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

User:   lacmarco@node055.cluster
Date:   Mon Mar 27 09:50:01 2023
Arch:   x86_64
Pid:    67504
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -9041063.528220

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.53 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:51:56  -153.359087
iter:   2 09:52:43  -142.754517  -1.25  -1.20
iter:   3 09:53:31  -135.814632  -1.59  -1.27
iter:   4 09:54:13  -125.923567  -0.71  -1.32
iter:   5 09:54:52  -140.460250  -1.27  -1.62
iter:   6 09:55:32  -121.578129  -1.74  -1.53
iter:   7 09:56:09  -119.463611  -2.13  -1.85
iter:   8 09:56:54  -118.531639  -2.37  -1.93
iter:   9 09:57:40  -118.235693  -2.57  -2.03
iter:  10 09:58:26  -118.082403  -2.77  -2.10
iter:  11 09:59:13  -117.854183  -2.88  -2.18
iter:  12 10:00:01  -117.783133c -2.92  -2.27
iter:  13 10:00:48  -117.748968c -3.47  -2.36
iter:  14 10:01:33  -117.761986c -3.61  -2.45
iter:  15 10:02:14  -117.731232c -3.40  -2.48
iter:  16 10:02:55  -117.707716c -3.86  -2.61
iter:  17 10:03:36  -117.700815c -4.03  -2.77
iter:  18 10:04:20  -117.690502c -4.28  -2.82
iter:  19 10:05:08  -117.688362c -4.36  -2.93
iter:  20 10:05:57  -117.693825c -4.32  -3.03
iter:  21 10:06:46  -117.683101c -4.72  -3.03
iter:  22 10:07:35  -117.683683c -5.52  -3.26
iter:  23 10:08:23  -117.681850c -4.80  -3.29
iter:  24 10:09:13  -117.681473c -5.65  -3.52
iter:  25 10:10:13  -117.681422c -5.84  -3.72
iter:  26 10:11:12  -117.681553c -5.72  -3.83
iter:  27 10:12:00  -117.681454c -6.65  -3.93
iter:  28 10:12:51  -117.681463c -6.93  -4.11c
iter:  29 10:13:37  -117.681490c -6.77  -4.11c
iter:  30 10:14:27  -117.681475c -7.44c -4.24c

Converged after 30 iterations.

Dipole moment: (-4.556139, -0.106107, 0.071688) |e|*Ang

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

Kinetic:       -194.219443
Potential:      +22.534331
External:        +0.000000
XC:             +57.914425
Entropy (-ST):   -2.216263
Local:           -2.802657
--------------------------
Free energy:   -118.789606
Extrapolated:  -117.681475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35104    1.42335
  0   304     -0.33571    1.35844
  0   305     -0.30915    1.23769
  0   306     -0.27668    1.07977

  1   303     -0.28793    1.13537
  1   304     -0.26789    1.03601
  1   305     -0.24610    0.92719
  1   306     -0.21476    0.77431


