 13 Pd    0.00598   -0.00149   -0.00254
 14 Pd    0.03057   -0.00798    0.02428
 15 Pd   -0.00599   -0.01976    0.03900
 16 Pd    0.00199    0.00767   -0.01626
 17 Au   -0.01077    0.00842    0.04109
 18 Pd    0.00403   -0.00704   -0.00132
 19 Pd   -0.00399    0.02109   -0.00151
 20 Au   -0.00120   -0.01258    0.01889
 21 Pd   -0.00039    0.00789    0.00054
 22 Au    0.00522   -0.00231   -0.00126
 23 Pd   -0.00888    0.00503   -0.00948
 24 Pd   -0.00483   -0.00740    0.00483
 25 Pd   -0.00646    0.01320    0.00060
 26 Au    0.00171    0.00651    0.03420
 27 Au    0.03164   -0.01289    0.00568
 28 Pd    0.00029    0.00695   -0.01417
 29 Pd    0.00470    0.02727    0.01340
 30 Pd   -0.01786   -0.00931    0.00751
 31 Pd   -0.00011   -0.00662   -0.02314
 32 Pd   -0.00392   -0.00004   -0.00946
 33 Pd    0.00105    0.00026    0.01908
 34 Pd   -0.00669    0.01091    0.00203
 35 Pd   -0.02104   -0.01171   -0.01316
 36 Pd    0.00262   -0.01103   -0.04296
 37 Pd    0.00813    0.00425    0.00300
 38 Pd    0.00282    0.00142   -0.01670
 39 Pd    0.00226   -0.00956    0.01288
 40 Pd    0.01407    0.00186    0.00993

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.734    17.734   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     79.908    79.908   1.4% ||
Hamiltonian:                                13.089     0.069   0.0% |
 Atomic:                                     3.435     2.709   0.0% |
  XC Correction:                             0.726     0.726   0.0% |
 Calculate atomic Hamiltonians:              6.708     6.708   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 2.829     2.829   0.0% |
LCAO initialization:                        79.020     0.390   0.0% |
 LCAO eigensolver:                           6.530     0.004   0.0% |
  Calculate projections:                     0.049     0.049   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           0.567     0.567   0.0% |
  Potential matrix:                          5.802     5.802   0.1% |
  Sum over cells:                            0.053     0.053   0.0% |
 LCAO to grid:                              70.638    70.638   1.2% |
 Set positions (LCAO WFS):                   1.463     0.328   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.827     0.827   0.0% |
  ST tci:                                    0.242     0.242   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.547     0.547   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                5565.948   214.580   3.7% ||
 Davidson:                                4671.060   933.639  16.1% |-----|
  Apply H:                                 446.769   436.118   7.5% |--|
   HMM T:                                   10.651    10.651   0.2% |
  Subspace diag:                           765.305     0.037   0.0% |
   calc_h_matrix:                          550.432   123.757   2.1% ||
    Apply H:                               426.675   416.208   7.2% |--|
     HMM T:                                 10.467    10.467   0.2% |
   diagonalize:                             16.696    16.696   0.3% |
   rotate_psi:                             198.139   198.139   3.4% ||
  calc. matrices:                         1614.299   738.690  12.8% |----|
   Apply H:                                875.609   854.883  14.8% |-----|
    HMM T:                                  20.726    20.726   0.4% |
  diagonalize:                             530.460   530.460   9.2% |---|
  rotate_psi:                              380.589   380.589   6.6% |--|
 Density:                                  423.626     0.007   0.0% |
  Atomic density matrices:                   1.600     1.600   0.0% |
  Mix:                                     172.134   172.134   3.0% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          249.781   249.773   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              240.624     1.506   0.0% |
  Atomic:                                   40.027    24.056   0.4% |
   XC Correction:                           15.971    15.971   0.3% |
  Calculate atomic Hamiltonians:           136.411   136.411   2.4% ||
  Communicate:                               0.035     0.035   0.0% |
  Poisson:                                   0.980     0.980   0.0% |
  XC 3D grid:                               61.665    61.665   1.1% |
 Orthonormalize:                            16.059     0.003   0.0% |
  calc_s_matrix:                             2.360     2.360   0.0% |
  inverse-cholesky:                          0.379     0.379   0.0% |
  projections:                               9.514     9.514   0.2% |
  rotate_psi_s:                              3.802     3.802   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      28.681    28.681   0.5% |
-------------------------------------------------------------------
Total:                                              5784.964 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:16:38 2023
