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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 08:20:46 2023
Arch:   x86_64
Pid:    93266
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.41 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:22:33  -149.627153
iter:   2 08:23:15  -139.414870  -1.28  -1.20
iter:   3 08:23:57  -136.073955  -1.51  -1.27
iter:   4 08:24:41  -176.922359  -0.76  -1.30
iter:   5 08:25:24  -132.291535  -0.73  -1.24
iter:   6 08:26:05  -120.426265  -1.69  -1.71
iter:   7 08:26:48  -117.165959  -1.99  -1.80
iter:   8 08:27:31  -117.372734  -1.84  -1.87
iter:   9 08:28:13  -115.747191  -2.82  -1.92
iter:  10 08:28:54  -115.804503  -2.71  -2.03
iter:  11 08:29:35  -115.623734c -2.93  -2.14
iter:  12 08:30:17  -115.540407c -3.58  -2.27
iter:  13 08:30:58  -115.364374c -3.15  -2.32
iter:  14 08:31:40  -115.256927c -2.99  -2.47
iter:  15 08:32:21  -115.247644c -3.79  -2.78
iter:  16 08:33:03  -115.237027c -4.05  -2.80
iter:  17 08:33:44  -115.217011c -4.17  -2.85
iter:  18 08:34:21  -115.213085c -4.35  -2.98
iter:  19 08:35:01  -115.211015c -4.59  -3.03
iter:  20 08:35:42  -115.211662c -5.13  -3.14
iter:  21 08:36:21  -115.213051c -5.02  -3.19
iter:  22 08:37:00  -115.213917c -5.43  -3.28
iter:  23 08:37:41  -115.213579c -5.52  -3.32
iter:  24 08:38:21  -115.211840c -4.87  -3.38
iter:  25 08:39:02  -115.211464c -5.92  -3.80
iter:  26 08:39:42  -115.210950c -5.88  -3.88
iter:  27 08:40:22  -115.210641c -5.78  -4.00
iter:  28 08:41:02  -115.210648c -6.59  -4.14c
iter:  29 08:41:42  -115.210669c -7.00  -4.12c
iter:  30 08:42:22  -115.210778c -6.81  -4.17c
iter:  31 08:43:01  -115.210820c -7.28  -4.35c
iter:  32 08:43:40  -115.210813c -7.87c -4.41c

Converged after 32 iterations.

Dipole moment: (-4.729862, -0.015901, -0.033637) |e|*Ang

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

Kinetic:       -190.598121
Potential:      +21.034051
External:        +0.000000
XC:             +58.369150
Entropy (-ST):   -2.238901
Local:           -2.896442
--------------------------
Free energy:   -116.330263
Extrapolated:  -115.210813

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48979    1.34939
  0   299     -0.47209    1.26942
  0   300     -0.45296    1.17867
  0   301     -0.43915    1.11108

  1   298     -0.44363    1.13315
  1   299     -0.41683    0.99993
  1   300     -0.40390    0.93536
  1   301     -0.37640    0.80051


