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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 10:17:14 2023
Arch:   x86_64
Pid:    70583
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -9041063.528220

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.30 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Au     Pd Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Au Pd     Au Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Au Pd     Au  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    PdPd      Au   |  
 |   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 Pd     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 Pd     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 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     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 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 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 10:19:18  -151.884300
iter:   2 10:20:03  -142.608878  -1.28  -1.20
iter:   3 10:20:49  -154.969351  -1.41  -1.27
iter:   4 10:21:33  -137.404213  -1.39  -1.22
iter:   5 10:22:16  -127.083281  -0.67  -1.32
iter:   6 10:23:00  -121.566346  -1.69  -1.68
iter:   7 10:23:44  -119.090770  -2.19  -1.79
iter:   8 10:24:26  -117.951161  -2.00  -1.86
iter:   9 10:25:09  -120.251198  -2.29  -2.01
iter:  10 10:25:54  -117.685950  -2.65  -1.91
iter:  11 10:26:38  -117.631301  -3.24  -2.17
iter:  12 10:27:21  -117.461599c -3.16  -2.21
iter:  13 10:28:05  -117.291663  -3.06  -2.32
iter:  14 10:28:48  -117.192417c -3.21  -2.47
iter:  15 10:29:31  -117.408264c -3.21  -2.65
iter:  16 10:30:15  -117.165967c -3.79  -2.43
iter:  17 10:30:59  -117.128848c -4.45  -2.71
iter:  18 10:31:42  -117.122440c -4.19  -2.87
iter:  19 10:32:26  -117.117605c -4.50  -2.96
iter:  20 10:33:09  -117.118569c -4.83  -3.06
iter:  21 10:33:52  -117.116725c -5.07  -3.11
iter:  22 10:34:35  -117.120121c -4.98  -3.24
iter:  23 10:35:20  -117.116715c -5.09  -3.26
iter:  24 10:36:04  -117.115674c -5.44  -3.42
iter:  25 10:36:47  -117.115025c -5.74  -3.68
iter:  26 10:37:30  -117.115087c -6.11  -3.81
iter:  27 10:38:14  -117.115076c -6.06  -3.92
iter:  28 10:38:56  -117.115081c -6.69  -4.06c
iter:  29 10:39:41  -117.115278c -6.89  -4.17c
iter:  30 10:40:26  -117.115191c -6.84  -4.22c
iter:  31 10:41:10  -117.115262c -7.28  -4.36c
iter:  32 10:41:52  -117.115240c -7.85c -4.46c

Converged after 32 iterations.

Dipole moment: (-4.669371, 0.289109, 0.017956) |e|*Ang

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

Kinetic:       -188.609898
Potential:      +19.159805
External:        +0.000000
XC:             +56.258212
Entropy (-ST):   -2.187391
Local:           -2.829664
--------------------------
Free energy:   -118.208936
Extrapolated:  -117.115240

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36127    1.44646
  0   304     -0.32174    1.27532
  0   305     -0.29613    1.15335
  0   306     -0.26095    0.97866

  1   303     -0.32194    1.27624
  1   304     -0.29278    1.13694
  1   305     -0.27501    1.04892
  1   306     -0.25777    0.96281


