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

User:   lacmarco@node055.cluster
Date:   Mon Mar 27 11:14:49 2023
Arch:   x86_64
Pid:    67800
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: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.52 MiB
  Calculator: 508.25 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: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 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: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999105    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 Au     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999105    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     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:16:57  -153.221943
iter:   2 11:17:40  -143.997783  -1.26  -1.20
iter:   3 11:18:20  -138.095483  -1.65  -1.26
iter:   4 11:19:03  -176.947963  -0.61  -1.30
iter:   5 11:19:46  -127.636504  -1.10  -1.28
iter:   6 11:20:29  -124.232425  -1.71  -1.74
iter:   7 11:21:11  -122.017685  -2.29  -1.77
iter:   8 11:21:53  -118.777988  -1.92  -1.84
iter:   9 11:22:33  -118.387294  -2.45  -1.97
iter:  10 11:23:16  -118.538537  -2.73  -2.06
iter:  11 11:24:00  -118.152060  -2.98  -2.09
iter:  12 11:24:43  -118.241031  -3.07  -2.19
iter:  13 11:25:26  -118.206339c -3.21  -2.24
iter:  14 11:26:10  -118.139893c -3.64  -2.30
iter:  15 11:26:52  -117.937383c -3.27  -2.37
iter:  16 11:27:33  -117.897473c -3.29  -2.65
iter:  17 11:28:14  -117.867607c -3.74  -2.72
iter:  18 11:28:59  -117.863333c -4.15  -2.94
iter:  19 11:29:42  -117.893952c -4.23  -2.99
iter:  20 11:30:24  -117.856103c -4.62  -2.82
iter:  21 11:31:04  -117.853647c -5.13  -3.08
iter:  22 11:31:42  -117.852547c -4.89  -3.13
iter:  23 11:32:25  -117.853212c -5.27  -3.18
iter:  24 11:33:08  -117.853270c -5.41  -3.21
iter:  25 11:33:51  -117.855675c -5.11  -3.27
iter:  26 11:34:34  -117.858843c -5.27  -3.29
iter:  27 11:35:16  -117.853134c -5.20  -3.20
iter:  28 11:35:59  -117.852787c -5.51  -3.49
iter:  29 11:36:40  -117.852111c -5.17  -3.59
iter:  30 11:37:19  -117.852121c -6.07  -3.77
iter:  31 11:38:04  -117.852006c -6.18  -3.80
iter:  32 11:38:48  -117.852813c -6.07  -3.85
iter:  33 11:39:31  -117.852109c -5.96  -3.62
iter:  34 11:40:11  -117.852086c -6.51  -3.87
iter:  35 11:40:55  -117.852018c -6.38  -3.96
iter:  36 11:41:40  -117.851917c -6.64  -4.17c
iter:  37 11:42:24  -117.851924c -7.40c -4.42c

Converged after 37 iterations.

Dipole moment: (-5.313451, 0.049711, 0.224545) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -192.489901
Potential:      +18.074062
External:        +0.000000
XC:             +60.774166
Entropy (-ST):   -2.317537
Local:           -3.051483
--------------------------
Free energy:   -119.010693
Extrapolated:  -117.851924

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30139    1.40906
  0   307     -0.27892    1.31145
  0   308     -0.25457    1.19777
  0   309     -0.22512    1.05311

  1   306     -0.22609    1.05794
  1   307     -0.21770    1.01606
  1   308     -0.20168    0.93602
  1   309     -0.16705    0.76716


