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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 08:16:40 2023
Arch:   x86_64
Pid:    67621
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.30 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    AuPd      AuAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Au    |  
 | Pd |    PdPd      Au   |  
 |   Au        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 Au     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 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 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:18:40  -149.620764
iter:   2 08:19:15  -139.964650  -1.27  -1.20
iter:   3 08:19:56  -136.177248  -1.56  -1.27
iter:   4 08:20:31  -180.172088  -0.79  -1.30
iter:   5 08:21:13  -134.509377  -0.70  -1.22
iter:   6 08:21:47  -120.660632  -1.63  -1.69
iter:   7 08:22:29  -117.427760  -1.89  -1.81
iter:   8 08:23:04  -118.324007  -2.20  -1.85
iter:   9 08:23:46  -115.872891  -2.04  -1.92
iter:  10 08:24:21  -115.686281  -2.74  -2.11
iter:  11 08:25:01  -115.629942c -2.90  -2.15
iter:  12 08:25:38  -115.395186c -3.26  -2.16
iter:  13 08:26:17  -115.358879c -3.04  -2.26
iter:  14 08:26:53  -115.340529c -3.36  -2.39
iter:  15 08:27:33  -115.211800c -3.36  -2.42
iter:  16 08:28:10  -115.184284c -3.45  -2.67
iter:  17 08:28:50  -115.181185c -3.91  -2.90
iter:  18 08:29:27  -115.175066c -4.51  -2.97
iter:  19 08:30:06  -115.170700c -4.56  -3.05
iter:  20 08:30:44  -115.169112c -5.00  -3.18
iter:  21 08:31:22  -115.168842c -5.34  -3.23
iter:  22 08:32:00  -115.168339c -5.14  -3.26
iter:  23 08:32:38  -115.168813c -5.28  -3.33
iter:  24 08:33:15  -115.169020c -5.71  -3.37
iter:  25 08:33:53  -115.169552c -5.50  -3.42
iter:  26 08:34:29  -115.168759c -5.33  -3.53
iter:  27 08:35:08  -115.168531c -6.44  -4.00
iter:  28 08:35:45  -115.168100c -5.93  -4.03c
iter:  29 08:36:24  -115.168002c -6.49  -4.27c
iter:  30 08:36:57  -115.168038c -7.12  -4.40c
iter:  31 08:37:39  -115.168012c -7.21  -4.37c
iter:  32 08:38:13  -115.168039c -7.55c -4.43c

Converged after 32 iterations.

Dipole moment: (-4.030943, -0.134114, 0.033444) |e|*Ang

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

Kinetic:       -188.947277
Potential:      +19.521154
External:        +0.000000
XC:             +58.282202
Entropy (-ST):   -2.245337
Local:           -2.901449
--------------------------
Free energy:   -116.290707
Extrapolated:  -115.168039

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51316    1.47243
  0   299     -0.46100    1.24716
  0   300     -0.45065    1.19800
  0   301     -0.41710    1.03289

  1   298     -0.43153    1.10464
  1   299     -0.41112    1.00301
  1   300     -0.38397    0.86801
  1   301     -0.36272    0.76543


