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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 11:14:48 2023
Arch:   x86_64
Pid:    8269
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: 183.62 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       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Au     Au Pd     Au  |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     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 Au     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 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     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 Au     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 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 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 Au     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Au     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 11:17:21  -154.594605
iter:   2 11:18:16  -154.137903  -1.22  -1.20
iter:   3 11:19:11  -147.975584  -1.65  -1.22
iter:   4 11:20:08  -150.001705  -1.34  -1.25
iter:   5 11:21:05  -134.781881  -1.01  -1.26
iter:   6 11:22:02  -129.785221  -0.86  -1.44
iter:   7 11:22:59  -123.497723  -1.86  -1.75
iter:   8 11:23:56  -120.178059  -1.96  -1.82
iter:   9 11:24:53  -119.114595  -1.95  -1.92
iter:  10 11:25:50  -119.083260  -2.58  -2.06
iter:  11 11:26:47  -118.883728c -2.86  -2.14
iter:  12 11:27:43  -119.274190  -2.92  -2.19
iter:  13 11:28:40  -118.704402  -3.08  -2.13
iter:  14 11:29:36  -118.600215  -3.32  -2.29
iter:  15 11:30:33  -118.630549c -3.13  -2.37
iter:  16 11:31:29  -118.588754c -3.16  -2.49
iter:  17 11:32:26  -118.521702c -3.81  -2.56
iter:  18 11:33:22  -118.468633c -3.83  -2.74
iter:  19 11:34:19  -118.452267c -4.02  -2.91
iter:  20 11:35:15  -118.453531c -4.64  -3.20
iter:  21 11:36:12  -118.467872c -4.86  -3.23
iter:  22 11:37:08  -118.453090c -5.30  -3.06
iter:  23 11:38:05  -118.451744c -5.18  -3.32
iter:  24 11:39:02  -118.451973c -5.07  -3.53
iter:  25 11:40:00  -118.451425c -6.17  -3.68
iter:  26 11:40:58  -118.451009c -5.77  -3.75
iter:  27 11:41:55  -118.453999c -6.01  -3.88
iter:  28 11:42:53  -118.450966c -6.02  -3.57
iter:  29 11:43:51  -118.451044c -6.22  -4.00c
iter:  30 11:44:49  -118.450931c -6.88  -4.23c
iter:  31 11:45:48  -118.450895c -6.97  -4.25c
iter:  32 11:46:46  -118.450904c -7.06  -4.35c
iter:  33 11:47:44  -118.451008c -7.57c -4.50c

Converged after 33 iterations.

Dipole moment: (-3.837319, 0.154307, 0.174218) |e|*Ang

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

Kinetic:       -196.120003
Potential:      +16.167340
External:        +0.000000
XC:             +65.958742
Entropy (-ST):   -2.390037
Local:           -3.262068
--------------------------
Free energy:   -119.646026
Extrapolated:  -118.451008

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.31719    1.45774
  0   309     -0.29233    1.35411
  0   310     -0.28368    1.31573
  0   311     -0.24177    1.11680

  1   308     -0.24338    1.12474
  1   309     -0.23388    1.07777
  1   310     -0.20801    0.94860
  1   311     -0.20055    0.91148


Fermi level: -0.21830

No gap

Forces in eV/Ang:
  0 Pd   -0.00852    0.00267    0.25255
  1 Pd    0.09329   -0.08392    0.19192
  2 Pd    0.00742   -0.16386    0.07660
  3 Pd    0.00295   -0.00132   -0.05557
  4 Pd    0.00660    0.11733   -0.17762
  5 Pd   -0.00514    0.03188   -0.02174
  6 Pd    0.12838   -0.16642   -0.22353
  7 Pd   -0.17897    0.25385    0.01831
  8 Pd    0.18379    0.10434   -0.00783
  9 Pd    0.04781    0.01689    0.10580
 10 Au   -0.00485   -0.00267   -0.29262
 11 Pd    0.09145    0.08268    0.20875
 12 Pd    0.00314    0.17077    0.02748
 13 Pd    0.16350    0.00293    0.01179
 14 Pd    0.00902   -0.12826   -0.17070
 15 Pd   -0.00416   -0.03092   -0.28061
 16 Au    0.18248    0.22306   -0.27937
 17 Pd    0.16696   -0.24816   -0.16149
 18 Au    0.13454   -0.17013    0.81080
 19 Pd    0.04552   -0.01245    0.35021
 20 Pd    0.05638   -0.00875   -1.04947
 21 Pd    0.00794    0.00205    0.25327
 22 Pd   -0.09222   -0.08871    0.19204
 23 Pd   -0.00359   -0.01317   -0.04868
 24 Pd   -0.00761   -0.00014   -0.07628
 25 Pd    0.00531    0.13102   -0.21528
 26 Pd    0.00091    0.00467   -0.05613
 27 Pd   -0.12930    0.11491   -0.22473
 28 Pd    0.14133    0.25238   -0.31862
 29 Au   -0.21151    0.17675    0.51654
 30 Au   -0.02476   -0.00958    0.33610
 31 Pd    0.00324   -0.00421    0.25391
 32 Pd   -0.08988    0.08764    0.20301
 33 Pd   -0.00034    0.01590   -0.09933
 34 Pd   -0.16093   -0.00050    0.06845
 35 Pd    0.00469   -0.11289   -0.17639
 36 Pd   -0.00489   -0.01144   -0.33833
 37 Au   -0.18809   -0.18728   -0.28078
 38 Pd   -0.11765   -0.26374   -0.22770
 39 Pd   -0.21395   -0.10292    0.29284
 40 Au   -0.02858    0.01966    0.67198

