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

User:   lacmarco@node064.cluster
Date:   Mon Mar 27 09:19:43 2023
Arch:   x86_64
Pid:    61790
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: 182.54 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     Au Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Pd Au    |  
 | Au |    PdPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Pd        Au      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

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 Au     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 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     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 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 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 Pd     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 09:21:56  -148.037714
iter:   2 09:22:42  -140.316409  -1.30  -1.21
iter:   3 09:23:30  -154.591116  -1.41  -1.26
iter:   4 09:24:17  -133.402016  -1.48  -1.21
iter:   5 09:25:03  -123.221055  -0.63  -1.32
iter:   6 09:25:50  -119.296266  -1.70  -1.71
iter:   7 09:26:36  -116.939962  -2.24  -1.80
iter:   8 09:27:25  -116.143631  -1.83  -1.85
iter:   9 09:28:10  -115.839966  -2.53  -1.97
iter:  10 09:28:57  -115.228882  -2.60  -1.99
iter:  11 09:29:44  -115.092107  -2.86  -2.11
iter:  12 09:30:31  -114.817869  -3.22  -2.22
iter:  13 09:31:18  -114.692541  -3.07  -2.34
iter:  14 09:32:05  -114.745637c -3.07  -2.45
iter:  15 09:32:53  -114.891929c -3.08  -2.44
iter:  16 09:33:39  -114.524040  -3.54  -2.37
iter:  17 09:34:28  -114.507625  -4.19  -2.82
iter:  18 09:35:08  -114.504098c -4.46  -2.95
iter:  19 09:35:47  -114.503189c -4.63  -3.07
iter:  20 09:36:25  -114.501252c -4.71  -3.25
iter:  21 09:37:05  -114.500291c -5.21  -3.54
iter:  22 09:37:44  -114.500510c -5.73  -3.65
iter:  23 09:38:23  -114.499954c -6.20  -3.68
iter:  24 09:39:01  -114.499890c -5.89  -3.76
iter:  25 09:39:40  -114.499914c -6.30  -3.88
iter:  26 09:40:18  -114.499912c -6.56  -3.97
iter:  27 09:40:57  -114.500055c -6.65  -4.08c
iter:  28 09:41:36  -114.500015c -6.74  -4.21c
iter:  29 09:42:15  -114.500157c -6.93  -4.17c
iter:  30 09:42:55  -114.500097c -7.34  -4.36c
iter:  31 09:43:40  -114.500041c -7.17  -4.53c
iter:  32 09:44:30  -114.500028c -7.94c -4.72c

Converged after 32 iterations.

Dipole moment: (-3.298531, -0.027592, 0.035291) |e|*Ang

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

Kinetic:       -178.135249
Potential:      +11.227727
External:        +0.000000
XC:             +56.446130
Entropy (-ST):   -2.176326
Local:           -2.950473
--------------------------
Free energy:   -115.588191
Extrapolated:  -114.500028

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46281    1.37150
  0   299     -0.43704    1.25554
  0   300     -0.41159    1.13327
  0   301     -0.39259    1.03905

  1   298     -0.41980    1.17338
  1   299     -0.39668    1.05947
  1   300     -0.37951    0.97367
  1   301     -0.34368    0.79737