Fermi level: -0.26069

No gap

Forces in eV/Ang:
  0 Pd   -0.15987    0.00103    0.15822
  1 Au   -0.18407   -0.19371   -0.66924
  2 Pd   -0.42709   -0.12976   -0.04891
  3 Pd   -0.11878   -0.24113    0.04642
  4 Pd    0.00642   -0.14012   -0.15599
  5 Au   -0.16858   -0.18339    0.40466
  6 Pd   -0.02205    0.08240    0.15199
  7 Pd   -0.00093    0.02489    0.17809
  8 Pd    0.09916    0.19240   -0.04242
  9 Pd   -0.00140   -0.15482   -0.02999
 10 Pd   -0.30982   -0.00119    0.02035
 11 Au    0.00947    0.19637   -0.46748
 12 Pd   -0.30608    0.12421    0.09140
 13 Au   -0.17521    0.34772    0.05725
 14 Pd   -0.27016    0.14728    0.13985
 15 Pd    0.00327    0.11235    0.11589
 16 Pd    0.10940   -0.08723   -0.26689
 17 Pd    0.00399   -0.04149   -0.02379
 18 Pd   -0.16765   -0.20198    0.01133
 19 Au    0.00167    0.32525    0.40454
 20 Au    0.00077   -0.11748   -0.48403
 21 Pd    0.15098   -0.13402    0.02497
 22 Pd    0.12907    0.01897    0.11297
 23 Au    0.58079   -0.18100   -0.10884
 24 Pd    0.12332   -0.11206   -0.08949
 25 Pd   -0.00511   -0.28163   -0.00897
 26 Pd    0.13378    0.13597   -0.01399
 27 Pd    0.03374    0.09009    0.18250
 28 Au   -0.00145    0.22285   -0.07551
 29 Pd   -0.10016    0.18416   -0.04842
 30 Pd    0.00236    0.11882   -0.10447
 31 Pd    0.29040    0.12907   -0.11071
 32 Pd   -0.00710   -0.02093    0.26923
 33 Pd    0.30794    0.13160    0.09087
 34 Pd    0.12902    0.11558   -0.06080
 35 Pd    0.26287    0.27850    0.28300
 36 Pd   -0.00252   -0.14474   -0.19275
 37 Pd   -0.10140   -0.08835   -0.24175
 38 Pd   -0.00310   -0.16505    0.04037
 39 Pd    0.16803   -0.19731    0.00707
 40 Au   -0.00259   -0.16525    0.44830

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.972223    0.000103   10.015822    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.975250    1.986077    9.933076    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.945500    1.992471   12.000556    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981779   -0.024113   12.010089    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988851   -0.014012   13.995297    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976799    1.987109   14.051361    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986004    2.013688   16.031542    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993564    0.002489   16.034152    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.998125    0.019240   18.017549    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993517    1.989966   18.018792    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.957227    4.010776   10.002035    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.994604    6.035980    9.953252    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.957602    6.028764   12.014588    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.976136    4.045668   12.011172    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.961194    4.025623   14.024880    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993984    6.027578   14.022485    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999149    6.007619   15.989654    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994056    4.006747   16.013964    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.971445    3.990697   18.022924    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993824    6.048868   18.062244    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993734    3.999147   19.978835    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.014203   -0.013402   10.002497    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.995669    2.007344   10.011297    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.057184    1.987347   11.994564    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995094   -0.011206   11.996499    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998594   -0.028163   14.009998    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996140    2.019045   14.009496    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002478    2.014456   16.034593    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982617    0.022285   16.008792    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.989088    0.018416   18.016948    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982998    2.017329   18.011344    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.028145    4.023803    9.988929    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982052    6.014250   10.026923    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.029899    6.029502   12.014534    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.995664    4.022453   11.999368    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.025391    4.038746   14.039195    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982509    6.001869   13.991620    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988965    6.007508   15.992168    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982452    3.994390   16.020380    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.015908    3.991164   18.022498    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982503    5.999818   18.066620    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:15:45  -122.091684  -1.48
iter:   2 10:16:37  -141.028375  -1.56  -1.93
iter:   3 10:17:29  -120.204714  -2.14  -1.55
iter:   4 10:18:22  -118.397190  -2.37  -2.05
iter:   5 10:19:13  -118.125119  -3.00  -2.36
iter:   6 10:20:05  -118.106174c -3.18  -2.48
iter:   7 10:20:56  -117.944283c -3.22  -2.50
iter:   8 10:21:48  -117.916373c -3.71  -2.76
iter:   9 10:22:41  -117.912949c -4.41  -2.95
iter:  10 10:23:31  -117.908367c -4.61  -3.02
iter:  11 10:24:23  -117.907948c -4.49  -3.13
iter:  12 10:25:14  -117.910407c -4.85  -3.27
iter:  13 10:26:08  -117.908586c -5.17  -3.27
iter:  14 10:26:59  -117.907332c -5.47  -3.39
iter:  15 10:27:52  -117.906354c -5.14  -3.53
iter:  16 10:28:42  -117.906116c -5.28  -3.70
iter:  17 10:29:36  -117.905962c -5.94  -3.78
iter:  18 10:30:26  -117.906037c -6.27  -3.84
iter:  19 10:31:20  -117.905922c -6.03  -3.85
iter:  20 10:32:10  -117.905797c -6.57  -3.90
iter:  21 10:33:03  -117.905779c -6.66  -4.04c
iter:  22 10:33:53  -117.905750c -6.75  -4.11c
iter:  23 10:34:47  -117.905773c -6.84  -4.19c
iter:  24 10:35:38  -117.905765c -6.84  -4.27c
iter:  25 10:36:33  -117.905817c -7.09  -4.33c
iter:  26 10:37:26  -117.905801c -7.05  -4.33c
iter:  27 10:38:17  -117.905780c -7.36  -4.32c
iter:  28 10:39:10  -117.905781c -7.19  -4.52c
iter:  29 10:40:04  -117.905774c -7.68c -4.65c