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987357    0.000267   10.025255    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002986    1.997056   10.019192    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988952    1.989061   12.013107    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993952   -0.000132   11.999891    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988870    0.011733   13.993133    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993143    2.008636   14.008721    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.001048    1.988806   15.993990    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.975760    0.025385   16.018174    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.006589    0.010434   18.021008    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998438    2.007137   18.032371    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987724    4.010628    9.970738    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002802    6.024611   10.020875    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988524    6.033420   12.008196    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.010007    4.011188   12.006626    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989112    3.998069   13.993825    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993241    6.013250   13.982834    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.006457    6.038649   15.988406    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.010353    3.986079   16.000194    ( 0.0000,  0.0000,  0.0000)
  18 Au     3.001664    3.993883   18.102871    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.998210    6.015098   18.056811    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.999296    4.010021   19.922291    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999899    0.000205   10.025327    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.973540    1.996576   10.019204    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998746    2.004130   12.000580    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982001   -0.000014   11.997820    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999636    0.013102   13.989367    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982853    2.005915   14.005283    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.986175    2.016939   15.993870    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.996895    0.025238   15.984481    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.977954    0.017675   18.073445    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.980286    2.004490   18.055401    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999428    4.010474   10.025391    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973774    6.025107   10.020301    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999070    6.017933   11.995515    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.966668    4.010846   12.012293    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999574    3.999606   13.993256    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982273    6.015199   13.977062    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.980296    5.997615   15.988264    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970997    3.984521   15.993573    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.977710    4.000603   18.051074    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.979904    6.018309   18.088988    ( 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 11:49:21  -136.816991  -1.29
iter:   2 11:50:24  -218.691379  -0.76  -1.60
iter:   3 11:51:22  -130.381600  -1.52  -1.24
iter:   4 11:52:20  -119.639049  -1.86  -1.79
iter:   5 11:53:14  -118.966055  -2.49  -2.22
iter:   6 11:54:06  -118.860284  -3.17  -2.42
iter:   7 11:55:03  -118.890140c -3.38  -2.54
iter:   8 11:56:00  -118.774828c -3.78  -2.52
iter:   9 11:56:56  -118.754047c -3.80  -2.73
iter:  10 11:57:53  -118.738895c -4.05  -2.88
iter:  11 11:58:49  -118.732994c -4.52  -3.03
iter:  12 11:59:45  -118.730443c -4.58  -3.14
iter:  13 12:00:40  -118.730590c -4.78  -3.27
iter:  14 12:01:35  -118.730540c -5.22  -3.43
iter:  15 12:02:31  -118.732964c -5.13  -3.49
iter:  16 12:03:27  -118.729546c -5.57  -3.51
iter:  17 12:04:22  -118.730438c -5.50  -3.57
iter:  18 12:05:20  -118.730040c -5.88  -3.80
iter:  19 12:06:16  -118.729836c -6.21  -3.87
iter:  20 12:07:11  -118.729570c -6.28  -3.98
iter:  21 12:08:06  -118.729467c -6.49  -4.15c
iter:  22 12:09:01  -118.729594c -6.82  -4.28c
iter:  23 12:09:56  -118.729184c -6.82  -4.37c
iter:  24 12:10:51  -118.729664c -6.97  -4.25c
iter:  25 12:11:47  -118.729557c -7.58c -4.44c

Converged after 25 iterations.

Dipole moment: (-4.898606, -4.607148, 0.161043) |e|*Ang

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

Kinetic:       -204.169692
Potential:      +23.168213
External:        +0.000000
XC:             +66.734952
Entropy (-ST):   -2.389059
Local:           -3.268500
--------------------------
Free energy:   -119.924086
Extrapolated:  -118.729557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.32745    1.47459
  0   309     -0.30025    1.36271
  0   310     -0.28388    1.28961
  0   311     -0.24341    1.09549

  1   308     -0.25124    1.13411
  1   309     -0.23710    1.06414
  1   310     -0.20616    0.90979
  1   311     -0.18738    0.81769


Fermi level: -0.22425

No gap

Forces in eV/Ang:
  0 Pd   -0.00153    0.01176    0.11617
  1 Pd    0.02597   -0.02577    0.11194
  2 Pd    0.00849    0.05016   -0.03555
  3 Pd    0.02496    0.02713    0.02776
  4 Pd    0.02834    0.04199   -0.16484
  5 Pd    0.01094   -0.01314   -0.13930
  6 Pd   -0.01475    0.10443    0.02855
  7 Pd    0.10961    0.05037    0.02754
  8 Pd    0.04470    0.03672   -0.00736
  9 Pd    0.02091   -0.12132   -0.03313
 10 Au   -0.00969   -0.01027   -0.06022
 11 Pd    0.02413    0.02490    0.11621
 12 Pd    0.00733   -0.04667   -0.04352
 13 Pd   -0.04600   -0.02434   -0.06013
 14 Pd    0.00625   -0.02379   -0.10045
 15 Pd    0.01045    0.01379   -0.16699
 16 Au   -0.05411   -0.16654    0.10079
 17 Pd   -0.11583   -0.04503    0.00484
 18 Au   -0.29981   -0.00239    0.01428
 19 Pd    0.02299    0.13826   -0.02564
 20 Pd    0.18325   -0.02603   -0.27696
 21 Pd    0.00031    0.01069    0.10825
 22 Pd   -0.02466   -0.02026    0.11819
 23 Pd   -0.00778   -0.02602    0.02203
 24 Pd   -0.02411    0.03009    0.00941
 25 Pd   -0.02765    0.02278   -0.08212
 26 Pd   -0.01040    0.00221   -0.12900
 27 Pd    0.02470   -0.07546    0.00397
 28 Pd   -0.11487   -0.02467    0.03719
 29 Au   -0.03317    0.00724    0.11318
 30 Au   -0.02339   -0.01127    0.10562
 31 Pd    0.00802   -0.01147    0.11732
 32 Pd   -0.02259    0.01995    0.11698
 33 Pd   -0.00853    0.03105    0.01107
 34 Pd    0.05066   -0.03149   -0.03704
 35 Pd    0.00783   -0.04582   -0.16277
 36 Pd   -0.01181   -0.00126   -0.09610
 37 Au    0.06033    0.11507    0.08253
 38 Pd    0.10355    0.02081    0.13309
 39 Pd    0.10462   -0.02001   -0.01134
 40 Au   -0.02700    0.01428    0.09503