Fermi level: -0.21449

No gap

Forces in eV/Ang:
  0 Pd   -0.01472    0.17724    0.13953
  1 Pd   -0.08779    0.09951    0.20925
  2 Pd    0.12439   -0.13527   -0.03643
  3 Pd   -0.25025    0.16405    0.08964
  4 Pd   -0.00534   -0.01103    0.03664
  5 Pd   -0.13329    0.03353   -0.12025
  6 Pd   -0.02258   -0.27377    0.04693
  7 Pd   -0.11957    0.01470    0.26316
  8 Pd    0.10572    0.07001   -0.17926
  9 Pd   -0.00127   -0.09050    0.19083
 10 Pd    0.12425   -0.14468    0.05083
 11 Au   -0.12372   -0.14092   -0.33278
 12 Pd    0.12692    0.11759    0.21452
 13 Pd    0.00109   -0.17064   -0.00072
 14 Pd    0.14156    0.00948   -0.15033
 15 Pd   -0.13379   -0.03401   -0.11621
 16 Pd    0.13093    0.26464   -0.07236
 17 Au    0.00407   -0.01772    0.01901
 18 Pd    0.10871   -0.06707    0.33686
 19 Pd   -0.00232    0.08569    0.19994
 20 Pd    0.00706    0.00966   -1.08841
 21 Au    0.00784    0.24888   -0.39031
 22 Pd    0.07899   -0.04463    0.07827
 23 Pd   -0.11782    0.13458   -0.04838
 24 Pd    0.26325    0.16011    0.05863
 25 Au    0.00507   -0.01193    0.03505
 26 Pd    0.12691   -0.11665   -0.00804
 27 Pd    0.03237   -0.15612    0.17188
 28 Pd    0.11630    0.15218    0.06052
 29 Pd   -0.11013    0.08126   -0.16468
 30 Pd   -0.00423   -0.11436   -0.11419
 31 Pd   -0.12357   -0.15318    0.02000
 32 Au    0.12130    0.05191   -0.49707
 33 Pd   -0.12252   -0.13742    0.19189
 34 Au    0.00022   -0.21998    0.03967
 35 Pd   -0.13080    0.00764   -0.11243
 36 Pd    0.13298    0.12542    0.03737
 37 Pd   -0.12566    0.13638    0.05651
 38 Au   -0.00540   -0.21870    0.02650
 39 Pd   -0.11015   -0.06563    0.36798
 40 Au   -0.00332    0.18260    0.47508

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986737    0.017724   10.013953    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.984878    2.015399   10.020925    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000648    1.991920   12.001805    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.968632    0.016405   12.014411    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987676   -0.001103   14.014559    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980328    2.008801   13.998871    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985952    1.978070   16.021036    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981700    0.001470   16.042659    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.998781    0.007001   18.003865    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993530    1.996398   18.040874    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000635    3.996427   10.005083    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.981285    6.002251    9.966722    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000901    6.028102   12.026900    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993766    3.993831   12.005376    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002366    4.011843   13.995862    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980278    6.012942   13.999274    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001303    6.042807   16.009106    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994064    4.009124   16.018243    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.999080    4.004188   18.055476    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993425    6.024912   18.041785    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994364    4.011862   19.918397    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999889    0.024888    9.960969    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.990660    2.000985   10.007827    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987323    2.018906   12.000609    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.009087    0.016011   12.011310    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.999612   -0.001193   14.014401    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.995453    1.993783   14.010091    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002341    1.989835   16.033531    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994392    0.015218   16.022395    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.988091    0.008126   18.005322    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982339    1.994012   18.010372    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986747    3.995577   10.002000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.994892    6.021533    9.950293    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.986853    6.002601   12.024637    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982784    3.988897   12.009415    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.986025    4.011659   13.999652    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996060    6.028884   14.014633    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.986539    6.029981   16.021994    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982221    3.989025   16.018993    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.988089    4.004333   18.058588    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982430    6.034603   18.069299    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:43:34  -124.256206  -1.58
iter:   2 11:44:22  -167.612411  -1.14  -1.82
iter:   3 11:45:08  -123.525549  -1.73  -1.40
iter:   4 11:45:53  -118.640564  -2.17  -1.93
iter:   5 11:46:37  -118.230236  -2.83  -2.40
iter:   6 11:47:24  -118.242890  -3.27  -2.56
iter:   7 11:48:11  -118.183131c -3.56  -2.54
iter:   8 11:48:55  -118.102795c -4.15  -2.60
iter:   9 11:49:36  -118.098100c -3.87  -2.87
iter:  10 11:50:22  -118.086314c -4.11  -2.93
iter:  11 11:51:09  -118.084541c -4.75  -3.15
iter:  12 11:51:57  -118.082806c -4.77  -3.23
iter:  13 11:52:44  -118.082874c -5.01  -3.36
iter:  14 11:53:31  -118.082768c -5.34  -3.53
iter:  15 11:54:18  -118.084607c -5.27  -3.68
iter:  16 11:55:03  -118.082927c -5.75  -3.49
iter:  17 11:55:48  -118.082419c -5.72  -3.73
iter:  18 11:56:35  -118.082379c -6.21  -3.94
iter:  19 11:57:22  -118.082288c -6.39  -4.03c
iter:  20 11:58:06  -118.082219c -6.62  -4.12c
iter:  21 11:58:52  -118.082236c -6.78  -4.20c
iter:  22 11:59:36  -118.082460c -6.59  -4.24c
iter:  23 12:00:25  -118.082257c -6.82  -3.98
iter:  24 12:01:12  -118.082303c -7.10  -4.48c
iter:  25 12:01:58  -118.082286c -7.37  -4.76c
iter:  26 12:02:46  -118.082274c -7.67c -4.91c

