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

User:   lacmarco@node501.cluster
Date:   Mon Mar 27 11:14:47 2023
Arch:   x86_64
Pid:    46341
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: -8282309.293808

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: 183.90 MiB
  Calculator: 511.83 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: 442.70 MiB
      Arrays psit_nG: 202.25 MiB
      Eigensolver: 226.63 MiB
      Projections: 2.12 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: 471
Number of bands in calculation: 377
Number of valence electrons: 621
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     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     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:31  -156.137078
iter:   2 11:18:31  -147.522990  -1.19  -1.19
iter:   3 11:19:29  -140.204481  -1.74  -1.25
iter:   4 11:20:29  -187.936730  -0.74  -1.29
iter:   5 11:21:29  -130.628533  -1.13  -1.22
iter:   6 11:22:28  -125.635316  -1.42  -1.61
iter:   7 11:23:28  -122.675356  -2.24  -1.77
iter:   8 11:24:28  -120.786158  -1.79  -1.86
iter:   9 11:25:29  -120.202737  -2.67  -1.96
iter:  10 11:26:30  -119.616300  -2.56  -2.02
iter:  11 11:27:31  -119.687257  -2.82  -2.11
iter:  12 11:28:32  -119.440479c -3.28  -2.14
iter:  13 11:29:32  -119.281182  -2.91  -2.18
iter:  14 11:30:31  -119.167186c -2.93  -2.33
iter:  15 11:31:30  -119.148255c -3.67  -2.60
iter:  16 11:32:29  -119.124234c -3.81  -2.67
iter:  17 11:33:29  -119.120510c -3.90  -2.83
iter:  18 11:34:28  -119.114974c -4.12  -3.02
iter:  19 11:35:28  -119.116268c -4.75  -3.19
iter:  20 11:36:29  -119.110432c -5.17  -3.20
iter:  21 11:37:30  -119.109404c -5.26  -3.43
iter:  22 11:38:30  -119.109223c -5.55  -3.60
iter:  23 11:39:29  -119.109048c -6.01  -3.64
iter:  24 11:40:29  -119.109504c -5.85  -3.70
iter:  25 11:41:28  -119.109571c -5.95  -3.81
iter:  26 11:42:28  -119.109298c -5.93  -3.73
iter:  27 11:43:29  -119.109116c -6.46  -3.84
iter:  28 11:44:29  -119.108921c -6.54  -4.22c
iter:  29 11:45:28  -119.108865c -6.77  -4.36c
iter:  30 11:46:28  -119.108921c -7.35  -4.49c
iter:  31 11:47:26  -119.108883c -7.27  -4.58c
iter:  32 11:48:27  -119.108897c -7.48c -4.58c

Converged after 32 iterations.

Dipole moment: (-3.827504, -0.039240, 0.267895) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -205.943216
Potential:      +23.877485
External:        +0.000000
XC:             +67.401461
Entropy (-ST):   -2.426149
Local:           -3.231552
--------------------------
Free energy:   -120.321971
Extrapolated:  -119.108897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.32025    1.41788
  0   309     -0.30683    1.36101
  0   310     -0.27885    1.23373
  0   311     -0.24012    1.04445

  1   308     -0.25349    1.11089
  1   309     -0.22988    0.99328
  1   310     -0.22371    0.96244
  1   311     -0.18018    0.75018


Fermi level: -0.23122

No gap

Forces in eV/Ang:
  0 Pd   -0.08163    0.08908    0.09153
  1 Au    0.13011   -0.12904   -0.31824
  2 Pd   -0.16279   -0.16309    0.22725
  3 Pd    0.00212   -0.00034    0.23968
  4 Pd    0.01354    0.00130    0.01221
  5 Pd   -0.00623    0.02512   -0.03370
  6 Pd   -0.17702   -0.16962   -0.24961
  7 Pd   -0.16573   -0.11897   -0.11266
  8 Pd   -0.08725   -0.12534   -0.21280
  9 Au    0.04578   -0.13502    0.60639
 10 Au   -0.12454   -0.11735   -0.37900
 11 Au    0.12971    0.12884   -0.33448
 12 Pd   -0.01750    0.15869    0.34825
 13 Pd    0.15081   -0.00611    0.30637
 14 Pd    0.03471    0.00090    0.04498
 15 Pd   -0.00217   -0.00338    0.01476
 16 Pd   -0.03401    0.17650   -0.11797
 17 Pd    0.15281    0.15058   -0.32198
 18 Au   -0.25913    0.16596    0.55636
 19 Pd    0.03939   -0.00308    0.11392
 20 Pd    0.05786    0.05509   -0.92711
 21 Pd    0.07384    0.08328    0.09859
 22 Pd   -0.08771   -0.08247    0.20132
 23 Pd    0.17024   -0.00570    0.10622
 24 Pd   -0.00132    0.15896    0.09321
 25 Pd   -0.01217   -0.00155    0.00433
 26 Pd    0.00091    0.00869   -0.02238
 27 Pd    0.17452    0.11806   -0.23804
 28 Pd    0.15628    0.00255   -0.11505
 29 Au    0.14225   -0.14720    0.29607
 30 Pd   -0.02322   -0.00281   -0.14440
 31 Pd    0.07944   -0.09301    0.09223
 32 Au   -0.12175    0.12277   -0.32382
 33 Pd    0.01513    0.01258    0.23860
 34 Pd   -0.15451   -0.15582    0.22982
 35 Pd   -0.00169    0.00196    0.00893
 36 Pd    0.00012   -0.01055    0.01777
 37 Pd    0.04078   -0.12858   -0.12584
 38 Pd   -0.13094   -0.00810    0.02004
 39 Pd    0.07944    0.13597    0.05261
 40 Pd   -0.02841    0.00968   -0.14658