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987047    0.001620   10.042297    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.007395    1.992821   10.034774    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990018    1.991972   12.010400    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996777    0.002866   12.002074    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.992131    0.018317   13.971898    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994277    2.007694   13.992868    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.001498    1.997714   15.993524    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.985039    0.035127   16.021537    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.014558    0.016220   18.020061    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.001544    1.993913   18.030408    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.986567    4.009441    9.959269    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.006977    6.028729   10.037207    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989391    6.031010   12.003801    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.007554    4.008528   12.000127    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989954    3.993332   13.979866    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994336    6.014281   13.959680    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.003410    6.023753   15.995068    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.000185    3.977025   15.998101    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.970497    3.990844   18.117672    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.001510    6.030279   18.059665    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.020604    4.006982   19.874371    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000063    0.001428   10.041499    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.969293    1.992876   10.035485    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.997821    2.001021   12.002238    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.979194    0.003332   11.997624    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996646    0.017771   13.976721    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981710    2.006237   13.990014    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.986817    2.010415   15.990649    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.986417    0.026607   15.983427    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.970816    0.021361   18.094456    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.977280    2.003080   18.072630    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000373    4.009129   10.042584    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969796    6.028756   10.036625    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998115    6.021647   11.995128    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.969683    4.007334   12.009287    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.000521    3.992668   13.972270    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.980879    6.014872   13.960855    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.983943    6.007366   15.992871    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980601    3.982539   16.004671    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.985864    3.996699   18.054585    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.976435    6.020219   18.110513    ( 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 12:13:12  -123.524209  -1.98
iter:   2 12:14:07  -157.626972  -1.33  -1.89
iter:   3 12:15:03  -122.785508  -2.01  -1.46
iter:   4 12:15:58  -118.943678  -2.37  -2.00
iter:   5 12:16:54  -118.827829  -3.15  -2.59
iter:   6 12:17:50  -118.824965c -3.88  -2.80
iter:   7 12:18:45  -118.806142c -4.06  -2.83
iter:   8 12:19:41  -118.811076c -4.17  -2.99
iter:   9 12:20:35  -118.789517c -4.49  -2.92
iter:  10 12:21:31  -118.787398c -5.08  -3.23
iter:  11 12:22:27  -118.785214c -4.90  -3.34
iter:  12 12:23:23  -118.787432c -5.23  -3.56
iter:  13 12:24:18  -118.785459c -5.70  -3.64
iter:  14 12:25:16  -118.785062c -5.85  -3.69
iter:  15 12:26:11  -118.785589c -5.84  -3.58
iter:  16 12:27:06  -118.784972c -5.94  -3.91
iter:  17 12:28:03  -118.785183c -6.13  -4.04c
iter:  18 12:28:58  -118.784676c -6.39  -4.05c
iter:  19 12:29:54  -118.785198c -6.69  -4.25c
iter:  20 12:30:50  -118.784924c -6.82  -4.16c
iter:  21 12:31:45  -118.784690c -6.99  -4.48c
iter:  22 12:32:40  -118.784758c -7.59c -4.43c

Converged after 22 iterations.

Dipole moment: (-5.063893, -6.473035, 0.148402) |e|*Ang

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

Kinetic:       -203.191305
Potential:      +22.259744
External:        +0.000000
XC:             +66.594960
Entropy (-ST):   -2.384386
Local:           -3.255963
--------------------------
Free energy:   -119.976951
Extrapolated:  -118.784758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.33132    1.47113
  0   309     -0.30944    1.38178
  0   310     -0.28494    1.27256
  0   311     -0.24336    1.07164

  1   308     -0.25419    1.12522
  1   309     -0.23909    1.05034
  1   310     -0.20930    0.90173
  1   311     -0.18545    0.78559


