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

User:   lacmarco@node496.cluster
Date:   Mon Mar 27 11:15:21 2023
Arch:   x86_64
Pid:    33984
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 181.89 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        |  
 |    |Au        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdAu      |  
 |    |Au Pd     Au Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   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 Pd     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 Pd     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 Pd     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 Au     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 Pd     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     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 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Au     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 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Au     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 Au     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 11:18:09  -153.278689
iter:   2 11:19:09  -143.608887  -1.29  -1.20
iter:   3 11:20:06  -139.482078  -1.59  -1.26
iter:   4 11:21:06  -207.636054  -0.66  -1.30
iter:   5 11:22:05  -139.506962  -0.87  -1.19
iter:   6 11:23:07  -123.968168  -1.59  -1.65
iter:   7 11:24:08  -120.768556  -1.94  -1.81
iter:   8 11:25:08  -121.605117  -2.41  -1.83
iter:   9 11:26:07  -119.616375  -2.06  -1.86
iter:  10 11:27:07  -118.649964  -2.53  -1.97
iter:  11 11:28:06  -118.330282  -3.14  -2.08
iter:  12 11:29:06  -118.183004  -2.89  -2.13
iter:  13 11:30:06  -118.164762c -3.08  -2.23
iter:  14 11:31:06  -118.085262c -3.25  -2.25
iter:  15 11:32:06  -118.827531  -2.80  -2.34
iter:  16 11:33:05  -117.983167  -3.30  -2.18
iter:  17 11:34:04  -117.938464  -3.88  -2.55
iter:  18 11:35:03  -117.919896c -3.84  -2.72
iter:  19 11:36:04  -117.924676c -4.18  -2.92
iter:  20 11:37:06  -117.915473c -4.21  -2.96
iter:  21 11:38:07  -117.913948c -4.94  -3.21
iter:  22 11:39:06  -117.912136c -5.05  -3.33
iter:  23 11:40:05  -117.912470c -5.49  -3.55
iter:  24 11:41:05  -117.911495c -5.43  -3.51
iter:  25 11:42:05  -117.911420c -6.15  -3.78
iter:  26 11:43:04  -117.911508c -6.64  -3.83
iter:  27 11:44:06  -117.911537c -6.25  -3.85
iter:  28 11:45:06  -117.911618c -6.55  -3.91
iter:  29 11:46:08  -117.911631c -7.11  -3.96
iter:  30 11:47:10  -117.911685c -6.51  -3.98
iter:  31 11:48:12  -117.911724c -6.63  -4.08c
iter:  32 11:49:13  -117.911719c -7.21  -4.25c
iter:  33 11:50:13  -117.911721c -7.24  -4.36c
iter:  34 11:51:15  -117.911700c -7.34  -4.49c
iter:  35 11:52:18  -117.911702c -7.80c -4.61c

Converged after 35 iterations.

Dipole moment: (-4.622973, 0.144514, 0.186400) |e|*Ang

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

Kinetic:       -192.803567
Potential:      +14.745212
External:        +0.000000
XC:             +64.603493
Entropy (-ST):   -2.364717
Local:           -3.274482
--------------------------
Free energy:   -119.094061
Extrapolated:  -117.911702

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.33643    1.50950
  0   309     -0.29626    1.34628
  0   310     -0.27314    1.24076
  0   311     -0.23673    1.06346

  1   308     -0.27555    1.25210
  1   309     -0.24013    1.08037
  1   310     -0.21912    0.97550
  1   311     -0.21376    0.94873


