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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 09:56:33 2023
Arch:   x86_64
Pid:    94207
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -9041063.528220

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.39 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:58:42  -150.207937
iter:   2 09:59:16  -140.365485  -1.32  -1.21
iter:   3 09:59:50  -142.826228  -1.41  -1.28
iter:   4 10:00:24  -162.523311  -0.93  -1.28
iter:   5 10:00:58  -140.148291  -0.62  -1.27
iter:   6 10:01:32  -122.619055  -1.66  -1.68
iter:   7 10:02:06  -118.864178  -1.72  -1.80
iter:   8 10:02:40  -120.366783  -2.27  -1.82
iter:   9 10:03:13  -117.913200  -2.28  -1.87
iter:  10 10:03:47  -117.143655  -2.56  -2.06
iter:  11 10:04:22  -117.020916  -2.46  -2.11
iter:  12 10:04:55  -116.928044c -3.09  -2.20
iter:  13 10:05:29  -116.649187  -3.18  -2.27
iter:  14 10:06:02  -116.569863  -3.10  -2.41
iter:  15 10:06:35  -116.567825c -3.80  -2.58
iter:  16 10:07:09  -116.568362c -3.83  -2.63
iter:  17 10:07:42  -116.531825c -3.96  -2.64
iter:  18 10:08:16  -116.528380c -4.23  -2.81
iter:  19 10:08:51  -116.528884c -4.26  -2.93
iter:  20 10:09:27  -116.526890c -4.81  -3.18
iter:  21 10:10:02  -116.526852c -5.24  -3.35
iter:  22 10:10:37  -116.524137c -5.07  -3.41
iter:  23 10:11:10  -116.524096c -5.50  -3.65
iter:  24 10:11:45  -116.524084c -6.03  -3.74
iter:  25 10:12:19  -116.524096c -6.33  -3.77
iter:  26 10:12:54  -116.524259c -6.61  -3.83
iter:  27 10:13:27  -116.524260c -6.61  -3.91
iter:  28 10:14:01  -116.524365c -7.00  -4.04c
iter:  29 10:14:37  -116.524294c -6.58  -4.01c
iter:  30 10:15:11  -116.524287c -7.04  -4.10c
iter:  31 10:15:44  -116.524331c -7.12  -4.19c
iter:  32 10:16:17  -116.524287c -7.33  -4.14c
iter:  33 10:16:52  -116.524301c -7.16  -4.37c
iter:  34 10:17:25  -116.524310c -7.70c -4.46c

Converged after 34 iterations.

Dipole moment: (-2.449392, 0.175464, 0.025538) |e|*Ang

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

Kinetic:       -173.791813
Potential:       +7.252438
External:        +0.000000
XC:             +53.988712
Entropy (-ST):   -2.147018
Local:           -2.900137
--------------------------
Free energy:   -117.597819
Extrapolated:  -116.524310

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.31887    1.40220
  0   304     -0.29788    1.31071
  0   305     -0.27477    1.20293
  0   306     -0.25007    1.08211

  1   303     -0.30069    1.32333
  1   304     -0.28669    1.25933
  1   305     -0.26343    1.14800
  1   306     -0.25069    1.08518


Fermi level: -0.23361

No gap

Forces in eV/Ang:
  0 Pd   -0.13489    0.11736   -0.07156
  1 Pd    0.00171    0.13233    0.10963
  2 Pd   -0.11655    0.12314   -0.33369
  3 Au    0.16874    0.33841   -0.33790
  4 Au   -0.34675    0.35419   -0.00731
  5 Pd    0.15001    0.26952   -0.13650
  6 Pd   -0.17001    0.09455    0.30392
  7 Au    0.17418   -0.00235    0.41093
  8 Pd   -0.16230    0.13327    0.05072
  9 Pd   -0.11665    0.00702    0.23111
 10 Pd    0.01144   -0.12060    0.06427
 11 Pd    0.00858   -0.12365   -0.15542
 12 Au   -0.17924   -0.17779   -0.51170
 13 Pd    0.11623   -0.24664   -0.26746
 14 Au    0.01618   -0.35485    0.00121
 15 Pd    0.42079   -0.26722    0.15164
 16 Au   -0.20393   -0.14302    0.46750
 17 Pd    0.12208   -0.00685    0.14981
 18 Pd   -0.10160   -0.12396    0.13122
 19 Pd    0.13657   -0.01286    0.22844
 20 Au   -0.00216    0.00669   -0.58339
 21 Pd    0.12737    0.10908   -0.02950
 22 Pd    0.00196   -0.00569    0.23378
 23 Pd    0.12038    0.10997   -0.09631
 24 Pd   -0.10669    0.23587   -0.24075
 25 Pd    0.26997   -0.00009   -0.01426
 26 Pd   -0.15752    0.00293   -0.15088
 27 Au    0.20347    0.14689    0.09095
 28 Pd   -0.11027    0.00606    0.19999
 29 Pd    0.15492   -0.12981    0.00860
 30 Pd    0.13373   -0.03039   -0.10133
 31 Pd   -0.00446   -0.11213    0.10577
 32 Pd   -0.01026    0.00173   -0.03776
 33 Au    0.17072   -0.16739   -0.12873
 34 Pd   -0.12033   -0.22936   -0.20333
 35 Pd   -0.02094    0.00889   -0.01367
 36 Pd   -0.43500   -0.00230    0.14642
 37 Pd    0.15032   -0.07568    0.10275
 38 Pd   -0.12029   -0.01298    0.29873
 39 Pd    0.12072    0.12229    0.09283
 40 Pd   -0.14868    0.02594   -0.11230