Fermi level: -0.41684

No gap

Forces in eV/Ang:
  0 Pd    0.08716    0.07716   -0.07423
  1 Pd    0.00654    0.12569    0.08300
  2 Pd   -0.11444    0.24434   -0.19760
  3 Au   -0.00854   -0.16191   -0.30492
  4 Pd   -0.00467    0.00173    0.28907
  5 Au    0.00925    0.17334    0.11616
  6 Pd   -0.27134   -0.00418    0.04513
  7 Pd   -0.16378   -0.26300   -0.02406
  8 Pd   -0.08445   -0.09012   -0.21306
  9 Au   -0.24904    0.00004    0.37587
 10 Pd    0.09104   -0.09296    0.18268
 11 Pd    0.01042   -0.11342    0.07976
 12 Pd    0.28338   -0.23764   -0.08280
 13 Pd   -0.00736    0.11138   -0.19110
 14 Pd   -0.00232    0.00069    0.00101
 15 Pd    0.01038   -0.12905    0.11491
 16 Pd    0.12501    0.00632    0.17296
 17 Pd   -0.16734    0.25705   -0.07379
 18 Pd   -0.08828    0.09140   -0.20269
 19 Pd   -0.17647   -0.00370   -0.12213
 20 Pd   -0.08568    0.07826   -0.07660
 21 Pd   -0.00884    0.11220    0.08384
 22 Pd    0.12006    0.24221   -0.19893
 23 Au    0.00955    0.37439   -0.11957
 24 Pd    0.00192    0.00158    0.24009
 25 Pd   -0.00358    0.12197    0.10149
 26 Pd    0.26387   -0.00093   -0.20035
 27 Pd    0.16545    0.11690    0.09924
 28 Au    0.12835   -0.12324    0.32344
 29 Pd    0.16328    0.00175   -0.12237
 30 Pd   -0.09150   -0.09445    0.18416
 31 Au   -0.00586   -0.17572   -0.49639
 32 Pd   -0.28916   -0.23533   -0.07838
 33 Pd    0.01011   -0.26328   -0.07459
 34 Pd   -0.00160    0.00343   -0.04043
 35 Au   -0.00490   -0.16860    0.19102
 36 Pd   -0.12074    0.00281   -0.08686
 37 Pd    0.16880   -0.11160    0.04444
 38 Au    0.13113    0.12498    0.33967
 39 Pd    0.17546   -0.00082   -0.12079

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996925    0.007716    9.992577    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994310    2.018016   10.008300    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976765    2.029881   11.985687    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.992802   -0.016191   11.974956    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987742    0.000173   14.039801    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994582    2.022782   14.022511    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.961075    2.005030   16.020855    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977279   -0.026300   16.013936    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.979765   -0.009012   18.000484    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.968753    2.005452   18.059377    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.997313    4.001599   10.018268    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994698    6.005000   10.007976    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.016547    5.992578   11.997168    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992920    4.022033   11.986338    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987977    4.010964   14.010996    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994695    6.003438   14.022386    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000710    6.016975   16.033638    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.976923    4.036600   16.008963    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.979381    4.020034   18.001520    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.976010    6.015972   18.009577    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.990536    0.007826    9.992340    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.981878    2.016668   10.008384    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.011110    2.029668   11.985555    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.983717    0.037439   11.993491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999296    0.000158   14.034903    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982403    2.017644   14.021044    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.025491    2.005354   15.996307    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.999306    0.011690   16.026266    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.011939   -0.012324   18.054133    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.999089    2.005623   18.009553    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.989954    4.001449   10.018416    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982176    5.998770    9.950361    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.970188    5.992809   11.997609    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.983773    3.984567   11.997988    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998944    4.011238   14.006851    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.982271    5.999483   14.029996    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.987030    6.016624   16.007656    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.999641    3.999735   16.020786    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.012217    4.023393   18.055757    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.000307    6.016260   18.009710    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:45:00  -117.677338  -1.63
iter:   2 08:45:55  -117.853623  -2.13  -2.03
iter:   3 08:47:03  -119.675138  -2.22  -2.02
iter:   4 08:47:44  -115.509014  -2.74  -1.90
iter:   5 08:48:25  -115.467810  -3.14  -2.57
iter:   6 08:49:07  -115.382369c -3.66  -2.56
iter:   7 08:49:47  -115.363028c -3.66  -2.76
iter:   8 08:50:27  -115.351863c -3.85  -2.87
iter:   9 08:51:02  -115.346705c -4.59  -3.06
iter:  10 08:51:36  -115.342836c -4.65  -3.15
iter:  11 08:52:09  -115.342929c -4.84  -3.29
iter:  12 08:52:43  -115.343256c -5.34  -3.44
iter:  13 08:53:18  -115.343727c -5.49  -3.57
iter:  14 08:53:51  -115.343590c -5.42  -3.58
iter:  15 08:54:24  -115.343406c -5.83  -3.69
iter:  16 08:54:58  -115.342801c -6.00  -3.76
iter:  17 08:55:33  -115.342600c -6.25  -3.99
iter:  18 08:56:06  -115.342511c -6.46  -4.10c
iter:  19 08:56:40  -115.342516c -6.80  -4.19c
iter:  20 08:57:14  -115.342534c -7.06  -4.23c
iter:  21 08:57:48  -115.342548c -7.32  -4.27c
iter:  22 08:58:22  -115.342572c -7.13  -4.31c
iter:  23 08:58:55  -115.342590c -7.26  -4.39c
iter:  24 08:59:29  -115.342594c -7.49c -4.51c

Converged after 24 iterations.