Fermi level: -0.22402

No gap

Forces in eV/Ang:
  0 Au    0.17932   -0.00910   -0.47332
  1 Pd    0.08824    0.08413    0.19008
  2 Pd    0.11842    0.29008    0.06657
  3 Pd    0.03756    0.11435   -0.20881
  4 Pd    0.13626    0.27119    0.13793
  5 Pd   -0.13267    0.16383    0.00958
  6 Pd   -0.03309   -0.02867    0.01847
  7 Pd   -0.28769    0.12700    0.30345
  8 Pd    0.12116    0.09272   -0.18843
  9 Pd   -0.08110    0.09275    0.09008
 10 Pd   -0.00408    0.00610    0.26913
 11 Pd    0.09123   -0.08430    0.13950
 12 Pd    0.12109   -0.29820   -0.20937
 13 Pd    0.00855   -0.11484   -0.22782
 14 Pd    0.03199   -0.26683    0.00945
 15 Au   -0.18264   -0.18984   -0.01208
 16 Pd    0.12021    0.03001    0.16967
 17 Pd    0.00953   -0.12585    0.10259
 18 Pd    0.10826   -0.08631    0.09598
 19 Pd   -0.09155   -0.12426    0.14777
 20 Pd    0.00568    0.00583   -1.13023
 21 Pd   -0.13431   -0.00246    0.08779
 22 Pd   -0.08072    0.20667    0.06471
 23 Pd   -0.12161    0.25972   -0.19048
 24 Au   -0.04828    0.16525   -0.30895
 25 Au   -0.17731    0.35547    0.14930
 26 Pd    0.12308    0.26043    0.11693
 27 Pd    0.03280    0.25314    0.03563
 28 Pd    0.26565    0.26835    0.08578
 29 Au   -0.12608    0.11481    0.35839
 30 Pd    0.09605    0.11768   -0.20598
 31 Pd   -0.00053    0.00145    0.23536
 32 Pd   -0.08127   -0.21079    0.01339
 33 Pd   -0.12907   -0.25044   -0.47148
 34 Pd   -0.00356   -0.11591   -0.18696
 35 Pd   -0.02733   -0.29316   -0.07739
 36 Au    0.18000   -0.35045    0.15650
 37 Pd   -0.11057   -0.23607    0.18711
 38 Pd    0.00005   -0.28475    0.16520
 39 Pd   -0.12945   -0.08996    0.12234
 40 Au    0.11902   -0.11908    0.34601

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.006141   -0.000910    9.952668    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002481    2.013860   10.019008    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000051    2.034456   12.012105    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997413    0.011435   11.984566    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001835    0.027119   14.024688    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980390    2.021830   14.011853    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984901    2.002580   16.018190    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.964888    0.012700   16.046688    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.000326    0.009272   18.002947    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985547    2.014723   18.030799    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987801    4.011506   10.026913    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002780    6.007913   10.013950    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000318    5.986523   11.984511    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994512    3.999412   11.982665    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991408    3.984212   14.011840    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.975393    5.997359   14.009687    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000231    6.019344   16.033309    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994610    3.998310   16.026602    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.999035    4.002265   18.031389    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984502    6.003917   18.036568    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994225    4.011479   19.914215    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.985674   -0.000246   10.008779    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974690    2.026115   10.006471    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.986944    2.031420   11.986400    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.977934    0.016525   11.974553    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981374    0.035547   14.025825    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.995070    2.031491   14.022588    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002385    2.030761   16.019906    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.009327    0.026835   16.024921    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.986497    0.011481   18.057629    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.992366    2.017215   18.001193    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999051    4.011040   10.023536    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974635    5.995264   10.001339    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.986197    5.991299   11.958300    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982406    3.999304   11.986752    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996372    3.981579   14.003156    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.000762    5.981298   14.026546    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988048    5.992736   16.035054    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982767    3.982420   16.032863    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.986160    4.001900   18.034025    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.994664    6.004435   18.056392    ( 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 11:53:49  -126.581227  -1.32
iter:   2 11:54:52  -160.853266  -1.13  -1.78
iter:   3 11:55:55  -124.040235  -1.57  -1.42
iter:   4 11:56:59  -119.950374  -2.14  -1.88
iter:   5 11:58:02  -119.323579  -2.54  -2.12
iter:   6 11:59:05  -118.500262  -3.46  -2.15
iter:   7 12:00:07  -118.290526  -2.84  -2.46
iter:   8 12:01:11  -118.228572c -3.89  -2.59
iter:   9 12:02:14  -118.205160c -3.47  -2.74
iter:  10 12:03:17  -118.201932c -4.26  -2.91
iter:  11 12:04:20  -118.194012c -4.47  -2.92
iter:  12 12:05:30  -118.194342c -4.70  -3.05
iter:  13 12:06:32  -118.193559c -4.76  -3.09
iter:  14 12:07:34  -118.191175c -4.89  -3.20
iter:  15 12:08:37  -118.190479c -4.92  -3.29
iter:  16 12:09:40  -118.190390c -5.13  -3.49
iter:  17 12:10:44  -118.190179c -5.23  -3.68
iter:  18 12:11:48  -118.190190c -5.58  -3.76
iter:  19 12:12:51  -118.189550c -6.01  -3.69
iter:  20 12:13:54  -118.189537c -6.54  -3.90
iter:  21 12:14:57  -118.189330c -6.02  -3.93
iter:  22 12:16:00  -118.189349c -6.37  -4.07c
iter:  23 12:17:03  -118.189424c -6.51  -4.14c
iter:  24 12:18:07  -118.189516c -6.80  -4.26c
iter:  25 12:19:11  -118.189588c -6.73  -4.24c
iter:  26 12:20:14  -118.189494c -7.31  -4.22c
iter:  27 12:21:18  -118.189493c -7.01  -4.54c
iter:  28 12:22:21  -118.189462c -7.36  -4.68c
iter:  29 12:23:24  -118.189438c -7.62c -4.68c