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.974720    0.011736    9.992844    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993828    2.018681   10.010963    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976554    2.017761   11.972078    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.010530    0.033841   11.971657    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.953534    0.035419   14.010164    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008658    2.032400   13.997244    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971208    2.014902   16.046735    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.011075   -0.000235   16.057435    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.971979    0.013327   18.026861    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981992    2.006150   18.044901    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989353    3.998835   10.006427    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994514    6.003978    9.984458    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.970285    5.998563   11.954277    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005279    3.986231   11.978701    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.989827    3.975410   14.011016    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.035735    5.989620   14.026059    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.967817    6.002040   16.063092    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005865    4.010210   16.031323    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.978050    3.998499   18.034912    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.007313    6.015056   18.044634    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993440    4.011564   19.968898    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.011841    0.010908    9.997050    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982958    2.004878   10.023378    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011142    2.016445   11.995817    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.972092    0.023587   11.981372    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.026101   -0.000009   14.009469    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.967010    2.005740   13.995807    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.019451    2.020136   16.025437    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971735    0.000606   16.036341    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.014596   -0.012981   18.022650    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.996135    2.002408   18.011656    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998657    3.999682   10.010577    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981736    6.016515    9.996224    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.016176    5.999604   11.992574    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.970729    3.987959   11.985114    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997010    4.011783   14.009528    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.939262    6.016112   14.025537    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.014136    6.008774   16.026617    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970733    4.009597   16.046215    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.011176    4.023124   18.031073    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.967894    6.018936   18.010560    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:18:30  -124.519530  -1.29
iter:   2 10:19:05  -118.974990  -1.65  -1.79
iter:   3 10:19:40  -117.361484  -2.40  -2.05
iter:   4 10:20:15  -117.117144  -2.80  -2.30
iter:   5 10:20:51  -118.257627  -2.86  -2.37
iter:   6 10:21:26  -116.780354  -3.06  -2.09
iter:   7 10:22:01  -116.749921  -3.57  -2.75
iter:   8 10:22:36  -116.738856c -3.98  -2.81
iter:   9 10:23:12  -116.730986c -4.23  -2.91
iter:  10 10:23:47  -116.727031c -4.46  -3.02
iter:  11 10:24:22  -116.736128c -4.41  -3.17
iter:  12 10:24:56  -116.727883c -5.03  -3.08
iter:  13 10:25:31  -116.726693c -5.26  -3.31
iter:  14 10:26:07  -116.726716c -5.16  -3.45
iter:  15 10:26:42  -116.725659c -5.30  -3.50
iter:  16 10:27:18  -116.725274c -5.30  -3.75
iter:  17 10:27:54  -116.725335c -6.09  -3.98
iter:  18 10:28:28  -116.725534c -6.33  -3.99
iter:  19 10:29:03  -116.725332c -6.30  -3.82
iter:  20 10:29:39  -116.725362c -6.52  -4.16c
iter:  21 10:30:15  -116.725389c -6.86  -4.29c
iter:  22 10:30:50  -116.725320c -6.88  -4.23c
iter:  23 10:31:24  -116.725301c -7.19  -4.55c
iter:  24 10:32:00  -116.725318c -7.34  -4.63c
iter:  25 10:32:35  -116.725317c -7.76c -4.75c

Converged after 25 iterations.

Dipole moment: (-2.313395, -5.094805, 0.027279) |e|*Ang

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

Kinetic:       -180.160878
Potential:      +13.011029
External:        +0.000000
XC:             +54.383438
Entropy (-ST):   -2.159412
Local:           -2.879200
--------------------------
Free energy:   -117.805023
Extrapolated:  -116.725317

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.30708    1.36826
  0   304     -0.29526    1.31609
  0   305     -0.26744    1.18599
  0   306     -0.24580    1.07985

  1   303     -0.29819    1.32920
  1   304     -0.29102    1.29690
  1   305     -0.24601    1.08086
  1   306     -0.24202    1.06101


Fermi level: -0.22980

No gap

Forces in eV/Ang:
  0 Pd   -0.06538    0.07414   -0.10337
  1 Pd    0.02326    0.09810   -0.10975
  2 Pd   -0.01351    0.00421   -0.10997
  3 Au   -0.04649   -0.10291    0.06174
  4 Au    0.11535   -0.11713   -0.01292
  5 Pd    0.09144   -0.06525    0.04078
  6 Pd    0.01077   -0.00226    0.08942
  7 Au   -0.05094    0.01304   -0.01972
  8 Pd   -0.09519    0.06831    0.09963
  9 Pd   -0.00500   -0.08244    0.08629
 10 Pd   -0.00578   -0.10917   -0.12083
 11 Pd    0.05331   -0.04509   -0.08363
 12 Au    0.04713    0.05260    0.15612
 13 Pd    0.00011    0.01865   -0.08249
 14 Au   -0.05806    0.11436    0.00475
 15 Pd   -0.09002    0.06582   -0.01747
 16 Au    0.05577    0.00815   -0.06363
 17 Pd    0.00802   -0.01465    0.15621
 18 Pd   -0.13313   -0.07320    0.12384
 19 Pd    0.07498    0.08397    0.10251
 20 Au    0.00708    0.00140   -0.21324
 21 Pd    0.08370    0.04156   -0.10181
 22 Pd   -0.02588    0.01153   -0.03964
 23 Pd    0.03760    0.02804   -0.01813
 24 Pd   -0.00920   -0.00867   -0.09692
 25 Pd   -0.03493    0.04118   -0.01091
 26 Pd   -0.11153    0.08284   -0.02527
 27 Au   -0.03857    0.01356    0.07886
 28 Pd   -0.01047    0.01113    0.05748
 29 Pd    0.11803   -0.03549    0.10709
 30 Pd    0.03707   -0.02356    0.09315
 31 Pd    0.01272   -0.07123   -0.08240
 32 Pd   -0.06697   -0.00645   -0.15116
 33 Au   -0.04233    0.03584   -0.11967
 34 Pd    0.00124   -0.02660   -0.01511
 35 Pd    0.04501   -0.04450    0.00244
 36 Pd    0.07684   -0.06868    0.01633
 37 Pd    0.00239   -0.02450    0.09707
 38 Pd    0.00293   -0.00566    0.06605
 39 Pd    0.13357    0.03733    0.10276
 40 Pd   -0.12722    0.02155    0.10818

