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

User:   lacmarco@node429.cluster
Date:   Mon Mar 27 09:28:59 2023
Arch:   x86_64
Pid:    32633
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 ...

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

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

Reference energy: -8145073.452994

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.39 MiB
  Calculator: 499.86 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: 430.73 MiB
      Arrays psit_nG: 196.88 MiB
      Eigensolver: 220.13 MiB
      Projections: 2.02 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: 459
Number of bands in calculation: 367
Number of valence electrons: 605
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 Au     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 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 Au     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 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 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 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 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 09:31:30  -148.361778
iter:   2 09:32:27  -139.069049  -1.32  -1.21
iter:   3 09:33:23  -143.288476  -1.41  -1.27
iter:   4 09:34:19  -155.828773  -0.97  -1.27
iter:   5 09:35:16  -139.151030  -0.57  -1.28
iter:   6 09:36:12  -123.245783  -1.73  -1.67
iter:   7 09:37:08  -117.830688  -1.53  -1.79
iter:   8 09:38:04  -117.826271  -2.40  -1.79
iter:   9 09:39:00  -116.870223  -2.37  -1.87
iter:  10 09:39:57  -115.237794  -2.37  -1.97
iter:  11 09:40:53  -115.041291  -2.45  -2.08
iter:  12 09:41:48  -115.030108c -2.92  -2.16
iter:  13 09:42:44  -114.879666c -3.27  -2.23
iter:  14 09:43:40  -114.808312c -2.96  -2.35
iter:  15 09:44:36  -115.034221c -3.34  -2.60
iter:  16 09:45:31  -114.800218c -3.90  -2.40
iter:  17 09:46:27  -114.773562c -4.04  -2.73
iter:  18 09:47:23  -114.772462c -4.12  -2.81
iter:  19 09:48:18  -114.762860c -3.97  -2.91
iter:  20 09:49:14  -114.763231c -4.53  -3.02
iter:  21 09:50:10  -114.760606c -4.57  -3.12
iter:  22 09:51:06  -114.773422c -4.91  -3.52
iter:  23 09:52:02  -114.760135c -5.29  -3.11
iter:  24 09:52:58  -114.760183c -6.19  -3.83
iter:  25 09:53:54  -114.760406c -6.30  -3.87
iter:  26 09:54:49  -114.760614c -6.22  -3.91
iter:  27 09:55:47  -114.760564c -6.50  -4.04c
iter:  28 09:56:45  -114.760510c -6.73  -4.31c
iter:  29 09:57:44  -114.760444c -6.82  -4.35c
iter:  30 09:58:41  -114.760403c -7.42c -4.42c

Converged after 30 iterations.

Dipole moment: (-3.158008, 0.001560, 0.021115) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -178.622106
Potential:       +8.206033
External:        +0.000000
XC:             +59.961419
Entropy (-ST):   -2.272372
Local:           -3.169563
--------------------------
Free energy:   -115.896589
Extrapolated:  -114.760403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.50398    1.50626
  0   301     -0.45837    1.31818
  0   302     -0.41561    1.11533
  0   303     -0.38400    0.95783

  1   300     -0.43092    1.19004
  1   301     -0.41759    1.12507
  1   302     -0.40259    1.05069
  1   303     -0.37538    0.91488