Fermi level: -0.38477

No gap

Forces in eV/Ang:
  0 Pd    0.18931    0.06504   -0.07727
  1 Pd   -0.21598    0.07111    0.05420
  2 Pd    0.27830    0.11649   -0.00046
  3 Pd   -0.28133   -0.01471   -0.07866
  4 Pd    0.11777    0.13189    0.03228
  5 Pd   -0.14049    0.12832    0.03111
  6 Au    0.00289   -0.00322    0.13211
  7 Pd    0.12879   -0.00525    0.22350
  8 Pd    0.00119    0.01127    0.04326
  9 Pd    0.11914   -0.00471   -0.09169
 10 Pd    0.06923   -0.05975    0.07751
 11 Pd    0.05904   -0.06921    0.06374
 12 Au    0.18144   -0.17965   -0.15369
 13 Pd   -0.01323    0.01481   -0.04962
 14 Pd   -0.00977   -0.14049   -0.14586
 15 Pd    0.13621   -0.13419   -0.00637
 16 Au    0.00060    0.00518    0.16174
 17 Pd    0.24139    0.00383    0.07583
 18 Pd   -0.00489   -0.01121    0.02074
 19 Pd    0.13358    0.00514   -0.09694
 20 Au   -0.30280   -0.30813   -0.72271
 21 Au    0.30299    0.29868   -0.69164
 22 Au   -0.39368    0.55778    0.07118
 23 Au    0.40254   -0.23629    0.06088
 24 Au   -0.16519   -0.16786    0.39349
 25 Pd    0.13829    0.26066    0.18623
 26 Pd   -0.00470    0.11756    0.23814
 27 Pd   -0.11583   -0.00218    0.25791
 28 Pd    0.00210   -0.00109   -0.19985
 29 Pd   -0.11697    0.00480   -0.10133
 30 Pd   -0.06550    0.20600    0.04499
 31 Pd   -0.06388   -0.20038   -0.07527
 32 Pd   -0.12441   -0.38964   -0.08300
 33 Pd    0.01087    0.16384    0.04853
 34 Pd    0.00589    0.13494    0.17398
 35 Pd   -0.12296   -0.26463    0.17352
 36 Pd   -0.00717   -0.10478    0.22069
 37 Pd   -0.23709    0.00116    0.09762
 38 Pd    0.00813    0.00119   -0.20626
 39 Pd   -0.13297   -0.00216   -0.10039

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.007140    0.006504    9.992273    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.972058    2.012558   10.005420    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.016040    2.017096   12.005402    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.965524   -0.001471   11.997582    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.999987    0.013189   14.014122    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979608    2.018279   14.014006    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988498    2.005125   16.029553    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006536   -0.000525   16.038692    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988328    0.001127   18.026116    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.005570    2.004976   18.012621    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.995132    4.004920   10.007751    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.999561    6.009421   10.006374    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.006353    5.998377   11.990078    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992334    4.012375   12.000485    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987232    3.996845   13.996309    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007278    6.002923   14.010258    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988269    6.016860   16.032516    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.017795    4.011278   16.023925    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.987720    4.009774   18.023864    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.007014    6.016856   18.012096    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.968824   -0.030813    9.927729    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.013061    2.035316    9.930836    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.959736    2.061226   12.012565    ( 0.0000,  0.0000,  0.0000)
  23 Au     1.023016   -0.023629   12.011536    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.982585   -0.016786   14.050244    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.996591    2.031514   14.029518    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.998634    2.017204   16.040156    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.971178   -0.000218   16.042134    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999314   -0.000109   18.001805    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.971065    2.005928   18.011657    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.992554    4.031494   10.004499    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.976374    5.996304    9.992473    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.986663    5.977378   11.997147    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.983849    4.027279   12.010301    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999693    4.024389   14.028293    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.970466    5.989879   14.028246    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998387    6.005864   16.038411    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.959053    4.011011   16.026104    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999917    4.011014   18.001164    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.969464    6.016126   18.011751    ( 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 09:45:56  -129.612599  -1.37
iter:   2 09:46:43  -206.484025  -0.76  -1.63
iter:   3 09:47:29  -124.825155  -1.47  -1.24
iter:   4 09:48:16  -115.906931  -1.90  -1.82
iter:   5 09:49:03  -115.107205  -2.54  -2.22
iter:   6 09:49:50  -115.360309  -2.85  -2.38
iter:   7 09:50:37  -114.780694  -3.10  -2.26
iter:   8 09:51:25  -114.720135  -3.85  -2.63
iter:   9 09:52:12  -114.694392c -3.58  -2.77
iter:  10 09:52:59  -114.691871c -4.15  -2.97
iter:  11 09:53:47  -114.688559c -4.75  -3.03
iter:  12 09:54:34  -114.685491c -4.53  -3.10
iter:  13 09:55:21  -114.697193c -4.83  -3.19
iter:  14 09:56:00  -114.685499c -4.77  -3.08
iter:  15 09:56:41  -114.683889c -5.18  -3.37
iter:  16 09:57:20  -114.683923c -5.32  -3.60
iter:  17 09:58:06  -114.683948c -5.55  -3.72
iter:  18 09:58:51  -114.683590c -5.76  -3.79
iter:  19 09:59:40  -114.683551c -6.14  -4.01c
iter:  20 10:00:26  -114.683318c -6.30  -4.07c
iter:  21 10:01:13  -114.683547c -6.80  -4.10c
iter:  22 10:01:59  -114.683391c -6.98  -4.14c
iter:  23 10:02:47  -114.683417c -6.96  -4.29c
iter:  24 10:03:34  -114.683469c -6.92  -4.39c
iter:  25 10:04:20  -114.683464c -7.45c -4.51c