Dipole moment: (-3.967140, -0.061141, -0.034902) |e|*Ang

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

Kinetic:       -191.168847
Potential:      +21.135963
External:        +0.000000
XC:             +58.791346
Entropy (-ST):   -2.249131
Local:           -2.976491
--------------------------
Free energy:   -116.467159
Extrapolated:  -115.342594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49519    1.34860
  0   299     -0.47462    1.25520
  0   300     -0.45737    1.17298
  0   301     -0.44055    1.09041

  1   298     -0.44808    1.12758
  1   299     -0.41340    0.95493
  1   300     -0.40596    0.91789
  1   301     -0.38890    0.83393


Fermi level: -0.42242

No gap

Forces in eV/Ang:
  0 Pd   -0.01137    0.00429   -0.05713
  1 Pd    0.00331    0.06229    0.01065
  2 Pd    0.10635    0.00436    0.04602
  3 Au   -0.00926    0.11582    0.11437
  4 Pd    0.00963   -0.00562   -0.06820
  5 Au   -0.02133   -0.04655   -0.05352
  6 Pd    0.06696    0.02236    0.01565
  7 Pd    0.04510    0.07969    0.09279
  8 Pd   -0.02913   -0.03678   -0.04930
  9 Au   -0.02108    0.00975    0.04276
 10 Pd    0.02955   -0.02612   -0.00621
 11 Pd    0.00536   -0.08747   -0.12197
 12 Pd   -0.14076    0.01364   -0.00621
 13 Pd   -0.00854   -0.06737    0.03497
 14 Pd   -0.00432    0.00150   -0.02353
 15 Pd   -0.01465    0.00516   -0.03662
 16 Pd   -0.03748   -0.02086   -0.01998
 17 Pd    0.03715   -0.06504    0.12125
 18 Pd   -0.03222    0.03670   -0.05063
 19 Pd   -0.04374   -0.01172    0.01197
 20 Pd    0.01270    0.00528   -0.05345
 21 Pd   -0.00390    0.07954   -0.12053
 22 Pd   -0.10166    0.00319    0.04141
 23 Au    0.00986   -0.19893    0.01135
 24 Pd   -0.00986   -0.00574   -0.04757
 25 Pd    0.01989    0.02726   -0.01480
 26 Pd   -0.06329    0.02548    0.16466
 27 Pd   -0.03546   -0.03908    0.03721
 28 Au    0.00903   -0.00662    0.10734
 29 Pd    0.03128    0.01115    0.01233
 30 Pd   -0.02931   -0.02696   -0.00183
 31 Au   -0.00390   -0.03295   -0.12861
 32 Pd    0.13866    0.01457   -0.00965
 33 Pd    0.00897    0.11213   -0.01799
 34 Pd    0.00358    0.00273   -0.00533
 35 Au    0.02471    0.04687   -0.12572
 36 Pd    0.01363   -0.02310    0.08323
 37 Pd   -0.02947    0.02177    0.05470
 38 Au    0.01234    0.00705    0.10501
 39 Pd    0.07029   -0.00961   -0.08951