Converged after 29 iterations.

Dipole moment: (-4.872956, -6.692048, 0.182347) |e|*Ang

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

Kinetic:       -194.647366
Potential:      +16.120749
External:        +0.000000
XC:             +64.818382
Entropy (-ST):   -2.384441
Local:           -3.288982
--------------------------
Free energy:   -119.381658
Extrapolated:  -118.189438

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.33126    1.48068
  0   309     -0.29279    1.31992
  0   310     -0.26814    1.20535
  0   311     -0.23968    1.06588

  1   308     -0.27860    1.25484
  1   309     -0.24273    1.08107
  1   310     -0.23052    1.02016
  1   311     -0.22207    0.97797


Fermi level: -0.22648

No gap

Forces in eV/Ang:
  0 Au    0.05262    0.01599   -0.23093
  1 Pd    0.01045    0.04603   -0.00193
  2 Pd   -0.00037   -0.04811   -0.05674
  3 Pd   -0.03896   -0.00189    0.00222
  4 Pd   -0.01035    0.01832   -0.11327
  5 Pd   -0.02800    0.05570    0.02517
  6 Pd    0.05629    0.08395    0.04941
  7 Pd    0.03800    0.02868    0.14453
  8 Pd    0.03503    0.05870    0.01234
  9 Pd   -0.04054   -0.09152    0.00091
 10 Pd    0.00152   -0.02768    0.03656
 11 Pd    0.01058   -0.04867   -0.02557
 12 Pd   -0.03632    0.04820   -0.04793
 13 Pd    0.01150   -0.00712   -0.01573
 14 Pd    0.03555   -0.05161    0.06802
 15 Au    0.05074    0.00418   -0.03749
 16 Pd   -0.00721   -0.06332    0.09277
 17 Pd   -0.03295   -0.04726    0.05028
 18 Pd   -0.09304   -0.05674   -0.02270
 19 Pd   -0.03338    0.08187    0.01716
 20 Pd    0.00119   -0.00450   -0.54063
 21 Pd   -0.07907    0.02674   -0.00773
 22 Pd    0.00754    0.09707   -0.03584
 23 Pd   -0.00552    0.01863    0.00525
 24 Au    0.05747   -0.04259    0.05270
 25 Au    0.02348   -0.06977    0.03896
 26 Pd    0.00647    0.00855   -0.06773
 27 Pd   -0.04513    0.00906    0.10197
 28 Pd   -0.05913   -0.04539    0.04318
 29 Au   -0.01386    0.03344    0.11845
 30 Pd    0.04467    0.04780   -0.01983
 31 Pd   -0.00314   -0.03230   -0.04327
 32 Pd    0.00780   -0.08041   -0.02483
 33 Pd    0.02157    0.02092    0.09849
 34 Pd   -0.00967   -0.00934    0.01606
 35 Pd   -0.03509   -0.01539   -0.07181
 36 Au   -0.05537    0.06701   -0.02242
 37 Pd    0.01761    0.03053    0.06974
 38 Pd    0.03494    0.01327    0.18387
 39 Pd    0.08872   -0.04539    0.03891
 40 Au    0.02184   -0.02662    0.13962