Converged after 29 iterations.

Dipole moment: (-2.499077, 1.253017, 0.076088) |e|*Ang

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

Kinetic:       -199.863097
Potential:      +27.175541
External:        +0.000000
XC:             +58.752410
Entropy (-ST):   -2.211972
Local:           -2.864642
--------------------------
Free energy:   -119.011760
Extrapolated:  -117.905774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36458    1.45085
  0   304     -0.34401    1.36527
  0   305     -0.31020    1.21069
  0   306     -0.27985    1.06205

  1   303     -0.29081    1.11642
  1   304     -0.27328    1.02927
  1   305     -0.24593    0.89295
  1   306     -0.22317    0.78225


Fermi level: -0.26742

No gap

Forces in eV/Ang:
  0 Pd   -0.07955   -0.03439    0.02318
  1 Au   -0.01628   -0.00777   -0.11976
  2 Pd    0.09330    0.03402    0.01715
  3 Pd    0.02926    0.06002   -0.06107
  4 Pd   -0.05071   -0.03487    0.02125
  5 Au    0.07722    0.05128   -0.17402
  6 Pd   -0.02069    0.01171    0.04468
  7 Pd   -0.00778   -0.04791    0.10279
  8 Pd   -0.05066    0.04727   -0.03760
  9 Pd   -0.00387   -0.09195   -0.00490
 10 Pd   -0.07551    0.02644    0.01060
 11 Au   -0.00940    0.04055   -0.22767
 12 Pd    0.01560    0.00110   -0.03685
 13 Au    0.06090   -0.13732   -0.05305
 14 Pd   -0.00789   -0.01078    0.01019
 15 Pd   -0.01845    0.00232    0.00946
 16 Pd   -0.04786    0.01227    0.07741
 17 Pd   -0.00936    0.07303    0.12579
 18 Pd   -0.07113   -0.02927   -0.01789
 19 Au   -0.00370    0.12911    0.17360
 20 Au    0.00065   -0.10944   -0.30268
 21 Pd    0.05139   -0.06190   -0.01007
 22 Pd    0.09073    0.00962   -0.10184
 23 Au   -0.23720    0.08367    0.03170
 24 Pd    0.03371   -0.05141    0.04179
 25 Pd    0.01004    0.01206    0.00021
 26 Pd    0.02575    0.01572    0.04252
 27 Pd   -0.00017    0.01058   -0.02336
 28 Au    0.01838   -0.12645    0.03015
 29 Pd    0.04873    0.04237   -0.03834
 30 Pd    0.00769    0.02138    0.03299
 31 Pd    0.03334    0.03890    0.03154
 32 Pd    0.00583   -0.00617    0.03344
 33 Pd   -0.02534   -0.02028   -0.03016
 34 Pd    0.00773    0.02271    0.00894
 35 Pd   -0.03079   -0.07731   -0.05656
 36 Pd    0.02216    0.03249    0.07588
 37 Pd    0.04839    0.01548    0.14130
 38 Pd    0.01652    0.05937    0.10746
 39 Pd    0.07195   -0.02554   -0.01351
 40 Au    0.00471    0.01961    0.10066