Fermi level: -0.26521

No gap

Forces in eV/Ang:
  0 Pd    0.12730    0.12515   -0.03402
  1 Pd   -0.08486   -0.10568    0.18824
  2 Pd    0.11447    0.10254   -0.05005
  3 Pd   -0.00532    0.34979   -0.20393
  4 Pd    0.14035    0.42867    0.24780
  5 Pd    0.00594   -0.11769   -0.15959
  6 Pd   -0.00025   -0.15781   -0.09378
  7 Pd   -0.00099    0.08810    0.33279
  8 Pd    0.08326   -0.07817   -0.20127
  9 Pd    0.00454   -0.25656    0.08476
 10 Pd   -0.01738   -0.13118    0.11016
 11 Pd   -0.08319    0.08121   -0.09560
 12 Au    0.17645   -0.16229   -0.47993
 13 Pd   -0.16785   -0.34308   -0.15144
 14 Pd   -0.12560   -0.40148   -0.00457
 15 Au    0.00205    0.16105    0.20194
 16 Pd   -0.15241    0.17344    0.31498
 17 Au   -0.00795   -0.15043    0.14678
 18 Pd   -0.17652    0.06412    0.12896
 19 Pd    0.00189    0.24271    0.11733
 20 Au   -0.00769    0.00354   -0.53275
 21 Pd   -0.13078    0.12902   -0.03692
 22 Pd    0.08165    0.03897    0.04530
 23 Pd   -0.11004   -0.04549    0.05953
 24 Au    0.00963    0.50901   -0.31137
 25 Pd   -0.13387    0.41543    0.27424
 26 Pd   -0.00404    0.14502    0.12519
 27 Pd   -0.00022   -0.16055   -0.09582
 28 Pd    0.00290   -0.03918    0.08741
 29 Pd   -0.08326   -0.07862   -0.19724
 30 Au   -0.00286   -0.00892    0.27177
 31 Au    0.02323   -0.17650   -0.47882
 32 Pd    0.07672   -0.05227   -0.23204
 33 Au   -0.17477    0.06108   -0.29496
 34 Pd    0.17051   -0.34235   -0.08712
 35 Pd    0.12651   -0.41089    0.00293
 36 Au   -0.00287   -0.18309    0.55017
 37 Pd    0.15281    0.17451    0.31443
 38 Pd    0.00813    0.05120    0.19266
 39 Pd    0.17813    0.06623    0.12220
 40 Pd   -0.00263   -0.00950   -0.21420

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000940    0.012515    9.996598    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.985170    1.994880   10.018824    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999657    2.015701   12.000442    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993125    0.034979   11.985054    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002244    0.042867   14.035675    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994251    1.993678   13.994936    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988184    1.989666   16.006965    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993557    0.008810   16.049621    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996535   -0.007817   18.001662    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994111    1.979791   18.030265    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986471    3.997777   10.011016    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985337    6.024463    9.990440    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.005855    6.000113   11.957455    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.976872    3.976586   11.990304    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975649    3.970747   14.010438    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993862    6.032447   14.031089    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.972968    6.033686   16.047840    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992861    3.995851   16.031020    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.970557    4.017307   18.034685    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993845    6.040613   18.033523    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992888    4.011249   19.973962    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986026    0.012902    9.996308    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.990927    2.009344   10.004530    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988100    2.000898   12.011401    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.983725    0.050901   11.974310    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985717    0.041543   14.038319    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982358    2.019949   14.023413    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999082    1.989393   16.006760    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983052   -0.003918   16.025083    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.990778   -0.007862   18.002065    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982476    2.004556   18.048967    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.001427    3.993245    9.952118    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.990434    6.011115    9.976796    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.981627    6.022450   11.975951    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.999813    3.976659   11.996736    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.011755    3.969806   14.011188    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982475    5.998034   14.065912    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.014385    6.033793   16.047785    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983575    4.016014   16.035608    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.016917    4.017518   18.034009    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982499    6.015392   18.000370    ( 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 10:42:59  -126.675460  -1.33
iter:   2 10:43:42  -176.948930  -1.06  -1.75
iter:   3 10:44:24  -123.600054  -1.68  -1.33
iter:   4 10:45:09  -118.360614  -2.07  -1.91
iter:   5 10:45:53  -117.721579  -2.69  -2.23
iter:   6 10:46:35  -118.168329  -2.77  -2.41
iter:   7 10:47:18  -117.396583  -3.18  -2.22
iter:   8 10:48:01  -117.365885  -3.78  -2.71
iter:   9 10:48:45  -117.348920c -3.65  -2.82
iter:  10 10:49:28  -117.348709c -4.30  -2.97
iter:  11 10:50:11  -117.345508c -4.69  -3.04
iter:  12 10:50:55  -117.357913c -4.62  -3.12
iter:  13 10:51:38  -117.345567c -4.72  -2.97
iter:  14 10:52:22  -117.343500c -4.80  -3.26
iter:  15 10:53:06  -117.343636c -5.12  -3.42
iter:  16 10:53:48  -117.343066c -5.20  -3.53
iter:  17 10:54:29  -117.342809c -5.35  -3.68
iter:  18 10:55:13  -117.343245c -5.41  -3.72
iter:  19 10:55:56  -117.343779c -5.56  -3.71
iter:  20 10:56:38  -117.342273c -5.58  -3.43
iter:  21 10:57:21  -117.342195c -6.37  -4.04c
iter:  22 10:58:04  -117.342083c -6.53  -4.17c
iter:  23 10:58:47  -117.342062c -6.78  -4.34c
iter:  24 10:59:26  -117.342067c -6.72  -4.38c
iter:  25 11:00:10  -117.342163c -6.86  -4.43c
iter:  26 11:00:53  -117.342046c -7.30  -4.71c
iter:  27 11:01:36  -117.342132c -7.48c -4.50c