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.965717    0.021352    9.980976    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.996258    2.031020   10.001461    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.973212    2.020253   11.955150    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.008547    0.028867   11.972389    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.959653    0.029240   14.008708    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.020605    2.030164   13.999176    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.969481    2.016248   16.061044    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.008725    0.001072   16.062261    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.959439    0.022605   18.037996    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979527    1.997754   18.057671    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988947    3.985548    9.995024    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000163    5.997256    9.973226    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.972159    6.001024   11.961851    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.007232    3.984037   11.965716    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.984102    3.981292   14.011526    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.033468    5.991954   14.026787    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.970169    6.000493   16.064330    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.008732    4.008583   16.049955    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.962607    3.988871   18.049890    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.017336    6.023512   18.059034    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994135    4.011820   19.937136    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.022611    0.017021    9.986046    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.980318    2.005974   10.023189    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.017035    2.021177   11.992336    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.969361    0.026632   11.967344    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.027003    0.004242   14.008104    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.952863    2.014343   13.990677    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.018866    2.023989   16.035098    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.968812    0.001856   16.045616    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.029371   -0.018814   18.033852    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.002196    1.999468   18.019582    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999896    3.990455   10.003835    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974650    6.015878    9.979986    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.014657    6.000509   11.978068    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.968848    3.981382   11.980158    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.001308    4.007337   14.009552    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.939931    6.008983   14.029668    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.016894    6.004980   16.038356    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969026    4.008796   16.058025    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.026984    4.029022   18.043234    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.952275    6.021595   18.019855    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:33:28  -118.757075  -2.09
iter:   2 10:34:04  -118.792831  -2.03  -2.05
iter:   3 10:34:39  -120.086161  -2.40  -2.13
iter:   4 10:35:19  -116.843572  -2.97  -1.97
iter:   5 10:36:04  -116.787451  -4.04  -2.75
iter:   6 10:36:52  -116.783600c -4.05  -2.97
iter:   7 10:37:38  -116.773767c -4.72  -2.95
iter:   8 10:38:24  -116.768997c -4.44  -3.15
iter:   9 10:39:11  -116.767617c -4.85  -3.30
iter:  10 10:39:59  -116.767444c -5.35  -3.43
iter:  11 10:40:46  -116.767482c -5.21  -3.51
iter:  12 10:41:32  -116.767320c -5.77  -3.66
iter:  13 10:42:18  -116.767278c -5.99  -3.77
iter:  14 10:43:05  -116.767113c -5.79  -3.82
iter:  15 10:43:51  -116.767091c -6.10  -4.06c
iter:  16 10:44:38  -116.767122c -6.69  -4.21c
iter:  17 10:45:24  -116.767071c -6.98  -4.17c
iter:  18 10:46:11  -116.767020c -6.82  -4.31c
iter:  19 10:46:53  -116.767019c -7.27  -4.44c
iter:  20 10:47:36  -116.766967c -7.07  -4.44c
iter:  21 10:48:20  -116.766960c -7.62c -4.58c

Converged after 21 iterations.

Dipole moment: (-2.253709, -5.907153, 0.024782) |e|*Ang

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

Kinetic:       -183.648211
Potential:      +15.871217
External:        +0.000000
XC:             +55.012514
Entropy (-ST):   -2.161098
Local:           -2.921930
--------------------------
Free energy:   -117.847509
Extrapolated:  -116.766960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.30911    1.36901
  0   304     -0.29686    1.31494
  0   305     -0.26851    1.18220
  0   306     -0.24820    1.08252

  1   303     -0.30318    1.34313
  1   304     -0.29152    1.29070
  1   305     -0.25122    1.09749
  1   306     -0.24503    1.06675