Fermi level: -0.41052

No gap

Forces in eV/Ang:
  0 Pd   -0.00465    0.00472    0.13304
  1 Pd   -0.20495   -0.08681    0.05489
  2 Pd    0.26957    0.00369   -0.05217
  3 Pd   -0.13869    0.02893    0.08029
  4 Pd    0.14091   -0.13874   -0.00416
  5 Pd   -0.11919   -0.12631    0.02507
  6 Pd    0.11084   -0.23768    0.19788
  7 Pd   -0.16043    0.00440   -0.06381
  8 Pd    0.00205    0.00363   -0.24438
  9 Pd   -0.08242   -0.02646   -0.04539
 10 Pd   -0.00624   -0.01381    0.14346
 11 Au   -0.11913    0.12292   -0.30726
 12 Pd   -0.15468    0.00139    0.09594
 13 Pd   -0.28084   -0.02753    0.14475
 14 Pd    0.14208    0.13021   -0.21466
 15 Pd    0.01258    0.12946   -0.14339
 16 Pd   -0.00186    0.24268    0.05169
 17 Au   -0.00896   -0.01022    0.12460
 18 Pd    0.00293    0.00004    0.02251
 19 Pd   -0.08263    0.02234   -0.06847
 20 Pd    0.00625   -0.12295    0.00957
 21 Au    0.30720   -0.11717   -0.52199
 22 Au   -0.37118   -0.20952    0.08309
 23 Pd    0.13555   -0.39000   -0.04514
 24 Pd   -0.13620   -0.27353    0.15685
 25 Au    0.16680   -0.16416    0.00852
 26 Pd   -0.12465   -0.07747    0.11105
 27 Pd    0.16471   -0.11166    0.06780
 28 Au    0.00021   -0.00164    0.30542
 29 Pd    0.08784   -0.02916   -0.02776
 30 Au    0.01337    0.18168   -0.52451
 31 Pd    0.06794    0.08990    0.17420
 32 Pd    0.15384    0.14054    0.20345
 33 Pd    0.28668    0.38524    0.01560
 34 Pd   -0.13855    0.26730   -0.10171
 35 Pd   -0.01092    0.13053   -0.11112
 36 Pd    0.00419    0.08481   -0.03777
 37 Au    0.00826    0.16292    0.30546
 38 Pd   -0.00169    0.00856    0.02482
 39 Pd    0.07567    0.01837   -0.04614

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987744    0.000472   10.013304    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.973162    1.996766   10.005489    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.015166    2.005817   12.000230    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.979787    0.002893   12.013477    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002300   -0.013874   14.010479    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.981737    1.992817   14.013402    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999293    1.981679   16.036130    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977614    0.000440   16.009961    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988414    0.000363   17.997352    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985415    2.002802   18.017251    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987585    4.009514   10.014346    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.981743    6.028634    9.969274    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972741    6.016481   12.015041    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.965572    4.008142   12.019922    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002417    4.023916   13.989428    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994915    6.029288   13.996556    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988023    6.040610   16.021511    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992760    4.009873   16.028802    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988502    4.010899   18.024041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985394    6.018576   18.014943    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999729   -0.012295   10.000957    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.013482    1.993730    9.947801    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.961986    1.984495   12.013756    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.996317   -0.039000   12.000933    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985484   -0.027353   14.026579    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.999441    1.989031   14.011747    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.986639    1.997700   16.027447    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.999232   -0.011166   16.023123    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999125   -0.000164   18.052332    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.991546    2.002531   18.019014    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.000441    4.029063    9.947549    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.989556    6.025332   10.017420    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.014488    6.030396   12.025792    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.011429    4.049419   12.007008    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.985249    4.037625   14.000724    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.981670    6.029396   13.999782    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999523    6.024823   16.012565    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.983587    4.027187   16.046888    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998935    4.011751   18.024271    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.990328    6.018179   18.017176    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:39:34  -119.929984  -1.59
iter:   2 08:40:14  -144.786733  -1.41  -1.88
iter:   3 08:40:56  -117.764267  -2.00  -1.50
iter:   4 08:41:31  -115.722490  -2.34  -2.06
iter:   5 08:42:14  -115.572973  -3.18  -2.39
iter:   6 08:42:51  -115.496248c -3.18  -2.44
iter:   7 08:43:32  -115.350251c -3.75  -2.49
iter:   8 08:44:08  -115.311708c -3.48  -2.75
iter:   9 08:44:51  -115.308808c -4.09  -3.00
iter:  10 08:45:28  -115.307627c -4.76  -3.10
iter:  11 08:46:10  -115.305022c -4.97  -3.13
iter:  12 08:46:46  -115.317657c -4.65  -3.21
iter:  13 08:47:29  -115.304465c -4.64  -3.04
iter:  14 08:48:05  -115.303557c -5.39  -3.38
iter:  15 08:48:47  -115.303368c -5.24  -3.56
iter:  16 08:49:24  -115.303323c -5.46  -3.75
iter:  17 08:50:08  -115.303190c -5.95  -3.83
iter:  18 08:50:45  -115.302972c -6.02  -3.87
iter:  19 08:51:27  -115.303388c -6.21  -4.00c
iter:  20 08:52:03  -115.302791c -6.08  -3.74
iter:  21 08:52:46  -115.302748c -6.77  -4.20c
iter:  22 08:53:21  -115.302766c -6.87  -4.33c
iter:  23 08:54:03  -115.302793c -7.02  -4.47c
iter:  24 08:54:43  -115.302810c -7.30  -4.64c
iter:  25 08:55:21  -115.302838c -7.50c -4.73c