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.980046    0.008908   10.009153    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.006668    1.992544    9.968176    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.971930    1.989139   12.028172    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993868   -0.000034   12.029416    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989563    0.000130   14.012115    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993033    2.007960   14.007525    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.970508    1.988485   15.991381    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977083   -0.011897   16.005076    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.979485   -0.012534   18.000510    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.998234    1.991945   18.082428    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.975755    3.999160    9.962100    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.006627    6.029226    9.966552    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.986459    6.032211   12.040273    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.008738    4.010283   12.036084    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991680    4.010985   14.015392    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993440    6.016004   14.012371    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984808    6.033992   16.004545    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.008938    4.025953   15.984145    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.962296    4.027491   18.077426    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.997596    6.016034   18.033181    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.999442    4.016404   19.934526    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.006488    0.008328   10.009859    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.973991    1.997200   10.020132    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.016128    2.004877   12.016069    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982630    0.015896   12.014768    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997887   -0.000155   14.011328    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982853    2.006317   14.008656    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.016556    2.017253   15.992538    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.998390    0.000255   16.004837    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.013329   -0.014720   18.051396    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.980440    2.005166   18.007349    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.007048    4.001594   10.009223    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.970587    6.028620    9.967618    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000617    6.017600   12.029308    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.967310    3.995313   12.028429    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998935    4.011091   14.011788    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982774    6.015288   14.012672    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003182    6.003484   16.003758    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969668    4.010085   16.018346    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.007048    4.024492   18.027051    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.979920    6.017310   18.007131    ( 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 11:50:01  -125.575794  -1.55
iter:   2 11:51:05  -142.022025  -1.46  -1.86
iter:   3 11:52:10  -120.040837  -1.96  -1.57
iter:   4 11:53:14  -119.538532  -2.77  -2.30
iter:   5 11:54:17  -119.591909  -3.25  -2.50
iter:   6 11:55:20  -119.371303c -3.52  -2.45
iter:   7 11:56:23  -119.351299c -4.18  -2.75
iter:   8 11:57:27  -119.342349c -3.85  -2.86
iter:   9 11:58:30  -119.337826c -4.19  -3.03
iter:  10 11:59:34  -119.336767c -4.86  -3.16
iter:  11 12:00:38  -119.334173c -5.11  -3.21
iter:  12 12:01:41  -119.339774c -4.87  -3.30
iter:  13 12:02:45  -119.333812c -5.14  -3.21
iter:  14 12:03:48  -119.332821c -5.54  -3.46
iter:  15 12:04:52  -119.332702c -5.63  -3.75
iter:  16 12:05:56  -119.333127c -5.77  -3.73
iter:  17 12:07:00  -119.332654c -6.13  -3.91
iter:  18 12:08:03  -119.332728c -6.32  -3.96
iter:  19 12:09:08  -119.332892c -6.45  -4.06c
iter:  20 12:10:11  -119.332732c -6.55  -3.98
iter:  21 12:11:15  -119.332676c -6.86  -4.28c
iter:  22 12:12:18  -119.332752c -6.91  -4.33c
iter:  23 12:13:22  -119.332638c -7.37  -4.39c
iter:  24 12:14:25  -119.332666c -7.54c -4.46c

Converged after 24 iterations.

Dipole moment: (-3.540385, 0.206494, 0.257764) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -212.818980
Potential:      +29.726161
External:        +0.000000
XC:             +68.215213
Entropy (-ST):   -2.417051
Local:           -3.246535
--------------------------
Free energy:   -120.541192
Extrapolated:  -119.332666

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.32886    1.41262
  0   309     -0.31268    1.34330
  0   310     -0.28972    1.23835
  0   311     -0.24719    1.03036

  1   308     -0.26044    1.09636
  1   309     -0.24318    1.01035
  1   310     -0.23118    0.95041
  1   311     -0.18917    0.74597


Fermi level: -0.24111

No gap

Forces in eV/Ang:
  0 Pd   -0.02513    0.02845    0.11936
  1 Au    0.02507   -0.02866   -0.04994
  2 Pd    0.04397    0.03798    0.01679
  3 Pd    0.02296    0.01659    0.04054
  4 Pd   -0.00413    0.00067    0.00203
  5 Pd    0.01458   -0.01729    0.02745
  6 Pd    0.06264    0.09265    0.04715
  7 Pd    0.07346    0.04334    0.08764
  8 Pd   -0.03674   -0.05501   -0.12824
  9 Au    0.00527   -0.20190    0.03343
 10 Au   -0.02226   -0.01528   -0.01539
 11 Au    0.01450    0.01707   -0.05701
 12 Pd   -0.03118   -0.04334   -0.03859
 13 Pd   -0.04589   -0.01424   -0.07327
 14 Pd   -0.02711    0.00578    0.05780
 15 Pd    0.01248    0.03521    0.02419
 16 Pd   -0.00909   -0.08174   -0.01459
 17 Pd   -0.07367   -0.05673    0.07796
 18 Au   -0.20124    0.03300    0.05776
 19 Pd    0.01714    0.08235   -0.07601
 20 Pd    0.11226    0.11458   -0.41622
 21 Pd    0.03492    0.03703    0.12201
 22 Pd   -0.03410   -0.02986    0.12087
 23 Pd   -0.03761   -0.02846    0.07049
 24 Pd   -0.02673   -0.05115    0.06490
 25 Pd    0.00541    0.00209    0.07512
 26 Pd   -0.01105    0.00322    0.03180
 27 Pd   -0.05634   -0.05653    0.03187
 28 Pd   -0.06936   -0.01831   -0.06677
 29 Au    0.05304   -0.05327    0.03604
 30 Pd   -0.02299   -0.01567   -0.11125
 31 Pd    0.02754   -0.03026    0.12121
 32 Au   -0.02285    0.02250   -0.05515
 33 Pd    0.03100    0.02765    0.03554
 34 Pd    0.04534    0.05820    0.02598
 35 Pd    0.04605    0.00174    0.00374
 36 Pd   -0.00898   -0.00641    0.01936
 37 Pd    0.02124    0.05576   -0.03698
 38 Pd    0.05126    0.01639    0.03622
 39 Pd    0.09022    0.04481   -0.07346
 40 Pd   -0.03105    0.02565   -0.10837