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.961865   -0.003409   10.020376    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.971048    1.982616    9.911587    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.949196    1.994176   12.001643    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.983146   -0.021274   12.004464    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.983738   -0.019516   13.995331    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.982400    1.989846   14.039078    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983580    2.016023   16.038216    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992753   -0.002082   16.047144    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.994293    0.026735   18.013109    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993101    1.978405   18.017877    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.945221    4.013471   10.003401    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993770    6.042840    9.923471    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.954992    6.030585   12.012065    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.979973    4.036366   12.006519    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.956669    4.026543   14.027850    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992137    6.029362   14.025049    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.995745    6.007678   15.993922    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993152    4.013666   16.026539    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.961843    3.984917   18.021245    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993467    6.066584   18.085614    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993812    3.986306   19.941132    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.021550   -0.021595   10.001808    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.006749    2.008592   10.002406    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.040844    1.993440   11.996318    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.000248   -0.018021   11.999555    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999553   -0.030800   14.009896    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.000621    2.022527   14.013665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002925    2.016781   16.034707    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.984482    0.012381   16.010846    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.992708    0.025295   18.012350    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983820    2.021157   18.013290    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.035558    4.029568    9.990642    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982552    6.013329   10.034056    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.031535    6.029233   12.012691    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.998232    4.026372   11.999448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.025848    4.034647   14.037286    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984747    6.003211   13.996752    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.992533    6.007880   16.003335    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984104    3.998208   16.031957    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.025598    3.985830   18.021209    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982950    5.999556   18.083111    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:41:22  -119.977340  -2.46
iter:   2 10:42:14  -142.573862  -1.56  -2.04
iter:   3 10:43:05  -120.250829  -2.14  -1.55
iter:   4 10:43:59  -118.139460  -2.62  -2.14
iter:   5 10:44:51  -117.972111  -3.34  -2.67
iter:   6 10:45:44  -117.974782c -4.10  -3.04
iter:   7 10:46:38  -117.955054c -4.59  -2.99
iter:   8 10:47:31  -117.951811c -4.64  -3.26
iter:   9 10:48:22  -117.950603c -4.90  -3.38
iter:  10 10:49:14  -117.950164c -5.41  -3.55
iter:  11 10:50:08  -117.949880c -5.53  -3.64
iter:  12 10:51:02  -117.949893c -5.76  -3.81
iter:  13 10:51:54  -117.952041c -5.71  -3.86
iter:  14 10:52:44  -117.949848c -5.88  -3.51
iter:  15 10:53:37  -117.949686c -6.20  -3.96
iter:  16 10:54:28  -117.949668c -6.67  -4.20c
iter:  17 10:55:21  -117.949624c -6.75  -4.30c
iter:  18 10:56:14  -117.949598c -6.89  -4.34c
iter:  19 10:57:09  -117.949557c -7.05  -4.49c
iter:  20 10:58:00  -117.949592c -7.36  -4.57c
iter:  21 10:58:53  -117.949564c -7.49c -4.51c

Converged after 21 iterations.

Dipole moment: (-2.084408, 2.358470, 0.076205) |e|*Ang

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

Kinetic:       -201.264464
Potential:      +28.249060
External:        +0.000000
XC:             +59.011260
Entropy (-ST):   -2.208172
Local:           -2.841335
--------------------------
Free energy:   -119.053650
Extrapolated:  -117.949564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36853    1.45808
  0   304     -0.34649    1.36676
  0   305     -0.31273    1.21259
  0   306     -0.28145    1.05941

  1   303     -0.29212    1.11234
  1   304     -0.27283    1.01637
  1   305     -0.24754    0.89037
  1   306     -0.22521    0.78183