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996808    0.008924    9.986571    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994682    2.025039   10.010151    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.985273    2.032864   11.987802    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.991866   -0.007319   11.982181    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988573   -0.000322   14.036628    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.992730    2.020362   14.018849    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.964323    2.007029   16.022762    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979668   -0.021800   16.022161    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.976209   -0.013327   17.993725    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.964192    2.006343   18.067261    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000977    3.998229   10.019634    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995298    5.995807    9.997674    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.006682    5.991310   11.995724    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992062    4.017055   11.987511    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987558    4.011108   14.008856    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993466    6.002544   14.020256    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998607    6.015135   16.033642    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.978547    4.033376   16.019262    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.975503    4.024355   17.994749    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.970146    6.014862   18.009379    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.990789    0.009137    9.986645    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.981428    2.025123    9.998257    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.003090    2.032522   11.987235    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.984719    0.023221   11.993263    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.998415   -0.000349   14.033096    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.984183    2.021425   14.020765    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.022498    2.007673   16.009235    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.997817    0.009356   16.030716    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.014121   -0.014233   18.067364    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.003675    2.006661   18.009385    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.986308    3.997987   10.020198    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.981758    5.993900    9.933357    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.979800    5.991650   11.995898    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.984700    3.992028   11.995555    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999255    4.011524   14.005936    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.984477    6.001982   14.020529    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.986998    6.014543   16.014343    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.998734    4.000544   16.026254    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.014732    4.025359   18.068946    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.008587    6.015373   18.000252    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:00:20  -115.983577  -2.71
iter:   2 09:00:53  -124.134714  -2.09  -2.30
iter:   3 09:01:26  -115.825426  -2.56  -1.78
iter:   4 09:02:00  -115.388793  -3.21  -2.46
iter:   5 09:02:35  -115.371901  -3.94  -3.02
iter:   6 09:03:08  -115.369508c -4.48  -3.17
iter:   7 09:03:42  -115.366468c -4.98  -3.30
iter:   8 09:04:16  -115.364877c -5.05  -3.41
iter:   9 09:04:50  -115.364805c -5.54  -3.64
iter:  10 09:05:23  -115.364727c -5.87  -3.71
iter:  11 09:05:57  -115.364794c -5.91  -3.84
iter:  12 09:06:32  -115.364832c -6.31  -3.96
iter:  13 09:07:06  -115.364926c -6.38  -3.97
iter:  14 09:07:40  -115.364520c -6.31  -3.92
iter:  15 09:08:13  -115.364407c -6.59  -4.28c
iter:  16 09:08:47  -115.364395c -6.81  -4.42c
iter:  17 09:09:22  -115.364389c -7.31  -4.47c
iter:  18 09:09:55  -115.364408c -7.34  -4.62c
iter:  19 09:10:28  -115.364411c -7.73c -4.74c

Converged after 19 iterations.

Dipole moment: (-3.821903, 0.289279, -0.037434) |e|*Ang

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

Kinetic:       -193.473920
Potential:      +23.052908
External:        +0.000000
XC:             +59.109456
Entropy (-ST):   -2.247997
Local:           -2.928857
--------------------------
Free energy:   -116.488410
Extrapolated:  -115.364411

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49532    1.34147
  0   299     -0.47826    1.26403
  0   300     -0.45747    1.16498
  0   301     -0.44423    1.09995

  1   298     -0.44750    1.11611
  1   299     -0.41498    0.95406
  1   300     -0.40846    0.92161
  1   301     -0.39282    0.84450