Fermi level: -0.23166

No gap

Forces in eV/Ang:
  0 Pd   -0.00472    0.00135   -0.05767
  1 Pd    0.03941   -0.00942   -0.07854
  2 Pd    0.04126   -0.02879    0.05180
  3 Au   -0.01500   -0.02559   -0.05444
  4 Au   -0.00061    0.02344    0.00834
  5 Pd   -0.03278   -0.00964    0.02418
  6 Pd    0.02329   -0.00887   -0.05591
  7 Au   -0.01409    0.00060    0.01822
  8 Pd   -0.04368   -0.01642    0.06597
  9 Pd    0.02997   -0.11904    0.02144
 10 Pd   -0.02637    0.00983   -0.08186
 11 Pd   -0.00448   -0.00359   -0.04747
 12 Au   -0.00418    0.00911   -0.02940
 13 Pd   -0.03264    0.03925    0.02101
 14 Au    0.03097   -0.01606    0.01670
 15 Pd   -0.01231    0.00473   -0.00214
 16 Au    0.03900    0.01092    0.05888
 17 Pd   -0.02942    0.00384    0.09344
 18 Pd   -0.11585    0.01496    0.05028
 19 Pd    0.00682    0.12384    0.00754
 20 Au    0.00939   -0.00098   -0.02608
 21 Pd   -0.00363    0.03997   -0.07308
 22 Pd   -0.03430    0.02455   -0.10926
 23 Pd   -0.05940   -0.03878   -0.03611
 24 Pd    0.03047   -0.06216    0.01324
 25 Pd   -0.01506   -0.02840    0.00232
 26 Pd    0.05165   -0.02029    0.02803
 27 Au   -0.04275   -0.02970    0.10567
 28 Pd    0.02888    0.00701   -0.04655
 29 Pd    0.03510    0.02147    0.08117
 30 Pd   -0.02700   -0.01415    0.11264
 31 Pd    0.02871   -0.03579   -0.10189
 32 Pd    0.01097   -0.03272   -0.07858
 33 Au   -0.01090    0.02263   -0.02131
 34 Pd    0.03701    0.08827   -0.03107
 35 Pd   -0.02662    0.04809    0.00378
 36 Pd    0.02106    0.00150   -0.02426
 37 Pd   -0.04621    0.01100   -0.00196
 38 Pd    0.03782   -0.00081    0.01958
 39 Pd    0.10533   -0.01806    0.07562
 40 Pd    0.00037    0.01308    0.09603

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.960261    0.026568    9.967789    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002406    2.036197    9.987656    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976317    2.018379   11.952201    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.006610    0.025092   11.964020    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.960574    0.031237   14.009062    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.022720    2.029320   14.002428    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.970760    2.016234   16.062107    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.006762    0.001739   16.068961    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.947248    0.025486   18.051792    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981597    1.978762   18.067495    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985463    3.980049    9.979683    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002238    5.993055    9.961193    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.971549    6.002385   11.958911    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004584    3.986733   11.961008    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.985496    3.980094   14.013895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.033063    5.992230   14.027646    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.975150    6.000422   16.074852    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006946    4.008287   16.071222    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.940207    3.985692   18.063881    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.023537    6.043112   18.067825    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.995639    4.011848   19.916125    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.027776    0.025500    9.971515    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974744    2.009576   10.010413    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.012816    2.018994   11.985628    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971423    0.021354   11.961306    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.026917    0.002582   14.007697    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.952099    2.015737   13.991093    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.014220    2.022752   16.053484    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970565    0.003357   16.045009    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.041458   -0.019447   18.049394    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.002250    1.996152   18.037047    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.004099    3.981058    9.988308    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.972730    6.011426    9.962301    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.013464    6.002930   11.967997    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.972063    3.988392   11.972851    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999787    4.011460   14.009972    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.940639    6.005878   14.029250    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.013066    6.004237   16.044052    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.972426    4.008256   16.067525    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.048314    4.030080   18.058953    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.944348    6.024621   18.035778    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:49:26  -118.803129  -2.15
iter:   2 10:50:08  -127.572533  -1.84  -2.05
iter:   3 10:50:52  -118.265776  -2.18  -1.77
iter:   4 10:51:35  -116.984514  -2.93  -2.20
iter:   5 10:52:18  -116.824727  -3.54  -2.59
iter:   6 10:53:01  -116.808267c -4.39  -2.85
iter:   7 10:53:45  -116.801803c -4.49  -3.08
iter:   8 10:54:28  -116.797378c -4.45  -3.20
iter:   9 10:55:12  -116.796065c -5.15  -3.36
iter:  10 10:55:54  -116.795763c -5.50  -3.49
iter:  11 10:56:39  -116.795845c -5.47  -3.60
iter:  12 10:57:21  -116.795666c -5.72  -3.74
iter:  13 10:58:03  -116.795441c -6.15  -3.80
iter:  14 10:58:47  -116.795471c -6.11  -3.98
iter:  15 10:59:50  -116.795279c -6.17  -3.93
iter:  16 11:00:32  -116.795241c -6.73  -4.21c
iter:  17 11:01:16  -116.795166c -6.79  -4.25c
iter:  18 11:02:03  -116.795137c -7.11  -4.44c
iter:  19 11:03:00  -116.795116c -7.00  -4.53c
iter:  20 11:03:44  -116.795116c -7.60c -4.65c

Converged after 20 iterations.

Dipole moment: (-2.049545, -6.323548, 0.018427) |e|*Ang

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

Kinetic:       -189.260143
Potential:      +20.544837
External:        +0.000000
XC:             +55.930804
Entropy (-ST):   -2.161273
Local:           -2.929979
--------------------------
Free energy:   -117.875753
Extrapolated:  -116.795116

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.31501    1.37393
  0   304     -0.29985    1.30699
  0   305     -0.27327    1.18223
  0   306     -0.25423    1.08887

  1   303     -0.31165    1.35939
  1   304     -0.29282    1.27478
  1   305     -0.25976    1.11622
  1   306     -0.25277    1.08161