Fermi level: -0.39244

No gap

Forces in eV/Ang:
  0 Au   -0.01424    0.01200   -0.28585
  1 Pd   -0.04397    0.08349    0.06489
  2 Pd    0.11549   -0.07395   -0.09429
  3 Pd    0.04761   -0.11000    0.00755
  4 Pd   -0.13644    0.13859   -0.26750
  5 Pd   -0.13176   -0.15377    0.01872
  6 Pd   -0.11391    0.02210    0.23071
  7 Au    0.17210    0.16807    0.13087
  8 Pd   -0.11752    0.11459    0.03220
  9 Pd   -0.01706    0.12410   -0.11172
 10 Pd    0.13037   -0.01385    0.06996
 11 Pd    0.09898   -0.09343    0.20354
 12 Pd    0.10945    0.07875   -0.11797
 13 Pd   -0.11108    0.11559   -0.34242
 14 Au    0.17052   -0.17177    0.00385
 15 Pd    0.13730    0.14827   -0.26656
 16 Au   -0.16641   -0.01544    0.30470
 17 Pd    0.13082   -0.11611    0.34955
 18 Pd    0.01201   -0.13009   -0.05509
 19 Pd    0.11950   -0.11696    0.02776
 20 Pd    0.01771   -0.12726    0.11297
 21 Pd    0.04384   -0.04760   -0.06854
 22 Au   -0.17249   -0.32217   -0.30229
 23 Pd   -0.04277   -0.11487    0.02758
 24 Pd    0.12819   -0.12618    0.02004
 25 Pd    0.13915   -0.42434    0.30810
 26 Pd    0.10975    0.01378    0.24221
 27 Pd   -0.12451    0.11950    0.10604
 28 Pd    0.12560   -0.01352   -0.10166
 29 Pd    0.01869   -0.02167   -0.25166
 30 Pd   -0.11838    0.12361   -0.05327
 31 Pd   -0.09033    0.04675    0.06176
 32 Pd   -0.12083    0.21874   -0.21508
 33 Au    0.16233    0.17051   -0.47620
 34 Au   -0.17779    0.17657    0.35827
 35 Pd   -0.13408    0.41920    0.01964
 36 Pd    0.11490   -0.02641    0.22676
 37 Pd   -0.12404   -0.10976    0.36997
 38 Pd   -0.01040    0.01311   -0.19363
 39 Pd   -0.12482    0.02226   -0.10901

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.986785    0.001200    9.971415    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.989260    2.013797   10.006489    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999758    1.998053   11.996018    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998417   -0.011000   12.006203    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974565    0.013859   13.984145    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980481    1.990071   14.012767    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976818    2.007658   16.039413    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.010867    0.016807   16.029429    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.976457    0.011459   18.025009    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991950    2.017858   18.010617    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001246    4.009509   10.006996    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003554    6.006999   10.020354    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999154    6.024217   11.993651    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982549    4.022454   11.971206    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.005261    3.993718   14.011280    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007387    6.031169   13.984238    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.971568    6.014798   16.046813    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006738    3.999284   16.051297    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.989411    3.997885   18.016281    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.005607    6.004646   18.024566    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.000875   -0.012726   10.011297    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.987146    2.000688    9.993146    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.981855    1.973231   11.975218    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.978485   -0.011487   12.008205    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.011923   -0.012618   14.012899    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.996677    1.963013   14.041705    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.010079    2.006825   16.040563    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.970310    0.011950   16.026946    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.011664   -0.001352   18.011624    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.984631    2.003280   17.996623    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.987266    4.023255    9.994673    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.973728    6.021017   10.006176    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.987021    6.038216   11.983940    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.998995    4.027946   11.957828    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.981324    4.028552   14.046722    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.969353    6.058262   14.012859    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.010594    6.013701   16.039018    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.970358    3.999919   16.053340    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998064    4.012206   18.002427    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.970280    6.018568   18.010888    ( 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 10:00:10  -121.570138  -1.49
iter:   2 10:01:11  -159.925329  -1.21  -1.81
iter:   3 10:02:12  -118.953455  -1.72  -1.41
iter:   4 10:03:13  -115.463456  -2.20  -1.97
iter:   5 10:04:12  -115.146200  -2.95  -2.34
iter:   6 10:05:13  -115.509230  -2.92  -2.48
iter:   7 10:06:12  -114.937077  -3.32  -2.29
iter:   8 10:07:12  -114.918061  -4.05  -2.80
iter:   9 10:08:12  -114.904671c -3.77  -2.88
iter:  10 10:09:12  -114.903494c -4.46  -3.07
iter:  11 10:10:11  -114.902017c -4.97  -3.14
iter:  12 10:11:10  -114.923597c -4.66  -3.18
iter:  13 10:12:11  -114.899650c -4.68  -2.92
iter:  14 10:13:12  -114.900721c -5.06  -3.42
iter:  15 10:14:13  -114.900042c -5.13  -3.47
iter:  16 10:15:12  -114.899783c -5.33  -3.70
iter:  17 10:16:13  -114.899769c -5.76  -3.82
iter:  18 10:17:13  -114.899810c -5.78  -3.84
iter:  19 10:18:13  -114.899448c -6.08  -3.78
iter:  20 10:19:13  -114.899239c -6.56  -3.98
iter:  21 10:20:14  -114.899211c -6.69  -4.29c
iter:  22 10:21:13  -114.899229c -7.10  -4.33c
iter:  23 10:22:14  -114.899250c -7.17  -4.43c
iter:  24 10:23:15  -114.899304c -7.34  -4.57c
iter:  25 10:24:16  -114.899281c -7.40c -4.67c