Converged after 26 iterations.

Dipole moment: (-5.166766, -4.710186, 0.218409) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -198.727954
Potential:      +23.340658
External:        +0.000000
XC:             +61.531479
Entropy (-ST):   -2.323810
Local:           -3.064553
--------------------------
Free energy:   -119.244179
Extrapolated:  -118.082274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30712    1.39990
  0   307     -0.28396    1.29837
  0   308     -0.25815    1.17678
  0   309     -0.23137    1.04472

  1   306     -0.23603    1.06797
  1   307     -0.21887    0.98228
  1   308     -0.20768    0.92647
  1   309     -0.17511    0.76780


Fermi level: -0.22242

No gap

Forces in eV/Ang:
  0 Pd    0.01956    0.05789    0.02159
  1 Pd   -0.05152    0.02972    0.04430
  2 Pd    0.01120    0.00496    0.03066
  3 Pd    0.05987   -0.03843   -0.06259
  4 Pd    0.04058    0.01931    0.06268
  5 Pd   -0.01977   -0.02517    0.06905
  6 Pd    0.06857    0.01254    0.01537
  7 Pd    0.01086    0.03368    0.04870
  8 Pd    0.05070    0.02449    0.02535
  9 Pd   -0.01165   -0.15346    0.05786
 10 Pd    0.02284   -0.05100    0.06423
 11 Au   -0.01750    0.00234   -0.12434
 12 Pd   -0.01842   -0.01380   -0.05797
 13 Pd   -0.03704    0.01779   -0.04877
 14 Pd    0.00609   -0.01835    0.01611
 15 Pd   -0.01198    0.02444    0.00115
 16 Pd   -0.03651   -0.02533    0.06135
 17 Au   -0.02189   -0.04476    0.09318
 18 Pd   -0.12950   -0.01016    0.00796
 19 Pd   -0.01124    0.15170    0.05161
 20 Pd    0.00158    0.00542   -0.49684
 21 Au   -0.02840    0.02799   -0.09064
 22 Pd    0.05302   -0.01894    0.01080
 23 Pd   -0.02626   -0.08680    0.00816
 24 Pd   -0.04409   -0.03323   -0.06654
 25 Au   -0.05151    0.02576   -0.02058
 26 Pd    0.02904   -0.02393    0.00293
 27 Pd   -0.06585   -0.01145    0.01899
 28 Pd    0.00053   -0.05285    0.04430
 29 Pd   -0.05880    0.03008   -0.02489
 30 Pd    0.01029   -0.05361    0.02370
 31 Pd   -0.03145   -0.02509    0.00365
 32 Au    0.02850    0.00402   -0.12379
 33 Pd    0.00266    0.06777   -0.13204
 34 Au    0.04887    0.08146   -0.05628
 35 Pd   -0.00713   -0.01844    0.07215
 36 Pd    0.02661   -0.02019    0.06022
 37 Pd    0.03319   -0.01852    0.06930
 38 Au    0.02618    0.10365    0.10839
 39 Pd    0.12959   -0.00965    0.05915
 40 Au    0.00862    0.02845    0.16863