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.975641    0.013835   10.024828    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.011923    1.986885    9.956663    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974226    1.990724   12.034171    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996609    0.001914   12.038432    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989316    0.000231   14.012571    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994640    2.006368   14.010161    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974751    1.996393   15.992516    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982800   -0.008899   16.013402    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.973614   -0.021229   17.981642    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.999665    1.965781   18.097098    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.970930    3.995284    9.953580    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.010631    6.033516    9.953918    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.982477    6.029917   12.041893    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006003    4.008499   12.032880    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989102    4.011682   14.022995    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994871    6.020090   14.015481    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983136    6.027491   16.000739    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.002968    4.021938   15.987626    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.934013    4.034314   18.094075    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.000312    6.025677   18.026247    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.013685    4.030871   19.869105    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.011907    0.014163   10.025971    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.968423    1.992224   10.037928    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.014713    2.001425   12.026250    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.979459    0.012686   12.024060    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998308    0.000064   14.020250    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981568    2.006850   14.012004    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013011    2.012686   15.992077    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.992989   -0.001855   15.994938    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.022092   -0.023598   18.060881    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.977322    2.003271   17.991694    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.011696    3.996384   10.025128    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.965741    6.033442    9.955392    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.004535    6.021078   12.037716    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.969914    3.999409   12.035557    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.004328    4.011330   14.012386    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981719    6.014346   14.015266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.006406    6.007774   15.997176    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.973387    4.011872   16.022966    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.019078    4.032175   18.019331    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.975762    6.020502   17.991777    ( 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 12:15:59  -121.070660  -2.20
iter:   2 12:17:01  -133.854953  -1.81  -2.12
iter:   3 12:18:05  -119.770396  -2.35  -1.67
iter:   4 12:19:08  -119.559668  -2.90  -2.44
iter:   5 12:20:13  -119.425594  -3.85  -2.58
iter:   6 12:21:19  -119.398210c -4.17  -2.90
iter:   7 12:22:26  -119.397300c -4.70  -3.18
iter:   8 12:23:30  -119.392866c -4.48  -3.21
iter:   9 12:24:34  -119.394270c -5.14  -3.44
iter:  10 12:25:39  -119.392387c -5.27  -3.45
iter:  11 12:26:45  -119.391728c -5.46  -3.64
iter:  12 12:27:52  -119.391705c -5.54  -3.76
iter:  13 12:29:00  -119.391581c -5.98  -3.85
iter:  14 12:30:07  -119.391699c -6.07  -3.96
iter:  15 12:31:13  -119.391545c -6.41  -4.03c
iter:  16 12:32:17  -119.391703c -6.34  -4.04c
iter:  17 12:33:23  -119.391554c -6.80  -4.21c
iter:  18 12:34:29  -119.391579c -6.89  -4.30c
iter:  19 12:35:34  -119.391536c -6.96  -4.39c
iter:  20 12:36:40  -119.391522c -7.34  -4.48c
iter:  21 12:37:45  -119.391487c -7.56c -4.55c

Converged after 21 iterations.

Dipole moment: (-3.399010, 0.501373, 0.248465) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -210.990114
Potential:      +28.085926
External:        +0.000000
XC:             +67.954923
Entropy (-ST):   -2.411102
Local:           -3.236670
--------------------------
Free energy:   -120.597038
Extrapolated:  -119.391487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.33610    1.41010
  0   309     -0.32025    1.34209
  0   310     -0.29615    1.23170
  0   311     -0.25509    1.03065

  1   308     -0.26537    1.08189
  1   309     -0.25213    1.01586
  1   310     -0.23742    0.94237
  1   311     -0.19734    0.74750