Fermi level: -0.26955

No gap

Forces in eV/Ang:
  0 Pd   -0.02987   -0.02065    0.00104
  1 Au   -0.01161   -0.00441   -0.06763
  2 Pd    0.06369    0.01744   -0.00074
  3 Pd    0.01190    0.00096   -0.07977
  4 Pd    0.02884    0.02843    0.03751
  5 Au   -0.01775   -0.00170    0.02175
  6 Pd    0.03171   -0.01058   -0.04974
  7 Pd   -0.00723   -0.00582   -0.02819
  8 Pd   -0.06792    0.01812    0.00943
  9 Pd    0.00410   -0.07783   -0.03543
 10 Pd    0.00537    0.03197    0.00521
 11 Au   -0.01997   -0.01038   -0.09615
 12 Pd    0.11994   -0.04593   -0.02553
 13 Au   -0.00749    0.02423   -0.11630
 14 Pd    0.04745   -0.00777    0.01060
 15 Pd    0.00176   -0.02333   -0.00763
 16 Pd   -0.00182   -0.00130    0.10696
 17 Pd   -0.00284    0.04555    0.07848
 18 Pd   -0.03641    0.01507   -0.01174
 19 Au   -0.01005    0.08622    0.09343
 20 Au    0.00013   -0.09767   -0.14723
 21 Pd    0.03973   -0.00195    0.01547
 22 Pd    0.00101   -0.00602   -0.00819
 23 Au   -0.02361   -0.00300   -0.06929
 24 Pd   -0.05385    0.07669    0.04515
 25 Pd    0.00202    0.01976    0.01411
 26 Pd   -0.01502   -0.01203    0.01232
 27 Pd   -0.00361   -0.00993   -0.05490
 28 Au   -0.00662   -0.04321    0.02778
 29 Pd    0.07054    0.03090    0.00003
 30 Pd   -0.00700   -0.02780    0.03602
 31 Pd   -0.00007    0.01601    0.01881
 32 Pd    0.00187   -0.00228   -0.02097
 33 Pd   -0.08838   -0.02677   -0.00777
 34 Pd   -0.02571   -0.04463    0.03965
 35 Pd   -0.01561   -0.00392    0.00363
 36 Pd   -0.02090   -0.01245    0.05938
 37 Pd    0.00682   -0.00842    0.09873
 38 Pd   -0.00877    0.05630    0.02755
 39 Pd    0.04077    0.00099   -0.01858
 40 Au    0.00928    0.04075    0.08642

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.950092   -0.008610   10.024345    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.965474    1.978504    9.883810    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.957968    1.996885   12.001801    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.984892   -0.021252   11.989302    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.985240   -0.019382   13.999957    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.981689    1.989825   14.038259    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986873    2.016362   16.035580    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991166   -0.005446   16.051675    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982379    0.035283   18.011665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993478    1.958614   18.011690    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.936793    4.019931   10.005144    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.990292    6.046677    9.887988    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.969623    6.025511   12.007357    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.979762    4.037240   11.986397    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.959331    4.026969   14.032230    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991357    6.027645   14.026221    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.994295    6.006871   16.010845    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992221    4.024367   16.045705    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.949449    3.982387   18.018553    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.991731    6.092491   18.116494    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993883    3.963003   19.893092    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.033022   -0.027638   10.003966    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.014289    2.008533    9.996818    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.032007    1.995185   11.985907    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995888   -0.011038   12.007597    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.000382   -0.031372   14.011936    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.001903    2.023704   14.017872    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002879    2.017270   16.027696    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.984539    0.001641   16.015744    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.004895    0.035385   18.009328    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983241    2.019989   18.019177    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.041990    4.036321    9.993707    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983077    6.012291   10.036962    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.021194    6.025939   12.011098    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.996730    4.022652   12.005130    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.025654    4.033715   14.038817    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982822    6.001015   14.007422    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.994905    6.006155   16.023185    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983695    4.007847   16.043203    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.038717    3.981432   18.017662    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.984614    6.004438   18.109243    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:00:14  -120.155195  -2.29
iter:   2 11:01:06  -142.030217  -1.55  -2.03
iter:   3 11:01:59  -120.148544  -2.11  -1.56
iter:   4 11:02:50  -118.171344  -2.63  -2.15
iter:   5 11:03:45  -118.015233  -3.36  -2.68
iter:   6 11:04:37  -118.019994c -4.16  -2.97
iter:   7 11:05:31  -117.990410c -4.33  -2.94
iter:   8 11:06:25  -117.987070c -4.55  -3.19
iter:   9 11:07:18  -117.984764c -4.78  -3.25
iter:  10 11:08:10  -117.983584c -5.24  -3.43
iter:  11 11:09:03  -117.983588c -5.70  -3.56
iter:  12 11:09:57  -117.983243c -5.40  -3.61
iter:  13 11:10:52  -117.983016c -5.75  -3.70
iter:  14 11:11:43  -117.983143c -6.19  -3.93
iter:  15 11:12:32  -117.982932c -6.09  -3.83
iter:  16 11:13:24  -117.982834c -6.40  -4.08c
iter:  17 11:14:16  -117.982756c -6.74  -4.26c
iter:  18 11:15:03  -117.982699c -6.63  -4.31c
iter:  19 11:15:52  -117.982661c -7.11  -4.44c
iter:  20 11:16:42  -117.982671c -7.57c -4.61c

Converged after 20 iterations.