Converged after 25 iterations.

Dipole moment: (-3.551547, -0.268745, 0.023931) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -179.575952
Potential:       +9.006041
External:        +0.000000
XC:             +59.992872
Entropy (-ST):   -2.278980
Local:           -3.182752
--------------------------
Free energy:   -116.038770
Extrapolated:  -114.899281

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.50350    1.51094
  0   301     -0.45019    1.28897
  0   302     -0.41115    1.10187
  0   303     -0.38204    0.95671

  1   300     -0.41704    1.13093
  1   301     -0.41212    1.10667
  1   302     -0.39369    1.01491
  1   303     -0.37668    0.92999


Fermi level: -0.39070

No gap

Forces in eV/Ang:
  0 Au    0.00437   -0.00620   -0.19320
  1 Pd   -0.06059    0.00624   -0.05909
  2 Pd   -0.01809   -0.04898   -0.07651
  3 Pd   -0.07947   -0.01919   -0.05169
  4 Pd    0.04466   -0.04678    0.02101
  5 Pd    0.05390   -0.05237    0.00276
  6 Pd    0.01110   -0.01871    0.05951
  7 Au   -0.05131   -0.06459   -0.00571
  8 Pd   -0.04374    0.06003    0.04602
  9 Pd   -0.01056    0.04319    0.03820
 10 Pd    0.10365   -0.00810   -0.08908
 11 Pd    0.02947    0.00245    0.00215
 12 Pd    0.00410    0.06155   -0.01636
 13 Pd    0.07377   -0.01620   -0.01410
 14 Au   -0.06254    0.06541    0.06468
 15 Pd   -0.06937    0.08668    0.05604
 16 Au    0.05446    0.03200   -0.06269
 17 Pd   -0.05302    0.01827    0.06952
 18 Pd    0.00541   -0.07482    0.06001
 19 Pd    0.05597   -0.02040    0.03235
 20 Pd    0.01118   -0.10020   -0.08095
 21 Pd    0.02732   -0.06326   -0.05636
 22 Au    0.07122    0.15225    0.11107
 23 Pd    0.04874    0.00654   -0.09466
 24 Pd   -0.01938    0.02101    0.06033
 25 Pd   -0.07006    0.05130   -0.03632
 26 Pd    0.01065   -0.00249    0.01731
 27 Pd    0.00235   -0.01526    0.07542
 28 Pd    0.07126   -0.00637    0.04548
 29 Pd    0.00803   -0.03900   -0.00926
 30 Pd   -0.06261    0.04662   -0.06031
 31 Pd   -0.03451    0.10302   -0.07007
 32 Pd    0.02155   -0.05929   -0.01471
 33 Au   -0.12872   -0.06026    0.14933
 34 Au    0.09370   -0.09219   -0.15439
 35 Pd    0.03303   -0.03053    0.00495
 36 Pd   -0.01092    0.04611    0.08429
 37 Pd    0.02888   -0.00014   -0.01127
 38 Pd   -0.00081    0.00414    0.02950
 39 Pd   -0.08421    0.03940    0.04885