Fermi level: -0.23641

No gap

Forces in eV/Ang:
  0 Pd    0.01056   -0.01226   -0.02302
  1 Pd    0.00490   -0.03063   -0.03800
  2 Pd    0.01546   -0.00815    0.01989
  3 Au   -0.00565    0.00278   -0.06822
  4 Au   -0.00480    0.00305    0.00598
  5 Pd   -0.01173    0.00541    0.01767
  6 Pd    0.00868   -0.00448   -0.00172
  7 Au    0.00177   -0.00545   -0.00021
  8 Pd   -0.02434   -0.02998    0.03546
  9 Pd   -0.00122   -0.06026    0.02704
 10 Pd   -0.00999    0.02659   -0.03127
 11 Pd   -0.01610    0.00170   -0.02340
 12 Au    0.00176   -0.00462   -0.08083
 13 Pd   -0.01640    0.02203    0.00603
 14 Au    0.03776   -0.00417    0.02032
 15 Pd   -0.01169   -0.00316    0.00720
 16 Au   -0.01216    0.00801    0.05933
 17 Pd   -0.01822    0.00242    0.07474
 18 Pd   -0.03389    0.02147    0.02524
 19 Pd   -0.00587    0.06195    0.01306
 20 Au    0.00032    0.00113    0.02688
 21 Pd   -0.02118    0.00418   -0.03850
 22 Pd    0.00167    0.01171   -0.05426
 23 Pd   -0.01859   -0.01515    0.00217
 24 Pd    0.01409   -0.01911    0.00509
 25 Pd   -0.01226   -0.00903    0.00918
 26 Pd    0.00754   -0.00925    0.01908
 27 Au    0.01198   -0.00321    0.01563
 28 Pd    0.01095   -0.00931   -0.02102
 29 Pd    0.01049    0.02531    0.05059
 30 Pd   -0.02645   -0.02532    0.07316
 31 Pd    0.01040    0.01189   -0.05110
 32 Pd    0.02040   -0.01665   -0.03615
 33 Au   -0.00009   -0.00043   -0.02455
 34 Pd    0.01059    0.02684   -0.01558
 35 Pd   -0.02058   -0.00009    0.02431
 36 Pd    0.01471    0.01349   -0.00199
 37 Pd   -0.00667    0.01324    0.00037
 38 Pd    0.00518   -0.00074   -0.02022
 39 Pd    0.03266   -0.01848    0.04263
 40 Pd    0.05012    0.02717    0.04717

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.957367    0.029274    9.956084    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005838    2.036669    9.974237    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.978627    2.017411   11.948819    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.004678    0.023327   11.949737    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.961508    0.030864   14.009704    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.025389    2.029648   14.006815    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971820    2.016033   16.067131    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.005971    0.001427   16.073026    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.935273    0.024410   18.065524    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981054    1.960243   18.079397    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.982623    3.978510    9.966279    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001942    5.989776    9.949851    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.972016    6.002545   11.946046    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.001805    3.990221   11.956109    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.990501    3.980419   14.018207    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.030824    5.992149   14.029565    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.975032    6.001064   16.089075    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004415    4.008080   16.096363    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.922743    3.985137   18.077279    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.027775    6.062109   18.077568    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.996358    4.012140   19.903483    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.029338    0.030828    9.957121    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.972533    2.012971    9.997694    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.010466    2.017446   11.982762    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.973401    0.017852   11.955558    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.025478    0.001918   14.008676    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.948407    2.017337   13.992599    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.014970    2.023279   16.064799    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971852    0.002632   16.044511    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.051760   -0.017390   18.066171    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.999907    1.989894   18.057019    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.007498    3.977181    9.973034    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973338    6.007081    9.945686    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.012847    6.003631   11.956031    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.974042    3.992597   11.966175    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997193    4.011257   14.014207    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.942951    6.004961   14.030313    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.011892    6.004943   16.049701    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.973599    4.007696   16.071105    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.065396    4.029318   18.074857    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.945293    6.031011   18.051311    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:04:40  -118.534680  -2.18
iter:   2 11:05:14  -118.067554  -2.05  -2.06
iter:   3 11:05:50  -118.386193  -2.73  -2.27
iter:   4 11:06:26  -116.868360  -3.25  -2.10
iter:   5 11:07:00  -116.820598  -4.30  -2.75
iter:   6 11:07:35  -116.815964c -4.36  -3.04
iter:   7 11:08:10  -116.811424c -4.76  -3.07
iter:   8 11:08:46  -116.808471c -4.58  -3.23
iter:   9 11:09:22  -116.807894c -5.06  -3.41
iter:  10 11:09:57  -116.808171c -5.52  -3.54
iter:  11 11:10:31  -116.807866c -5.37  -3.56
iter:  12 11:11:06  -116.807550c -6.01  -3.78
iter:  13 11:11:42  -116.807315c -5.75  -3.87
iter:  14 11:12:16  -116.807241c -6.36  -4.11c
iter:  15 11:12:50  -116.807233c -6.39  -4.18c
iter:  16 11:13:23  -116.807277c -6.98  -4.36c
iter:  17 11:13:54  -116.807239c -7.11  -4.23c
iter:  18 11:14:28  -116.807247c -7.13  -4.51c
iter:  19 11:14:58  -116.807249c -7.26  -4.62c
iter:  20 11:15:31  -116.807249c -7.89c -4.69c

Converged after 20 iterations.

Dipole moment: (-1.770732, -6.392087, 0.014069) |e|*Ang

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

Kinetic:       -194.690157
Potential:      +25.075465
External:        +0.000000
XC:             +56.841965
Entropy (-ST):   -2.161310
Local:           -2.953867
--------------------------
Free energy:   -117.887904
Extrapolated:  -116.807249

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32246    1.38201
  0   304     -0.30342    1.29790
  0   305     -0.27939    1.18492
  0   306     -0.26131    1.09639

  1   303     -0.32025    1.37255
  1   304     -0.29435    1.25605
  1   305     -0.26876    1.13315
  1   306     -0.26118    1.09575