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988878    0.028059   10.019137    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.976947    2.020860   10.030167    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004280    1.990080   12.004919    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.971466    0.014648   12.008333    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.992573    0.001074   14.022937    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.975480    2.006310   14.005190    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.993981    1.974654   16.023778    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980871    0.005881   16.053419    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.006937    0.011284   18.003737    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992073    1.975873   18.051451    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.005697    3.987529   10.013907    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.976890    5.999985    9.945392    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000934    6.028534   12.023652    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.989227    3.992929   11.999361    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005680    4.009756   13.995122    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.976380    6.015334   13.997310    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999182    6.044484   16.015346    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.991444    4.003294   16.030055    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.985112    4.001723   18.062558    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992000    6.045134   18.051759    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994686    4.012704   19.837535    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.996535    0.032841    9.942744    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.998616    1.997846   10.010574    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.981956    2.010662   12.000737    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.008429    0.014822   12.004183    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.993364    0.001761   14.012503    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.001326    1.988725   14.010305    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.994824    1.985598   16.038982    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.996565    0.011471   16.028943    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.978860    0.013300   17.999276    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983529    1.985343   18.011220    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.980638    3.989714   10.002811    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.000596    6.022969    9.926054    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.984961    6.008451   12.011863    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.988802    3.994936   12.003207    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.982779    4.009528   14.006495    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.001744    6.028672   14.022721    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988347    6.030173   16.031546    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.985345    3.997819   16.032812    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.002042    4.001957   18.072534    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983431    6.041412   18.098659    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:03:56  -120.673954  -2.11
iter:   2 12:04:43  -145.447745  -1.49  -2.01
iter:   3 12:05:30  -120.961183  -2.03  -1.54
iter:   4 12:06:17  -118.399305  -2.54  -2.10
iter:   5 12:07:04  -118.180035  -3.20  -2.59
iter:   6 12:07:51  -118.204343c -3.97  -2.83
iter:   7 12:08:37  -118.148976c -4.25  -2.80
iter:   8 12:09:25  -118.146780c -4.60  -3.14
iter:   9 12:10:12  -118.143775c -4.56  -3.17
iter:  10 12:10:59  -118.141649c -4.96  -3.35
iter:  11 12:11:47  -118.141329c -5.46  -3.51
iter:  12 12:12:34  -118.141584c -5.42  -3.57
iter:  13 12:13:22  -118.141367c -5.37  -3.60
iter:  14 12:14:10  -118.141463c -6.01  -3.88
iter:  15 12:14:58  -118.141114c -5.95  -3.81
iter:  16 12:15:45  -118.140915c -6.17  -4.02c
iter:  17 12:16:33  -118.140769c -6.44  -4.24c
iter:  18 12:17:19  -118.140761c -6.82  -4.35c
iter:  19 12:18:06  -118.140765c -7.24  -4.43c
iter:  20 12:18:54  -118.140820c -7.22  -4.52c
iter:  21 12:19:42  -118.140859c -7.29  -4.57c
iter:  22 12:20:28  -118.140851c -7.75c -4.83c

Converged after 22 iterations.

Dipole moment: (-5.016552, -6.094310, 0.208436) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -200.043887
Potential:      +24.342864
External:        +0.000000
XC:             +61.786182
Entropy (-ST):   -2.319918
Local:           -3.066052
--------------------------
Free energy:   -119.300810
Extrapolated:  -118.140851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31283    1.39114
  0   307     -0.29074    1.29376
  0   308     -0.26346    1.16476
  0   309     -0.23908    1.04433

  1   306     -0.24456    1.07165
  1   307     -0.22721    0.98502
  1   308     -0.21396    0.91894
  1   309     -0.17759    0.74285