Fermi level: -0.42417

No gap

Forces in eV/Ang:
  0 Pd    0.00268    0.00760   -0.01061
  1 Pd    0.00178    0.02268   -0.01449
  2 Pd   -0.03188   -0.02744    0.00190
  3 Au   -0.00025   -0.03995   -0.02070
  4 Pd   -0.00194    0.00143   -0.00130
  5 Au    0.01050    0.00018    0.05484
  6 Pd    0.03625    0.00475   -0.01002
  7 Pd    0.03708    0.03754    0.04783
  8 Pd   -0.01503   -0.01800   -0.01757
  9 Au   -0.01835    0.00356    0.05343
 10 Pd    0.01739   -0.01370   -0.01400
 11 Pd    0.00343   -0.02994   -0.01687
 12 Pd   -0.00859    0.01983   -0.05836
 13 Pd   -0.00040    0.03213    0.03442
 14 Pd    0.00662    0.00696    0.01877
 15 Pd   -0.00355   -0.00453   -0.00726
 16 Pd    0.00075   -0.00556   -0.07871
 17 Pd    0.03482   -0.04050    0.04600
 18 Pd   -0.01886    0.01809   -0.00483
 19 Pd   -0.02996   -0.00312    0.02195
 20 Pd   -0.00185    0.00824   -0.00375
 21 Pd   -0.00168    0.03023   -0.01409
 22 Pd    0.03233   -0.02820    0.01450
 23 Au    0.00093   -0.00225   -0.06897
 24 Pd    0.00727    0.00800    0.00764
 25 Pd   -0.00515   -0.00458   -0.01511
 26 Pd   -0.03802    0.00838    0.09323
 27 Pd   -0.04138   -0.00491   -0.01602
 28 Au    0.00733   -0.01081    0.08178
 29 Pd    0.02884    0.00288    0.02221
 30 Pd   -0.01721   -0.01435   -0.00769
 31 Au   -0.00219   -0.02510   -0.11160
 32 Pd    0.01133    0.02079   -0.04821
 33 Pd    0.00095    0.01457   -0.03790
 34 Pd   -0.00204    0.00133    0.02775
 35 Au   -0.00600    0.00847    0.01759
 36 Pd    0.00793   -0.00875    0.03815
 37 Pd   -0.04006    0.01563   -0.01082
 38 Au    0.01051    0.01114    0.09172
 39 Pd    0.03358   -0.00479   -0.03081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.997489    0.010899    9.981816    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995139    2.032180   10.009423    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.984602    2.031596   11.988273    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.991331   -0.009123   11.981609    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988697   -0.000364   14.036106    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993300    2.019926   14.025094    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.969780    2.008657   16.022517    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.985270   -0.015511   16.032731    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.972015   -0.018331   17.987047    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.958342    2.007275   18.080135    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.005578    3.994275   10.019156    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.996112    5.986640    9.990583    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.001814    5.992407   11.986605    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991550    4.019495   11.992028    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988254    4.012143   14.010390    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992412    6.000928   14.018687    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998200    6.013484   16.023521    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983444    4.027284   16.030396    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.970605    4.029379   17.989867    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.962358    6.013866   18.011789    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.990295    0.011256    9.982981    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.980935    2.033959    9.991652    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.004087    2.031075   11.989221    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.985384    0.017460   11.983128    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.998989    0.000509   14.034276    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.984339    2.023186   14.018974    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.016893    2.009974   16.027648    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.992074    0.008020   16.031134    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.016760   -0.017193   18.086576    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.010620    2.007580   18.011844    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.981738    3.993890   10.020802    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.981223    5.987278    9.907427    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.984895    5.992943   11.988066    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.985334    3.996615   11.988803    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999120    4.011864   14.009138    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.984722    6.003671   14.019078    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.987563    6.012316   16.022550    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.993476    4.002627   16.027659    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.017986    4.028401   18.089578    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.018067    6.014270   17.990802    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:11:21  -115.672959  -2.68
iter:   2 09:11:55  -115.596876  -2.81  -2.44
iter:   3 09:12:29  -115.535865c -3.55  -2.59
iter:   4 09:13:03  -115.387737c -4.10  -2.58
iter:   5 09:13:37  -115.382658c -4.83  -3.14
iter:   6 09:14:11  -115.379400c -4.58  -3.30
iter:   7 09:14:44  -115.379197c -5.25  -3.53
iter:   8 09:15:18  -115.379123c -5.63  -3.61
iter:   9 09:15:52  -115.379361c -5.55  -3.73
iter:  10 09:16:26  -115.379287c -5.89  -3.88
iter:  11 09:17:00  -115.379331c -6.33  -4.05c
iter:  12 09:17:34  -115.379177c -6.55  -4.01c
iter:  13 09:18:08  -115.379034c -6.24  -4.18c
iter:  14 09:18:42  -115.379008c -6.85  -4.38c
iter:  15 09:19:16  -115.378985c -7.11  -4.44c
iter:  16 09:19:50  -115.378981c -7.15  -4.52c
iter:  17 09:20:24  -115.378986c -7.35  -4.62c
iter:  18 09:20:58  -115.378979c -7.88c -4.58c

Converged after 18 iterations.