Fermi level: -0.24896

No gap

Forces in eV/Ang:
  0 Pd    0.00290   -0.00094    0.08169
  1 Au   -0.00359   -0.00266    0.00243
  2 Pd    0.05429    0.05908   -0.00902
  3 Pd   -0.00234   -0.01624   -0.02506
  4 Pd    0.01252    0.00277    0.02851
  5 Pd    0.00038    0.01337    0.03472
  6 Pd    0.06400    0.04897    0.06977
  7 Pd    0.03404    0.02762    0.03031
  8 Pd   -0.04575   -0.02335   -0.06374
  9 Au   -0.02116   -0.11180   -0.05648
 10 Au   -0.00008    0.00446    0.02775
 11 Au    0.00035    0.00430    0.01958
 12 Pd    0.01364   -0.05305   -0.08158
 13 Pd   -0.05242    0.01680   -0.07402
 14 Pd    0.01051    0.00412   -0.00303
 15 Pd   -0.00395   -0.01277    0.01140
 16 Pd    0.03039   -0.05144   -0.01021
 17 Pd   -0.03660   -0.05492    0.13009
 18 Au   -0.08013   -0.01769   -0.01796
 19 Pd   -0.01538    0.08621   -0.13925
 20 Pd    0.09082    0.08881   -0.12740
 21 Pd    0.00020   -0.00093    0.06602
 22 Pd   -0.00259    0.00069    0.07014
 23 Pd   -0.05790    0.00789    0.05731
 24 Pd    0.00589   -0.05856    0.05485
 25 Pd   -0.01057    0.00527    0.02765
 26 Pd    0.01031    0.01091    0.03351
 27 Pd   -0.06445   -0.00918    0.06590
 28 Pd   -0.02267    0.01799   -0.03445
 29 Au    0.04551   -0.01829    0.02999
 30 Pd   -0.02021   -0.04316   -0.04865
 31 Pd    0.00370    0.00170    0.08234
 32 Au    0.00043   -0.00402   -0.00558
 33 Pd   -0.01698   -0.00306   -0.02568
 34 Pd    0.06107    0.05433   -0.02207
 35 Pd   -0.01853   -0.00245    0.02334
 36 Pd    0.01282   -0.00851    0.00536
 37 Pd   -0.03067    0.01134   -0.01942
 38 Pd    0.00837   -0.01363   -0.02953
 39 Pd    0.07029   -0.01149   -0.12878
 40 Pd   -0.02187    0.04259   -0.02862

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973442    0.016644   10.044963    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.015023    1.982627    9.948457    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.981546    1.998606   12.038090    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997145   -0.000164   12.040851    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991530    0.000747   14.017661    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995132    2.008462   14.016297    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984109    2.004553   16.000714    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.987815   -0.005129   16.019456    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.962737   -0.029872   17.961610    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.997301    1.936539   18.101714    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.967442    3.992973    9.949647    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.013975    6.037598    9.947960    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.983186    6.022741   12.034127    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.998668    4.010625   12.024162    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990543    4.012610   14.025656    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994647    6.019242   14.018621    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987141    6.019483   15.995995    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.997247    4.013766   16.005548    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.907470    4.036121   18.104998    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.999234    6.043154   18.002498    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.034362    4.051244   19.812372    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.014834    0.017181   10.043742    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.964837    1.989458   10.058504    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.007191    2.001528   12.040749    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.979387    0.004296   12.037661    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996498    0.000991   14.027838    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982882    2.008977   14.018344    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003768    2.011465   15.999287    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.989830    0.000496   15.984208    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.034712   -0.031790   18.073493    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.972580    1.995412   17.976269    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.015042    3.993549   10.045456    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.962375    6.036218    9.945534    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.003211    6.021895   12.039815    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.978593    4.007429   12.037706    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.002971    4.011030   14.016610    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983515    6.012458   14.017277    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002965    6.009104   15.989870    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.973999    4.010057   16.019854    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.035937    4.034839   17.996137    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.970324    6.028794   17.979758    ( 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 12:39:23  -120.966970  -2.13
iter:   2 12:40:27  -132.972162  -1.85  -2.14
iter:   3 12:41:31  -119.667740  -2.35  -1.68
iter:   4 12:42:37  -119.620924  -2.96  -2.52
iter:   5 12:43:42  -119.461952c -3.83  -2.55
iter:   6 12:44:47  -119.438772c -4.21  -2.91
iter:   7 12:45:52  -119.439310c -4.59  -3.15
iter:   8 12:46:56  -119.432409c -4.45  -3.16
iter:   9 12:48:00  -119.432798c -5.10  -3.47
iter:  10 12:49:05  -119.432045c -5.34  -3.53
iter:  11 12:50:10  -119.431803c -5.30  -3.62
iter:  12 12:51:15  -119.432252c -5.56  -3.82
iter:  13 12:52:20  -119.431828c -5.80  -3.81
iter:  14 12:53:25  -119.431517c -6.17  -3.80
iter:  15 12:54:31  -119.431369c -6.34  -4.08c
iter:  16 12:55:36  -119.431461c -6.52  -4.17c
iter:  17 12:56:42  -119.431384c -6.72  -4.23c
iter:  18 12:57:48  -119.431407c -7.01  -4.35c
iter:  19 12:58:55  -119.431423c -7.21  -4.42c
iter:  20 13:00:01  -119.431353c -7.03  -4.43c
iter:  21 13:01:06  -119.431377c -7.54c -4.42c

Converged after 21 iterations.

Dipole moment: (-3.343228, 1.118456, 0.238108) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -208.172705
Potential:      +25.645716
External:        +0.000000
XC:             +67.511476
Entropy (-ST):   -2.403569
Local:           -3.214079
--------------------------
Free energy:   -120.633161
Extrapolated:  -119.431377

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.34317    1.40684
  0   309     -0.32716    1.33791
  0   310     -0.30411    1.23218
  0   311     -0.26376    1.03473

  1   308     -0.27091    1.07040
  1   309     -0.26070    1.01944
  1   310     -0.24398    0.93596
  1   311     -0.20616    0.75201