Converged after 25 iterations.

Dipole moment: (-4.179961, 2.330027, 0.045093) |e|*Ang

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

Kinetic:       -183.164458
Potential:      +15.484834
External:        +0.000000
XC:             +57.103791
Entropy (-ST):   -2.182376
Local:           -3.016442
--------------------------
Free energy:   -115.774652
Extrapolated:  -114.683464

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46421    1.35999
  0   299     -0.43639    1.23341
  0   300     -0.41539    1.13200
  0   301     -0.39631    1.03734

  1   298     -0.42238    1.16620
  1   299     -0.39600    1.03584
  1   300     -0.38929    1.00228
  1   301     -0.35396    0.82740


Fermi level: -0.38883

No gap

Forces in eV/Ang:
  0 Pd    0.05223    0.03563   -0.09061
  1 Pd   -0.05608    0.02183   -0.04658
  2 Pd   -0.07624    0.03300   -0.04757
  3 Pd    0.13453    0.00361   -0.00601
  4 Pd    0.03923   -0.04532    0.12921
  5 Pd    0.00256    0.01706    0.13264
  6 Au    0.02462    0.03526    0.10137
  7 Pd   -0.04145    0.00078    0.08797
  8 Pd    0.00721    0.01132    0.06807
  9 Pd    0.04666    0.01485    0.00947
 10 Pd    0.05625   -0.01052   -0.02711
 11 Pd    0.00499   -0.06977   -0.04967
 12 Au    0.04293   -0.06683    0.02126
 13 Pd   -0.08254    0.08161    0.01186
 14 Pd    0.02055    0.03082    0.07515
 15 Pd   -0.04601   -0.05639    0.05503
 16 Au    0.02424   -0.03727   -0.03290
 17 Pd   -0.03279    0.00445    0.01887
 18 Pd    0.00170   -0.00979    0.00908
 19 Pd    0.06180   -0.01484    0.00956
 20 Au    0.01695    0.03564   -0.12923
 21 Au   -0.03269   -0.00523   -0.16314
 22 Au    0.20716   -0.25784   -0.10822
 23 Au   -0.25490    0.17204   -0.10440
 24 Au    0.06193    0.08683   -0.14073
 25 Pd   -0.08209   -0.02999   -0.04029
 26 Pd   -0.01341    0.00930   -0.01223
 27 Pd    0.01730    0.00190    0.02899
 28 Pd   -0.00309   -0.00162   -0.01906
 29 Pd   -0.04493    0.02162    0.00712
 30 Pd   -0.00905    0.05364   -0.08951
 31 Pd   -0.03281   -0.06284   -0.04479
 32 Pd    0.00509    0.11218   -0.00822
 33 Pd    0.01901   -0.07030   -0.03622
 34 Pd   -0.01307    0.01888    0.13741
 35 Pd    0.02698   -0.02430    0.08966
 36 Pd   -0.01140   -0.02646    0.10052
 37 Pd    0.02859    0.00339    0.07387
 38 Pd    0.00006    0.00430    0.02640
 39 Pd   -0.06216   -0.02118    0.01080