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.015238    0.000854    9.917677    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005115    2.020674   10.021768    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.001870    2.033279   12.006384    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993356    0.013008   11.981547    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002743    0.033570   14.013345    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.974964    2.031050   14.015006    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991095    2.012144   16.024375    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.964896    0.018118   16.068701    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.006409    0.017732   18.001455    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979437    2.005264   18.032324    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987918    4.008300   10.035506    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005476    6.000781   10.013094    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.997890    5.987583   11.975501    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.996018    3.996756   11.977206    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.996152    3.973860   14.020102    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.978574    5.994872   14.005026    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001261    6.012263   16.047044    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990829    3.990694   16.034213    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.989639    3.994139   18.030191    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.979081    6.011729   18.040939    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994456    4.011034   19.831950    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.974130    0.002906   10.009238    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974320    2.040944   10.003213    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.984374    2.037726   11.984031    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.984030    0.014043   11.975980    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981387    0.032815   14.032820    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.997776    2.036606   14.016347    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997517    2.035823   16.032630    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.006452    0.025640   16.031422    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.982861    0.017276   18.077395    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.999205    2.024768   17.995587    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998668    4.007211   10.022076    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974287    5.982356    9.998588    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.986740    5.989857   11.962634    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981196    3.996367   11.985727    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.991756    3.975133   13.993373    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.996988    5.983780   14.026333    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988409    5.992664   16.046315    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.986936    3.979525   16.057394    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.994707    3.995070   18.040590    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.999141    5.999387   18.078488    ( 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 12:25:13  -122.043534  -2.05
iter:   2 12:26:17  -163.461632  -1.28  -1.91
iter:   3 12:27:19  -122.541370  -1.82  -1.42
iter:   4 12:28:17  -118.778935  -2.34  -2.04
iter:   5 12:29:24  -118.345606  -3.04  -2.50
iter:   6 12:30:30  -118.332004  -3.83  -2.78
iter:   7 12:31:37  -118.275738c -3.65  -2.75
iter:   8 12:32:42  -118.256975c -4.61  -2.88
iter:   9 12:33:44  -118.247606c -4.30  -3.07
iter:  10 12:34:46  -118.246488c -4.53  -3.28
iter:  11 12:35:45  -118.245878c -5.29  -3.39
iter:  12 12:36:48  -118.247277c -5.19  -3.49
iter:  13 12:37:50  -118.245657c -5.64  -3.39
iter:  14 12:38:50  -118.245832c -5.22  -3.57
iter:  15 12:39:53  -118.245612c -5.82  -3.64
iter:  16 12:40:56  -118.245105c -5.80  -3.74
iter:  17 12:41:57  -118.244836c -5.99  -3.94
iter:  18 12:43:00  -118.244887c -6.31  -4.11c
iter:  19 12:44:04  -118.245021c -6.41  -4.10c
iter:  20 12:45:06  -118.244790c -6.54  -3.90
iter:  21 12:46:09  -118.244721c -6.79  -4.30c
iter:  22 12:47:12  -118.244691c -7.03  -4.53c
iter:  23 12:48:14  -118.244698c -7.42c -4.68c

Converged after 23 iterations.

Dipole moment: (-4.863427, -7.874596, 0.174268) |e|*Ang

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

Kinetic:       -195.004809
Potential:      +16.306288
External:        +0.000000
XC:             +64.923376
Entropy (-ST):   -2.382584
Local:           -3.278261
--------------------------
Free energy:   -119.435990
Extrapolated:  -118.244698

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.33391    1.47284
  0   309     -0.29652    1.31562
  0   310     -0.27107    1.19694
  0   311     -0.24649    1.07648

  1   308     -0.28385    1.25750
  1   309     -0.24864    1.08713
  1   310     -0.23920    1.04017
  1   311     -0.22664    0.97738