Fermi level: -0.25681

No gap

Forces in eV/Ang:
  0 Pd   -0.00296   -0.00121    0.03208
  1 Au   -0.00918    0.01251    0.02939
  2 Pd    0.02554    0.01299    0.00993
  3 Pd   -0.01870   -0.00215    0.00325
  4 Pd    0.02494    0.00369   -0.00304
  5 Pd   -0.01459    0.01723    0.01104
  6 Pd    0.01493    0.01584    0.02684
  7 Pd    0.01943    0.00670   -0.03865
  8 Pd   -0.04788   -0.00758   -0.00213
  9 Au   -0.02009    0.00508   -0.01802
 10 Au    0.00976    0.00407    0.00740
 11 Au   -0.00600   -0.00654    0.02524
 12 Pd    0.01800   -0.00973   -0.02740
 13 Pd   -0.01407    0.00785   -0.02209
 14 Pd    0.02905   -0.00270   -0.00392
 15 Pd   -0.01116   -0.03028    0.00059
 16 Pd   -0.00282   -0.02989   -0.01460
 17 Pd   -0.02545   -0.02293    0.08277
 18 Au    0.02024   -0.02573   -0.03595
 19 Pd   -0.01991    0.04352   -0.09650
 20 Pd    0.05936    0.04044   -0.00688
 21 Pd    0.00305    0.00009    0.02631
 22 Pd    0.00442    0.00186    0.05054
 23 Pd   -0.02037    0.01985    0.03841
 24 Pd    0.01897   -0.01150    0.04250
 25 Pd   -0.01633    0.00278   -0.01135
 26 Pd    0.01408    0.01466    0.00005
 27 Pd   -0.02550   -0.02298    0.02658
 28 Pd   -0.01447    0.00620   -0.02586
 29 Au    0.01457    0.00755    0.01457
 30 Pd   -0.00904   -0.04562    0.00382
 31 Pd   -0.00226   -0.00024    0.03073
 32 Au    0.00745   -0.00438    0.02042
 33 Pd   -0.01063   -0.02038    0.00187
 34 Pd    0.00912    0.01311    0.00491
 35 Pd   -0.03696    0.00024   -0.00387
 36 Pd    0.01038   -0.00908   -0.00262
 37 Pd   -0.01030    0.01944   -0.01842
 38 Pd    0.01621   -0.00207   -0.06085
 39 Pd    0.02594   -0.02560   -0.08632
 40 Pd    0.00018    0.01795   -0.01145

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.971438    0.018290   10.057609    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.015766    1.982031    9.947725    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.986908    2.002125   12.042389    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994927   -0.000703   12.044296    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995821    0.001447   14.018604    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993307    2.011407   14.019762    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988646    2.009527   16.005965    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992208   -0.003187   16.016065    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.951604   -0.035024   17.952478    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.994116    1.925339   18.104872    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.966778    3.991931    9.946935    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.015056    6.038825    9.946936    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.985358    6.019758   12.029720    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994898    4.012027   12.019390    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.994973    4.012552   14.027103    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993141    6.015137   14.020042    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987329    6.012698   15.991566    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991688    4.008264   16.021661    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.898388    4.034459   18.107177    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996574    6.055523   17.981513    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.050857    4.064865   19.783231    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.017161    0.019192   10.055030    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.963381    1.987938   10.074780    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.002718    2.003953   12.052125    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981697    0.000603   12.049232    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.993625    0.001665   14.029460    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.985115    2.011815   14.020376    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997782    2.007485   16.004047    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.986654    0.001691   15.975658    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.041983   -0.034687   18.081483    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.969464    1.986329   17.969953    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.016584    3.991621   10.057988    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.961404    6.037499    9.942917    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.001965    6.019653   12.042877    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981928    4.011420   12.040999    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997952    4.011035   14.017222    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985349    6.010442   14.017866    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001229    6.012499   15.983764    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.976633    4.009540   16.010796    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.046230    4.033426   17.976445    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.968225    6.034090   17.972058    ( 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 13:02:44  -120.189419  -2.44
iter:   2 13:03:49  -125.044684  -2.24  -2.29
iter:   3 13:04:56  -119.625034  -2.62  -1.86
iter:   4 13:06:01  -119.515809  -3.66  -2.60
iter:   5 13:07:06  -119.459511c -4.22  -2.75
iter:   6 13:08:12  -119.448893c -4.43  -3.08
iter:   7 13:09:18  -119.448926c -4.97  -3.34
iter:   8 13:10:24  -119.447024c -4.89  -3.38
iter:   9 13:11:31  -119.446622c -5.26  -3.65
iter:  10 13:12:38  -119.446520c -5.88  -3.71
iter:  11 13:13:43  -119.446131c -5.58  -3.78
iter:  12 13:14:48  -119.447011c -5.68  -3.89
iter:  13 13:15:53  -119.446084c -6.32  -3.84
iter:  14 13:16:59  -119.446066c -6.66  -4.17c
iter:  15 13:18:07  -119.446086c -6.67  -4.31c
iter:  16 13:19:15  -119.446087c -6.73  -4.43c
iter:  17 13:20:22  -119.446101c -7.27  -4.64c
iter:  18 13:21:20  -119.446069c -7.48c -4.78c

Converged after 18 iterations.

Dipole moment: (-3.295720, 1.297515, 0.233073) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -206.001884
Potential:      +23.817732
External:        +0.000000
XC:             +67.144064
Entropy (-ST):   -2.396944
Local:           -3.207509
--------------------------
Free energy:   -120.644541
Extrapolated:  -119.446069

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.34611    1.40738
  0   309     -0.32983    1.33732
  0   310     -0.30723    1.23364
  0   311     -0.26617    1.03272

  1   308     -0.27252    1.06443
  1   309     -0.26285    1.01618
  1   310     -0.24605    0.93228
  1   311     -0.20989    0.75637