Fermi level: -0.23020

No gap

Forces in eV/Ang:
  0 Pd    0.02180    0.00602   -0.00913
  1 Pd   -0.01231   -0.00524   -0.01505
  2 Pd   -0.02428   -0.00600    0.07562
  3 Pd    0.04315   -0.06564   -0.05185
  4 Pd    0.01325   -0.01675   -0.00043
  5 Pd    0.01647   -0.00350    0.02573
  6 Pd   -0.02098    0.05889    0.01885
  7 Pd    0.02617   -0.03569   -0.04461
  8 Pd   -0.01881   -0.00182    0.06893
  9 Pd   -0.00832   -0.11978   -0.01177
 10 Pd   -0.00754   -0.00351    0.00175
 11 Au   -0.00832    0.02183   -0.06721
 12 Pd   -0.01813    0.01474   -0.06646
 13 Pd    0.02753    0.06272    0.02074
 14 Pd   -0.02036   -0.00253    0.04958
 15 Pd    0.02694   -0.00665    0.03641
 16 Pd   -0.00695   -0.04583    0.07265
 17 Au    0.00087    0.03377    0.12580
 18 Pd   -0.16944   -0.00390   -0.09293
 19 Pd   -0.00787    0.13310   -0.05967
 20 Pd   -0.01133    0.00300   -0.08871
 21 Au   -0.01749   -0.00306   -0.05863
 22 Pd    0.01115    0.00102    0.00788
 23 Pd    0.03231   -0.01006    0.01588
 24 Pd   -0.05510   -0.06650   -0.02820
 25 Au    0.00945   -0.03589    0.01407
 26 Pd   -0.01632    0.03072    0.02533
 27 Pd    0.02246    0.04454   -0.01260
 28 Pd   -0.02832   -0.04210    0.02299
 29 Pd    0.01525   -0.00341    0.03493
 30 Pd    0.00672   -0.04308    0.01032
 31 Pd    0.00581   -0.00901    0.01620
 32 Au    0.00782    0.00417   -0.05311
 33 Pd    0.02703    0.02927   -0.09735
 34 Au   -0.05274    0.05777   -0.00124
 35 Pd    0.03026    0.00222    0.01874
 36 Pd   -0.03221   -0.00745   -0.00179
 37 Pd    0.01513   -0.02596    0.03762
 38 Au   -0.00178    0.01679    0.03767
 39 Pd    0.18395   -0.00608   -0.08881
 40 Au    0.00267    0.04958    0.10463

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.992516    0.034426   10.021178    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.971507    2.023109   10.033549    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.003494    1.987136   12.016195    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.975788    0.006623   11.999924    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.996079   -0.000631   14.026196    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.974651    2.005314   14.009694    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.993602    1.978743   16.027879    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982951    0.002584   16.053777    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.008293    0.013281   18.011401    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990386    1.950968   18.055559    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.007752    3.982369   10.017781    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.972854    6.000725    9.924943    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999781    6.032020   12.015538    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991508    3.999547   12.000157    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005518    4.008775   14.000177    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977343    6.014870   14.000464    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998885    6.041517   16.026908    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.990696    4.005796   16.051988    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.957700    3.999591   18.055668    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990377    6.071745   18.049050    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993289    4.013523   19.785131    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.993002    0.037881    9.923958    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.003807    1.996410   10.013481    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.983331    2.007834   12.002481    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.003336    0.006832   11.998384    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.992561   -0.002360   14.014190    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.002464    1.989998   14.013838    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.995695    1.988664   16.040981    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994617    0.005917   16.035100    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.976582    0.015507   18.000273    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.984840    1.975051   18.011724    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.977983    3.984750   10.005577    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.004993    6.024615    9.904786    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.986758    6.013102   11.995857    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.983522    4.002749   12.001297    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.984466    4.009177   14.010288    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.000658    6.028912   14.025697    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.989735    6.028081   16.040756    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.986128    4.000870   16.043192    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.031464    3.999567   18.068952    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.984118    6.052703   18.128685    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:21:36  -120.276509  -2.25
iter:   2 12:22:22  -145.096199  -1.53  -2.04
iter:   3 12:23:09  -120.831202  -2.11  -1.54
iter:   4 12:23:56  -118.314939  -2.58  -2.11
iter:   5 12:24:42  -118.204082  -3.31  -2.71
iter:   6 12:25:21  -118.213738c -4.19  -2.91
iter:   7 12:26:04  -118.186776c -4.43  -2.94
iter:   8 12:26:49  -118.178303c -4.30  -3.15
iter:   9 12:27:34  -118.178646c -4.93  -3.31
iter:  10 12:28:21  -118.175338c -5.12  -3.31
iter:  11 12:29:09  -118.175113c -5.65  -3.57
iter:  12 12:29:56  -118.174833c -5.37  -3.63
iter:  13 12:30:43  -118.174938c -5.52  -3.78
iter:  14 12:31:31  -118.174764c -6.16  -3.85
iter:  15 12:32:16  -118.174615c -6.22  -3.94
iter:  16 12:32:58  -118.174513c -6.02  -4.02c
iter:  17 12:33:43  -118.174386c -6.84  -4.14c
iter:  18 12:34:29  -118.174432c -7.11  -4.32c
iter:  19 12:35:11  -118.174436c -7.14  -4.43c
iter:  20 12:35:58  -118.174439c -7.21  -4.59c
iter:  21 12:36:45  -118.174424c -7.66c -4.82c

Converged after 21 iterations.