Fermi level: -0.24197

No gap

Forces in eV/Ang:
  0 Pd    0.00719   -0.00856   -0.01647
  1 Pd   -0.01060   -0.01475   -0.00855
  2 Pd   -0.00493    0.00951    0.01331
  3 Au    0.00769    0.01697   -0.01315
  4 Au   -0.00119    0.00102   -0.01608
  5 Pd   -0.01603    0.00177   -0.00260
  6 Pd   -0.01314   -0.00792    0.02211
  7 Au    0.01305    0.00193   -0.00188
  8 Pd    0.00962   -0.02070    0.00995
  9 Pd   -0.00964   -0.01085    0.01923
 10 Pd    0.00536    0.01276   -0.00890
 11 Pd   -0.00972    0.00038   -0.02989
 12 Au   -0.00697   -0.00881   -0.03439
 13 Pd    0.00934   -0.01130   -0.00259
 14 Au    0.01780    0.00280    0.00275
 15 Pd    0.00183   -0.00603   -0.00053
 16 Au   -0.01184   -0.00245    0.01640
 17 Pd    0.00062    0.00551    0.03616
 18 Pd    0.01529    0.01013    0.00804
 19 Pd   -0.00539    0.00504    0.02055
 20 Au   -0.00635    0.00390    0.04962
 21 Pd   -0.01277   -0.01245   -0.01164
 22 Pd    0.01439   -0.00314   -0.00593
 23 Pd    0.00011    0.00557   -0.00351
 24 Pd   -0.00353    0.00999    0.00067
 25 Pd   -0.01282   -0.01603   -0.01451
 26 Pd    0.02946   -0.01024   -0.00550
 27 Au    0.01063   -0.00537    0.00068
 28 Pd   -0.00538    0.00317   -0.00478
 29 Pd   -0.01706    0.02204    0.00365
 30 Pd   -0.01497   -0.01041    0.01605
 31 Pd   -0.00846    0.02125   -0.00806
 32 Pd    0.01177    0.00204   -0.01311
 33 Au    0.00950   -0.01057    0.01798
 34 Pd   -0.00335   -0.01034    0.01233
 35 Pd   -0.02068    0.01848    0.00323
 36 Pd   -0.00091    0.00736   -0.02203
 37 Pd    0.01212    0.00424    0.01126
 38 Pd   -0.00289    0.00179   -0.01111
 39 Pd   -0.01369   -0.00696    0.00279
 40 Pd    0.03996    0.00940    0.01306

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.957455    0.029042    9.951998    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005279    2.035555    9.970778    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.978377    2.018340   11.949468    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.005044    0.024453   11.946640    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.962093    0.030389   14.007872    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.024278    2.029522   14.007333    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.970543    2.015060   16.070648    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.007074    0.001688   16.073286    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.934258    0.022231   18.069101    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979929    1.955920   18.083630    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.982787    3.979207    9.962705    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001068    5.989148    9.944389    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.971497    6.001850   11.941254    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.002462    3.989535   11.954796    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.992936    3.981339   14.019123    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.030264    5.991799   14.029644    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.974065    6.000923   16.092558    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004147    4.008622   16.104760    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.921288    3.985867   18.080690    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.028118    6.065839   18.081741    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.995779    4.012631   19.906369    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.028519    0.030399    9.953236    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.973679    2.013158    9.994932    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.010230    2.017950   11.981783    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.973263    0.018365   11.954418    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.023604    0.000122   14.007057    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.950898    2.016745   13.992074    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.015958    2.022716   16.067028    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971405    0.002998   16.044093    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.051812   -0.014735   18.069469    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.998028    1.987758   18.062148    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.007088    3.978649    9.969489    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974432    6.006656    9.941067    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.013618    6.002748   11.955924    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.974004    3.992014   11.966597    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.994653    4.013278   14.015112    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.943578    6.005321   14.027918    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.013035    6.005409   16.052234    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.973530    4.007800   16.070714    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.066962    4.028586   18.077918    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.949303    6.033031   18.055592    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:16:22  -116.926291  -3.32
iter:   2 11:16:54  -116.978483  -3.16  -2.63
iter:   3 11:17:27  -117.088312c -3.61  -2.66
iter:   4 11:17:59  -116.811872c -4.15  -2.48
iter:   5 11:18:32  -116.810609c -5.23  -3.45
iter:   6 11:19:05  -116.809634c -5.30  -3.59
iter:   7 11:19:38  -116.809374c -5.76  -3.80
iter:   8 11:20:11  -116.809387c -6.23  -3.95
iter:   9 11:20:44  -116.809496c -6.39  -4.06c
iter:  10 11:21:17  -116.809342c -6.46  -4.07c
iter:  11 11:21:49  -116.809322c -6.80  -4.27c
iter:  12 11:22:22  -116.809303c -7.25  -4.48c
iter:  13 11:22:56  -116.809300c -7.00  -4.52c
iter:  14 11:23:28  -116.809294c -7.45c -4.72c

Converged after 14 iterations.