Fermi level: -0.23117

No gap

Forces in eV/Ang:
  0 Au   -0.00494    0.01063   -0.10845
  1 Pd   -0.00929    0.01559   -0.04129
  2 Pd   -0.01635   -0.06927   -0.06980
  3 Pd   -0.02852   -0.00930    0.00822
  4 Pd    0.01559   -0.03506    0.01824
  5 Pd    0.03705   -0.05518    0.01383
  6 Pd   -0.01290   -0.03658   -0.02596
  7 Pd    0.03910   -0.03260   -0.03242
  8 Pd   -0.05121    0.02277    0.03849
  9 Pd   -0.00866   -0.13274   -0.03921
 10 Pd    0.00718   -0.01768   -0.01512
 11 Pd    0.00561   -0.02501   -0.02284
 12 Pd   -0.01904    0.05357   -0.00458
 13 Pd   -0.02240    0.03423    0.02344
 14 Pd   -0.02962    0.07609    0.01338
 15 Au   -0.01491    0.02944    0.04543
 16 Pd   -0.02627    0.01103   -0.02333
 17 Pd    0.03330    0.04988    0.04161
 18 Pd   -0.12708   -0.01579   -0.04546
 19 Pd   -0.00128    0.14003   -0.08162
 20 Pd   -0.01104   -0.01055   -0.10592
 21 Pd   -0.01022    0.01251    0.02645
 22 Pd    0.01642   -0.00431   -0.01767
 23 Pd    0.02455   -0.08657    0.03317
 24 Au    0.02354   -0.00516   -0.08090
 25 Au   -0.01816    0.00971    0.02880
 26 Pd   -0.03301   -0.01858    0.01673
 27 Pd    0.00408   -0.03849    0.00710
 28 Pd   -0.02598   -0.03996    0.03690
 29 Au    0.05986   -0.00231    0.08184
 30 Pd    0.01350   -0.05013    0.04333
 31 Pd   -0.00293    0.00155   -0.06008
 32 Pd    0.00095   -0.00848   -0.00811
 33 Pd    0.02806    0.04788    0.04727
 34 Pd    0.01414    0.02778    0.05988
 35 Pd    0.02001    0.02821    0.04652
 36 Au    0.01192   -0.01780    0.04575
 37 Pd    0.02235    0.01408    0.05247
 38 Pd   -0.02892    0.07776   -0.01424
 39 Pd    0.14274   -0.00355   -0.05729
 40 Au   -0.00903    0.05199    0.09244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.018083    0.002569    9.892697    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005180    2.024849   10.018566    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.001010    2.026119   11.996825    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.989009    0.012892   11.980684    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.005478    0.032534   14.012909    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.977173    2.027929   14.017582    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991183    2.010418   16.023159    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.968174    0.016407   16.072562    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.002663    0.023262   18.004695    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.976295    1.987333   18.028551    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988780    4.005328   10.037425    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.007332    5.995403   10.010804    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.995515    5.992820   11.971417    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993844    3.999504   11.977356    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.994157    3.978648   14.024081    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.976869    5.996754   14.009003    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999014    6.011686   16.048995    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993727    3.993824   16.041772    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.972465    3.989557   18.024931    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.976957    6.029905   18.033240    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993246    4.009690   19.790736    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.969008    0.005269   10.012900    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.975777    2.045625   10.000501    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.985973    2.030515   11.986384    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.988321    0.013497   11.965398    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.978421    0.034838   14.038909    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.995225    2.037085   14.017088    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.996764    2.033901   16.037261    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.003804    0.021834   16.038030    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.988303    0.019190   18.094358    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.003195    2.021551   17.998144    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998211    4.006309   10.015664    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973921    5.976694    9.996909    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.989605    5.993931   11.967252    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982504    3.998269   11.991633    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.992675    3.975260   13.995715    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.998158    5.980754   14.032401    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.990636    5.993206   16.056589    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984710    3.986551   16.063475    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.013389    3.992286   18.036269    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.999905    6.003529   18.097309    ( 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 12:49:49  -119.876400  -2.47
iter:   2 12:50:54  -145.152349  -1.61  -2.09
iter:   3 12:51:58  -120.615650  -2.20  -1.54
iter:   4 12:53:01  -118.365230  -2.65  -2.12
iter:   5 12:54:06  -118.285748  -3.51  -2.78
iter:   6 12:55:10  -118.281537c -4.32  -3.11
iter:   7 12:56:12  -118.275635c -4.57  -3.17
iter:   8 12:57:16  -118.278132c -4.63  -3.28
iter:   9 12:58:18  -118.271609c -5.13  -3.21
iter:  10 12:59:20  -118.271279c -5.49  -3.55
iter:  11 13:00:23  -118.271077c -5.73  -3.62
iter:  12 13:01:26  -118.270797c -5.79  -3.74
iter:  13 13:02:31  -118.270765c -5.57  -3.81
iter:  14 13:03:33  -118.270594c -6.32  -3.78
iter:  15 13:04:39  -118.270559c -6.59  -3.98
iter:  16 13:05:42  -118.270533c -6.23  -4.01c
iter:  17 13:06:43  -118.270463c -6.82  -4.31c
iter:  18 13:07:46  -118.270416c -6.86  -4.36c
iter:  19 13:08:48  -118.270379c -7.09  -4.49c
iter:  20 13:09:50  -118.270363c -7.59c -4.64c

Converged after 20 iterations.