Dipole moment: (-4.771225, -5.378865, 0.198701) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -201.766138
Potential:      +25.727097
External:        +0.000000
XC:             +62.081515
Entropy (-ST):   -2.312127
Local:           -3.060835
--------------------------
Free energy:   -119.330488
Extrapolated:  -118.174424

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31955    1.38377
  0   307     -0.29985    1.29673
  0   308     -0.27184    1.16438
  0   309     -0.24823    1.04783

  1   306     -0.25259    1.06955
  1   307     -0.23612    0.98729
  1   308     -0.22239    0.91885
  1   309     -0.18160    0.72221


Fermi level: -0.23866

No gap

Forces in eV/Ang:
  0 Pd    0.00422   -0.00403   -0.02504
  1 Pd    0.00587   -0.00947   -0.00672
  2 Pd   -0.02727    0.01189    0.04947
  3 Pd    0.04177   -0.03137   -0.01208
  4 Pd   -0.01489   -0.03378   -0.00475
  5 Pd    0.03699    0.01438    0.02160
  6 Pd   -0.01521    0.00151   -0.00429
  7 Pd    0.00361   -0.00339   -0.08613
  8 Pd   -0.05051   -0.00296    0.05443
  9 Pd    0.00029   -0.02475   -0.04410
 10 Pd   -0.02326    0.01194    0.00524
 11 Au    0.00387    0.00655   -0.03009
 12 Pd   -0.01053   -0.01471   -0.03019
 13 Pd    0.01415    0.04767    0.03230
 14 Pd   -0.01107    0.03187    0.03319
 15 Pd    0.02112   -0.03398    0.02740
 16 Pd   -0.03596   -0.01140    0.02680
 17 Au    0.02165    0.01003    0.07685
 18 Pd   -0.07781    0.00073   -0.04039
 19 Pd    0.00099    0.03413   -0.03396
 20 Pd   -0.00795    0.01276    0.02067
 21 Au   -0.00199   -0.00499   -0.02585
 22 Pd   -0.00406    0.00830    0.01673
 23 Pd    0.02246   -0.01861    0.01318
 24 Pd   -0.04186   -0.03353   -0.00843
 25 Au    0.02058   -0.02138    0.00251
 26 Pd   -0.02901    0.00637    0.01060
 27 Pd    0.01213    0.01618   -0.03250
 28 Pd   -0.00302   -0.03239   -0.00236
 29 Pd    0.05051   -0.00666    0.05306
 30 Pd    0.00129   -0.05046    0.02753
 31 Pd    0.01053    0.00485   -0.00738
 32 Au   -0.00295   -0.00112   -0.01497
 33 Pd    0.00841    0.02010   -0.05819
 34 Au   -0.00859    0.02836    0.00910
 35 Pd    0.00170    0.02363    0.02116
 36 Pd   -0.01399   -0.01361   -0.00743
 37 Pd    0.03505   -0.01965    0.01375
 38 Au   -0.01486    0.03239   -0.05940
 39 Pd    0.08556   -0.00212   -0.05712
 40 Au   -0.00233    0.05167    0.04540