Dipole moment: (-1.702792, -6.385209, 0.014474) |e|*Ang

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

Kinetic:       -196.730706
Potential:      +26.811047
External:        +0.000000
XC:             +57.141941
Entropy (-ST):   -2.161713
Local:           -2.950719
--------------------------
Free energy:   -117.890151
Extrapolated:  -116.809294

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32509    1.38538
  0   304     -0.30557    1.29932
  0   305     -0.28157    1.18656
  0   306     -0.26336    1.09740

  1   303     -0.32259    1.37469
  1   304     -0.29495    1.25025
  1   305     -0.27133    1.13672
  1   306     -0.26366    1.09889


Fermi level: -0.24382

No gap

Forces in eV/Ang:
  0 Pd    0.00531   -0.00257   -0.01522
  1 Pd   -0.00910   -0.00588   -0.01263
  2 Pd   -0.00010    0.00605   -0.00685
  3 Au    0.00195    0.00130   -0.00925
  4 Au    0.00307   -0.00877   -0.00413
  5 Pd   -0.00349    0.00303    0.00649
  6 Pd   -0.00643   -0.00604    0.01418
  7 Au   -0.00044   -0.00406   -0.00260
  8 Pd    0.01344   -0.01034    0.00646
  9 Pd   -0.00815    0.00195    0.01952
 10 Pd    0.00367    0.00247   -0.01225
 11 Pd   -0.00145    0.00256   -0.02145
 12 Au    0.00307   -0.00277   -0.01619
 13 Pd    0.00422   -0.00549   -0.01037
 14 Au    0.01009    0.00530    0.00823
 15 Pd   -0.00567    0.00014    0.00354
 16 Au   -0.00053    0.00456   -0.00758
 17 Pd    0.00256    0.00014    0.01132
 18 Pd    0.01024    0.00043    0.00718
 19 Pd   -0.00170   -0.00010    0.01787
 20 Au   -0.00344    0.00143    0.03070
 21 Pd   -0.00555   -0.01176   -0.00977
 22 Pd    0.00771   -0.00102   -0.00660
 23 Pd    0.00401    0.00596   -0.00630
 24 Pd   -0.00383    0.00680   -0.01110
 25 Pd   -0.00253    0.00110   -0.00558
 26 Pd    0.00389   -0.00385    0.00216
 27 Au    0.00227    0.00570   -0.02032
 28 Pd   -0.00120   -0.00337   -0.00541
 29 Pd   -0.01285    0.00545    0.00320
 30 Pd   -0.00327    0.00010    0.00955
 31 Pd   -0.00391    0.01295   -0.00792
 32 Pd    0.00143    0.00206   -0.01131
 33 Au   -0.00094   -0.00294   -0.00593
 34 Pd   -0.00331   -0.00884   -0.00099
 35 Pd   -0.00812   -0.00502    0.01229
 36 Pd    0.00457    0.00581   -0.00664
 37 Pd    0.01103    0.00394    0.01263
 38 Pd   -0.00319    0.00051    0.00084
 39 Pd   -0.01097    0.00118    0.00313
 40 Pd    0.01303    0.00179    0.00986

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.957539    0.028821    9.948109    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.004748    2.034494    9.967487    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.978140    2.019224   11.950086    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.005393    0.025525   11.943693    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.962651    0.029938   14.006128    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.023219    2.029402   14.007825    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.969328    2.014135   16.073996    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.008123    0.001937   16.073533    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.933292    0.020156   18.072505    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.978858    1.951806   18.087659    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.982943    3.979871    9.959303    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000236    5.988551    9.939192    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.971004    6.001190   11.936694    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.003087    3.988882   11.953547    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.995253    3.982213   14.019994    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.029731    5.991466   14.029719    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.973145    6.000789   16.095873    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.003892    4.009138   16.112751    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.919903    3.986562   18.083935    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.028445    6.069389   18.085713    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.995228    4.013099   19.909115    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.027740    0.029992    9.949539    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974770    2.013335    9.992304    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.010005    2.018430   11.980852    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.973133    0.018853   11.953333    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.021820   -0.001587   14.005516    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.953269    2.016181   13.991575    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.016897    2.022180   16.069150    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970980    0.003346   16.043694    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.051863   -0.012208   18.072608    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.996240    1.985725   18.067029    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.006699    3.980045    9.966116    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.975472    6.006251    9.936671    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.014352    6.001908   11.955822    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.973969    3.991459   11.966998    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.992236    4.015202   14.015974    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.944175    6.005664   14.025638    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.014123    6.005851   16.054645    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.973465    4.007900   16.070342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.068453    4.027890   18.080831    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.953120    6.034954   18.059665    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:24:18  -116.951032  -3.37
iter:   2 11:24:52  -118.458957  -2.92  -2.63
iter:   3 11:25:25  -116.930649  -3.20  -2.13
iter:   4 11:25:59  -116.813759  -4.06  -2.72
iter:   5 11:26:32  -116.811571c -4.80  -3.43
iter:   6 11:27:06  -116.810336c -5.37  -3.53
iter:   7 11:27:40  -116.809893c -5.63  -3.80
iter:   8 11:28:14  -116.809836c -6.19  -3.93
iter:   9 11:28:48  -116.809867c -6.24  -4.03c
iter:  10 11:29:21  -116.810018c -6.46  -4.12c
iter:  11 11:29:56  -116.809713c -6.71  -3.96
iter:  12 11:30:30  -116.809707c -7.17  -4.43c
iter:  13 11:31:04  -116.809691c -7.08  -4.46c
iter:  14 11:31:38  -116.809710c -7.25  -4.68c
iter:  15 11:32:12  -116.809714c -7.75c -4.79c

Converged after 15 iterations.