Dipole moment: (-4.595700, -8.153008, 0.166934) |e|*Ang

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

Kinetic:       -196.302679
Potential:      +17.343663
External:        +0.000000
XC:             +65.139637
Entropy (-ST):   -2.376931
Local:           -3.262518
--------------------------
Free energy:   -119.458828
Extrapolated:  -118.270363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.34029    1.47396
  0   309     -0.30263    1.31573
  0   310     -0.27855    1.20361
  0   311     -0.25381    1.08258

  1   308     -0.28981    1.25688
  1   309     -0.25644    1.09565
  1   310     -0.24557    1.04153
  1   311     -0.23147    0.97111


Fermi level: -0.23725

No gap

Forces in eV/Ang:
  0 Au   -0.00147   -0.01015   -0.05251
  1 Pd    0.00330    0.00469   -0.02778
  2 Pd   -0.00664   -0.02581    0.00178
  3 Pd   -0.02328   -0.01861   -0.01198
  4 Pd   -0.03009   -0.02053    0.02391
  5 Pd   -0.00339   -0.00110   -0.00242
  6 Pd   -0.02686   -0.02770   -0.04908
  7 Pd    0.01897   -0.02890   -0.05405
  8 Pd   -0.05430   -0.00365    0.03189
  9 Pd    0.00468   -0.04932   -0.04016
 10 Pd   -0.00219    0.00253   -0.02232
 11 Pd    0.00272   -0.00180   -0.00971
 12 Pd   -0.00230    0.04357   -0.00162
 13 Pd    0.00270    0.00773    0.04519
 14 Pd    0.00425    0.00745   -0.01380
 15 Au    0.00660    0.00865    0.02909
 16 Pd   -0.03249    0.03335   -0.00209
 17 Pd    0.01504    0.02127    0.03984
 18 Pd   -0.04861    0.00261   -0.04229
 19 Pd   -0.00658    0.06772   -0.05198
 20 Pd   -0.00848   -0.00239    0.00321
 21 Pd   -0.00041   -0.00033    0.00641
 22 Pd   -0.00138   -0.00700   -0.01579
 23 Pd    0.01093   -0.02032    0.01348
 24 Au    0.01366   -0.01577   -0.02104
 25 Au    0.03586   -0.03073   -0.01151
 26 Pd   -0.00098   -0.03835    0.01864
 27 Pd    0.02336   -0.03518    0.00098
 28 Pd   -0.01567   -0.02562    0.00567
 29 Au    0.05731   -0.00148    0.05223
 30 Pd   -0.00004   -0.05334    0.03685
 31 Pd    0.00490    0.00135   -0.00447
 32 Pd   -0.00262    0.00199   -0.01022
 33 Pd    0.01034    0.02360    0.02895
 34 Pd   -0.00188    0.00447    0.02188
 35 Pd   -0.00605    0.02525    0.03987
 36 Au   -0.01190    0.05272    0.00422
 37 Pd    0.02461    0.03544    0.01589
 38 Pd   -0.01770    0.02057   -0.05266
 39 Pd    0.06599   -0.00683   -0.03619
 40 Au    0.00634    0.05995    0.06119