Fermi level: -0.22901

No gap

Forces in eV/Ang:
  0 Pd    0.00190    0.00937    0.04122
  1 Pd    0.00491   -0.00845    0.02608
  2 Pd    0.00203    0.06873   -0.06394
  3 Pd   -0.00221    0.01356    0.01205
  4 Pd    0.00154   -0.04084    0.06187
  5 Pd   -0.00187    0.00179   -0.02983
  6 Pd   -0.05430    0.00562    0.00556
  7 Pd   -0.00209   -0.04992   -0.06917
  8 Pd   -0.02115    0.00591   -0.04050
  9 Pd   -0.03128   -0.02887   -0.04848
 10 Au   -0.00736   -0.00611   -0.04130
 11 Pd    0.00230    0.00847    0.03828
 12 Pd   -0.00900   -0.06267   -0.03860
 13 Pd   -0.06289   -0.01069   -0.05903
 14 Pd   -0.00806    0.02294   -0.02170
 15 Pd   -0.00188   -0.00249    0.05138
 16 Au   -0.01466    0.00401    0.00184
 17 Pd   -0.00920    0.04395    0.02019
 18 Au   -0.10817    0.01401   -0.00004
 19 Pd   -0.02202    0.05942   -0.09764
 20 Pd    0.09944   -0.02589   -0.08518
 21 Pd   -0.00294    0.00873    0.01373
 22 Pd   -0.00444   -0.00099    0.03160
 23 Pd   -0.00045   -0.00044    0.01167
 24 Pd    0.00321    0.00476    0.03274
 25 Pd   -0.00540   -0.02742    0.01457
 26 Pd    0.00671    0.00726    0.00195
 27 Pd    0.06088    0.00201   -0.00012
 28 Pd   -0.00107   -0.03711    0.04202
 29 Au    0.04599   -0.01089    0.08816
 30 Au   -0.04543   -0.08523    0.05180
 31 Pd    0.00893   -0.00842    0.03947
 32 Pd   -0.00232    0.00104    0.04712
 33 Pd    0.00982   -0.00340    0.03576
 34 Pd    0.06641   -0.00389   -0.04855
 35 Pd    0.00867    0.03651    0.05008
 36 Pd    0.00575   -0.00674    0.04306
 37 Au    0.02040   -0.01374   -0.00345
 38 Pd   -0.01851    0.03062    0.02574
 39 Pd    0.13464    0.00672   -0.14632
 40 Au   -0.04052    0.07793    0.03585

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987162    0.003108   10.052699    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.009511    1.990362   10.042715    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990566    2.000318   12.002311    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997242    0.005262   12.003848    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.993176    0.015560   13.973207    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994318    2.007806   13.985134    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.995601    1.999948   15.993121    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.986383    0.032662   16.014112    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.014818    0.018854   18.014892    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998759    1.987130   18.024502    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.985362    4.008390    9.950105    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.008710    6.031156   10.046886    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988538    6.023555   11.998135    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.000029    4.006571   11.991389    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989233    3.994349   13.972957    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994369    6.014110   13.958793    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.001644    6.021401   15.995790    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.997200    3.978968   15.999316    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.950066    3.991035   18.124909    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.999884    6.041272   18.050092    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.038288    4.003043   19.847382    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999784    0.002803   10.048361    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.967281    1.991434   10.044272    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.997516    2.000120   12.003862    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978835    0.004758   12.001204    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.995255    0.016207   13.974340    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982233    2.007216   13.986123    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.993784    2.009490   15.988853    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.984226    0.023551   15.986872    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.973652    0.021740   18.112672    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.970918    1.992380   18.084717    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.001707    4.007750   10.052819    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.968118    6.030186   10.047345    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999058    6.022251   11.998926    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.977787    4.005968   12.002948    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.001830    3.994830   13.972224    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981198    6.013925   13.960484    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.986531    6.007386   15.992425    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980305    3.984605   16.009632    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.003296    3.996076   18.039050    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.970532    6.030207   18.123204    ( 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 12:34:03  -119.812375  -2.57
iter:   2 12:34:53  -133.281109  -1.94  -2.24
iter:   3 12:35:48  -119.526267  -2.48  -1.68
iter:   4 12:36:46  -118.843963  -3.07  -2.31
iter:   5 12:37:42  -118.820218  -3.76  -2.94
iter:   6 12:38:39  -118.815725c -4.61  -3.13
iter:   7 12:39:35  -118.809947c -4.84  -3.22
iter:   8 12:40:32  -118.809682c -4.90  -3.39
iter:   9 12:41:28  -118.806642c -5.29  -3.46
iter:  10 12:42:24  -118.807749c -5.78  -3.68
iter:  11 12:43:21  -118.806263c -5.73  -3.72
iter:  12 12:44:19  -118.806571c -5.69  -3.75
iter:  13 12:45:16  -118.806623c -6.30  -3.93
iter:  14 12:46:13  -118.806351c -6.41  -4.07c
iter:  15 12:47:08  -118.806569c -6.39  -4.03c
iter:  16 12:47:58  -118.806366c -6.93  -4.33c
iter:  17 12:48:53  -118.806528c -7.22  -4.34c
iter:  18 12:49:51  -118.806478c -7.06  -4.37c
iter:  19 12:50:47  -118.806395c -7.26  -4.43c
iter:  20 12:51:45  -118.806437c -7.77c -4.52c

Converged after 20 iterations.

Dipole moment: (-4.905822, -6.463442, 0.141825) |e|*Ang

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

Kinetic:       -202.896955
Potential:      +22.016856
External:        +0.000000
XC:             +66.493446
Entropy (-ST):   -2.380901
Local:           -3.229333
--------------------------
Free energy:   -119.996887
Extrapolated:  -118.806437

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.33400    1.46757
  0   309     -0.31481    1.38932
  0   310     -0.28864    1.27306
  0   311     -0.24521    1.06295

  1   308     -0.25561    1.11451
  1   309     -0.24169    1.04537
  1   310     -0.21147    0.89471
  1   311     -0.19124    0.79609