Fermi level: -0.25962

No gap

Forces in eV/Ang:
  0 Pd    0.00017   -0.00118    0.00507
  1 Au   -0.00572    0.00776    0.03954
  2 Pd    0.00547    0.01139    0.00574
  3 Pd    0.00115   -0.00322   -0.00100
  4 Pd    0.01183   -0.00199    0.01170
  5 Pd   -0.00878    0.01916    0.01270
  6 Pd   -0.01446   -0.02445    0.00552
  7 Pd   -0.01819    0.00945   -0.03111
  8 Pd   -0.01416    0.00501   -0.00564
  9 Au   -0.01603    0.01452   -0.01165
 10 Au    0.00265    0.00234    0.00854
 11 Au   -0.00087   -0.00052    0.02518
 12 Pd    0.00855   -0.00600   -0.00080
 13 Pd   -0.00690    0.00397   -0.00162
 14 Pd    0.02577   -0.00452   -0.01308
 15 Pd   -0.00983   -0.02829    0.00307
 16 Pd   -0.01444    0.00924   -0.01075
 17 Pd    0.00388   -0.00485    0.02369
 18 Au    0.03024   -0.01584   -0.03449
 19 Pd   -0.01478    0.01579   -0.04888
 20 Pd    0.03818    0.03355    0.02233
 21 Pd   -0.00433   -0.00282    0.02748
 22 Pd    0.00964    0.00661    0.04011
 23 Pd   -0.00684    0.00348    0.01591
 24 Pd    0.00433    0.00035    0.02538
 25 Pd   -0.01031    0.00287   -0.03144
 26 Pd    0.00708    0.00848    0.00100
 27 Pd    0.00089   -0.00866   -0.01018
 28 Pd    0.00541    0.00361   -0.02641
 29 Au   -0.02668    0.01309   -0.00708
 30 Pd    0.00983   -0.00803    0.00379
 31 Pd   -0.00233    0.00233    0.00231
 32 Au    0.00702   -0.00529    0.04001
 33 Pd   -0.00645   -0.00218    0.00305
 34 Pd    0.00864    0.00015    0.00941
 35 Pd   -0.03489   -0.00474    0.02231
 36 Pd    0.00855   -0.00332   -0.01245
 37 Pd    0.00219    0.00148   -0.01359
 38 Pd    0.00171   -0.01058   -0.03014
 39 Pd    0.01907   -0.01379   -0.06047
 40 Pd    0.01180   -0.02697   -0.01762

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.970229    0.019286   10.065500    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.015776    1.982293    9.952108    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990315    2.005730   12.045617    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994519   -0.001364   12.046323    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.999355    0.001439   14.021083    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.991425    2.015456   14.023557    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988943    2.008670   16.009279    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991749   -0.000583   16.010978    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.944170   -0.037373   17.945545    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.990446    1.919660   18.105791    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.966337    3.991444    9.946269    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.015855    6.039796    9.949035    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987211    6.017167   12.027708    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991829    4.013141   12.016675    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.000482    4.011943   14.026385    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991164    6.009520   14.021469    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985265    6.010658   15.987665    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989447    4.004714   16.032553    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.895882    4.032068   18.104716    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993463    6.064320   17.964282    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.065195    4.077414   19.767260    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.017969    0.020154   10.065764    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.963663    1.987824   10.089634    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999492    2.005130   12.060465    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982976   -0.001417   12.058980    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.990893    0.002428   14.026355    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.987014    2.014344   14.021905    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.994916    2.004261   16.004584    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.985729    0.002661   15.966993    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.042023   -0.034943   18.084895    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.969294    1.981103   17.966050    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.017371    3.990672   10.065441    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.961527    6.037723    9.946516    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000742    6.018799   12.045316    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985167    4.013678   12.044405    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.991051    4.010309   14.021171    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.987368    6.008995   14.016491    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000983    6.014382   15.978436    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.978182    4.007753   16.002959    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.054923    4.031555   17.957871    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.968617    6.032640   17.964557    ( 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 13:22:55  -119.928708  -2.62
iter:   2 13:24:05  -120.710603  -2.61  -2.37
iter:   3 13:25:15  -120.482990  -2.83  -2.15
iter:   4 13:26:15  -119.474468  -3.45  -2.20
iter:   5 13:27:23  -119.459818  -4.45  -2.97
iter:   6 13:28:28  -119.454297c -4.69  -3.20
iter:   7 13:29:36  -119.454026c -5.17  -3.44
iter:   8 13:30:45  -119.453243c -5.20  -3.53
iter:   9 13:31:49  -119.453269c -5.66  -3.72
iter:  10 13:32:51  -119.453087c -6.09  -3.82
iter:  11 13:33:53  -119.452845c -5.75  -3.82
iter:  12 13:34:56  -119.452730c -6.05  -4.06c
iter:  13 13:36:00  -119.452532c -6.67  -4.21c
iter:  14 13:37:04  -119.452617c -6.64  -4.30c
iter:  15 13:38:06  -119.452651c -6.85  -4.47c
iter:  16 13:39:09  -119.452729c -7.15  -4.62c
iter:  17 13:40:12  -119.452670c -7.57c -4.64c

Converged after 17 iterations.