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.014425    0.010678    9.982751    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.964079    2.015503   10.001689    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.012285    2.021660   12.000900    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.974751   -0.001312   11.996039    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.005155    0.010541   14.026736    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.978107    2.021483   14.026928    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.990861    2.008418   16.040772    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004215   -0.000517   16.049778    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989024    0.002337   18.033086    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.011458    2.006321   18.012379    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001307    4.003185   10.006149    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000764    6.001968   10.002470    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.012660    5.989833   11.990182    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.984368    4.020273   12.000990    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989054    3.998017   14.001604    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.004618    5.995930   14.015380    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.990568    6.013402   16.031412    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.017690    4.011746   16.026649    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.987820    4.008710   18.024979    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.014511    6.015517   18.011797    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.966671   -0.031266    9.906552    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.013728    2.038526    9.906839    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.974435    2.043771   12.003219    ( 0.0000,  0.0000,  0.0000)
  23 Au     1.003914   -0.010298   12.002423    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.986391   -0.010660   14.041822    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.990547    2.031911   14.028019    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997307    2.019541   16.041952    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.971378   -0.000066   16.048072    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999048   -0.000275   17.997524    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.965367    2.008031   18.011073    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.990886    4.039119    9.996596    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.972480    5.987879    9.987305    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.985601    5.983150   11.995341    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.985780    4.022666   12.007479    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998531    4.027847   14.043438    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.971492    5.984300   14.038873    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.997221    6.002064   16.050649    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.958815    4.011346   16.034297    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000023    4.011435   18.001101    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.961940    6.014098   18.011527    ( 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 10:05:31  -117.298080  -2.37
iter:   2 10:06:19  -142.989939  -1.48  -1.99
iter:   3 10:07:05  -117.482884  -2.11  -1.52
iter:   4 10:07:53  -114.872545  -2.55  -2.09
iter:   5 10:08:40  -114.746646  -3.36  -2.66
iter:   6 10:09:28  -114.751245c -3.74  -2.91
iter:   7 10:10:16  -114.722037c -4.50  -2.91
iter:   8 10:11:02  -114.720744c -4.62  -3.17
iter:   9 10:11:51  -114.715695c -4.72  -3.17
iter:  10 10:12:36  -114.714393c -5.26  -3.42
iter:  11 10:13:25  -114.713678c -5.60  -3.55
iter:  12 10:14:12  -114.713803c -5.56  -3.71
iter:  13 10:15:01  -114.713671c -5.86  -3.88
iter:  14 10:15:50  -114.713574c -6.21  -3.73
iter:  15 10:16:39  -114.713252c -6.36  -4.10c
iter:  16 10:17:28  -114.713212c -6.25  -4.02c
iter:  17 10:18:15  -114.713224c -6.92  -4.33c
iter:  18 10:19:05  -114.713236c -7.14  -4.40c
iter:  19 10:19:52  -114.713225c -7.15  -4.44c
iter:  20 10:20:42  -114.713165c -7.16  -4.62c
iter:  21 10:21:29  -114.713246c -7.79c -4.70c

Converged after 21 iterations.

Dipole moment: (-4.474277, 1.335674, 0.048036) |e|*Ang

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

Kinetic:       -186.748651
Potential:      +18.535968
External:        +0.000000
XC:             +57.562861
Entropy (-ST):   -2.181479
Local:           -2.972684
--------------------------
Free energy:   -115.803985
Extrapolated:  -114.713246

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46437    1.35667
  0   299     -0.43635    1.22887
  0   300     -0.41617    1.13131
  0   301     -0.39492    1.02584

  1   298     -0.42408    1.16994
  1   299     -0.39740    1.03823
  1   300     -0.39324    1.01740
  1   301     -0.35753    0.84024