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.987035    0.000758    9.950561    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.983212    2.015270   10.001750    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999336    1.992750   11.987963    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991617   -0.013949   12.001528    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.977207    0.011045   13.983201    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.984023    1.983597   14.013223    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976614    2.006174   16.047371    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.007997    0.012672   16.030312    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.971168    0.018216   18.029591    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990795    2.023167   18.012930    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.012186    4.008615    9.999552    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.007331    6.006219   10.022741    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000709    6.030728   11.990876    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.988142    4.022207   11.966224    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.001340    3.997888   14.017273    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.002481    6.040740   13.986528    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.974789    6.017576   16.044322    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.003267    3.999716   16.061454    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990038    3.989601   18.021210    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.012043    6.001510   18.027841    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.002095   -0.023315   10.005063    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.990132    1.994355    9.987223    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.986553    1.983774   11.982187    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982510   -0.012122   11.999792    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.011519   -0.012042   14.018666    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.991727    1.963169   14.041678    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.012240    2.006745   16.044762    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.969187    0.011831   16.035027    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.019573   -0.002084   18.014715    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.985570    1.999458   17.993064    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.980230    4.028875    9.988551    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.969581    6.030999   10.000393    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.987704    6.035113   11.980272    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.988897    4.024235   11.966445    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.988034    4.021968   14.036370    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.970950    6.059963   14.013526    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.010825    6.017659   16.049214    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.971681    3.998725   16.056283    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.997877    4.012728   18.003058    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.961188    6.022433   18.014211    ( 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 10:25:45  -116.097279  -2.60
iter:   2 10:26:45  -132.335043  -1.79  -2.15
iter:   3 10:27:46  -116.218741  -2.30  -1.64
iter:   4 10:28:45  -114.984670  -2.85  -2.23
iter:   5 10:29:47  -114.936823  -3.62  -2.83
iter:   6 10:30:48  -114.949471c -4.21  -3.01
iter:   7 10:31:48  -114.923824c -4.79  -2.95
iter:   8 10:32:49  -114.921529c -4.69  -3.33
iter:   9 10:33:50  -114.920368c -5.11  -3.45
iter:  10 10:34:54  -114.920109c -5.71  -3.61
iter:  11 10:36:00  -114.920103c -5.64  -3.69
iter:  12 10:37:05  -114.920366c -5.83  -3.84
iter:  13 10:38:09  -114.920733c -5.98  -3.77
iter:  14 10:39:14  -114.920116c -6.49  -3.75
iter:  15 10:40:19  -114.919996c -6.37  -4.09c
iter:  16 10:41:24  -114.919904c -6.53  -4.21c
iter:  17 10:42:28  -114.919789c -6.73  -4.24c
iter:  18 10:43:33  -114.919749c -7.10  -4.40c
iter:  19 10:44:38  -114.919720c -7.01  -4.52c
iter:  20 10:45:43  -114.919740c -7.73c -4.69c

Converged after 20 iterations.

Dipole moment: (-3.586413, 0.426234, 0.023506) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -181.799551
Potential:      +10.848998
External:        +0.000000
XC:             +60.358593
Entropy (-ST):   -2.278205
Local:           -3.188677
--------------------------
Free energy:   -116.058843
Extrapolated:  -114.919740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.50587    1.51502
  0   301     -0.45158    1.28958
  0   302     -0.41167    1.09824
  0   303     -0.38159    0.94820

  1   300     -0.41613    1.12026
  1   301     -0.41009    1.09043
  1   302     -0.39299    1.00516
  1   303     -0.37790    0.92985