Converged after 27 iterations.

Dipole moment: (-4.482614, -8.158825, 0.020129) |e|*Ang

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

Kinetic:       -190.189695
Potential:      +20.050848
External:        +0.000000
XC:             +56.749056
Entropy (-ST):   -2.196849
Local:           -2.853916
--------------------------
Free energy:   -118.440557
Extrapolated:  -117.342132

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35290    1.40492
  0   304     -0.32193    1.26800
  0   305     -0.29906    1.15899
  0   306     -0.26027    0.96639

  1   303     -0.32733    1.29287
  1   304     -0.27920    1.06097
  1   305     -0.27408    1.03544
  1   306     -0.26173    0.97370


Fermi level: -0.26699

No gap

Forces in eV/Ang:
  0 Pd    0.06532    0.09635   -0.09704
  1 Pd   -0.03262   -0.03235   -0.03904
  2 Pd    0.01698   -0.02935   -0.00270
  3 Pd   -0.04219   -0.00440    0.00457
  4 Pd   -0.03555   -0.00396   -0.06667
  5 Pd   -0.00357    0.01632    0.02228
  6 Pd   -0.03469    0.01222    0.12363
  7 Pd   -0.00274    0.01182    0.12751
  8 Pd   -0.00288    0.01422   -0.01835
  9 Pd    0.00327   -0.13687    0.06342
 10 Pd   -0.01111   -0.14660   -0.09217
 11 Pd    0.01184    0.01572   -0.15277
 12 Au   -0.10333    0.10284    0.15287
 13 Pd    0.07921   -0.00815   -0.02025
 14 Pd    0.04260   -0.01077    0.04244
 15 Au   -0.02226   -0.01722    0.03129
 16 Pd    0.09426   -0.01260    0.08381
 17 Au   -0.00440    0.00591    0.08906
 18 Pd   -0.12156   -0.00660    0.03660
 19 Pd    0.00149    0.12323    0.05299
 20 Au   -0.00586   -0.00804   -0.34007
 21 Pd   -0.07152    0.09944   -0.10055
 22 Pd    0.03784    0.07549   -0.12785
 23 Pd   -0.02275    0.07427   -0.05234
 24 Au    0.04998   -0.15725    0.13212
 25 Pd    0.04019    0.00167    0.00280
 26 Pd    0.00462   -0.01414    0.08836
 27 Pd    0.03440    0.01381    0.12534
 28 Pd    0.00521    0.12141    0.06215
 29 Pd    0.00373    0.01289   -0.01479
 30 Au   -0.00155   -0.04980    0.15224
 31 Au    0.00620   -0.08709   -0.24387
 32 Pd   -0.00278   -0.02165   -0.07963
 33 Au    0.09377   -0.03400    0.05341
 34 Pd   -0.06812    0.03544   -0.03045
 35 Pd   -0.03928   -0.01435   -0.03959
 36 Au    0.01790    0.08873   -0.25702
 37 Pd   -0.09533   -0.01454    0.08981
 38 Pd    0.00569   -0.12722    0.20347
 39 Pd    0.11891   -0.00463    0.02952
 40 Pd   -0.00112    0.01852    0.00405