Converged after 25 iterations.

Dipole moment: (-3.288416, 4.457887, 0.037329) |e|*Ang

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

Kinetic:       -193.056210
Potential:      +22.850420
External:        +0.000000
XC:             +58.976373
Entropy (-ST):   -2.256607
Local:           -2.945118
--------------------------
Free energy:   -116.431141
Extrapolated:  -115.302838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51828    1.46794
  0   299     -0.45921    1.20894
  0   300     -0.45619    1.19447
  0   301     -0.42094    1.02071

  1   298     -0.43703    1.10085
  1   299     -0.41429    0.98748
  1   300     -0.38999    0.86678
  1   301     -0.37916    0.81400


Fermi level: -0.41680

No gap

Forces in eV/Ang:
  0 Pd    0.01674   -0.03413    0.04096
  1 Pd   -0.06613   -0.01804   -0.01793
  2 Pd   -0.06997   -0.04196   -0.00776
  3 Pd   -0.07480   -0.13363   -0.03514
  4 Pd    0.02221   -0.04172   -0.02559
  5 Pd   -0.04638   -0.01023    0.13482
  6 Pd   -0.01564    0.03159    0.00124
  7 Pd    0.04908   -0.02990    0.03790
  8 Pd    0.01565   -0.01721   -0.02824
  9 Pd   -0.02938   -0.04141    0.03578
 10 Pd    0.01654    0.02788    0.04309
 11 Au   -0.04981    0.03829   -0.08413
 12 Pd    0.10648    0.04985   -0.02695
 13 Pd    0.05344    0.10855   -0.10766
 14 Pd   -0.01113    0.02931    0.14087
 15 Pd   -0.03101    0.00187   -0.02312
 16 Pd    0.03167   -0.02289   -0.04631
 17 Au   -0.05184    0.03595   -0.03695
 18 Pd    0.02821    0.01262    0.04507
 19 Pd   -0.02939    0.03986   -0.02949
 20 Pd    0.01565   -0.04616    0.03012
 21 Au    0.01565   -0.01821   -0.09483
 22 Au    0.16652    0.07295   -0.10401
 23 Pd    0.01731    0.10314   -0.02971
 24 Pd   -0.00007   -0.00761    0.11997
 25 Au   -0.01847    0.03189   -0.04495
 26 Pd    0.02227   -0.04713   -0.01099
 27 Pd   -0.04678   -0.01199    0.02978
 28 Au   -0.01244   -0.01823    0.16769
 29 Pd    0.03170   -0.04354   -0.01344
 30 Au    0.02137    0.01174   -0.10267
 31 Pd    0.03488    0.04037    0.00756
 32 Pd   -0.09974   -0.03186   -0.08650
 33 Pd   -0.08192   -0.12667   -0.07256
 34 Pd    0.02843   -0.00867   -0.03080
 35 Pd    0.03256    0.00166    0.12842
 36 Pd   -0.02699    0.06284    0.05834
 37 Au    0.04454   -0.03206   -0.10276
 38 Pd   -0.02795    0.01846    0.04180
 39 Pd    0.02577    0.06348    0.05693