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.994385    0.037862   10.019312    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.969355    2.023540   10.035762    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000240    1.987307   12.027011    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982652    0.000173   11.995314    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995475   -0.005927   14.027800    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.978734    2.006995   14.014641    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.992352    1.978330   16.028931    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.983401    0.001963   16.043573    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.002690    0.014326   18.020906    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.989755    1.937072   18.052399    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.006076    3.980817   10.021198    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.971167    6.000955    9.910231    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998426    6.031262   12.009227    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993549    4.007664   12.004335    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004918    4.013085   14.005793    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979624    6.009803   14.004654    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993558    6.040405   16.034684    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993402    4.006985   16.071368    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.936952    3.998470   18.050274    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989869    6.087448   18.045597    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.991795    4.015855   19.757191    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.991281    0.040757    9.910568    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.006136    1.996613   10.017558    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.985762    2.003539   12.004757    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.996654    0.000136   11.994714    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.994525   -0.006280   14.014864    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.999810    1.990005   14.016376    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.996726    1.990594   16.038147    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994489   -0.000406   16.037641    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.981756    0.016232   18.006958    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.985548    1.962821   18.015694    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.977401    3.982613   10.005389    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.007111    6.025324    9.891000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987686    6.017710   11.981624    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.981781    4.009117   12.001376    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.984094    4.012382   14.015097    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.999708    6.027406   14.026776    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.995182    6.025158   16.047003    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.984537    4.007048   16.039145    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.053910    3.997963   18.063087    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.984086    6.065378   18.150106    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:37:56  -118.819375  -2.53
iter:   2 12:38:42  -128.512721  -2.06  -2.30
iter:   3 12:39:29  -118.665500  -2.56  -1.76
iter:   4 12:40:14  -118.206192  -3.17  -2.44
iter:   5 12:41:01  -118.199276  -4.12  -3.10
iter:   6 12:41:48  -118.194056c -4.41  -3.17
iter:   7 12:42:33  -118.191713c -4.86  -3.27
iter:   8 12:43:18  -118.190276c -4.88  -3.41
iter:   9 12:44:00  -118.192824c -5.51  -3.60
iter:  10 12:44:44  -118.190121c -5.58  -3.40
iter:  11 12:45:29  -118.189853c -5.51  -3.69
iter:  12 12:46:16  -118.189811c -5.98  -3.85
iter:  13 12:47:02  -118.189722c -6.21  -3.91
iter:  14 12:47:48  -118.189637c -6.47  -4.05c
iter:  15 12:48:35  -118.189585c -6.61  -4.22c
iter:  16 12:49:21  -118.189667c -6.40  -4.03c
iter:  17 12:50:08  -118.189462c -6.85  -4.11c
iter:  18 12:50:55  -118.189433c -7.24  -4.50c
iter:  19 12:51:42  -118.189433c -7.40  -4.62c
iter:  20 12:52:28  -118.189440c -7.64c -4.75c

Converged after 20 iterations.

Dipole moment: (-4.514849, -4.390144, 0.192893) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -203.222821
Potential:      +26.921848
External:        +0.000000
XC:             +62.320201
Entropy (-ST):   -2.304398
Local:           -3.056468
--------------------------
Free energy:   -119.341639
Extrapolated:  -118.189440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32496    1.38241
  0   307     -0.30684    1.30253
  0   308     -0.27886    1.17071
  0   309     -0.25494    1.05274

  1   306     -0.25769    1.06646
  1   307     -0.24189    0.98752
  1   308     -0.22776    0.91709
  1   309     -0.18524    0.71262