Fermi level: -0.23261

No gap

Forces in eV/Ang:
  0 Pd   -0.00139   -0.00055    0.00061
  1 Pd    0.00547   -0.00524   -0.03129
  2 Pd   -0.00607   -0.00472    0.00623
  3 Pd   -0.02685   -0.01368    0.02512
  4 Pd   -0.01593   -0.01083    0.02004
  5 Pd   -0.00983    0.02421    0.03151
  6 Pd   -0.02344    0.00723   -0.00013
  7 Pd    0.01649   -0.00359   -0.03371
  8 Pd   -0.01852   -0.00316   -0.02275
  9 Pd   -0.01882    0.01210   -0.07329
 10 Au   -0.00190    0.00259   -0.06704
 11 Pd    0.00436    0.00697   -0.00758
 12 Pd    0.00223   -0.00149    0.00979
 13 Pd    0.00080    0.01380    0.00864
 14 Pd   -0.00201    0.01302    0.03498
 15 Pd   -0.01084   -0.02437    0.03016
 16 Au   -0.02916   -0.00279    0.00598
 17 Pd   -0.01164    0.00488    0.02758
 18 Au   -0.00725    0.01393   -0.00477
 19 Pd   -0.01789   -0.01438   -0.06604
 20 Pd    0.04662   -0.00532   -0.05230
 21 Pd    0.00203   -0.00277   -0.01356
 22 Pd   -0.00575   -0.00731   -0.02097
 23 Pd    0.00860    0.02607    0.03089
 24 Pd    0.02600   -0.00392    0.04049
 25 Pd    0.01423   -0.01176    0.03124
 26 Pd    0.01447    0.00189    0.01776
 27 Pd    0.00238   -0.01975   -0.00437
 28 Pd    0.00104   -0.01704    0.01202
 29 Au   -0.01503   -0.01102    0.03034
 30 Au   -0.00622   -0.05644    0.02732
 31 Pd    0.00481    0.00140   -0.00090
 32 Pd   -0.00484    0.00741   -0.00559
 33 Pd   -0.00014   -0.02497    0.03416
 34 Pd   -0.00043    0.00621    0.00537
 35 Pd   -0.00481    0.01336    0.01745
 36 Pd    0.01549   -0.00673    0.02986
 37 Au    0.00798    0.01562   -0.00280
 38 Pd    0.01207    0.00772   -0.01010
 39 Pd    0.05508    0.00883   -0.10295
 40 Au   -0.00653    0.06282    0.01813

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986959    0.003671   10.058284    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.011549    1.988272   10.042716    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990002    2.002590   12.000304    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993865    0.004421   12.008241    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991608    0.013931   13.973982    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993047    2.011229   13.985313    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.990447    2.002618   15.992771    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.990124    0.032613   16.007244    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.013272    0.019985   18.009828    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995533    1.985160   18.011907    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.984562    4.008281    9.936002    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.010436    6.033470   10.050951    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988680    6.020744   11.997208    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.997515    4.007612   11.989043    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988811    3.995926   13.974022    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992947    6.010655   13.960017    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.996659    6.018688   15.997458    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993511    3.979112   16.003326    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.938900    3.992639   18.128799    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.997192    6.044515   18.038046    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.053208    4.000642   19.824937    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000007    0.002994   10.050660    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.965256    1.989437   10.046109    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998543    2.003204   12.008979    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982124    0.005041   12.008109    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996506    0.014625   13.976467    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.984351    2.007846   13.985628    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.996390    2.005689   15.987126    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982562    0.020429   15.989393    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.971473    0.020818   18.125698    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.967590    1.980623   18.094759    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002942    4.007346   10.058152    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.966365    6.032187   10.052031    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999237    6.019297   12.004958    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.980609    4.006013   12.001350    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.001678    3.996592   13.972214    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983362    6.012607   13.962584    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.988812    6.010617   15.992217    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982953    3.985990   16.010915    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.017677    3.996628   18.019798    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.967255    6.042709   18.132834    ( 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 12:53:13  -119.056668  -2.81
iter:   2 12:54:10  -121.760354  -2.59  -2.49
iter:   3 12:55:08  -118.860473  -2.98  -2.00
iter:   4 12:56:05  -118.851440  -4.00  -2.85
iter:   5 12:57:02  -118.822827c -4.64  -3.00
iter:   6 12:58:00  -118.819411c -4.86  -3.32
iter:   7 12:58:56  -118.818595c -5.10  -3.52
iter:   8 12:59:53  -118.818723c -5.28  -3.64
iter:   9 13:00:52  -118.818485c -5.71  -3.81
iter:  10 13:01:48  -118.819148c -5.93  -3.91
iter:  11 13:02:45  -118.818290c -6.04  -3.92
iter:  12 13:03:44  -118.818474c -6.27  -4.13c
iter:  13 13:04:41  -118.818551c -6.70  -4.29c
iter:  14 13:05:38  -118.818194c -6.63  -4.21c
iter:  15 13:06:36  -118.818226c -6.98  -4.48c
iter:  16 13:07:33  -118.818186c -7.23  -4.59c
iter:  17 13:08:30  -118.818300c -7.43c -4.62c

Converged after 17 iterations.

Dipole moment: (-4.722833, -6.187977, 0.138689) |e|*Ang

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

Kinetic:       -202.462216
Potential:      +21.648176
External:        +0.000000
XC:             +66.415386
Entropy (-ST):   -2.378371
Local:           -3.230460
--------------------------
Free energy:   -120.007486
Extrapolated:  -118.818300

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.33552    1.46478
  0   309     -0.31679    1.38824
  0   310     -0.29227    1.27950
  0   311     -0.24662    1.05882

  1   308     -0.25670    1.10886
  1   309     -0.24313    1.04143
  1   310     -0.21309    0.89167
  1   311     -0.19694    0.81275