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989296   -0.002750   10.018878    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.964283    1.993963   10.004442    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.011763    2.001830   11.998842    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.970891   -0.009592   12.011089    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006171   -0.019592   14.007969    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.975813    1.990278   14.026667    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999155    1.981788   16.038686    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980354   -0.002379   16.012817    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989944   -0.001245   17.991628    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981576    1.998496   18.020130    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989098    4.012024   10.020254    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.975489    6.033828    9.957404    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.981068    6.021289   12.013633    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.967249    4.018234   12.011359    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003098    4.028336   14.000321    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992090    6.031063   13.992568    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991043    6.041400   16.017698    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.987669    4.013201   16.026787    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.991249    4.012111   18.028649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981552    6.022682   18.011265    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.001310   -0.018246   10.003969    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.018769    1.990537    9.932258    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.973415    1.988925   12.004785    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.999650   -0.033893   11.997522    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.983800   -0.031454   14.040040    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.999722    1.990073   14.007533    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.987243    1.992217   16.027759    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.996765   -0.013694   16.026820    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.997932   -0.001936   18.072208    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.995674    1.997988   18.017380    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.002659    4.032429    9.931222    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.993744    6.030319   10.020292    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.006798    6.029066   12.019986    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.007088    4.041991   12.000227    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.986273    4.040085   13.996511    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.984665    6.031163   14.010754    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.996981    6.031907   16.017706    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.987969    4.026112   16.040777    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.996228    4.013630   18.028594    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.993737    6.024506   18.022078    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:56:23  -115.806029  -2.60
iter:   2 08:56:59  -120.368099  -2.32  -2.36
iter:   3 08:57:41  -115.498580  -2.74  -1.90
iter:   4 08:58:16  -115.338736  -3.49  -2.63
iter:   5 08:59:00  -115.333136c -4.37  -3.10
iter:   6 08:59:36  -115.328050c -4.48  -3.17
iter:   7 09:00:18  -115.326342c -4.83  -3.34
iter:   8 09:00:55  -115.325951c -5.20  -3.49
iter:   9 09:01:37  -115.326214c -5.64  -3.61
iter:  10 09:02:15  -115.326971c -5.68  -3.65
iter:  11 09:02:55  -115.326141c -5.87  -3.62
iter:  12 09:03:37  -115.326123c -6.16  -3.88
iter:  13 09:04:13  -115.326011c -6.33  -3.98
iter:  14 09:04:56  -115.325853c -6.38  -4.10c
iter:  15 09:05:32  -115.325769c -6.36  -4.26c
iter:  16 09:06:15  -115.325710c -7.00  -4.29c
iter:  17 09:06:50  -115.325721c -7.50c -4.36c

Converged after 17 iterations.

Dipole moment: (-3.047413, 6.073697, 0.038713) |e|*Ang

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

Kinetic:       -194.985821
Potential:      +24.427730
External:        +0.000000
XC:             +59.293570
Entropy (-ST):   -2.255791
Local:           -2.933304
--------------------------
Free energy:   -116.453617
Extrapolated:  -115.325721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51904    1.46052
  0   299     -0.46236    1.21137
  0   300     -0.45838    1.19227
  0   301     -0.42341    1.01986

  1   298     -0.44028    1.10382
  1   299     -0.41760    0.99080
  1   300     -0.39284    0.86779
  1   301     -0.38202    0.81503