Dipole moment: (-3.741980, 0.535360, -0.038198) |e|*Ang

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

Kinetic:       -195.803697
Potential:      +24.960780
External:        +0.000000
XC:             +59.524909
Entropy (-ST):   -2.246070
Local:           -2.937936
--------------------------
Free energy:   -116.502014
Extrapolated:  -115.378979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49820    1.34089
  0   299     -0.48283    1.27129
  0   300     -0.45910    1.15825
  0   301     -0.44779    1.10268

  1   298     -0.44805    1.10397
  1   299     -0.41715    0.94990
  1   300     -0.41139    0.92120
  1   301     -0.39700    0.85024


Fermi level: -0.42718

No gap

Forces in eV/Ang:
  0 Pd    0.00793    0.00479   -0.00727
  1 Pd    0.00194   -0.01782    0.00128
  2 Pd   -0.03130   -0.02550    0.00440
  3 Au    0.00585   -0.04047   -0.04348
  4 Pd   -0.00107    0.00753    0.00056
  5 Au    0.02775   -0.00117    0.01847
  6 Pd   -0.01529   -0.00648   -0.00584
  7 Pd    0.02820   -0.01264    0.00756
  8 Pd    0.00076    0.00031   -0.00493
  9 Au   -0.00852   -0.00079    0.05791
 10 Pd    0.00503   -0.00170   -0.02146
 11 Pd    0.00239    0.01083    0.01019
 12 Pd    0.01044    0.01553   -0.04042
 13 Pd    0.00556    0.01888    0.03233
 14 Pd   -0.00031   -0.00071    0.00385
 15 Pd    0.02357    0.01264    0.01876
 16 Pd    0.04065    0.00945   -0.05579
 17 Pd    0.02953    0.00548    0.00960
 18 Pd    0.00110   -0.00109    0.01148
 19 Pd   -0.00880    0.00205    0.01113
 20 Pd   -0.00729    0.00588    0.00008
 21 Pd   -0.00130   -0.00667    0.01232
 22 Pd    0.03166   -0.02547    0.01269
 23 Au   -0.00335    0.03419   -0.05499
 24 Pd    0.00354    0.00612    0.00972
 25 Pd   -0.02379   -0.01783    0.00586
 26 Pd    0.00531   -0.00622    0.03759
 27 Pd   -0.03362    0.03556   -0.02354
 28 Au    0.00721   -0.00950    0.04280
 29 Pd    0.00908   -0.00336    0.01044
 30 Pd   -0.00426   -0.00287   -0.01437
 31 Au   -0.00129   -0.00739   -0.06230
 32 Pd   -0.01079    0.01580   -0.02637
 33 Pd   -0.00363   -0.00078   -0.00943
 34 Pd    0.00207    0.00152    0.01340
 35 Au   -0.02977   -0.00112    0.00852
 36 Pd   -0.02043    0.00935    0.01707
 37 Pd   -0.03468   -0.02365   -0.02639
 38 Au    0.00642    0.00882    0.05905
 39 Pd   -0.00945    0.00453    0.01207