Dipole moment: (-3.247880, 1.248580, 0.230393) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -203.566535
Potential:      +21.775555
External:        +0.000000
XC:             +66.739172
Entropy (-ST):   -2.391862
Local:           -3.204932
--------------------------
Free energy:   -120.648601
Extrapolated:  -119.452670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.34727    1.41055
  0   309     -0.33036    1.33790
  0   310     -0.30839    1.23729
  0   311     -0.26526    1.02623

  1   308     -0.27176    1.05869
  1   309     -0.26179    1.00891
  1   310     -0.24572    0.92864
  1   311     -0.21087    0.75912


Fermi level: -0.26001

No gap

Forces in eV/Ang:
  0 Pd    0.00003   -0.00082   -0.00604
  1 Au   -0.00237    0.00392    0.03037
  2 Pd   -0.00527   -0.01087    0.00715
  3 Pd   -0.00887   -0.00182    0.00931
  4 Pd    0.00492   -0.00154   -0.01477
  5 Pd   -0.00743    0.00229   -0.00129
  6 Pd   -0.02036   -0.01843   -0.01835
  7 Pd   -0.01305    0.00555   -0.02361
  8 Pd    0.00469    0.00909    0.00898
  9 Au   -0.00623    0.03466    0.00836
 10 Au    0.00041    0.00329    0.00049
 11 Au   -0.00058   -0.00005    0.01509
 12 Pd    0.00469    0.01028    0.01563
 13 Pd    0.01307    0.00175    0.00852
 14 Pd    0.00440   -0.00549    0.00353
 15 Pd   -0.00236   -0.00295    0.00136
 16 Pd   -0.01354    0.01176   -0.01090
 17 Pd    0.00267    0.00371   -0.01412
 18 Au    0.04873   -0.01013   -0.01615
 19 Pd   -0.00478   -0.01307    0.00233
 20 Pd    0.02019    0.01571    0.00581
 21 Pd   -0.00074   -0.00133    0.01366
 22 Pd    0.00681    0.00502    0.01895
 23 Pd    0.00582    0.01239   -0.00237
 24 Pd    0.01026    0.01175    0.00150
 25 Pd   -0.00962   -0.00412   -0.01386
 26 Pd    0.00038    0.00532   -0.01168
 27 Pd    0.01477   -0.01707   -0.02094
 28 Pd   -0.01393   -0.00616    0.00070
 29 Au   -0.01894    0.00444   -0.02878
 30 Pd    0.00602    0.00244    0.00654
 31 Pd   -0.00004    0.00251   -0.00939
 32 Au    0.00401   -0.00209    0.04031
 33 Pd   -0.00236   -0.01182    0.01058
 34 Pd   -0.01403   -0.00870    0.01727
 35 Pd   -0.00440   -0.00060    0.00340
 36 Pd   -0.00314   -0.00914   -0.01252
 37 Pd    0.00942    0.01540   -0.00901
 38 Pd    0.01107   -0.01133   -0.02221
 39 Pd   -0.01405   -0.01146   -0.00399
 40 Pd   -0.00098   -0.01695   -0.01567

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.970169    0.019176   10.065918    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.015203    1.983129    9.957226    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990563    2.005368   12.046697    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993345   -0.001713   12.047337    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000671    0.001261   14.019847    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.990132    2.016579   14.024158    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986760    2.006412   16.008152    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.990267    0.000661   16.007076    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.943371   -0.036448   17.945922    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.988874    1.923363   18.105837    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.966592    3.991959    9.946863    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.015674    6.039696    9.951938    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988244    6.017692   12.028636    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992575    4.013595   12.016803    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002193    4.011163   14.026408    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.990436    6.007876   14.021816    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983299    6.011482   15.985850    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989201    4.004319   16.033547    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.902027    4.030023   18.101178    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992143    6.064415   17.960975    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.070060    4.081359   19.767497    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.017846    0.019972   10.069019    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.964749    1.988591   10.094219    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999335    2.006874   12.061557    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.984493   -0.000575   12.060861    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.989228    0.002118   14.023849    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.987491    2.015464   14.020801    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.995886    2.001541   16.002592    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983868    0.002181   15.965617    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.039424   -0.034038   18.081710    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.970067    1.980317   17.966610    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.017309    3.990989   10.065379    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.962298    6.037257    9.952609    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000135    6.017165   12.046574    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984325    4.013222   12.046659    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.988941    4.010084   14.022310    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.987458    6.007695   14.014689    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001922    6.016634   15.976611    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.979892    4.006102   15.998609    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.054721    4.029484   17.953665    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.968775    6.030269   17.961761    ( 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 13:41:46  -119.513734  -3.54
iter:   2 13:42:50  -119.606028  -3.47  -2.79
iter:   3 13:43:51  -119.588088c -3.74  -2.66
iter:   4 13:44:53  -119.456054c -4.34  -2.63
iter:   5 13:45:57  -119.454944c -5.43  -3.52
iter:   6 13:46:59  -119.454781c -5.62  -3.67
iter:   7 13:48:01  -119.454865c -6.03  -3.88
iter:   8 13:49:07  -119.454900c -6.24  -3.99
iter:   9 13:50:10  -119.454795c -6.64  -4.11c
iter:  10 13:51:12  -119.454992c -6.67  -4.11c
iter:  11 13:52:16  -119.454675c -6.87  -4.17c
iter:  12 13:53:19  -119.454683c -7.16  -4.41c
iter:  13 13:54:22  -119.454665c -7.33  -4.51c
iter:  14 13:55:26  -119.454719c -7.30  -4.66c
iter:  15 13:56:31  -119.454760c -7.63c -4.82c

Converged after 15 iterations.