Fermi level: -0.41944

No gap

Forces in eV/Ang:
  0 Pd   -0.00537   -0.01243   -0.01738
  1 Pd   -0.01249   -0.01511    0.01270
  2 Pd   -0.02115    0.01399    0.03155
  3 Pd    0.05784    0.02906    0.00228
  4 Pd   -0.02938    0.01692    0.01724
  5 Pd    0.02459    0.00395   -0.03227
  6 Pd   -0.03321    0.00820   -0.01294
  7 Pd    0.02557   -0.01226    0.04875
  8 Pd    0.01248   -0.01813   -0.00054
  9 Pd   -0.01000   -0.01774    0.01634
 10 Pd   -0.00439    0.01966    0.02000
 11 Au   -0.01366    0.00688   -0.10253
 12 Pd   -0.01299   -0.03173    0.01003
 13 Pd    0.04838   -0.00644   -0.04341
 14 Pd   -0.01959   -0.00368    0.00099
 15 Pd    0.01190   -0.02331    0.02177
 16 Pd    0.00575   -0.01527    0.00283
 17 Au    0.02997    0.01397    0.00894
 18 Pd    0.00441    0.01747    0.02398
 19 Pd   -0.02395    0.01994   -0.00268
 20 Pd    0.00379   -0.00871    0.02313
 21 Au    0.00555   -0.01019   -0.08207
 22 Au    0.00433    0.00697   -0.04816
 23 Pd   -0.02827    0.04550    0.02678
 24 Pd    0.00864    0.04006   -0.03427
 25 Au   -0.00638   -0.00440   -0.00277
 26 Pd    0.02044    0.00651    0.02856
 27 Pd   -0.02160    0.02360    0.01665
 28 Au   -0.01006    0.00039    0.12335
 29 Pd    0.01360   -0.01498   -0.01670
 30 Au    0.00782    0.00212   -0.07384
 31 Pd    0.02945    0.01641    0.00794
 32 Pd   -0.01438   -0.00997   -0.03972
 33 Pd   -0.02784   -0.03860   -0.02967
 34 Pd    0.00439   -0.01845    0.00302
 35 Pd    0.00108   -0.00468   -0.00541
 36 Pd   -0.00817   -0.02145    0.06736
 37 Au   -0.01909   -0.01467    0.00249
 38 Pd   -0.00754    0.01034   -0.01522
 39 Pd    0.02498    0.01096    0.02226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989123   -0.005320   10.018931    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.959252    1.990930   10.005832    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.008831    2.002274   12.002137    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.974741   -0.009975   12.010829    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004210   -0.019766   14.009272    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976576    1.989571   14.027065    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.995330    1.982141   16.038497    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.983936   -0.004797   16.019583    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991989   -0.003999   17.988985    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.978851    1.994827   18.022953    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989028    4.015229   10.025066    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.971418    6.036726    9.939975    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.981717    6.018935   12.014696    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.972951    4.020639   12.003634    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001314    4.029699   14.003357    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992679    6.029137   13.993542    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992730    6.040480   16.016958    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.989691    4.015980   16.027600    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.992696    4.014665   18.033176    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.977101    6.026546   18.009538    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.002310   -0.021616   10.007835    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.022073    1.987897    9.915535    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.976581    1.990613   11.996159    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.997637   -0.027749   11.999590    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.983921   -0.028637   14.040641    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.999512    1.989388   14.005846    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.989601    1.991012   16.031714    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.993776   -0.011925   16.030278    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.996302   -0.002468   18.094808    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.998954    1.994574   18.014704    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.004386    4.034317    9.915254    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.998945    6.034231   10.022717    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.002971    6.027814   12.013785    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.003075    4.035933   11.994401    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.986743    4.039386   13.995217    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.985740    6.031540   14.013328    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.995156    6.031808   16.027591    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.987058    4.024427   16.039990    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.994411    4.015544   18.028190    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.998153    6.027970   18.026288    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:07:53  -115.646358  -2.98
iter:   2 09:08:42  -119.701452  -2.42  -2.44
iter:   3 09:09:29  -115.502318  -2.82  -1.94
iter:   4 09:10:20  -115.345903  -3.64  -2.66
iter:   5 09:11:03  -115.339898c -4.37  -3.23
iter:   6 09:11:52  -115.338249c -4.91  -3.31
iter:   7 09:12:42  -115.336635c -5.29  -3.52
iter:   8 09:13:26  -115.336180c -5.52  -3.64
iter:   9 09:14:17  -115.336157c -5.87  -3.80
iter:  10 09:15:08  -115.336269c -5.99  -3.93
iter:  11 09:15:52  -115.336320c -6.40  -4.12c
iter:  12 09:16:43  -115.336260c -6.52  -4.12c
iter:  13 09:17:34  -115.336177c -6.84  -4.13c
iter:  14 09:18:17  -115.336115c -7.08  -4.38c
iter:  15 09:19:08  -115.336052c -7.03  -4.52c
iter:  16 09:19:53  -115.336032c -7.38  -4.56c
iter:  17 09:20:41  -115.336027c -7.70c -4.69c

Converged after 17 iterations.