Dipole moment: (-1.836276, 2.365346, 0.073731) |e|*Ang

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

Kinetic:       -203.028688
Potential:      +29.602593
External:        +0.000000
XC:             +59.381981
Entropy (-ST):   -2.201459
Local:           -2.837828
--------------------------
Free energy:   -119.083401
Extrapolated:  -117.982671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37524    1.46188
  0   304     -0.35197    1.36560
  0   305     -0.31851    1.21276
  0   306     -0.28956    1.07121

  1   303     -0.29697    1.10795
  1   304     -0.27446    0.99583
  1   305     -0.25369    0.89235
  1   306     -0.23036    0.77901


Fermi level: -0.27530

No gap

Forces in eV/Ang:
  0 Pd   -0.00620   -0.00207   -0.00995
  1 Au   -0.00518   -0.00230   -0.01164
  2 Pd    0.03019   -0.00038   -0.01371
  3 Pd    0.00314   -0.00318   -0.03444
  4 Pd    0.02780   -0.00731   -0.00287
  5 Au    0.00640    0.02933    0.02127
  6 Pd   -0.01164   -0.00307   -0.03679
  7 Pd    0.01186   -0.02908   -0.06073
  8 Pd   -0.04268    0.01062    0.04877
  9 Pd    0.00759   -0.06101   -0.07129
 10 Pd    0.02207    0.00363   -0.02863
 11 Au   -0.00127   -0.00913   -0.02762
 12 Pd    0.00937    0.00645    0.03095
 13 Au    0.00278    0.00634   -0.04527
 14 Pd    0.05762    0.01265    0.00508
 15 Pd    0.01498   -0.02519    0.00962
 16 Pd    0.02944    0.00704    0.06063
 17 Pd    0.01137    0.00798    0.03067
 18 Pd   -0.01463    0.01277   -0.01151
 19 Au    0.00072    0.05705    0.00962
 20 Au    0.00251   -0.06809    0.03566
 21 Pd    0.00963    0.01494   -0.00856
 22 Pd   -0.02742   -0.00016    0.02240
 23 Au    0.00702   -0.00766   -0.03385
 24 Pd   -0.00944    0.00914    0.04843
 25 Pd   -0.02435    0.00597    0.00130
 26 Pd   -0.02697   -0.01024   -0.00093
 27 Pd    0.01090   -0.00661   -0.03213
 28 Au   -0.00242    0.03632   -0.01298
 29 Pd    0.03811    0.01428    0.03834
 30 Pd   -0.00243   -0.03214    0.00445
 31 Pd   -0.01234   -0.00630   -0.02233
 32 Pd    0.00200    0.00674    0.00621
 33 Pd   -0.03289   -0.00194    0.01338
 34 Pd   -0.01003   -0.01573    0.04386
 35 Pd   -0.05115    0.00936    0.01039
 36 Pd    0.00497   -0.00741   -0.03275
 37 Pd   -0.04149    0.00589    0.03855
 38 Pd    0.00013   -0.00504   -0.03439
 39 Pd    0.01147    0.00668   -0.01469
 40 Au    0.00214    0.03762    0.06906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.944175   -0.010870   10.025019    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.962475    1.976389    9.870748    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.964644    1.997781   12.000228    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985960   -0.021169   11.979955    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988185   -0.021579   14.000600    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.983504    1.994223   14.038427    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985568    2.016578   16.031585    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992192   -0.011080   16.047569    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.973115    0.040422   18.016824    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994484    1.943266   18.000546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.934995    4.022519   10.002055    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.989127    6.047946    9.869287    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.973609    6.025624   12.009857    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.980829    4.036441   11.974657    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.966509    4.029019   14.034646    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992766    6.024332   14.028385    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997180    6.007588   16.023690    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993318    4.029427   16.057010    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.942425    3.982141   18.016032    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.991340    6.110168   18.130301    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994251    3.945627   19.878117    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.038668   -0.028914   10.003200    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.014881    2.008777    9.996607    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.027596    1.995811   11.979282    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994778   -0.009704   12.016547    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997547   -0.031417   14.012563    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.999654    2.023439   14.019635    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004429    2.017052   16.021885    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.984634    0.001898   16.015584    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.013568    0.041237   18.012693    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982960    2.016327   18.021529    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.043609    4.038385    9.991781    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983571    6.012732   10.040142    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.014884    6.024908   12.012144    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.995659    4.020587   12.012286    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.019036    4.033984   14.040280    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983511    5.999735   14.006606    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.990675    6.006569   16.035289    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983973    4.010198   16.043808    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.045510    3.980036   18.014598    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.985386    6.010453   18.128360    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:52  -118.137139  -2.82
iter:   2 11:18:38  -119.923886  -2.81  -2.63
iter:   3 11:19:28  -118.062857  -3.13  -2.09
iter:   4 11:20:17  -117.998930  -4.01  -2.82
iter:   5 11:21:06  -117.997869c -4.68  -3.27
iter:   6 11:21:52  -117.994617c -4.88  -3.29
iter:   7 11:22:36  -117.994290c -5.18  -3.55
iter:   8 11:23:25  -117.993928c -5.63  -3.64
iter:   9 11:24:14  -117.994142c -5.70  -3.80
iter:  10 11:25:02  -117.993974c -5.97  -3.84
iter:  11 11:25:51  -117.993764c -6.14  -3.80
iter:  12 11:26:40  -117.993735c -6.33  -4.07c
iter:  13 11:27:26  -117.993719c -6.81  -4.23c
iter:  14 11:28:12  -117.993717c -6.57  -4.28c
iter:  15 11:29:01  -117.993650c -6.90  -4.34c
iter:  16 11:29:49  -117.993678c -7.28  -4.49c
iter:  17 11:30:36  -117.993619c -7.52c -4.40c