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.010208    0.024975    9.985828    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.980130    1.989465   10.018395    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.003640    2.014626   11.999193    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.988626    0.041285   11.981586    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001253    0.050744   14.033520    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993993    1.993104   13.994171    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984564    1.987887   16.018034    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993252    0.011745   16.069345    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.997846   -0.007847   17.995857    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994539    1.960566   18.038514    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984977    3.979964   10.003542    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984962    6.027671    9.972671    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.998499    6.007692   11.964104    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981880    3.969102   11.985265    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.977659    3.961861   14.014772    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.991582    6.033768   14.038255    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.979843    6.035727   16.062665    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992250    3.993558   16.043139    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.954475    4.017859   18.040993    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994038    6.058148   18.041313    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992128    4.010479   19.928222    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.976044    0.025759    9.985116    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.996449    2.017965    9.992083    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.983602    2.007758   12.007098    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.989119    0.044358   11.982056    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.987316    0.049751   14.043914    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.021280   14.035042    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002662    1.987727   16.017969    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983651    0.007977   16.033250    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.989556   -0.008039   17.996710    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982258    1.999194   18.070087    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.002523    3.980756    9.917446    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.991628    6.007848    9.964011    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.988020    6.020088   11.975813    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.996012    3.973732   11.991877    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.010109    3.960364   14.007119    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.984284    6.003739   14.049768    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.007406    6.035653   16.063225    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984325    4.003747   16.060536    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.032754    4.018316   18.039448    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982331    6.017138   17.996649    ( 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 11:02:43  -122.543799  -2.04
iter:   2 11:03:27  -164.478285  -1.23  -1.86
iter:   3 11:04:12  -121.960101  -1.84  -1.40
iter:   4 11:04:57  -117.800362  -2.30  -2.02
iter:   5 11:05:41  -117.482606  -3.05  -2.50
iter:   6 11:06:25  -117.514177  -3.57  -2.74
iter:   7 11:07:10  -117.412140c -3.96  -2.66
iter:   8 11:07:54  -117.407196c -4.24  -3.02
iter:   9 11:08:37  -117.401039c -4.42  -3.07
iter:  10 11:09:22  -117.398890c -4.85  -3.24
iter:  11 11:10:06  -117.397911c -5.32  -3.34
iter:  12 11:10:50  -117.396310c -5.06  -3.44
iter:  13 11:11:34  -117.397458c -5.69  -3.61
iter:  14 11:12:17  -117.396352c -5.77  -3.66
iter:  15 11:13:01  -117.396352c -5.87  -3.67
iter:  16 11:13:45  -117.396238c -6.06  -3.83
iter:  17 11:14:30  -117.396259c -6.21  -3.97
iter:  18 11:15:07  -117.396081c -6.14  -4.07c
iter:  19 11:15:50  -117.395784c -6.64  -4.31c
iter:  20 11:16:45  -117.395965c -6.92  -4.09c
iter:  21 11:17:39  -117.395918c -7.14  -4.49c
iter:  22 11:18:30  -117.395952c -7.31  -4.65c
iter:  23 11:19:23  -117.395954c -7.56c -4.75c

Converged after 23 iterations.

Dipole moment: (-4.295886, -10.690177, 0.018348) |e|*Ang

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

Kinetic:       -193.502703
Potential:      +22.784071
External:        +0.000000
XC:             +57.293451
Entropy (-ST):   -2.195665
Local:           -2.872941
--------------------------
Free energy:   -118.493786
Extrapolated:  -117.395954

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35337    1.39583
  0   304     -0.32287    1.26012
  0   305     -0.30028    1.15206
  0   306     -0.26136    0.95868

  1   303     -0.32835    1.28546
  1   304     -0.27966    1.05011
  1   305     -0.27182    1.01099
  1   306     -0.26333    0.96853