Dipole moment: (-2.980643, 6.134426, 0.039750) |e|*Ang

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

Kinetic:       -196.871644
Potential:      +25.980593
External:        +0.000000
XC:             +59.611872
Entropy (-ST):   -2.255006
Local:           -2.929345
--------------------------
Free energy:   -116.463530
Extrapolated:  -115.336027

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52021    1.45524
  0   299     -0.46526    1.21324
  0   300     -0.46170    1.19615
  0   301     -0.42615    1.02098

  1   298     -0.44395    1.10954
  1   299     -0.41868    0.98363
  1   300     -0.39569    0.86945
  1   301     -0.38393    0.81217


Fermi level: -0.42195

No gap

Forces in eV/Ang:
  0 Pd   -0.00394    0.00095   -0.00527
  1 Pd   -0.00448   -0.00225    0.01101
  2 Pd    0.00755    0.01579    0.00209
  3 Pd    0.01812    0.01067    0.00216
  4 Pd    0.00482    0.00792    0.01485
  5 Pd    0.02453    0.01457   -0.02070
  6 Pd    0.01816    0.01203   -0.00960
  7 Pd    0.02614    0.02141    0.00524
  8 Pd   -0.00131   -0.00419    0.01207
  9 Pd   -0.00162    0.00558    0.00095
 10 Pd   -0.00270    0.00109    0.00472
 11 Au    0.00473   -0.00452   -0.06059
 12 Pd   -0.00379   -0.01014    0.01121
 13 Pd    0.02410   -0.01400   -0.02099
 14 Pd    0.00721   -0.01655   -0.02827
 15 Pd    0.02491   -0.00286    0.00921
 16 Pd   -0.02026   -0.00983    0.00167
 17 Au    0.01707   -0.03935    0.01160
 18 Pd   -0.00256    0.00488    0.00629
 19 Pd   -0.00904   -0.00057    0.03081
 20 Pd    0.00215   -0.00536   -0.00412
 21 Au    0.00155   -0.00140   -0.04677
 22 Au   -0.01794    0.02297   -0.02991
 23 Pd   -0.01417   -0.00047    0.00809
 24 Pd    0.00161    0.00134   -0.01972
 25 Au   -0.02657    0.00867    0.01660
 26 Pd   -0.00884   -0.00424    0.03441
 27 Pd   -0.03356   -0.00640    0.01689
 28 Au    0.00545    0.00764    0.06843
 29 Pd   -0.00141   -0.00041    0.00596
 30 Au    0.00307    0.00268   -0.04683
 31 Pd    0.00565    0.00401    0.01280
 32 Pd    0.01018   -0.01793   -0.01919
 33 Pd   -0.02556   -0.00298   -0.01942
 34 Pd    0.00137   -0.00842    0.00241
 35 Pd   -0.03667   -0.00379   -0.02102
 36 Pd    0.02538    0.00930    0.02786
 37 Au   -0.02322    0.01285    0.03399
 38 Pd    0.00354   -0.00215   -0.00353
 39 Pd    0.00983   -0.00553    0.00906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988752   -0.007177   10.019482    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.953837    1.988366   10.008114    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.007993    2.004161   12.003731    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.977430   -0.011344   12.010537    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.005049   -0.019973   14.011769    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979539    1.990968   14.026994    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996502    1.984201   16.037530    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.990575   -0.003096   16.024392    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.993134   -0.006415   17.988203    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.976297    1.992926   18.025144    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988903    4.017559   10.029676    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.968667    6.038691    9.918456    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.983298    6.017250   12.016789    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979967    4.021873   11.994437    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001878    4.028743   14.002622    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.996429    6.028217   13.994517    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990913    6.038725   16.015997    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992290    4.011601   16.029508    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.993631    4.017006   18.037532    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.972476    6.029323   18.012889    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.003533   -0.025627   10.009757    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.025365    1.985556    9.895659    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.977661    1.996178   11.984916    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.995175   -0.023835   12.001103    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.983773   -0.028166   14.040950    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.995167    1.990647   14.006778    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.989361    1.988379   16.039477    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.986264   -0.012784   16.035676    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.996127   -0.001883   18.122047    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.001348    1.991746   18.013984    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.006270    4.036581    9.895548    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.003448    6.038036   10.026798    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.001050    6.023995   12.006317    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.996011    4.030935   11.986744    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.987366    4.038382   13.993929    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.980896    6.031589   14.013645    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.997870    6.035029   16.038224    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.983813    4.025569   16.043954    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.993469    4.016572   18.028448    ( 0.0000,  0.0000,  0.0000)
  39 Pd     1.002786    6.030256   18.030979    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:21:52  -115.615769  -2.85
iter:   2 09:22:43  -116.430229  -2.77  -2.45
iter:   3 09:23:27  -115.897792  -2.97  -2.22
iter:   4 09:24:16  -115.351081  -3.74  -2.34
iter:   5 09:25:04  -115.346231  -4.58  -3.26
iter:   6 09:25:50  -115.343323c -4.88  -3.32
iter:   7 09:26:33  -115.342309c -5.01  -3.53
iter:   8 09:27:07  -115.342165c -5.81  -3.65
iter:   9 09:27:51  -115.342682c -5.75  -3.77
iter:  10 09:28:27  -115.343221c -5.90  -3.79
iter:  11 09:29:10  -115.342379c -5.93  -3.61
iter:  12 09:29:45  -115.342230c -6.48  -4.07c
iter:  13 09:30:28  -115.342130c -6.76  -4.24c
iter:  14 09:31:05  -115.342016c -6.56  -4.36c
iter:  15 09:31:46  -115.342007c -7.20  -4.54c
iter:  16 09:32:22  -115.342059c -7.51c -4.60c