Fermi level: -0.38975

No gap

Forces in eV/Ang:
  0 Pd    0.01411   -0.00712   -0.00075
  1 Pd   -0.00104    0.02939   -0.00668
  2 Pd   -0.04298   -0.04320    0.00440
  3 Pd    0.02504    0.01220   -0.00626
  4 Pd   -0.02312   -0.01315   -0.00889
  5 Pd    0.03082    0.00869    0.00617
  6 Au   -0.03045    0.00889    0.03973
  7 Pd    0.01052   -0.01387    0.01888
  8 Pd   -0.00492   -0.01346    0.05096
  9 Pd    0.04231    0.01932    0.03991
 10 Pd    0.02128   -0.00327   -0.06055
 11 Pd    0.00205   -0.02701   -0.05788
 12 Au   -0.10645    0.13607    0.01026
 13 Pd    0.10004   -0.08142    0.03417
 14 Pd   -0.02078   -0.02550    0.06103
 15 Pd    0.02610    0.01964    0.04874
 16 Au    0.00494   -0.00858    0.05329
 17 Pd   -0.03461    0.00368    0.04608
 18 Pd    0.00592    0.01455    0.02871
 19 Pd    0.01632   -0.01733    0.03215
 20 Au   -0.00483    0.01451   -0.12484
 21 Au   -0.01534    0.00788   -0.13531
 22 Au    0.00931    0.00496   -0.09580
 23 Au    0.01822   -0.00479   -0.09325
 24 Au   -0.00658   -0.01328    0.02139
 25 Pd    0.00701   -0.00208    0.02537
 26 Pd    0.00070   -0.02214   -0.01669
 27 Pd    0.01501    0.00441    0.00224
 28 Pd    0.00309    0.01146    0.00888
 29 Pd   -0.03685    0.01039    0.02341
 30 Pd   -0.02168   -0.00118   -0.01872
 31 Pd    0.00728   -0.02254    0.00312
 32 Pd    0.02493    0.03107    0.01088
 33 Pd   -0.03332   -0.03122   -0.01949
 34 Pd   -0.01055   -0.02661   -0.01554
 35 Pd    0.00930    0.03018   -0.00450
 36 Pd   -0.01289    0.04958   -0.00733
 37 Pd    0.04208   -0.02089    0.04291
 38 Pd   -0.00744   -0.01506    0.05919
 39 Pd   -0.01188   -0.00738    0.02610

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.019495    0.011757    9.978462    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.960168    2.020265    9.999427    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.006241    2.018851   11.999484    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981062    0.000131   11.994519    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004914    0.008137   14.031154    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980758    2.024079   14.033207    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988375    2.010839   16.050362    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004664   -0.002118   16.057080    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988758    0.001327   18.041996    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.019047    2.009107   18.016699    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.006512    4.001961    9.998645    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001619    5.995559    9.994266    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.003443    6.001504   11.991130    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992443    4.014311   12.005045    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987425    3.995333   14.010616    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006728    5.994962   14.023157    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.992117    6.010949   16.037356    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.014099    4.012375   16.033244    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988535    4.009908   18.028792    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.019826    6.012963   18.015191    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.964655   -0.030344    9.881871    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.012793    2.041337    9.879806    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.981071    2.037894   11.988348    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.998580   -0.005584   11.987925    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.986963   -0.009874   14.041393    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.989021    2.032309   14.030630    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.996813    2.018205   16.041228    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.972980    0.000502   16.051326    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999293    0.000969   17.996360    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.958491    2.010131   18.013333    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.987565    4.042607    9.991153    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.971541    5.981335    9.985324    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.987790    5.988485   11.995672    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982794    4.017403   12.004122    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.996833    4.026507   14.048427    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.972777    5.984913   14.043201    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.995228    6.005954   16.055425    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.963125    4.009090   16.042900    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999228    4.009886   18.007508    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.957125    6.012380   18.014251    ( 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 10:22:43  -116.027697  -2.58
iter:   2 10:23:30  -130.168445  -1.78  -2.13
iter:   3 10:24:21  -115.897663  -2.33  -1.67
iter:   4 10:25:08  -114.789559  -2.89  -2.26
iter:   5 10:25:59  -114.745683  -3.68  -2.86
iter:   6 10:26:46  -114.753399c -4.10  -3.04
iter:   7 10:27:35  -114.733736c -4.89  -3.03
iter:   8 10:28:23  -114.731246c -4.69  -3.33
iter:   9 10:29:13  -114.729859c -5.21  -3.41
iter:  10 10:30:02  -114.729154c -5.73  -3.57
iter:  11 10:30:51  -114.729265c -5.73  -3.71
iter:  12 10:31:39  -114.728901c -5.78  -3.87
iter:  13 10:32:27  -114.729095c -6.31  -3.79
iter:  14 10:33:17  -114.728851c -6.71  -4.10c
iter:  15 10:34:03  -114.728794c -6.19  -4.02c
iter:  16 10:34:52  -114.728783c -6.62  -4.23c
iter:  17 10:35:39  -114.728505c -6.71  -4.17c
iter:  18 10:36:31  -114.728444c -7.13  -4.46c
iter:  19 10:37:19  -114.728442c -7.45c -4.69c

Converged after 19 iterations.