Fermi level: -0.26963

No gap

Forces in eV/Ang:
  0 Pd   -0.00178    0.03143   -0.06110
  1 Pd   -0.00649    0.01024   -0.08736
  2 Pd   -0.05913   -0.00972    0.01297
  3 Pd    0.02287   -0.10775    0.03688
  4 Pd    0.00102   -0.03412    0.01542
  5 Pd    0.00194    0.01106    0.08501
  6 Pd    0.00766    0.03465    0.09983
  7 Pd   -0.00626    0.01149   -0.05831
  8 Pd   -0.05061    0.02301    0.07334
  9 Pd    0.00199   -0.06569    0.03995
 10 Pd    0.01426   -0.03533   -0.02969
 11 Pd    0.00541   -0.02009   -0.02666
 12 Au    0.03148   -0.01493   -0.00004
 13 Pd    0.04448    0.12383   -0.05388
 14 Pd    0.01265    0.05585    0.04724
 15 Au    0.00994   -0.01433   -0.00783
 16 Pd    0.00081   -0.03619   -0.05032
 17 Au    0.01008   -0.00625    0.09378
 18 Pd   -0.07847   -0.01695    0.01869
 19 Pd   -0.00022    0.06442    0.04736
 20 Au   -0.00357   -0.00931   -0.15576
 21 Pd   -0.00106    0.05026   -0.01657
 22 Pd    0.01580   -0.02004   -0.05224
 23 Pd    0.06476    0.00333   -0.07351
 24 Au   -0.03760   -0.00765   -0.03989
 25 Pd    0.00238   -0.04744   -0.00830
 26 Pd   -0.00062    0.00138    0.01224
 27 Pd   -0.00674    0.05459    0.10020
 28 Pd    0.00845   -0.00227   -0.00646
 29 Pd    0.05226    0.02249    0.07595
 30 Au   -0.00093   -0.07615    0.17290
 31 Au   -0.01868   -0.00740   -0.13143
 32 Pd   -0.00504   -0.00470   -0.02955
 33 Au   -0.02226   -0.03219   -0.05665
 34 Pd   -0.04687    0.02637   -0.03785
 35 Pd   -0.01215    0.06592    0.04560
 36 Au   -0.00811   -0.02297    0.04491
 37 Pd   -0.00075   -0.05051   -0.06354
 38 Pd   -0.00640    0.01759   -0.01167
 39 Pd    0.07291   -0.01648    0.01257
 40 Pd    0.00071    0.05219    0.03741

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.014699    0.035085    9.973167    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.976643    1.987842   10.008093    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998435    2.013502   12.000031    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.989587    0.032194   11.983653    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001758    0.052213   14.035981    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994165    1.993601   14.003822    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983984    1.990660   16.035058    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992313    0.014984   16.072272    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.992401   -0.005359   18.001603    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995005    1.942404   18.047669    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986061    3.967014    9.997147    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985019    6.026943    9.961055    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.000369    6.008119   11.964226    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.988778    3.979785   11.975327    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.979430    3.962896   14.022665    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.991886    6.033419   14.041492    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982039    6.032960   16.064402    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993232    3.990911   16.061213    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.936487    4.016292   18.046841    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994102    6.075341   18.051407    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.991300    4.008976   19.885520    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.970862    0.038473    9.977960    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.001318    2.019334    9.980286    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989332    2.010880   11.996167    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.986681    0.043462   11.978507    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.987547    0.049580   14.046827    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982833    2.022857   14.042335    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003340    1.993087   16.035088    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.985009    0.012587   16.036440    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.995250   -0.005683   18.003007    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982029    1.987077   18.102887    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.000734    3.973420    9.882938    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.991934    6.005540    9.953393    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.986925    6.015294   11.966813    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.989344    3.973896   11.984438    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.008564    3.962396   14.011224    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.984008    6.002209   14.051704    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.005175    6.030979   16.063531    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983875    4.001007   16.070881    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.049934    4.016928   18.044099    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982335    6.024523   17.998617    ( 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 11:20:43  -120.871294  -2.19
iter:   2 11:21:30  -150.669324  -1.41  -1.95
iter:   3 11:22:23  -120.515847  -1.99  -1.48
iter:   4 11:23:17  -117.672007  -2.47  -2.10
iter:   5 11:24:11  -117.484679  -3.28  -2.60
iter:   6 11:25:05  -117.514131c -3.87  -2.82
iter:   7 11:25:58  -117.438898c -4.12  -2.74
iter:   8 11:26:53  -117.434316c -4.34  -3.10
iter:   9 11:27:46  -117.430806c -4.70  -3.17
iter:  10 11:28:40  -117.428551c -5.15  -3.32
iter:  11 11:29:34  -117.428311c -5.48  -3.44
iter:  12 11:30:27  -117.426778c -5.31  -3.52
iter:  13 11:31:20  -117.427044c -5.81  -3.78
iter:  14 11:32:14  -117.426740c -6.04  -3.89
iter:  15 11:33:07  -117.426605c -5.98  -3.75
iter:  16 11:33:59  -117.426672c -6.37  -3.93
iter:  17 11:34:54  -117.426633c -6.70  -4.18c
iter:  18 11:35:49  -117.426748c -6.59  -4.26c
iter:  19 11:36:44  -117.426594c -6.95  -4.33c
iter:  20 11:37:37  -117.426666c -7.24  -4.56c
iter:  21 11:38:32  -117.426586c -7.35  -4.50c
iter:  22 11:39:27  -117.426581c -7.69c -4.82c