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.020252    0.001705    9.871697    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.006242    2.027860   10.014090    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000221    2.020499   11.993707    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.983684    0.010424   11.977730    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002027    0.030469   14.015327    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976306    2.028387   14.018389    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987770    2.006786   16.016029    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.971450    0.012400   16.068809    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.994193    0.025609   18.009987    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.975137    1.973415   18.021610    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988699    4.004451   10.036220    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.008844    5.992445   10.008821    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.994413    6.000598   11.968352    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993837    4.000917   11.983208    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.994912    3.979290   14.024192    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.977405    5.997912   14.014053    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993711    6.015842   16.051381    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996442    3.996784   16.051369    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.958921    3.987384   18.016887    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.974417    6.046467   18.023809    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.991619    4.008880   19.766098    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.965663    0.006310   10.015218    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.975766    2.048271    9.996979    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987541    2.026630   11.988444    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.992378    0.010933   11.958546    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.982728    0.031088   14.040134    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.994942    2.032505   14.019646    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999610    2.029086   16.040487    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.000806    0.017177   16.041869    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.998042    0.020518   18.110754    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.005448    2.013566   18.003437    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998786    4.005763   10.013416    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973186    5.973222    9.994508    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.991837    5.998053   11.972625    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982432    3.998889   11.996217    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.991352    3.977743   14.001155    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.996560    5.987598   14.035147    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.994910    5.998337   16.063922    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981850    3.990806   16.060611    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.029915    3.989335   18.030503    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.001949    6.013130   18.115913    ( 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 13:11:25  -119.330225  -2.60
iter:   2 13:12:27  -137.211225  -1.81  -2.19
iter:   3 13:13:30  -119.400124  -2.36  -1.62
iter:   4 13:14:35  -118.309461  -2.87  -2.23
iter:   5 13:15:36  -118.296851  -3.93  -3.08
iter:   6 13:16:40  -118.291399c -4.42  -3.17
iter:   7 13:17:43  -118.288520c -4.80  -3.26
iter:   8 13:18:45  -118.290797c -4.76  -3.35
iter:   9 13:19:48  -118.286911c -5.20  -3.29
iter:  10 13:20:52  -118.286179c -5.76  -3.55
iter:  11 13:21:54  -118.285643c -5.53  -3.70
iter:  12 13:22:58  -118.285522c -5.84  -3.91
iter:  13 13:24:02  -118.285539c -6.25  -3.93
iter:  14 13:25:06  -118.285480c -6.33  -4.05c
iter:  15 13:26:10  -118.285649c -6.51  -4.21c
iter:  16 13:27:14  -118.285417c -6.37  -3.82
iter:  17 13:28:18  -118.285334c -6.67  -4.37c
iter:  18 13:29:22  -118.285322c -7.24  -4.48c
iter:  19 13:30:25  -118.285303c -7.29  -4.56c
iter:  20 13:31:29  -118.285316c -7.48c -4.79c

Converged after 20 iterations.

Dipole moment: (-4.230761, -7.431762, 0.160492) |e|*Ang

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

Kinetic:       -197.899713
Potential:      +18.692371
External:        +0.000000
XC:             +65.371923
Entropy (-ST):   -2.370047
Local:           -3.264874
--------------------------
Free energy:   -119.470340
Extrapolated:  -118.285316

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.34595    1.47604
  0   309     -0.30843    1.31876
  0   310     -0.28524    1.21112
  0   311     -0.25950    1.08541

  1   308     -0.29474    1.25599
  1   309     -0.26297    1.10259
  1   310     -0.25026    1.03941
  1   311     -0.23462    0.96122


Fermi level: -0.24238

No gap

Forces in eV/Ang:
  0 Au   -0.00410   -0.00497   -0.00833
  1 Pd   -0.00125    0.00323    0.00247
  2 Pd    0.00002   -0.00152   -0.00051
  3 Pd   -0.00837    0.00023   -0.00321
  4 Pd   -0.00613   -0.01069    0.00102
  5 Pd    0.01522   -0.01587    0.00274
  6 Pd   -0.01028   -0.01168   -0.00941
  7 Pd    0.00954    0.00818   -0.02377
  8 Pd   -0.01625    0.00090    0.01693
  9 Pd    0.00569   -0.00081   -0.02826
 10 Pd    0.00307    0.00824    0.00400
 11 Pd    0.00475   -0.00481    0.00517
 12 Pd    0.01096   -0.00338    0.00177
 13 Pd    0.00289    0.00115    0.01129
 14 Pd   -0.00862    0.02042   -0.00926
 15 Au   -0.00899   -0.00311    0.01172
 16 Pd   -0.02891    0.00626   -0.00204
 17 Pd   -0.00166    0.00082    0.02147
 18 Pd   -0.00101    0.00786   -0.02683
 19 Pd    0.00356    0.00484    0.00122
 20 Pd   -0.00052    0.00887   -0.00332
 21 Pd    0.00651   -0.00600   -0.00176
 22 Pd   -0.00032   -0.01310   -0.00056
 23 Pd   -0.00244    0.00439    0.01409
 24 Au    0.00868    0.01279   -0.02699
 25 Au   -0.00566    0.01101   -0.03689
 26 Pd   -0.00813   -0.01309   -0.00926
 27 Pd    0.00833   -0.03310   -0.01197
 28 Pd   -0.01183   -0.00355    0.01569
 29 Au    0.01175   -0.00068    0.03129
 30 Pd    0.00314   -0.01940    0.01889
 31 Pd   -0.00057    0.00706    0.03073
 32 Pd   -0.00514    0.00414   -0.00688
 33 Pd   -0.00996   -0.01014   -0.00705
 34 Pd    0.00140    0.00046    0.01325
 35 Pd    0.00515    0.00326    0.02552
 36 Au    0.01218   -0.00416   -0.02273
 37 Pd    0.02205    0.02105    0.02567
 38 Pd    0.00248    0.00710   -0.03130
 39 Pd    0.00880    0.00746   -0.00054
 40 Au    0.00492    0.01245    0.03435