Dipole moment: (-4.641730, 1.083975, 0.051166) |e|*Ang

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

Kinetic:       -189.852791
Potential:      +21.112037
External:        +0.000000
XC:             +58.083290
Entropy (-ST):   -2.180716
Local:           -2.980619
--------------------------
Free energy:   -115.818800
Extrapolated:  -114.728442

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46750    1.35849
  0   299     -0.43890    1.22804
  0   300     -0.41818    1.12784
  0   301     -0.39646    1.01995

  1   298     -0.42794    1.17551
  1   299     -0.40150    1.04511
  1   300     -0.39790    1.02713
  1   301     -0.36136    0.84569


Fermi level: -0.39247

No gap

Forces in eV/Ang:
  0 Pd    0.00784   -0.00647   -0.00490
  1 Pd    0.00948    0.01289   -0.01086
  2 Pd   -0.01507   -0.01998    0.00669
  3 Pd   -0.00266   -0.00114   -0.01713
  4 Pd   -0.02177    0.02157   -0.02397
  5 Pd    0.01308   -0.02191   -0.03215
  6 Au    0.00286   -0.04643    0.01768
  7 Pd   -0.01559    0.01210   -0.00314
  8 Pd   -0.00418   -0.00911    0.03642
  9 Pd    0.01520    0.00696    0.04450
 10 Pd    0.00697    0.02156    0.00237
 11 Pd   -0.01607   -0.00643    0.00199
 12 Au    0.00342    0.00225    0.00411
 13 Pd    0.00410   -0.00402    0.03012
 14 Pd   -0.00988    0.00389   -0.02664
 15 Pd   -0.00222    0.01736   -0.01366
 16 Au   -0.01142    0.02779    0.05610
 17 Pd    0.00199   -0.00642    0.03796
 18 Pd    0.00646    0.01179    0.06332
 19 Pd   -0.00133   -0.00847    0.05423
 20 Au   -0.01563   -0.00745   -0.08369
 21 Au    0.00428    0.01193   -0.09026
 22 Au   -0.01682    0.02661   -0.03888
 23 Au    0.02768   -0.00495   -0.05053
 24 Au    0.00268   -0.00637    0.02009
 25 Pd    0.00813   -0.01616    0.00773
 26 Pd    0.00333   -0.00496   -0.00827
 27 Pd    0.01933   -0.00322   -0.00099
 28 Pd    0.00856    0.01251    0.03935
 29 Pd   -0.02129   -0.00380    0.04524
 30 Pd   -0.01291   -0.00813   -0.01693
 31 Pd    0.00659   -0.00885   -0.00983
 32 Pd    0.00798    0.00718   -0.00794
 33 Pd   -0.00016   -0.00598   -0.01388
 34 Pd    0.01987   -0.02363   -0.03643
 35 Pd   -0.00792    0.02073   -0.02135
 36 Pd    0.01661    0.00663   -0.02871
 37 Pd   -0.01444    0.00814    0.01046
 38 Pd   -0.00322   -0.00828    0.04867
 39 Pd    0.00199    0.00174    0.03484