Converged after 22 iterations.

Dipole moment: (-4.168018, -11.897363, 0.014995) |e|*Ang

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

Kinetic:       -197.558546
Potential:      +26.148333
External:        +0.000000
XC:             +57.959111
Entropy (-ST):   -2.193307
Local:           -2.878825
--------------------------
Free energy:   -118.523234
Extrapolated:  -117.426581

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35820    1.39562
  0   304     -0.32695    1.25635
  0   305     -0.30313    1.14214
  0   306     -0.26517    0.95333

  1   303     -0.32955    1.26843
  1   304     -0.28478    1.05127
  1   305     -0.27404    0.99764
  1   306     -0.26577    0.95629


Fermi level: -0.27451

No gap

Forces in eV/Ang:
  0 Pd   -0.02196   -0.02225   -0.00282
  1 Pd    0.00044    0.01825   -0.02663
  2 Pd    0.00662    0.01288    0.02903
  3 Pd    0.02277   -0.01737    0.01059
  4 Pd   -0.01403   -0.02246    0.01749
  5 Pd    0.01700    0.03770    0.00924
  6 Pd   -0.01513    0.02311    0.05106
  7 Pd    0.00668   -0.01684   -0.05928
  8 Pd   -0.03904   -0.00891    0.07473
  9 Pd    0.00044   -0.04722    0.01407
 10 Pd    0.01402    0.02567    0.00083
 11 Pd   -0.00461   -0.01011   -0.01148
 12 Au   -0.00705   -0.02761   -0.05967
 13 Pd    0.01064    0.02073   -0.02561
 14 Pd    0.01376    0.03353    0.00749
 15 Au    0.01640   -0.03551   -0.00084
 16 Pd   -0.00479   -0.01404   -0.02924
 17 Au   -0.00168    0.02301    0.08292
 18 Pd   -0.06438   -0.00358   -0.00577
 19 Pd    0.00122    0.05042   -0.02282
 20 Au   -0.00044   -0.00945    0.01542
 21 Pd    0.01478   -0.00171    0.00147
 22 Pd    0.00172   -0.03598   -0.03306
 23 Pd   -0.00235    0.01024   -0.01881
 24 Au   -0.02309   -0.01949   -0.05276
 25 Pd    0.01130   -0.01732   -0.01596
 26 Pd   -0.01187    0.00338   -0.01776
 27 Pd    0.01917    0.01489    0.04169
 28 Pd   -0.00580   -0.01637   -0.01462
 29 Pd    0.04086   -0.01190    0.06322
 30 Au   -0.00042   -0.04169    0.10920
 31 Au   -0.01123    0.01823   -0.05658
 32 Pd    0.00340    0.00264    0.00670
 33 Au    0.00804   -0.01180   -0.07023
 34 Pd   -0.01300    0.03609   -0.02396
 35 Pd   -0.01540    0.02864    0.03288
 36 Au   -0.00973   -0.01755    0.03027
 37 Pd    0.00742   -0.00902   -0.03371
 38 Pd   -0.00040    0.00889   -0.03756
 39 Pd    0.05898   -0.00081    0.00210
 40 Pd   -0.00163    0.05088    0.03599