Converged after 17 iterations.

Dipole moment: (-1.852244, 2.321775, 0.070266) |e|*Ang

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

Kinetic:       -204.918630
Potential:      +31.181688
External:        +0.000000
XC:             +59.685894
Entropy (-ST):   -2.197038
Local:           -2.844052
--------------------------
Free energy:   -119.092138
Extrapolated:  -117.993619

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38014    1.46380
  0   304     -0.35689    1.36781
  0   305     -0.32200    1.20836
  0   306     -0.29632    1.08285

  1   303     -0.30096    1.10581
  1   304     -0.27811    0.99198
  1   305     -0.25859    0.89476
  1   306     -0.23414    0.77600


Fermi level: -0.27971

No gap

Forces in eV/Ang:
  0 Pd    0.00326   -0.00052   -0.00959
  1 Au   -0.00162   -0.00453    0.00161
  2 Pd   -0.01019   -0.00476   -0.00486
  3 Pd   -0.00245   -0.01153   -0.00028
  4 Pd    0.02991    0.00224   -0.00300
  5 Au   -0.00655    0.00511    0.01690
  6 Pd   -0.00331   -0.00852   -0.01929
  7 Pd   -0.00003   -0.00297   -0.03542
  8 Pd   -0.01267    0.00232    0.03815
  9 Pd    0.00267   -0.00487   -0.04128
 10 Pd    0.01295    0.00209   -0.01894
 11 Au    0.00098   -0.00451    0.01493
 12 Pd    0.00163   -0.00219    0.00512
 13 Au   -0.00893    0.02332   -0.01882
 14 Pd    0.02752    0.01187    0.00377
 15 Pd    0.00458   -0.01393   -0.00511
 16 Pd   -0.00690    0.01392    0.01465
 17 Pd    0.00292   -0.01465    0.01423
 18 Pd    0.01299    0.00837    0.01186
 19 Au    0.00216   -0.00904    0.02374
 20 Au    0.00175   -0.03484    0.03486
 21 Pd   -0.00173    0.00779   -0.01328
 22 Pd   -0.02307    0.00234    0.03766
 23 Au    0.02533   -0.01297   -0.00475
 24 Pd   -0.00385    0.00704    0.00765
 25 Pd   -0.01711   -0.00708   -0.00672
 26 Pd   -0.00746    0.00520   -0.02928
 27 Pd    0.00855   -0.00659    0.00267
 28 Au   -0.00230   -0.00376   -0.02405
 29 Pd    0.01545   -0.00164    0.03679
 30 Pd   -0.00209   -0.00647   -0.00450
 31 Pd   -0.00516   -0.00289   -0.03068
 32 Pd   -0.00153    0.00071    0.02421
 33 Pd   -0.00478    0.00442   -0.00457
 34 Pd    0.00298   -0.00808    0.00633
 35 Pd   -0.01804    0.02504    0.01304
 36 Pd   -0.00811   -0.00509    0.00560
 37 Pd    0.01392    0.01325   -0.00365
 38 Pd   -0.00361    0.01054   -0.03639
 39 Pd   -0.00943    0.00902    0.00955
 40 Au   -0.00645    0.01986    0.02464