Converged after 16 iterations.

Dipole moment: (-3.095722, 6.316448, 0.041378) |e|*Ang

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

Kinetic:       -199.434406
Potential:      +28.104062
External:        +0.000000
XC:             +60.052610
Entropy (-ST):   -2.253892
Local:           -2.937379
--------------------------
Free energy:   -116.469006
Extrapolated:  -115.342059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52262    1.44987
  0   299     -0.46991    1.21745
  0   300     -0.46635    1.20046
  0   301     -0.42969    1.01991

  1   298     -0.44979    1.11984
  1   299     -0.42073    0.97512
  1   300     -0.40006    0.87244
  1   301     -0.38590    0.80354


Fermi level: -0.42571

No gap

Forces in eV/Ang:
  0 Pd   -0.00284    0.00688    0.00116
  1 Pd    0.00479   -0.00030   -0.01435
  2 Pd   -0.00520    0.00242   -0.00303
  3 Pd    0.00555    0.00149   -0.00309
  4 Pd   -0.00297    0.01127    0.00993
  5 Pd    0.02781    0.00216   -0.04050
  6 Pd   -0.00316   -0.00741   -0.01315
  7 Pd    0.00241    0.00317   -0.00682
  8 Pd   -0.00615    0.01118    0.00805
  9 Pd    0.00124    0.00839    0.01409
 10 Pd   -0.00511   -0.00546   -0.01476
 11 Au    0.00823   -0.00728    0.00033
 12 Pd    0.00076   -0.00202    0.01026
 13 Pd   -0.00436    0.00562   -0.00003
 14 Pd   -0.00139   -0.00622   -0.03523
 15 Pd    0.01679   -0.00769    0.01403
 16 Pd   -0.00018   -0.00225   -0.01260
 17 Au    0.00474    0.00992    0.00420
 18 Pd   -0.00581   -0.00608   -0.00520
 19 Pd    0.00750   -0.01501    0.01834
 20 Pd   -0.00183    0.00796   -0.02457
 21 Au   -0.00036   -0.00054    0.00118
 22 Au   -0.01182   -0.00496   -0.00379
 23 Pd    0.00284   -0.00239    0.00436
 24 Pd   -0.00346    0.00364   -0.03997
 25 Au   -0.01037    0.00240    0.02085
 26 Pd   -0.00062   -0.01223    0.02145
 27 Pd    0.00142    0.00478   -0.00117
 28 Au    0.00399    0.00445    0.01291
 29 Pd   -0.00085    0.00943    0.01753
 30 Au   -0.00061    0.00202   -0.02200
 31 Pd   -0.00177   -0.00559   -0.00420
 32 Pd    0.00579   -0.00964   -0.00601
 33 Pd    0.00701    0.01329   -0.00061
 34 Pd   -0.00560    0.00313    0.01537
 35 Pd   -0.01665   -0.01234   -0.03400
 36 Pd   -0.00653    0.00698    0.00389
 37 Au    0.00153    0.00492    0.01237
 38 Pd    0.00345   -0.00380    0.02086
 39 Pd   -0.00235   -0.01158    0.01509