Fermi level: -0.39196

No gap

Forces in eV/Ang:
  0 Au    0.02120   -0.02259   -0.16240
  1 Pd    0.00678   -0.02290   -0.03074
  2 Pd   -0.02135    0.01208   -0.01842
  3 Pd    0.00795    0.03814   -0.06948
  4 Pd   -0.01352    0.01554    0.03432
  5 Pd   -0.00209    0.00942    0.01023
  6 Pd    0.01880   -0.01851   -0.02453
  7 Au   -0.02596   -0.00830    0.06254
  8 Pd   -0.01115    0.00999    0.05062
  9 Pd    0.01507   -0.00668    0.04874
 10 Pd    0.00992    0.01727   -0.01602
 11 Pd    0.00162    0.01948   -0.02960
 12 Pd   -0.03880   -0.02530   -0.04525
 13 Pd   -0.00960   -0.01426    0.06152
 14 Au    0.00071   -0.00498   -0.01095
 15 Pd    0.01118   -0.02255    0.03585
 16 Au    0.00476    0.01203    0.04226
 17 Pd    0.00184    0.01707   -0.03932
 18 Pd   -0.02061   -0.01111    0.06128
 19 Pd    0.01089    0.00641    0.04743
 20 Pd   -0.01690   -0.00940   -0.02361
 21 Pd   -0.00727   -0.01154   -0.02789
 22 Au    0.00684   -0.02301   -0.03447
 23 Pd    0.00807    0.01888   -0.04443
 24 Pd    0.00277   -0.00023    0.00531
 25 Pd    0.01326    0.00041   -0.01042
 26 Pd   -0.03089    0.00743    0.00900
 27 Pd    0.02984   -0.02168    0.00200
 28 Pd    0.01162    0.02188    0.06818
 29 Pd   -0.00987   -0.00931    0.04646
 30 Pd   -0.00868    0.00943   -0.06260
 31 Pd    0.00023    0.01088   -0.03367
 32 Pd    0.01813   -0.00559    0.04093
 33 Au    0.03923   -0.00163   -0.01716
 34 Au   -0.02391    0.02557    0.02191
 35 Pd    0.00057   -0.01079    0.01157
 36 Pd   -0.01494   -0.02551   -0.02439
 37 Pd    0.01538    0.03172   -0.00659
 38 Pd    0.01654   -0.01305    0.05160
 39 Pd   -0.00972    0.00627    0.05088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.989442   -0.001871    9.925294    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.981884    2.013336    9.996851    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.996980    1.992220   11.983119    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990282   -0.010858   11.992298    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976426    0.011994   13.986344    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.984813    1.982283   14.014528    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978481    2.003661   16.047608    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.004384    0.010582   16.037679    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.968021    0.021721   18.036754    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992053    2.024359   18.018949    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.017101    4.010207    9.995381    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.008895    6.007994   10.020522    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.997079    6.030208   11.984802    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.988813    4.020693   11.970929    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.000321    3.998518   14.018072    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.002248    6.041633   13.990922    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.976184    6.019815   16.048538    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.002473    4.001601   16.060940    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.987985    3.985442   18.029559    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.015546    6.001025   18.034211    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.000657   -0.028051   10.000512    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.990381    1.990904    9.982076    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.988665    1.984355   11.980331    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.984694   -0.010391   11.992106    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.011850   -0.012032   14.021205    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.991711    1.962738   14.040902    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.009685    2.007556   16.047461    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.971954    0.009545   16.038081    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.023657    0.000073   18.023153    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.984817    1.997126   17.996694    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.976773    4.031948    9.979522    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.968107    6.035596    9.994817    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.989785    6.033730   11.983301    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.990058    4.023027   11.966837    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.987414    4.022813   14.035776    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.971381    6.059861   14.015052    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.009394    6.016131   16.050210    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.973668    4.001694   16.056999    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999629    4.011476   18.008729    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.956921    6.024446   18.020806    ( 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 10:47:20  -115.168042  -2.92
iter:   2 10:48:24  -115.110083  -2.86  -2.47
iter:   3 10:49:28  -114.936189c -3.79  -2.64
iter:   4 10:50:31  -114.941183c -4.58  -3.22
iter:   5 10:51:35  -114.935422c -4.90  -3.12
iter:   6 10:52:39  -114.929940c -4.87  -3.23
iter:   7 10:53:43  -114.929414c -5.29  -3.60
iter:   8 10:54:48  -114.929249c -5.72  -3.72
iter:   9 10:55:52  -114.929469c -5.96  -3.79
iter:  10 10:56:56  -114.929595c -5.98  -3.88
iter:  11 10:58:00  -114.930536c -5.97  -4.04c
iter:  12 10:59:04  -114.929485c -6.16  -3.59
iter:  13 11:00:09  -114.929371c -6.77  -4.23c
iter:  14 11:01:12  -114.929294c -6.66  -4.35c
iter:  15 11:02:16  -114.929255c -6.95  -4.51c
iter:  16 11:03:20  -114.929254c -7.47c -4.66c

Converged after 16 iterations.