Fermi level: -0.23484

No gap

Forces in eV/Ang:
  0 Pd   -0.00361   -0.00296   -0.00842
  1 Pd   -0.00075    0.00401   -0.01208
  2 Pd    0.00484    0.01393    0.00569
  3 Pd    0.00735    0.00110    0.02516
  4 Pd   -0.00094   -0.00182    0.03397
  5 Pd   -0.01088    0.01299    0.02865
  6 Pd   -0.02131   -0.01520   -0.00168
  7 Pd   -0.01630   -0.00487   -0.01938
  8 Pd   -0.00470   -0.00266   -0.02245
  9 Pd   -0.00356    0.01727   -0.06043
 10 Au    0.00170    0.00230   -0.02550
 11 Pd   -0.00129   -0.00253   -0.01016
 12 Pd   -0.00089   -0.01412    0.00467
 13 Pd   -0.01459   -0.00169    0.00219
 14 Pd   -0.00244   -0.00007    0.01812
 15 Pd   -0.01345   -0.01337    0.03602
 16 Au   -0.01210    0.02188   -0.00024
 17 Pd    0.00764    0.00755   -0.00233
 18 Au    0.00797    0.00335   -0.00454
 19 Pd   -0.00569   -0.02564   -0.04611
 20 Pd    0.03338   -0.00067   -0.04246
 21 Pd    0.00389   -0.00363    0.02203
 22 Pd    0.00189   -0.00252   -0.01312
 23 Pd   -0.00350   -0.00751    0.01737
 24 Pd   -0.00654   -0.00637    0.01371
 25 Pd    0.00688    0.00068    0.00192
 26 Pd    0.00534    0.00707    0.02857
 27 Pd    0.01344   -0.00758   -0.00631
 28 Pd    0.00541    0.00926    0.00585
 29 Au   -0.04419   -0.00200   -0.00124
 30 Au    0.00913   -0.01782   -0.00217
 31 Pd    0.00138    0.00297   -0.00944
 32 Pd    0.00194    0.00331   -0.00508
 33 Pd    0.00314    0.00659    0.01749
 34 Pd    0.01410    0.00513    0.00669
 35 Pd    0.00132    0.00168    0.04080
 36 Pd    0.00587   -0.01014    0.01603
 37 Au    0.00418    0.00504   -0.01104
 38 Pd   -0.00567   -0.01571   -0.00768
 39 Pd    0.02782    0.00112   -0.06059
 40 Au    0.00732    0.03249    0.00685

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986775    0.004183   10.063359    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.013400    1.986373   10.042718    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989488    2.004655   11.998481    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990796    0.003657   12.012233    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990182    0.012450   13.974687    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.991891    2.014339   13.985475    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985764    2.005044   15.992453    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993522    0.032569   16.001004    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.011866    0.021014   18.005226    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992601    1.983369   18.000461    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.983834    4.008182    9.923188    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.012004    6.035572   10.054645    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988809    6.018190   11.996366    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995230    4.008558   11.986911    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988428    3.997359   13.974989    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991654    6.007515   13.961129    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.992128    6.016223   15.998973    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990159    3.979243   16.006970    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.928755    3.994097   18.132334    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994746    6.047463   18.027099    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.066766    3.998460   19.804541    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000210    0.003169   10.052748    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.963416    1.987622   10.047778    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999476    2.006006   12.013629    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.985113    0.005298   12.014383    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997643    0.013188   13.978400    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.986276    2.008419   13.985178    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998758    2.002236   15.985557    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981050    0.017593   15.991683    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.969493    0.019980   18.137535    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.964565    1.969939   18.103885    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.004064    4.006978   10.062998    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.964772    6.034005   10.056289    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999400    6.016614   12.010439    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983174    4.006053   11.999899    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.001539    3.998192   13.972205    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985328    6.011408   13.964493    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.990884    6.013553   15.992028    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.985360    3.987248   16.012081    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.030745    3.997130   18.002305    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.964277    6.054070   18.141584    ( 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 13:09:55  -119.030871  -2.90
iter:   2 13:10:51  -121.951790  -2.60  -2.52
iter:   3 13:11:48  -118.830659  -3.01  -1.99
iter:   4 13:12:44  -118.831843  -4.11  -3.18
iter:   5 13:13:39  -118.824581c -4.72  -3.25
iter:   6 13:14:36  -118.823930c -5.03  -3.40
iter:   7 13:15:33  -118.822645c -5.12  -3.57
iter:   8 13:16:29  -118.822745c -5.42  -3.68
iter:   9 13:17:25  -118.822789c -5.84  -3.85
iter:  10 13:18:23  -118.822691c -5.85  -3.96
iter:  11 13:19:19  -118.823191c -6.14  -4.14c
iter:  12 13:20:15  -118.822519c -6.49  -4.08c
iter:  13 13:21:13  -118.822681c -6.73  -4.23c
iter:  14 13:22:03  -118.822516c -6.84  -4.43c
iter:  15 13:22:58  -118.822522c -7.03  -4.53c
iter:  16 13:23:56  -118.822518c -7.34  -4.55c
iter:  17 13:24:54  -118.822572c -7.42c -4.68c

Converged after 17 iterations.

Dipole moment: (-4.553743, -5.937606, 0.134965) |e|*Ang

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

Kinetic:       -201.953838
Potential:      +21.206381
External:        +0.000000
XC:             +66.342589
Entropy (-ST):   -2.375851
Local:           -3.229778
--------------------------
Free energy:   -120.010498
Extrapolated:  -118.822572

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.33746    1.46224
  0   309     -0.31924    1.38764
  0   310     -0.29594    1.28448
  0   311     -0.24845    1.05504

  1   308     -0.25846    1.10475
  1   309     -0.24501    1.03787
  1   310     -0.21537    0.89011
  1   311     -0.20261    0.82762