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.024756    0.012280    9.973497    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.957863    2.025105    9.995889    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000336    2.015644   11.998769    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985728    0.000671   11.990887    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002780    0.009628   14.032593    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.983575    2.022792   14.034369    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988193    2.005820   16.060111    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.002026   -0.001060   16.062639    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988173   -0.000219   18.053215    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.026245    2.011758   18.025276    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.011430    4.004189    9.995132    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.999912    5.989860    9.989829    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.001147    6.005267   11.992189    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994961    4.012776   12.011537    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.985617    3.994915   14.012069    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006779    5.995446   14.025946    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.991676    6.013139   16.048253    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.012728    4.011822   16.042625    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.989854    4.011974   18.040270    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.023877    6.010197   18.024773    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.960841   -0.031171    9.852838    ( 0.0000,  0.0000,  0.0000)
  21 Au     1.013191    2.045216    9.848044    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.985041    2.035116   11.973441    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.995809   -0.001041   11.971511    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.988494   -0.009048   14.042273    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.988128    2.030215   14.032676    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.996768    2.017403   16.040108    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.976639    0.000323   16.054118    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.000622    0.003374   18.000654    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.950764    2.011037   18.020979    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.983693    4.044831    9.984251    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.971167    5.974968    9.981717    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.989736    5.993340   11.994210    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.981829    4.013001   11.999836    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998730    4.023185   14.048888    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.972420    5.986950   14.044544    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.996500    6.007856   16.056263    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.962897    4.009329   16.050399    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998403    4.008027   18.017708    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.953400    6.011364   18.020649    ( 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 10:38:34  -115.684694  -2.61
iter:   2 10:39:22  -123.466612  -2.03  -2.21
iter:   3 10:40:13  -115.369057  -2.42  -1.81
iter:   4 10:41:00  -114.783563  -3.16  -2.37
iter:   5 10:41:50  -114.751119  -3.85  -2.90
iter:   6 10:42:37  -114.744639c -4.54  -3.06
iter:   7 10:43:28  -114.740565c -4.92  -3.25
iter:   8 10:44:17  -114.737538c -4.80  -3.39
iter:   9 10:45:04  -114.737394c -5.60  -3.60
iter:  10 10:45:50  -114.737775c -5.64  -3.68
iter:  11 10:46:35  -114.737090c -5.81  -3.55
iter:  12 10:47:22  -114.737023c -6.15  -3.94
iter:  13 10:48:07  -114.736724c -6.11  -3.95
iter:  14 10:48:54  -114.736616c -6.55  -4.27c
iter:  15 10:49:38  -114.736619c -6.81  -4.34c
iter:  16 10:50:24  -114.736661c -7.21  -4.53c
iter:  17 10:51:08  -114.736584c -7.50c -4.64c

Converged after 17 iterations.

Dipole moment: (-4.745063, 0.682036, 0.055091) |e|*Ang

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

Kinetic:       -194.032764
Potential:      +24.603809
External:        +0.000000
XC:             +58.783500
Entropy (-ST):   -2.180304
Local:           -3.000977
--------------------------
Free energy:   -115.826736
Extrapolated:  -114.736584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47212    1.36247
  0   299     -0.44276    1.22881
  0   300     -0.42173    1.12705
  0   301     -0.39941    1.01619

  1   298     -0.43279    1.18103
  1   299     -0.40802    1.05913
  1   300     -0.40017    1.01997
  1   301     -0.36641    0.85224


Fermi level: -0.39618

No gap

Forces in eV/Ang:
  0 Pd   -0.00238   -0.00456   -0.00234
  1 Pd    0.00848    0.00254   -0.00314
  2 Pd    0.00927    0.00360   -0.01659
  3 Pd   -0.00987   -0.00157   -0.02306
  4 Pd   -0.01431    0.00938   -0.04099
  5 Pd   -0.00980   -0.01340   -0.04121
  6 Au    0.00642    0.00919    0.00152
  7 Pd    0.00554   -0.00209   -0.00727
  8 Pd   -0.00153    0.00013    0.03154
  9 Pd   -0.01002   -0.00971    0.03099
 10 Pd   -0.01144    0.01052    0.02750
 11 Pd   -0.01017    0.01384    0.02655
 12 Au    0.01781   -0.01964   -0.00134
 13 Pd   -0.01198    0.00512    0.00472
 14 Pd   -0.00494   -0.00147   -0.00333
 15 Pd   -0.00903    0.01376   -0.01088
 16 Au   -0.00199    0.00320    0.00956
 17 Pd    0.00325   -0.00265   -0.00886
 18 Pd   -0.00416   -0.00831    0.03743
 19 Pd   -0.00050    0.01160    0.03392
 20 Au   -0.01413   -0.01821   -0.01949
 21 Au    0.01762    0.01107   -0.02126
 22 Au   -0.01983    0.02232   -0.00372
 23 Au    0.01804   -0.01325   -0.02324
 24 Au    0.00249   -0.00234   -0.00385
 25 Pd    0.01496   -0.00638   -0.00797
 26 Pd    0.00265    0.00428    0.01184
 27 Pd   -0.00572   -0.00347    0.01019
 28 Pd    0.00356   -0.00081    0.02869
 29 Pd    0.00729   -0.00830    0.03104
 30 Pd   -0.00652   -0.00928   -0.00124
 31 Pd    0.00607    0.00879   -0.00987
 32 Pd   -0.00085   -0.00918   -0.02561
 33 Pd    0.00636    0.00208   -0.01689
 34 Pd    0.01326   -0.00831   -0.04220
 35 Pd    0.00534    0.00953   -0.03563
 36 Pd    0.00005   -0.01251   -0.01389
 37 Pd   -0.00110    0.00224   -0.01349
 38 Pd    0.00462    0.00531    0.02126
 39 Pd    0.00205    0.00872    0.03234