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.998960    0.012816    9.976636    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995756    2.034446   10.010147    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.982725    2.028224   11.990006    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.991732   -0.012721   11.977251    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988900    0.000653   14.034735    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.997272    2.018608   14.028658    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.970376    2.008939   16.022258    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992678   -0.013700   16.040754    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.969329   -0.021663   17.981319    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.953190    2.007813   18.097003    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.009388    3.991339   10.016045    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.997012    5.981689    9.985750    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.997925    5.994789   11.976440    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991944    4.021351   11.999264    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988259    4.012423   14.010649    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.995424    6.002107   14.020379    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.003861    6.013743   16.011103    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990529    4.024886   16.039780    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.967614    4.032593   17.987402    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.955999    6.013426   18.014313    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.989045    0.013440    9.979486    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.980379    2.039182    9.987399    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.006328    2.027597   11.992628    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.985461    0.015393   11.970742    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999397    0.001583   14.035514    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.981223    2.022380   14.019235    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.014719    2.010648   16.045048    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.984100    0.012451   16.029229    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.019685   -0.020486   18.105210    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.016230    2.007752   18.014285    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.978071    3.990679   10.019372    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.980668    5.981934    9.881883    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.988699    5.995478   11.980508    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.985323    4.001017   11.984073    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999541    4.012338   14.012000    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.980830    6.005055   14.016146    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.984394    6.012275   16.030733    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.985723    3.999766   16.026024    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.021117    4.031633   18.111315    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.022973    6.014291   17.985854    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:21:49  -115.586606  -2.77
iter:   2 09:22:23  -115.560172  -2.95  -2.50
iter:   3 09:22:57  -115.550430c -3.62  -2.65
iter:   4 09:23:38  -115.394122c -4.15  -2.57
iter:   5 09:24:23  -115.390423c -4.89  -3.23
iter:   6 09:25:07  -115.387871c -4.75  -3.35
iter:   7 09:25:52  -115.387501c -5.33  -3.56
iter:   8 09:26:37  -115.387591c -5.67  -3.65
iter:   9 09:27:22  -115.387765c -5.56  -3.78
iter:  10 09:28:05  -115.387618c -6.13  -3.94
iter:  11 09:28:50  -115.387546c -6.39  -4.11c
iter:  12 09:29:36  -115.387545c -6.38  -4.22c
iter:  13 09:30:20  -115.387475c -6.64  -4.21c
iter:  14 09:31:03  -115.387425c -6.97  -4.19c
iter:  15 09:31:47  -115.387383c -7.18  -4.50c
iter:  16 09:32:32  -115.387360c -7.21  -4.62c
iter:  17 09:33:17  -115.387354c -7.75c -4.81c

Converged after 17 iterations.

Dipole moment: (-3.848107, 0.515038, -0.039450) |e|*Ang

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

Kinetic:       -198.358014
Potential:      +27.067882
External:        +0.000000
XC:             +59.972065
Entropy (-ST):   -2.243466
Local:           -2.947555
--------------------------
Free energy:   -116.509087
Extrapolated:  -115.387354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50148    1.34122
  0   299     -0.48713    1.27635
  0   300     -0.46215    1.15751
  0   301     -0.45048    1.10016

  1   298     -0.45014    1.09850
  1   299     -0.42182    0.95722
  1   300     -0.41354    0.91601
  1   301     -0.40037    0.85106


Fermi level: -0.43038

No gap

Forces in eV/Ang:
  0 Pd    0.00612    0.00252   -0.01770
  1 Pd    0.00154   -0.02175    0.01192
  2 Pd   -0.01835   -0.00041   -0.00026
  3 Au    0.00243   -0.02534   -0.02148
  4 Pd   -0.00343    0.00336    0.00005
  5 Au    0.01333   -0.00025    0.01694
  6 Pd    0.00003   -0.00432   -0.00317
  7 Pd    0.00634    0.00163   -0.00280
  8 Pd    0.00608    0.00620   -0.00463
  9 Au   -0.00082   -0.00443    0.02848
 10 Pd    0.00165   -0.00121   -0.00827
 11 Pd    0.00248    0.01502    0.01425
 12 Pd    0.01653   -0.00113   -0.01111
 13 Pd    0.00341    0.01123    0.00199
 14 Pd   -0.00095   -0.00233    0.00004
 15 Pd    0.02337    0.01195    0.00072
 16 Pd    0.00020    0.00673   -0.01084
 17 Pd    0.00902   -0.00352   -0.00743
 18 Pd    0.00530   -0.00460    0.00152
 19 Pd    0.00136    0.00360    0.01781
 20 Pd   -0.00446    0.00220   -0.01574
 21 Pd   -0.00058   -0.01377    0.01649
 22 Pd    0.02154   -0.00030   -0.00558
 23 Au   -0.00164    0.02679   -0.01853
 24 Pd    0.00220    0.00045    0.00184
 25 Pd   -0.01966   -0.01471   -0.00295
 26 Pd   -0.00517   -0.00629    0.00975
 27 Pd   -0.00461    0.00587   -0.00931
 28 Au    0.00096   -0.00102    0.01244
 29 Pd   -0.00342   -0.00256    0.01827
 30 Pd    0.00031   -0.00061   -0.00579
 31 Au   -0.00204    0.00362   -0.01185
 32 Pd   -0.01864   -0.00133   -0.01601
 33 Pd   -0.00241   -0.01554   -0.00519
 34 Pd   -0.00079    0.00020    0.00294
 35 Au   -0.01375    0.00385    0.02029
 36 Pd    0.00231    0.00878    0.00879
 37 Pd   -0.00677    0.00080   -0.00953
 38 Au    0.00198    0.00260    0.02069
 39 Pd   -0.01387    0.00520    0.00585