Dipole moment: (-3.550917, 0.433518, 0.025323) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -184.848569
Potential:      +13.391282
External:        +0.000000
XC:             +60.862517
Entropy (-ST):   -2.278394
Local:           -3.195287
--------------------------
Free energy:   -116.068451
Extrapolated:  -114.929254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.50949    1.51905
  0   301     -0.45460    1.29186
  0   302     -0.41449    1.09971
  0   303     -0.38347    0.94500

  1   300     -0.41592    1.10680
  1   301     -0.41121    1.08346
  1   302     -0.39434    0.99929
  1   303     -0.37896    0.92255


Fermi level: -0.39448

No gap

Forces in eV/Ang:
  0 Au    0.01174   -0.01186   -0.09041
  1 Pd    0.02103   -0.00263   -0.01258
  2 Pd   -0.00141   -0.00684   -0.02011
  3 Pd   -0.00494    0.01050   -0.01468
  4 Pd   -0.00102    0.00249   -0.00768
  5 Pd   -0.00748   -0.00348   -0.00151
  6 Pd    0.00502    0.01195   -0.00666
  7 Au    0.01934    0.01116    0.05386
  8 Pd   -0.00053   -0.00394    0.04483
  9 Pd    0.00926   -0.00429    0.02862
 10 Pd   -0.00918    0.01130    0.00129
 11 Pd    0.00092   -0.00174   -0.01362
 12 Pd   -0.00609    0.00569   -0.02428
 13 Pd   -0.01430   -0.00517    0.01795
 14 Au    0.00972   -0.00712   -0.01480
 15 Pd   -0.00382    0.00126   -0.00983
 16 Au   -0.00909   -0.01933    0.06757
 17 Pd   -0.00299    0.00325   -0.00278
 18 Pd   -0.01213    0.00675    0.02233
 19 Pd   -0.00092   -0.00050    0.03535
 20 Pd   -0.01259    0.01310   -0.00975
 21 Pd   -0.01042    0.01108   -0.01888
 22 Au   -0.00777   -0.02746   -0.05177
 23 Pd    0.01271    0.00356   -0.01572
 24 Pd   -0.00636    0.00485   -0.00989
 25 Pd    0.00556   -0.00286    0.00313
 26 Pd   -0.01076   -0.00113    0.00231
 27 Pd   -0.00311   -0.00330   -0.00395
 28 Pd   -0.01003    0.01356    0.03379
 29 Pd   -0.00736    0.00958    0.02512
 30 Pd    0.00903   -0.00461   -0.01606
 31 Pd   -0.00121   -0.02636   -0.01407
 32 Pd    0.00431    0.00905    0.01756
 33 Au    0.02419    0.00714   -0.06858
 34 Au   -0.01088    0.00817    0.03483
 35 Pd    0.00652    0.00490   -0.00171
 36 Pd   -0.00481   -0.00643   -0.00332
 37 Pd    0.00493    0.00774    0.00999
 38 Pd    0.01176   -0.00981    0.02627
 39 Pd    0.01002   -0.00654    0.02859