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.015003    0.037779    9.966333    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.974387    1.988776   10.000977    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998992    2.014959   12.004417    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992264    0.028632   11.984906    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.999581    0.051394   14.039018    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996779    1.999350   14.007784    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.980580    1.994499   16.050610    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992993    0.014115   16.069078    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985158   -0.006062   18.013254    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995317    1.924871   18.054619    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988161    3.962686    9.993616    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984180    6.026016    9.951415    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.998111    6.005764   11.956405    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993579    3.984042   11.967122    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.982493    3.965922   14.027203    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993940    6.028263   14.044212    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983555    6.030596   16.064271    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993103    3.993027   16.082400    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.917185    4.015457   18.049307    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994358    6.092657   18.052844    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.990797    4.006889   19.863724    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.969069    0.045201    9.973292    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.004429    2.016345    9.968669    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989462    2.015050   11.989033    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.983749    0.038880   11.971056    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.989674    0.049149   14.046772    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981119    2.024261   14.044692    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.007386    1.996442   16.049256    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.984661    0.014337   16.037198    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.002868   -0.006923   18.013157    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.981841    1.975761   18.134750    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.998764    3.970878    9.855206    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.992893    6.004429    9.948003    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.989326    6.011522   11.953123    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984547    3.978577   11.977304    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.005404    3.964815   14.016493    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982873    6.000356   14.053274    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004029    6.028787   16.062444    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983874    3.998564   16.074416    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.068106    4.016635   18.047209    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982042    6.034964   18.003692    ( 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 11:40:49  -118.442392  -2.42
iter:   2 11:41:43  -124.449334  -2.10  -2.22
iter:   3 11:42:38  -118.200730  -2.44  -1.85
iter:   4 11:43:31  -117.489509  -3.19  -2.33
iter:   5 11:44:26  -117.459174  -3.80  -2.87
iter:   6 11:45:19  -117.446594c -4.39  -3.00
iter:   7 11:46:13  -117.442273c -4.73  -3.22
iter:   8 11:47:06  -117.441620c -4.80  -3.37
iter:   9 11:48:00  -117.440575c -5.43  -3.48
iter:  10 11:48:53  -117.440942c -5.65  -3.51
iter:  11 11:49:46  -117.440375c -5.49  -3.66
iter:  12 11:50:41  -117.440179c -5.96  -3.85
iter:  13 11:51:35  -117.440003c -6.40  -4.04c
iter:  14 11:52:29  -117.440043c -6.30  -4.01c
iter:  15 11:53:25  -117.439819c -6.47  -4.28c
iter:  16 11:54:19  -117.440069c -6.75  -4.13c
iter:  17 11:55:11  -117.440008c -7.26  -4.50c
iter:  18 11:56:06  -117.440048c -7.42c -4.65c

Converged after 18 iterations.

Dipole moment: (-3.988884, -11.846197, 0.011015) |e|*Ang

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

Kinetic:       -201.143722
Potential:      +29.112452
External:        +0.000000
XC:             +58.577016
Entropy (-ST):   -2.190373
Local:           -2.890606
--------------------------
Free energy:   -118.535234
Extrapolated:  -117.440048

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36355    1.39477
  0   304     -0.33273    1.25741
  0   305     -0.30762    1.13691
  0   306     -0.26989    0.94921

  1   303     -0.33105    1.24954
  1   304     -0.29131    1.05619
  1   305     -0.27833    0.99134
  1   306     -0.26823    0.94092