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.106    20.106   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    100.001   100.001   1.2% |
Hamiltonian:                                17.249     0.082   0.0% |
 Atomic:                                     6.456     5.369   0.1% |
  XC Correction:                             1.088     1.088   0.0% |
 Calculate atomic Hamiltonians:              7.296     7.296   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 3.349     3.349   0.0% |
LCAO initialization:                        91.102     0.399   0.0% |
 LCAO eigensolver:                           7.468     0.002   0.0% |
  Calculate projections:                     0.064     0.064   0.0% |
  DenseAtomicCorrection:                     0.055     0.055   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.421     0.421   0.0% |
  Potential matrix:                          6.885     6.885   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              81.577    81.577   1.0% |
 Set positions (LCAO WFS):                   1.658     0.340   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.891     0.891   0.0% |
  ST tci:                                    0.330     0.330   0.0% |
  mktci:                                     0.094     0.094   0.0% |
PWDescriptor:                                0.742     0.742   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                7923.353   135.131   1.7% ||
 Davidson:                                6935.979  1391.866  17.0% |------|
  Apply H:                                 611.968   597.344   7.3% |--|
   HMM T:                                   14.625    14.625   0.2% |
  Subspace diag:                          1191.510     0.038   0.0% |
   calc_h_matrix:                          851.573   215.920   2.6% ||
    Apply H:                               635.653   618.689   7.6% |--|
     HMM T:                                 16.964    16.964   0.2% |
   diagonalize:                             16.744    16.744   0.2% |
   rotate_psi:                             323.154   323.154   3.9% |-|
  calc. matrices:                         2516.951  1311.545  16.0% |-----|
   Apply H:                               1205.406  1176.738  14.4% |-----|
    HMM T:                                  28.668    28.668   0.4% |
  diagonalize:                             587.012   587.012   7.2% |--|
  rotate_psi:                              636.672   636.672   7.8% |--|
 Density:                                  525.077     0.008   0.0% |
  Atomic density matrices:                   1.578     1.578   0.0% |
  Mix:                                     197.687   197.687   2.4% ||
  Multipole moments:                         0.121     0.121   0.0% |
  Pseudo density:                          325.683   325.676   4.0% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              303.493     1.695   0.0% |
  Atomic:                                   51.303    25.314   0.3% |
   XC Correction:                           25.990    25.990   0.3% |
  Calculate atomic Hamiltonians:           168.336   168.336   2.1% ||
  Communicate:                               0.081     0.081   0.0% |
  Poisson:                                   1.395     1.395   0.0% |
  XC 3D grid:                               80.683    80.683   1.0% |
 Orthonormalize:                            23.673     0.003   0.0% |
  calc_s_matrix:                             4.168     4.168   0.1% |
  inverse-cholesky:                          0.303     0.303   0.0% |
  projections:                              12.602    12.602   0.2% |
  rotate_psi_s:                              6.597     6.597   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.731    36.731   0.4% |
-------------------------------------------------------------------
Total:                                              8189.321 100.0%

Memory usage: 1018.30 MiB
Date: Mon Mar 27 13:31:50 2023