Fermi level: -0.24438

No gap

Forces in eV/Ang:
  0 Pd   -0.00291   -0.00209   -0.00044
  1 Pd    0.00452    0.00373    0.02161
  2 Pd    0.00641   -0.00383    0.01890
  3 Pd   -0.00894    0.00143    0.01469
  4 Pd   -0.01114   -0.02087   -0.03361
  5 Pd    0.00866    0.02170   -0.00699
  6 Pd   -0.02051   -0.00840   -0.01614
  7 Pd   -0.00100   -0.01066   -0.02417
  8 Pd   -0.01104    0.00083    0.01884
  9 Pd    0.00599    0.01664   -0.03709
 10 Pd   -0.00855    0.00735    0.00363
 11 Au    0.00005   -0.00574   -0.00348
 12 Pd    0.00848    0.00509   -0.00806
 13 Pd    0.00896   -0.00011    0.00653
 14 Pd    0.01679    0.00953    0.02221
 15 Pd    0.01065   -0.01499    0.02006
 16 Pd   -0.00363    0.00659    0.01120
 17 Au   -0.00646    0.00649    0.02430
 18 Pd   -0.01691   -0.00105   -0.00253
 19 Pd    0.00312   -0.00093   -0.02116
 20 Pd    0.00256    0.00731    0.03515
 21 Au    0.00672    0.00091   -0.01247
 22 Pd   -0.00931    0.01005    0.01861
 23 Pd    0.00271    0.01374    0.00150
 24 Pd    0.00530   -0.00765   -0.00563
 25 Au    0.01319   -0.02857   -0.00060
 26 Pd   -0.01256   -0.00525   -0.00487
 27 Pd    0.02442   -0.02040   -0.00554
 28 Pd   -0.00321    0.00124   -0.01699
 29 Pd    0.01533    0.00329    0.01990
 30 Pd   -0.00537   -0.00754   -0.00198
 31 Pd    0.00680    0.00030   -0.00594
 32 Au   -0.00556   -0.00067    0.00348
 33 Pd   -0.00060   -0.00473   -0.01451
 34 Au   -0.01535   -0.00219    0.01602
 35 Pd   -0.01182    0.02135   -0.01725
 36 Pd   -0.01099    0.00651   -0.03499
 37 Pd    0.00857    0.02233    0.00913
 38 Au    0.00437   -0.01939   -0.03228
 39 Pd    0.01231   -0.00660    0.00250
 40 Au   -0.00305    0.01046    0.01303

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.005    15.004   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     73.429    73.429   1.3% ||
Hamiltonian:                                 9.708     0.069   0.0% |
 Atomic:                                     1.581     0.861   0.0% |
  XC Correction:                             0.719     0.719   0.0% |
 Calculate atomic Hamiltonians:              5.161     5.161   0.1% |
 Communicate:                                0.005     0.005   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 2.845     2.845   0.0% |
LCAO initialization:                        75.273     0.401   0.0% |
 LCAO eigensolver:                           6.071     0.002   0.0% |
  Calculate projections:                     0.038     0.038   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.383     0.383   0.0% |
  Potential matrix:                          5.555     5.555   0.1% |
  Sum over cells:                            0.054     0.054   0.0% |
 LCAO to grid:                              67.472    67.472   1.1% |
 Set positions (LCAO WFS):                   1.329     0.296   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.723     0.723   0.0% |
  ST tci:                                    0.239     0.239   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.560     0.560   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                                5670.728     0.384   0.0% |
 Davidson:                                4981.527   947.896  16.1% |-----|
  Apply H:                                 515.157   503.326   8.6% |--|
   HMM T:                                   11.831    11.831   0.2% |
  Subspace diag:                           878.850     0.036   0.0% |
   calc_h_matrix:                          652.083   136.232   2.3% ||
    Apply H:                               515.851   502.842   8.6% |--|
     HMM T:                                 13.009    13.009   0.2% |
   diagonalize:                             15.272    15.272   0.3% |
   rotate_psi:                             211.459   211.459   3.6% ||
  calc. matrices:                         1823.705   812.580  13.8% |-----|
   Apply H:                               1011.125   987.722  16.8% |------|
    HMM T:                                  23.403    23.403   0.4% |
  diagonalize:                             461.265   461.265   7.9% |--|
  rotate_psi:                              354.654   354.654   6.0% |-|
 Density:                                  427.495     0.008   0.0% |
  Atomic density matrices:                   1.573     1.573   0.0% |
  Mix:                                     174.971   174.971   3.0% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          250.836   250.830   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              244.723     1.535   0.0% |
  Atomic:                                   37.982    20.261   0.3% |
   XC Correction:                           17.720    17.720   0.3% |
  Calculate atomic Hamiltonians:           136.707   136.707   2.3% ||
  Communicate:                               0.114     0.114   0.0% |
  Poisson:                                   1.057     1.057   0.0% |
  XC 3D grid:                               67.328    67.328   1.1% |
 Orthonormalize:                            16.599     0.003   0.0% |
  calc_s_matrix:                             2.711     2.711   0.0% |
  inverse-cholesky:                          0.245     0.245   0.0% |
  projections:                               9.066     9.066   0.2% |
  rotate_psi_s:                              4.574     4.574   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      27.332    27.332   0.5% |
-------------------------------------------------------------------
Total:                                              5872.067 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 12:52:41 2023