Dipole moment: (-1.638397, -6.378370, 0.013083) |e|*Ang

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

Kinetic:       -198.130066
Potential:      +27.971290
External:        +0.000000
XC:             +57.386708
Entropy (-ST):   -2.162065
Local:           -2.956613
--------------------------
Free energy:   -117.890746
Extrapolated:  -116.809714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.32702    1.38833
  0   304     -0.30730    1.30156
  0   305     -0.28319    1.18840
  0   306     -0.26461    1.09749

  1   303     -0.32426    1.37656
  1   304     -0.29531    1.24615
  1   305     -0.27325    1.14006
  1   306     -0.26541    1.10143


Fermi level: -0.24505

No gap

Forces in eV/Ang:
  0 Pd    0.00431    0.00205   -0.00390
  1 Pd   -0.00959    0.00300   -0.00559
  2 Pd    0.00364    0.00399   -0.02341
  3 Au   -0.00247   -0.01183   -0.00692
  4 Au    0.00633   -0.01596    0.00696
  5 Pd    0.00546    0.00574    0.01385
  6 Pd   -0.00199   -0.00261    0.00957
  7 Au   -0.01143   -0.00896    0.00059
  8 Pd    0.01633   -0.00049    0.00179
  9 Pd   -0.00667    0.01677    0.02170
 10 Pd    0.00396   -0.00688   -0.00379
 11 Pd    0.00605    0.00502   -0.00400
 12 Au    0.01123    0.00139   -0.00159
 13 Pd   -0.00012   -0.00127   -0.01656
 14 Au    0.00346    0.00594    0.01470
 15 Pd   -0.01052    0.00356    0.00799
 16 Au    0.00858    0.00978   -0.02523
 17 Pd    0.00402   -0.00516   -0.01041
 18 Pd    0.00982   -0.00805    0.00849
 19 Pd   -0.00036   -0.00823    0.01888
 20 Au   -0.00137   -0.00093    0.01637
 21 Pd    0.00083   -0.01378    0.00303
 22 Pd    0.00300    0.00034    0.00433
 23 Pd    0.00822    0.00628   -0.00736
 24 Pd   -0.00553    0.00486   -0.02022
 25 Pd    0.00841    0.01489    0.00239
 26 Pd   -0.01786    0.00241    0.00907
 27 Au   -0.00420    0.01505   -0.03395
 28 Pd    0.00140   -0.00819   -0.00077
 29 Pd   -0.00794   -0.00939    0.00019
 30 Pd    0.00827    0.00775   -0.00030
 31 Pd   -0.00109    0.00714    0.00349
 32 Pd   -0.00837    0.00342    0.00158
 33 Au   -0.00973    0.00351   -0.02826
 34 Pd   -0.00384   -0.00800   -0.01033
 35 Pd    0.00383   -0.02370    0.02000
 36 Pd    0.00718    0.00364    0.00818
 37 Pd    0.01085    0.00337    0.01495
 38 Pd   -0.00304   -0.00131    0.01190
 39 Pd   -0.01194    0.00808    0.00400
 40 Pd   -0.01171   -0.00324    0.00469

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.340    16.340   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     84.428    84.428   1.5% ||
Hamiltonian:                                14.422     0.064   0.0% |
 Atomic:                                     5.090     4.257   0.1% |
  XC Correction:                             0.833     0.833   0.0% |
 Calculate atomic Hamiltonians:              5.531     5.531   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 3.675     3.675   0.1% |
LCAO initialization:                        46.310     0.190   0.0% |
 LCAO eigensolver:                           3.413     0.001   0.0% |
  Calculate projections:                     0.017     0.017   0.0% |
  DenseAtomicCorrection:                     0.016     0.016   0.0% |
  Distribute overlap matrix:                 0.546     0.546   0.0% |
  Orbital Layouts:                           0.170     0.170   0.0% |
  Potential matrix:                          2.645     2.645   0.0% |
  Sum over cells:                            0.019     0.019   0.0% |
 LCAO to grid:                              41.738    41.738   0.7% |
 Set positions (LCAO WFS):                   0.969     0.474   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.351     0.351   0.0% |
  ST tci:                                    0.111     0.111   0.0% |
  mktci:                                     0.033     0.033   0.0% |
PWDescriptor:                                0.650     0.650   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                                5553.268   226.991   3.9% |-|
 Davidson:                                4657.518   904.724  15.7% |-----|
  Apply H:                                 435.872   424.987   7.4% |--|
   HMM T:                                   10.885    10.885   0.2% |
  Subspace diag:                           797.739     0.035   0.0% |
   calc_h_matrix:                          580.212   147.429   2.6% ||
    Apply H:                               432.782   421.046   7.3% |--|
     HMM T:                                 11.737    11.737   0.2% |
   diagonalize:                             15.016    15.016   0.3% |
   rotate_psi:                             202.476   202.476   3.5% ||
  calc. matrices:                         1736.352   872.552  15.2% |-----|
   Apply H:                                863.800   842.185  14.6% |-----|
    HMM T:                                  21.615    21.615   0.4% |
  diagonalize:                             418.538   418.538   7.3% |--|
  rotate_psi:                              364.293   364.293   6.3% |--|
 Density:                                  406.930     0.007   0.0% |
  Atomic density matrices:                   1.289     1.289   0.0% |
  Mix:                                     159.226   159.226   2.8% ||
  Multipole moments:                         0.100     0.100   0.0% |
  Pseudo density:                          246.309   246.303   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              242.645     1.472   0.0% |
  Atomic:                                   47.840    31.630   0.6% |
   XC Correction:                           16.209    16.209   0.3% |
  Calculate atomic Hamiltonians:           118.582   118.582   2.1% ||
  Communicate:                               0.046     0.046   0.0% |
  Poisson:                                   0.985     0.985   0.0% |
  XC 3D grid:                               73.721    73.721   1.3% ||
 Orthonormalize:                            19.184     0.003   0.0% |
  calc_s_matrix:                             3.442     3.442   0.1% |
  inverse-cholesky:                          0.431     0.431   0.0% |
  projections:                              10.274    10.274   0.2% |
  rotate_psi_s:                              5.035     5.035   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      35.055    35.055   0.6% |
-------------------------------------------------------------------
Total:                                              5750.515 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 11:32:23 2023