Fermi level: -0.23743

No gap

Forces in eV/Ang:
  0 Pd   -0.00568   -0.00601   -0.02491
  1 Pd   -0.00370    0.00966   -0.00235
  2 Pd    0.01441    0.02257    0.01048
  3 Pd    0.03520    0.01231    0.02299
  4 Pd    0.01120    0.00719    0.04496
  5 Pd   -0.01228    0.00466    0.03179
  6 Pd   -0.01439   -0.03326   -0.00031
  7 Pd   -0.04461   -0.00543   -0.00252
  8 Pd    0.01203   -0.00480   -0.01561
  9 Pd    0.00766    0.02224   -0.04420
 10 Au    0.00503    0.00198    0.01066
 11 Pd   -0.00359   -0.00836   -0.02013
 12 Pd   -0.00258   -0.01800    0.00361
 13 Pd   -0.02093   -0.01387    0.00244
 14 Pd   -0.00167   -0.01156    0.01001
 15 Pd   -0.01610   -0.00488    0.04370
 16 Au    0.00522    0.04262   -0.00296
 17 Pd    0.02345    0.01057   -0.02177
 18 Au    0.02693   -0.00494    0.00120
 19 Pd    0.00249   -0.04010   -0.02228
 20 Pd    0.01526    0.00525   -0.02833
 21 Pd    0.00560   -0.00507    0.04631
 22 Pd    0.00609   -0.00139   -0.01400
 23 Pd   -0.01392   -0.03471    0.00397
 24 Pd   -0.03316   -0.00916   -0.01253
 25 Pd    0.00227    0.01181   -0.02073
 26 Pd   -0.00229    0.01023    0.03971
 27 Pd    0.01693    0.00216   -0.00733
 28 Pd    0.00986    0.03157   -0.00301
 29 Au   -0.07689    0.00458   -0.02724
 30 Au    0.02612    0.02009   -0.02420
 31 Pd   -0.00243    0.00520   -0.02505
 32 Pd    0.00523    0.00282   -0.01252
 33 Pd    0.00500    0.03228   -0.00081
 34 Pd    0.01940    0.00486    0.01132
 35 Pd    0.00459   -0.00973    0.06047
 36 Pd   -0.00225   -0.01194    0.00545
 37 Au   -0.00162   -0.00368   -0.01797
 38 Pd   -0.01622   -0.03486   -0.01428
 39 Pd   -0.00435   -0.00390   -0.01468
 40 Au    0.02295    0.00152    0.00076

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986197    0.003687   10.061680    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.013346    1.986983   10.042100    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990694    2.007122   11.999289    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993370    0.004556   12.015396    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990882    0.012871   13.978839    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.990484    2.015469   13.988631    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983407    2.002818   15.992683    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.990545    0.032009   15.999678    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.012528    0.020638   18.002904    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992743    1.985094   17.993634    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.984177    4.008381    9.921732    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.011909    6.035135   10.053164    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988658    6.015984   11.996677    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992828    4.007537   11.986943    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988219    3.996663   13.976509    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.989853    6.006362   13.965494    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.991275    6.019121   15.999566    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991252    3.980341   16.005950    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.929079    3.994168   18.132043    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994466    6.044152   18.022390    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.070910    3.998582   19.798904    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000792    0.002683   10.057188    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.963693    1.987178   10.046445    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998404    2.003445   12.015159    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982711    0.004492   12.014662    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998144    0.013930   13.977119    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.986481    2.009465   13.988780    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.000750    2.001344   15.984843    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981308    0.019684   15.992218    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.961808    0.020000   18.136570    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.966593    1.969765   18.103058    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.004053    4.007429   10.061259    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.965013    6.034584   10.055610    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999839    6.019000   12.011639    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985477    4.006523   12.000788    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.001877    3.997581   13.977714    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985562    6.010055   13.965659    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.991447    6.014393   15.990819    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984808    3.984519   16.011310    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.033074    3.996992   17.997120    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.965990    6.056470   18.142572    ( 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 13:26:21  -119.052703  -3.38
iter:   2 13:27:13  -123.406237  -2.48  -2.50
iter:   3 13:28:06  -118.892722  -2.94  -1.91
iter:   4 13:29:04  -118.828435  -3.76  -2.87
iter:   5 13:30:01  -118.826818c -4.84  -3.32
iter:   6 13:30:58  -118.825871c -5.38  -3.51
iter:   7 13:31:59  -118.825706c -5.56  -3.58
iter:   8 13:32:57  -118.825939c -5.60  -3.71
iter:   9 13:33:55  -118.825712c -6.38  -4.04c
iter:  10 13:34:55  -118.826077c -6.40  -4.00c
iter:  11 13:35:51  -118.825747c -6.62  -4.24c
iter:  12 13:36:48  -118.825824c -6.86  -4.37c
iter:  13 13:37:49  -118.825774c -7.20  -4.39c
iter:  14 13:38:43  -118.825734c -7.18  -4.51c
iter:  15 13:39:42  -118.825819c -7.36  -4.65c
iter:  16 13:40:42  -118.825690c -7.63c -4.68c

Converged after 16 iterations.