Dipole moment: (-3.263986, 1.146239, 0.230449) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -202.725123
Potential:      +21.096736
External:        +0.000000
XC:             +66.574371
Entropy (-ST):   -2.391302
Local:           -3.205093
--------------------------
Free energy:   -120.650411
Extrapolated:  -119.454760

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.34619    1.41317
  0   309     -0.32890    1.33904
  0   310     -0.30717    1.23960
  0   311     -0.26260    1.02151

  1   308     -0.26949    1.05588
  1   309     -0.25918    1.00440
  1   310     -0.24357    0.92647
  1   311     -0.20937    0.76012


Fermi level: -0.25830

No gap

Forces in eV/Ang:
  0 Pd    0.00263   -0.00051   -0.00610
  1 Au   -0.00073    0.00000    0.01586
  2 Pd   -0.00334   -0.00107    0.00481
  3 Pd    0.00104   -0.00010    0.00673
  4 Pd   -0.01098   -0.00280   -0.00395
  5 Pd    0.00103   -0.00235   -0.00264
  6 Pd   -0.01061   -0.01389   -0.01524
  7 Pd   -0.01290    0.00043    0.00467
  8 Pd    0.00833    0.00420    0.00336
  9 Au    0.00163    0.00868    0.00048
 10 Au   -0.00050    0.00282    0.00172
 11 Au    0.00008    0.00137    0.00445
 12 Pd    0.00146   -0.00083    0.01715
 13 Pd    0.00411    0.00008    0.01230
 14 Pd   -0.00187   -0.00051    0.00299
 15 Pd    0.00082    0.00464    0.00624
 16 Pd   -0.00440    0.01326   -0.00148
 17 Pd    0.00884    0.00511   -0.02753
 18 Au    0.01431    0.00005   -0.01323
 19 Pd    0.00022   -0.00557    0.00505
 20 Pd    0.01804    0.01520    0.00382
 21 Pd   -0.00075   -0.00013    0.01357
 22 Pd    0.00308    0.00407    0.00832
 23 Pd    0.00267    0.00145   -0.00106
 24 Pd   -0.00217    0.00675    0.00108
 25 Pd    0.00015   -0.00155   -0.00707
 26 Pd   -0.00464   -0.00939   -0.00642
 27 Pd    0.00829    0.00022   -0.01526
 28 Pd    0.00207   -0.00454    0.00129
 29 Au   -0.01111    0.00130   -0.02347
 30 Pd    0.00408    0.01007    0.00294
 31 Pd    0.00105    0.00207   -0.00897
 32 Au    0.00154   -0.00099    0.02841
 33 Pd   -0.00220   -0.00158    0.01029
 34 Pd   -0.00344   -0.00633    0.01062
 35 Pd    0.00411   -0.00076    0.00848
 36 Pd   -0.00353    0.00095   -0.00254
 37 Pd    0.00106   -0.00464   -0.00362
 38 Pd   -0.00093   -0.00505    0.01067
 39 Pd   -0.00506   -0.00425   -0.00217
 40 Pd    0.00040   -0.01262   -0.01070

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    25.162    25.162   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    130.292   130.292   1.3% ||
Hamiltonian:                                17.238     0.094   0.0% |
 Atomic:                                     3.047     1.530   0.0% |
  XC Correction:                             1.517     1.517   0.0% |
 Calculate atomic Hamiltonians:              9.448     9.448   0.1% |
 Communicate:                                0.015     0.015   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 4.573     4.573   0.0% |
LCAO initialization:                        93.101     0.422   0.0% |
 LCAO eigensolver:                           7.756     0.002   0.0% |
  Calculate projections:                     0.067     0.067   0.0% |
  DenseAtomicCorrection:                     0.063     0.063   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.488     0.488   0.0% |
  Potential matrix:                          7.086     7.086   0.1% |
  Sum over cells:                            0.042     0.042   0.0% |
 LCAO to grid:                              83.049    83.049   0.9% |
 Set positions (LCAO WFS):                   1.875     0.449   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.967     0.967   0.0% |
  ST tci:                                    0.353     0.353   0.0% |
  mktci:                                     0.103     0.103   0.0% |
PWDescriptor:                                0.574     0.574   0.0% |
Redistribute:                                0.060     0.060   0.0% |
SCF-cycle:                                9405.438   257.566   2.6% ||
 Davidson:                                8149.455  1625.769  16.7% |------|
  Apply H:                                 687.599   670.408   6.9% |--|
   HMM T:                                   17.190    17.190   0.2% |
  Subspace diag:                          1340.531     0.046   0.0% |
   calc_h_matrix:                          938.507   253.330   2.6% ||
    Apply H:                               685.178   667.010   6.9% |--|
     HMM T:                                 18.168    18.168   0.2% |
   diagonalize:                             21.752    21.752   0.2% |
   rotate_psi:                             380.225   380.225   3.9% |-|
  calc. matrices:                         2930.610  1563.508  16.1% |-----|
   Apply H:                               1367.102  1333.495  13.7% |----|
    HMM T:                                  33.607    33.607   0.3% |
  diagonalize:                             783.572   783.572   8.1% |--|
  rotate_psi:                              781.375   781.375   8.0% |--|
 Density:                                  611.416     0.010   0.0% |
  Atomic density matrices:                   1.896     1.896   0.0% |
  Mix:                                     228.098   228.098   2.3% ||
  Multipole moments:                         0.152     0.152   0.0% |
  Pseudo density:                          381.261   381.252   3.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              353.372     2.110   0.0% |
  Atomic:                                   62.569    30.477   0.3% |
   XC Correction:                           32.092    32.092   0.3% |
  Calculate atomic Hamiltonians:           195.553   195.553   2.0% ||
  Communicate:                               0.228     0.228   0.0% |
  Poisson:                                   1.460     1.460   0.0% |
  XC 3D grid:                               91.451    91.451   0.9% |
 Orthonormalize:                            33.629     0.004   0.0% |
  calc_s_matrix:                             6.091     6.091   0.1% |
  inverse-cholesky:                          0.581     0.581   0.0% |
  projections:                              17.593    17.593   0.2% |
  rotate_psi_s:                              9.360     9.360   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      49.356    49.356   0.5% |
-------------------------------------------------------------------
Total:                                              9721.223 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:56:48 2023