Fermi level: -0.28006

No gap

Forces in eV/Ang:
  0 Pd   -0.01387   -0.02776    0.02533
  1 Pd   -0.00327    0.00579    0.00167
  2 Pd   -0.00333    0.00317    0.01289
  3 Pd    0.00209    0.00398    0.00569
  4 Pd    0.00030   -0.00328   -0.00261
  5 Pd    0.00644    0.02269    0.01792
  6 Pd   -0.00724   -0.01209   -0.00635
  7 Pd    0.00222    0.00859   -0.03712
  8 Pd   -0.01190   -0.02667    0.03269
  9 Pd    0.00208   -0.01146   -0.00010
 10 Pd    0.00296    0.02905    0.00217
 11 Pd   -0.00712    0.00356   -0.00005
 12 Au    0.02313   -0.00941   -0.01575
 13 Pd   -0.00440   -0.00349   -0.00440
 14 Pd    0.00572    0.00763   -0.01037
 15 Au    0.00720   -0.01831   -0.04477
 16 Pd   -0.02354    0.01585   -0.00259
 17 Au   -0.00160   -0.00606    0.04712
 18 Pd   -0.01031    0.01503    0.01746
 19 Pd    0.00097   -0.00689   -0.01308
 20 Au   -0.00134    0.00378    0.04265
 21 Pd    0.00965   -0.02042   -0.00149
 22 Pd   -0.00084   -0.02024    0.00998
 23 Pd    0.00315    0.00961    0.00391
 24 Au    0.00164    0.03051   -0.01586
 25 Pd    0.00155    0.00310   -0.02625
 26 Pd   -0.00403    0.00416   -0.04595
 27 Pd    0.00811   -0.01734   -0.00245
 28 Pd   -0.00215   -0.00829   -0.00401
 29 Pd    0.01312   -0.02689    0.03007
 30 Au   -0.00230   -0.01444    0.03900
 31 Au    0.00269    0.01532   -0.00202
 32 Pd    0.00303    0.00133   -0.01929
 33 Au   -0.01954   -0.00465   -0.02331
 34 Pd    0.00266   -0.01474   -0.00739
 35 Pd   -0.00419    0.00458    0.01359
 36 Au   -0.00572   -0.01063    0.00369
 37 Pd    0.02537    0.01742   -0.00030
 38 Pd   -0.00037    0.00963   -0.03737
 39 Pd    0.00942    0.01475    0.01943
 40 Pd   -0.00100    0.02647    0.01695

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.631    15.631   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     87.294    87.294   1.5% ||
Hamiltonian:                                11.820     0.076   0.0% |
 Atomic:                                     2.210     1.475   0.0% |
  XC Correction:                             0.735     0.735   0.0% |
 Calculate atomic Hamiltonians:              6.494     6.494   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 2.992     2.992   0.1% |
LCAO initialization:                        72.096     0.390   0.0% |
 LCAO eigensolver:                           5.993     0.002   0.0% |
  Calculate projections:                     0.041     0.041   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.302     0.302   0.0% |
  Potential matrix:                          5.575     5.575   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              64.404    64.404   1.1% |
 Set positions (LCAO WFS):                   1.309     0.249   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.753     0.753   0.0% |
  ST tci:                                    0.237     0.237   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.560     0.560   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                5735.589   152.771   2.6% ||
 Davidson:                                4850.089   973.503  16.4% |------|
  Apply H:                                 478.462   466.216   7.8% |--|
   HMM T:                                   12.246    12.246   0.2% |
  Subspace diag:                           827.590     0.034   0.0% |
   calc_h_matrix:                          605.210   131.948   2.2% ||
    Apply H:                               473.262   460.279   7.7% |--|
     HMM T:                                 12.983    12.983   0.2% |
   diagonalize:                             14.266    14.266   0.2% |
   rotate_psi:                             208.080   208.080   3.5% ||
  calc. matrices:                         1747.489   796.878  13.4% |----|
   Apply H:                                950.611   925.366  15.5% |-----|
    HMM T:                                  25.245    25.245   0.4% |
  diagonalize:                             458.002   458.002   7.7% |--|
  rotate_psi:                              365.042   365.042   6.1% |-|
 Density:                                  449.344     0.007   0.0% |
  Atomic density matrices:                   1.529     1.529   0.0% |
  Mix:                                     187.479   187.479   3.1% ||
  Multipole moments:                         0.094     0.094   0.0% |
  Pseudo density:                          260.235   260.228   4.4% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              266.389     1.670   0.0% |
  Atomic:                                   42.611    25.288   0.4% |
   XC Correction:                           17.323    17.323   0.3% |
  Calculate atomic Hamiltonians:           152.115   152.115   2.6% ||
  Communicate:                               0.041     0.041   0.0% |
  Poisson:                                   1.039     1.039   0.0% |
  XC 3D grid:                               68.913    68.913   1.2% |
 Orthonormalize:                            16.996     0.003   0.0% |
  calc_s_matrix:                             2.579     2.579   0.0% |
  inverse-cholesky:                          0.216     0.216   0.0% |
  projections:                               9.643     9.643   0.2% |
  rotate_psi_s:                              4.556     4.556   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      29.275    29.275   0.5% |
-------------------------------------------------------------------
Total:                                              5952.303 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 11:56:27 2023