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.422    17.421   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     80.073    80.073   1.3% ||
Hamiltonian:                                10.354     0.083   0.0% |
 Atomic:                                     1.938     1.078   0.0% |
  XC Correction:                             0.860     0.860   0.0% |
 Calculate atomic Hamiltonians:              5.338     5.338   0.1% |
 Communicate:                                0.048     0.048   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 2.895     2.895   0.0% |
LCAO initialization:                        58.612     0.375   0.0% |
 LCAO eigensolver:                           5.125     0.001   0.0% |
  Calculate projections:                     0.033     0.033   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.351     0.351   0.0% |
  Potential matrix:                          4.667     4.667   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              51.894    51.894   0.9% |
 Set positions (LCAO WFS):                   1.218     0.280   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.646     0.646   0.0% |
  ST tci:                                    0.228     0.228   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.510     0.510   0.0% |
Redistribute:                                0.039     0.039   0.0% |
SCF-cycle:                                5855.153   294.323   4.9% |-|
 Davidson:                                4848.121   908.062  15.0% |-----|
  Apply H:                                 476.982   465.932   7.7% |--|
   HMM T:                                   11.050    11.050   0.2% |
  Subspace diag:                           816.811     0.044   0.0% |
   calc_h_matrix:                          607.525   127.547   2.1% ||
    Apply H:                               479.978   468.340   7.7% |--|
     HMM T:                                 11.638    11.638   0.2% |
   diagonalize:                             14.939    14.939   0.2% |
   rotate_psi:                             194.303   194.303   3.2% ||
  calc. matrices:                         1740.233   781.158  12.9% |----|
   Apply H:                                959.075   936.500  15.5% |-----|
    HMM T:                                  22.575    22.575   0.4% |
  diagonalize:                             513.923   513.923   8.5% |--|
  rotate_psi:                              392.109   392.109   6.5% |--|
 Density:                                  447.302     0.008   0.0% |
  Atomic density matrices:                   2.083     2.083   0.0% |
  Mix:                                     166.799   166.799   2.8% ||
  Multipole moments:                         0.120     0.120   0.0% |
  Pseudo density:                          278.292   278.283   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              248.217     1.462   0.0% |
  Atomic:                                   48.306    28.889   0.5% |
   XC Correction:                           19.417    19.417   0.3% |
  Calculate atomic Hamiltonians:           131.246   131.246   2.2% ||
  Communicate:                               0.571     0.571   0.0% |
  Poisson:                                   1.025     1.025   0.0% |
  XC 3D grid:                               65.607    65.607   1.1% |
 Orthonormalize:                            17.190     0.003   0.0% |
  calc_s_matrix:                             2.661     2.661   0.0% |
  inverse-cholesky:                          0.352     0.352   0.0% |
  projections:                               9.585     9.585   0.2% |
  rotate_psi_s:                              4.589     4.589   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      27.910    27.910   0.5% |
-------------------------------------------------------------------
Total:                                              6050.074 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 11:30:51 2023