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.992431   -0.005025    9.893875    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.983012    2.012574    9.991302    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.995639    1.989213   11.975355    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.986738   -0.008783   11.984789    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976876    0.011801   13.986105    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.985061    1.979213   14.014908    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.980041    2.004224   16.048988    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.005243    0.010246   16.049786    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.965104    0.024495   18.048499    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993737    2.025719   18.026881    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.020860    4.012444    9.991582    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.010800    6.008186   10.018024    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.995095    6.033001   11.977563    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.988510    4.019096   11.974361    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.000220    3.998989   14.017796    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.999871    6.045160   13.991831    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.976310    6.018312   16.060572    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.000483    4.003076   16.063320    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.985348    3.982413   18.038128    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.018721    5.999820   18.043640    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.998364   -0.030969    9.995069    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.989649    1.989452    9.975069    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.989762    1.983499   11.973294    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.988983   -0.009265   11.983808    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.010703   -0.010955   14.022344    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.990982    1.962380   14.040949    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.007521    2.007643   16.050089    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.972203    0.008007   16.041107    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.025987    0.002959   18.033127    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983577    1.996637   18.001323    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.974789    4.034074    9.971429    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.966064    6.036079    9.988428    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.991595    6.033611   11.986372    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.991264    4.022486   11.958453    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.987585    4.022311   14.037909    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.973230    6.060954   14.015550    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.008045    6.015740   16.053161    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.975752    4.003817   16.059688    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.002228    4.009502   18.015639    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.954140    6.025337   18.029275    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:04:56  -115.534496  -2.67
iter:   2 11:06:00  -116.335747  -2.45  -2.27
iter:   3 11:07:05  -116.462567  -2.71  -2.17
iter:   4 11:08:09  -114.952884  -3.41  -2.13
iter:   5 11:09:13  -114.942933  -4.38  -3.12
iter:   6 11:10:17  -114.938504c -4.61  -3.24
iter:   7 11:11:22  -114.936213c -4.80  -3.38
iter:   8 11:12:27  -114.935890c -5.46  -3.60
iter:   9 11:13:32  -114.936677c -5.87  -3.71
iter:  10 11:14:35  -114.936068c -5.99  -3.60
iter:  11 11:15:33  -114.935842c -5.81  -3.77
iter:  12 11:16:31  -114.935847c -6.33  -4.00c
iter:  13 11:17:27  -114.935664c -6.52  -4.14c
iter:  14 11:18:31  -114.935600c -6.59  -4.29c
iter:  15 11:19:28  -114.935548c -6.79  -4.44c
iter:  16 11:20:25  -114.935559c -7.33  -4.50c
iter:  17 11:21:23  -114.935523c -7.44c -4.37c

Converged after 17 iterations.

Dipole moment: (-3.533179, 0.345968, 0.027001) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -188.340174
Potential:      +16.301312
External:        +0.000000
XC:             +61.460291
Entropy (-ST):   -2.279489
Local:           -3.217207
--------------------------
Free energy:   -116.075268
Extrapolated:  -114.935523

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.51211    1.52017
  0   301     -0.45703    1.29240
  0   302     -0.41733    1.10234
  0   303     -0.38641    0.94815

  1   300     -0.41519    1.09174
  1   301     -0.41234    1.07759
  1   302     -0.39386    0.98536
  1   303     -0.38050    0.91872


Fermi level: -0.39679

No gap

Forces in eV/Ang:
  0 Au    0.00067   -0.00087   -0.01222
  1 Pd    0.01042    0.00361   -0.00902
  2 Pd    0.00382   -0.00993   -0.01814
  3 Pd   -0.00455   -0.00220   -0.00576
  4 Pd    0.00003   -0.00160    0.01205
  5 Pd   -0.01049   -0.00110   -0.00251
  6 Pd   -0.00232   -0.00047    0.00587
  7 Au    0.00135    0.00662    0.01489
  8 Pd    0.00324   -0.00393    0.01965
  9 Pd    0.00156    0.00321    0.01784
 10 Pd   -0.00639    0.00404    0.00299
 11 Pd    0.00066   -0.00882   -0.00329
 12 Pd    0.00441    0.01050   -0.01744
 13 Pd   -0.00727    0.00233   -0.00466
 14 Au    0.00037   -0.00329   -0.02317
 15 Pd   -0.00410   -0.00079   -0.00262
 16 Au   -0.00371    0.00261    0.02922
 17 Pd    0.00856   -0.00306    0.00928
 18 Pd   -0.00370    0.00482    0.01378
 19 Pd   -0.00240   -0.00582    0.02760
 20 Pd   -0.00539    0.01131   -0.00036
 21 Pd    0.00268    0.00397   -0.02244
 22 Au   -0.00963   -0.02045   -0.01887
 23 Pd    0.00676   -0.00265   -0.00883
 24 Pd   -0.00172    0.00266   -0.01655
 25 Pd    0.00995   -0.00290   -0.00484
 26 Pd    0.00430    0.00305    0.00392
 27 Pd   -0.00076    0.00505   -0.00082
 28 Pd   -0.00903    0.00523    0.01636
 29 Pd   -0.00288    0.01252    0.00975
 30 Pd    0.00538   -0.00531    0.00842
 31 Pd    0.00192   -0.01913   -0.01015
 32 Pd   -0.00456    0.01256    0.00070
 33 Au    0.01411    0.00717   -0.02870
 34 Au   -0.00426    0.00706    0.01713
 35 Pd    0.00747    0.00297   -0.00318
 36 Pd    0.00291   -0.00350    0.00380
 37 Pd   -0.01007   -0.00491    0.00884
 38 Pd    0.00421   -0.00511    0.00634
 39 Pd    0.00834   -0.00759    0.01758