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.860    14.860   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     70.778    70.778   1.6% ||
Hamiltonian:                                15.668     0.044   0.0% |
 Atomic:                                     8.644     8.038   0.2% |
  XC Correction:                             0.606     0.606   0.0% |
 Calculate atomic Hamiltonians:              4.177     4.177   0.1% |
 Communicate:                                0.033     0.033   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.031     0.031   0.0% |
 XC 3D grid:                                 2.738     2.738   0.1% |
LCAO initialization:                        59.860     0.350   0.0% |
 LCAO eigensolver:                           5.745     0.001   0.0% |
  Calculate projections:                     0.031     0.031   0.0% |
  DenseAtomicCorrection:                     0.027     0.027   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.246     0.246   0.0% |
  Potential matrix:                          5.410     5.410   0.1% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                              52.594    52.594   1.2% |
 Set positions (LCAO WFS):                   1.172     0.222   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.664     0.664   0.0% |
  ST tci:                                    0.220     0.220   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.840     0.840   0.0% |
Redistribute:                                0.021     0.021   0.0% |
SCF-cycle:                                4366.648   578.357  12.7% |----|
 Davidson:                                3206.716   667.331  14.6% |-----|
  Apply H:                                 299.614   293.008   6.4% |--|
   HMM T:                                    6.606     6.606   0.1% |
  Subspace diag:                           543.422     0.031   0.0% |
   calc_h_matrix:                          378.350    97.147   2.1% ||
    Apply H:                               281.203   274.376   6.0% |-|
     HMM T:                                  6.828     6.828   0.1% |
   diagonalize:                             14.123    14.123   0.3% |
   rotate_psi:                             150.918   150.918   3.3% ||
  calc. matrices:                         1167.334   610.555  13.4% |----|
   Apply H:                                556.779   543.779  11.9% |----|
    HMM T:                                  13.000    13.000   0.3% |
  diagonalize:                             239.596   239.596   5.3% |-|
  rotate_psi:                              289.419   289.419   6.3% |--|
 Density:                                  345.226     0.006   0.0% |
  Atomic density matrices:                   1.156     1.156   0.0% |
  Mix:                                     116.401   116.401   2.6% ||
  Multipole moments:                         0.090     0.090   0.0% |
  Pseudo density:                          227.573   227.567   5.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              221.886     0.954   0.0% |
  Atomic:                                   73.478    60.473   1.3% ||
   XC Correction:                           13.005    13.005   0.3% |
  Calculate atomic Hamiltonians:            86.840    86.840   1.9% ||
  Communicate:                               0.601     0.601   0.0% |
  Poisson:                                   0.652     0.652   0.0% |
  XC 3D grid:                               59.361    59.361   1.3% ||
 Orthonormalize:                            14.462     0.003   0.0% |
  calc_s_matrix:                             2.573     2.573   0.1% |
  inverse-cholesky:                          0.353     0.353   0.0% |
  projections:                               7.404     7.404   0.2% |
  rotate_psi_s:                              4.130     4.130   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.330    29.330   0.6% |
-------------------------------------------------------------------
Total:                                              4558.006 100.0%

Memory usage: 1012.52 MiB
Date: Mon Mar 27 09:32:38 2023