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.293    21.293   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     79.605    79.605   1.4% ||
Hamiltonian:                                12.600     0.064   0.0% |
 Atomic:                                     3.362     2.643   0.0% |
  XC Correction:                             0.720     0.720   0.0% |
 Calculate atomic Hamiltonians:              6.127     6.127   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 2.996     2.996   0.1% |
LCAO initialization:                        64.813     0.392   0.0% |
 LCAO eigensolver:                           5.708     0.002   0.0% |
  Calculate projections:                     0.035     0.035   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.278     0.278   0.0% |
  Potential matrix:                          5.319     5.319   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                              57.338    57.338   1.0% |
 Set positions (LCAO WFS):                   1.375     0.278   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.778     0.778   0.0% |
  ST tci:                                    0.246     0.246   0.0% |
  mktci:                                     0.071     0.071   0.0% |
PWDescriptor:                                0.508     0.508   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                5294.532   341.239   6.2% |-|
 Davidson:                                4277.640   832.217  15.1% |-----|
  Apply H:                                 440.205   428.413   7.8% |--|
   HMM T:                                   11.791    11.791   0.2% |
  Subspace diag:                           753.889     0.039   0.0% |
   calc_h_matrix:                          559.217   121.514   2.2% ||
    Apply H:                               437.703   425.345   7.7% |--|
     HMM T:                                 12.358    12.358   0.2% |
   diagonalize:                             12.980    12.980   0.2% |
   rotate_psi:                             181.654   181.654   3.3% ||
  calc. matrices:                         1579.606   704.881  12.8% |----|
   Apply H:                                874.725   850.910  15.5% |-----|
    HMM T:                                  23.815    23.815   0.4% |
  diagonalize:                             352.052   352.052   6.4% |--|
  rotate_psi:                              319.671   319.671   5.8% |-|
 Density:                                  417.940     0.008   0.0% |
  Atomic density matrices:                   1.439     1.439   0.0% |
  Mix:                                     163.998   163.998   3.0% ||
  Multipole moments:                         0.101     0.101   0.0% |
  Pseudo density:                          252.394   252.387   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              242.326     1.420   0.0% |
  Atomic:                                   45.985    30.025   0.5% |
   XC Correction:                           15.960    15.960   0.3% |
  Calculate atomic Hamiltonians:           132.136   132.136   2.4% ||
  Communicate:                               0.079     0.079   0.0% |
  Poisson:                                   0.938     0.938   0.0% |
  XC 3D grid:                               61.767    61.767   1.1% |
 Orthonormalize:                            15.387     0.003   0.0% |
  calc_s_matrix:                             2.503     2.503   0.0% |
  inverse-cholesky:                          0.278     0.278   0.0% |
  projections:                               8.660     8.660   0.2% |
  rotate_psi_s:                              3.943     3.943   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      27.395    27.395   0.5% |
-------------------------------------------------------------------
Total:                                              5500.783 100.0%

Memory usage: 1022.38 MiB
Date: Mon Mar 27 10:51:24 2023