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.804    15.804   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     91.390    91.390   1.4% ||
Hamiltonian:                                12.868     0.065   0.0% |
 Atomic:                                     3.153     2.059   0.0% |
  XC Correction:                             1.094     1.094   0.0% |
 Calculate atomic Hamiltonians:              6.274     6.274   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 3.327     3.327   0.0% |
LCAO initialization:                        77.714     0.435   0.0% |
 LCAO eigensolver:                           6.772     0.001   0.0% |
  Calculate projections:                     0.060     0.060   0.0% |
  DenseAtomicCorrection:                     0.046     0.046   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.335     0.335   0.0% |
  Potential matrix:                          6.301     6.301   0.1% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              68.585    68.585   1.0% |
 Set positions (LCAO WFS):                   1.921     0.425   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.000     1.000   0.0% |
  ST tci:                                    0.376     0.376   0.0% |
  mktci:                                     0.117     0.117   0.0% |
PWDescriptor:                                0.537     0.537   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                6525.789   378.149   5.6% |-|
 Davidson:                                5461.325  1205.556  17.8% |------|
  Apply H:                                 420.994   412.342   6.1% |-|
   HMM T:                                    8.652     8.652   0.1% |
  Subspace diag:                           909.334     0.032   0.0% |
   calc_h_matrix:                          616.338   180.092   2.7% ||
    Apply H:                               436.246   427.176   6.3% |--|
     HMM T:                                  9.070     9.070   0.1% |
   diagonalize:                             16.828    16.828   0.2% |
   rotate_psi:                             276.137   276.137   4.1% |-|
  calc. matrices:                         1982.123  1129.407  16.7% |------|
   Apply H:                                852.716   835.236  12.4% |----|
    HMM T:                                  17.480    17.480   0.3% |
  diagonalize:                             390.635   390.635   5.8% |-|
  rotate_psi:                              552.683   552.683   8.2% |--|
 Density:                                  398.133     0.007   0.0% |
  Atomic density matrices:                   1.444     1.444   0.0% |
  Mix:                                     148.003   148.003   2.2% ||
  Multipole moments:                         0.148     0.148   0.0% |
  Pseudo density:                          248.532   248.526   3.7% ||
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              264.184     1.249   0.0% |
  Atomic:                                   63.083    40.484   0.6% |
   XC Correction:                           22.598    22.598   0.3% |
  Calculate atomic Hamiltonians:           129.203   129.203   1.9% ||
  Communicate:                               0.193     0.193   0.0% |
  Poisson:                                   0.987     0.987   0.0% |
  XC 3D grid:                               69.470    69.470   1.0% |
 Orthonormalize:                            23.997     0.002   0.0% |
  calc_s_matrix:                             4.223     4.223   0.1% |
  inverse-cholesky:                          0.325     0.325   0.0% |
  projections:                              12.931    12.931   0.2% |
  rotate_psi_s:                              6.516     6.516   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      37.174    37.174   0.5% |
-------------------------------------------------------------------
Total:                                              6761.311 100.0%

Memory usage: 1012.77 MiB
Date: Mon Mar 27 11:21:40 2023