Dipole moment: (-4.524858, -6.005545, 0.134681) |e|*Ang

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

Kinetic:       -201.474478
Potential:      +20.794792
External:        +0.000000
XC:             +66.278891
Entropy (-ST):   -2.375387
Local:           -3.237201
--------------------------
Free energy:   -120.013383
Extrapolated:  -118.825690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.33836    1.46412
  0   309     -0.31862    1.38326
  0   310     -0.29713    1.28802
  0   311     -0.24918    1.05663

  1   308     -0.25917    1.10624
  1   309     -0.24565    1.03901
  1   310     -0.21602    0.89132
  1   311     -0.20388    0.83177


Fermi level: -0.23785

No gap

Forces in eV/Ang:
  0 Pd    0.00196   -0.00226   -0.00111
  1 Pd   -0.00224    0.00207    0.00184
  2 Pd   -0.00028   -0.01085    0.00822
  3 Pd   -0.00695   -0.00043    0.00872
  4 Pd   -0.00398    0.00561   -0.00197
  5 Pd   -0.00222    0.00167    0.02080
  6 Pd    0.00134   -0.00701    0.00411
  7 Pd   -0.01315   -0.00192   -0.00148
  8 Pd    0.01472   -0.00008    0.00790
  9 Pd    0.00164    0.01943   -0.02597
 10 Au    0.00095    0.00096    0.00866
 11 Pd   -0.00196   -0.00234   -0.00515
 12 Pd    0.00504    0.00989    0.00639
 13 Pd    0.01273   -0.00015    0.01126
 14 Pd   -0.00201   -0.00447    0.01725
 15 Pd   -0.00303   -0.00243    0.01153
 16 Au   -0.00910    0.00696   -0.00150
 17 Pd    0.00561    0.00463   -0.01597
 18 Au    0.01794   -0.00333   -0.00421
 19 Pd    0.00333   -0.02393   -0.01364
 20 Pd    0.01212   -0.00089   -0.01778
 21 Pd   -0.00194   -0.00182    0.02321
 22 Pd    0.00475    0.00232   -0.00013
 23 Pd   -0.00181    0.01172    0.00319
 24 Pd    0.01137    0.00356    0.00169
 25 Pd   -0.00059    0.00428    0.00881
 26 Pd   -0.00018   -0.00215    0.00242
 27 Pd    0.00171   -0.00833   -0.00038
 28 Pd   -0.00926    0.01030    0.00241
 29 Au   -0.03600    0.00515   -0.02438
 30 Au    0.00531    0.00552   -0.01005
 31 Pd    0.00007    0.00241   -0.00176
 32 Pd    0.00457   -0.00270   -0.00828
 33 Pd   -0.00816   -0.01163    0.00505
 34 Pd   -0.01179   -0.00526    0.00553
 35 Pd   -0.00095   -0.00649    0.00854
 36 Pd    0.00028   -0.00068    0.00370
 37 Au    0.00979    0.01045   -0.00745
 38 Pd    0.00007   -0.00636    0.00134
 39 Pd    0.00620   -0.00146   -0.00398
 40 Au    0.00471    0.00197   -0.00204

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.764    28.763   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    134.312   134.312   1.5% ||
Hamiltonian:                                19.090     0.121   0.0% |
 Atomic:                                     3.283     2.214   0.0% |
  XC Correction:                             1.070     1.070   0.0% |
 Calculate atomic Hamiltonians:             10.756    10.756   0.1% |
 Communicate:                                0.008     0.008   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 4.849     4.849   0.1% |
LCAO initialization:                        88.122     0.398   0.0% |
 LCAO eigensolver:                           6.630     0.003   0.0% |
  Calculate projections:                     0.044     0.044   0.0% |
  DenseAtomicCorrection:                     0.040     0.040   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           0.407     0.407   0.0% |
  Potential matrix:                          6.067     6.067   0.1% |
  Sum over cells:                            0.056     0.056   0.0% |
 LCAO to grid:                              79.539    79.539   0.9% |
 Set positions (LCAO WFS):                   1.555     0.343   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.844     0.844   0.0% |
  ST tci:                                    0.289     0.289   0.0% |
  mktci:                                     0.077     0.077   0.0% |
PWDescriptor:                                0.877     0.877   0.0% |
Redistribute:                                0.071     0.071   0.0% |
SCF-cycle:                                8456.547   425.885   4.9% |-|
 Davidson:                                6982.781  1346.233  15.3% |-----|
  Apply H:                                 705.776   688.939   7.9% |--|
   HMM T:                                   16.837    16.837   0.2% |
  Subspace diag:                          1198.018     0.056   0.0% |
   calc_h_matrix:                          887.652   182.684   2.1% ||
    Apply H:                               704.968   687.262   7.8% |--|
     HMM T:                                 17.705    17.705   0.2% |
   diagonalize:                             25.717    25.717   0.3% |
   rotate_psi:                             284.594   284.594   3.2% ||
  calc. matrices:                         2513.304  1098.574  12.5% |----|
   Apply H:                               1414.731  1379.477  15.7% |-----|
    HMM T:                                  35.253    35.253   0.4% |
  diagonalize:                             773.320   773.320   8.8% |---|
  rotate_psi:                              446.130   446.130   5.1% |-|
 Density:                                  651.112     0.010   0.0% |
  Atomic density matrices:                   2.483     2.483   0.0% |
  Mix:                                     269.126   269.126   3.1% ||
  Multipole moments:                         0.126     0.126   0.0% |
  Pseudo density:                          379.366   379.356   4.3% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              368.238     2.425   0.0% |
  Atomic:                                   53.587    32.592   0.4% |
   XC Correction:                           20.995    20.995   0.2% |
  Calculate atomic Hamiltonians:           217.423   217.423   2.5% ||
  Communicate:                               0.132     0.132   0.0% |
  Poisson:                                   1.445     1.445   0.0% |
  XC 3D grid:                               93.226    93.226   1.1% |
 Orthonormalize:                            28.530     0.005   0.0% |
  calc_s_matrix:                             4.371     4.371   0.0% |
  inverse-cholesky:                          0.769     0.769   0.0% |
  projections:                              16.186    16.186   0.2% |
  rotate_psi_s:                              7.199     7.199   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      45.588    45.588   0.5% |
-------------------------------------------------------------------
Total:                                              8773.373 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:41:01 2023