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.055    15.055   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     62.377    62.377   1.4% ||
Hamiltonian:                                 9.356     0.059   0.0% |
 Atomic:                                     1.750     1.170   0.0% |
  XC Correction:                             0.580     0.580   0.0% |
 Calculate atomic Hamiltonians:              4.527     4.527   0.1% |
 Communicate:                                0.061     0.061   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.044     0.044   0.0% |
 XC 3D grid:                                 2.914     2.914   0.1% |
LCAO initialization:                        58.729     0.308   0.0% |
 LCAO eigensolver:                           6.748     0.001   0.0% |
  Calculate projections:                     0.030     0.030   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.241     0.241   0.0% |
  Potential matrix:                          6.423     6.423   0.1% |
  Sum over cells:                            0.024     0.024   0.0% |
 LCAO to grid:                              50.551    50.551   1.2% |
 Set positions (LCAO WFS):                   1.122     0.229   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.625     0.625   0.0% |
  ST tci:                                    0.206     0.206   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.640     0.640   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                4192.591   208.487   4.8% |-|
 Davidson:                                3442.721   675.203  15.5% |-----|
  Apply H:                                 345.977   337.360   7.7% |--|
   HMM T:                                    8.617     8.617   0.2% |
  Subspace diag:                           614.455     0.030   0.0% |
   calc_h_matrix:                          455.746   106.244   2.4% ||
    Apply H:                               349.502   339.795   7.8% |--|
     HMM T:                                  9.708     9.708   0.2% |
   diagonalize:                             11.649    11.649   0.3% |
   rotate_psi:                             147.030   147.030   3.4% ||
  calc. matrices:                         1311.081   624.488  14.3% |-----|
   Apply H:                                686.594   669.616  15.3% |-----|
    HMM T:                                  16.978    16.978   0.4% |
  diagonalize:                             243.167   243.167   5.6% |-|
  rotate_psi:                              252.837   252.837   5.8% |-|
 Density:                                  337.659     0.005   0.0% |
  Atomic density matrices:                   0.943     0.943   0.0% |
  Mix:                                     135.235   135.235   3.1% ||
  Multipole moments:                         0.070     0.070   0.0% |
  Pseudo density:                          201.405   201.400   4.6% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              190.188     1.138   0.0% |
  Atomic:                                   28.019    15.264   0.3% |
   XC Correction:                           12.756    12.756   0.3% |
  Calculate atomic Hamiltonians:           102.943   102.943   2.4% ||
  Communicate:                               0.124     0.124   0.0% |
  Poisson:                                   0.771     0.771   0.0% |
  XC 3D grid:                               57.192    57.192   1.3% ||
 Orthonormalize:                            13.536     0.002   0.0% |
  calc_s_matrix:                             2.204     2.204   0.1% |
  inverse-cholesky:                          0.446     0.446   0.0% |
  projections:                               7.636     7.636   0.2% |
  rotate_psi_s:                              3.249     3.249   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      27.623    27.623   0.6% |
-------------------------------------------------------------------
Total:                                              4366.396 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 09:33:33 2023
