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

User:   lacmarco@node436.cluster
Date:   Mon Mar 27 10:04:05 2023
Arch:   x86_64
Pid:    552
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 181.92 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     Pd Pd     Pd  |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Au     Pd Au     Au  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 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 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 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 10:06:46  -151.848704
iter:   2 10:07:47  -141.297116  -1.30  -1.20
iter:   3 10:08:48  -140.294257  -1.44  -1.28
iter:   4 10:09:49  -174.238358  -0.83  -1.30
iter:   5 10:10:49  -137.529109  -0.68  -1.25
iter:   6 10:11:50  -123.040172  -1.67  -1.69
iter:   7 10:12:51  -119.159143  -1.93  -1.79
iter:   8 10:13:52  -119.026516  -2.06  -1.85
iter:   9 10:14:52  -119.301339c -2.57  -1.92
iter:  10 10:15:54  -118.227980  -2.39  -1.92
iter:  11 10:16:56  -117.773083  -3.11  -2.14
iter:  12 10:17:58  -117.499156  -2.95  -2.20
iter:  13 10:18:59  -117.312878  -2.96  -2.31
iter:  14 10:19:59  -117.263542c -3.04  -2.47
iter:  15 10:21:01  -117.237785c -3.72  -2.63
iter:  16 10:22:01  -117.273580c -4.10  -2.70
iter:  17 10:23:02  -117.234277c -3.73  -2.65
iter:  18 10:24:02  -117.213012c -4.09  -2.78
iter:  19 10:25:03  -117.214228c -4.40  -3.05
iter:  20 10:26:04  -117.211448c -4.80  -3.15
iter:  21 10:27:05  -117.211779c -5.19  -3.30
iter:  22 10:28:07  -117.212094c -5.42  -3.38
iter:  23 10:29:08  -117.211796c -5.67  -3.38
iter:  24 10:30:12  -117.211115c -5.28  -3.50
iter:  25 10:31:16  -117.210878c -5.95  -3.65
iter:  26 10:32:18  -117.210533c -5.76  -3.77
iter:  27 10:33:20  -117.210396c -6.33  -3.99
iter:  28 10:34:23  -117.210510c -6.59  -4.17c
iter:  29 10:35:26  -117.210461c -7.17  -4.24c
iter:  30 10:36:29  -117.210526c -7.32  -4.34c
iter:  31 10:37:31  -117.210559c -7.24  -4.47c
iter:  32 10:38:33  -117.210550c -7.78c -4.57c

Converged after 32 iterations.

Dipole moment: (-3.262161, 0.021979, 0.035149) |e|*Ang

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

Kinetic:       -187.635269
Potential:      +18.231763
External:        +0.000000
XC:             +56.129398
Entropy (-ST):   -2.189580
Local:           -2.841651
--------------------------
Free energy:   -118.305340
Extrapolated:  -117.210550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35202    1.42392
  0   304     -0.31757    1.27312
  0   305     -0.30181    1.19876
  0   306     -0.26904    1.03757

  1   303     -0.32067    1.28739
  1   304     -0.29012    1.14201
  1   305     -0.25926    0.98869
  1   306     -0.25434    0.96407


Fermi level: -0.26153

No gap

Forces in eV/Ang:
  0 Au    0.00735   -0.00758   -0.32513
  1 Pd    0.09194   -0.03610    0.01132
  2 Pd   -0.11810    0.04972   -0.19566
  3 Pd    0.04620    0.13038   -0.24347
  4 Pd   -0.27853   -0.14539   -0.11218
  5 Au    0.00445   -0.00308    0.00200
  6 Pd   -0.17043    0.08588    0.27567
  7 Au   -0.22895    0.00264    0.37032
  8 Pd   -0.14530   -0.00409   -0.11797
  9 Pd   -0.07833    0.05363    0.17650
 10 Pd   -0.13361    0.00786    0.10477
 11 Pd   -0.03829    0.03725   -0.09113
 12 Pd   -0.24011   -0.04377   -0.06333
 13 Au   -0.16826   -0.18286   -0.49449
 14 Pd   -0.25758    0.13959    0.15880
 15 Au   -0.17040   -0.00169    0.18484
 16 Pd   -0.27949   -0.09269    0.16768
 17 Pd    0.00806   -0.00152    0.27870
 18 Pd   -0.13620    0.00804   -0.05764
 19 Pd   -0.08634   -0.05118    0.14913
 20 Au    0.00374   -0.00732   -0.57018
 21 Pd    0.00074    0.13226    0.10386
 22 Pd   -0.11231    0.10189    0.14597
 23 Pd    0.12235   -0.11760   -0.32368
 24 Pd   -0.04025    0.00465   -0.10552
 25 Pd    0.27766   -0.00800    0.00023
 26 Au   -0.00287   -0.00109   -0.00817
 27 Pd    0.16947    0.26416    0.17012
 28 Pd    0.14897   -0.11729    0.04589
 29 Au    0.20665    0.00698    0.46755
 30 Pd    0.08935    0.06143   -0.14835
 31 Pd    0.12661   -0.12033   -0.02882
 32 Pd    0.02193   -0.08676    0.05196
 33 Au    0.34288    0.16115   -0.29205
 34 Pd    0.12483   -0.01573   -0.18769
 35 Pd    0.25554    0.00660    0.22215
 36 Pd    0.13676    0.00806    0.13089
 37 Pd    0.28513   -0.27079    0.06649
 38 Pd    0.00172    0.11062    0.30361
 39 Pd    0.13575    0.00127   -0.06561
 40 Pd    0.08828   -0.05918   -0.18430

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988945   -0.000758    9.967487    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002850    2.001837   10.001132    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976399    2.010420   11.985882    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998277    0.013038   11.981100    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.960356   -0.014539   13.999676    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994102    2.005140   14.011094    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971166    2.014035   16.043909    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.970762    0.000264   16.053374    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.973679   -0.000409   18.009992    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985823    2.010810   18.039440    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.974848    4.011681   10.010477    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.989827    6.020067    9.990887    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.964198    6.011965   11.999115    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.976830    3.992608   11.955999    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.962451    4.024853   14.026775    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.976617    6.016174   14.029379    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.960260    6.007073   16.033111    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994463    4.010743   16.044212    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.974589    4.011699   18.016026    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985022    6.011224   18.036703    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994031    4.010163   19.970218    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999178    0.013226   10.010386    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.971531    2.015637   10.014597    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011339    1.993687   11.973080    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978737    0.000465   11.994895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.026870   -0.000800   14.010917    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982474    2.005338   14.010078    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.016051    2.031864   16.033354    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.997659   -0.011729   16.020931    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.019769    0.000698   18.068545    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.991697    2.011590   18.006954    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.011765    3.998862    9.997118    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.984955    6.007666   10.005196    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.033392    6.032457   11.976242    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.995244    4.009322   11.986678    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.024658    4.011555   14.033110    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996438    6.017148   14.023983    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.027617    5.989264   16.022991    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982933    4.021957   16.046703    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.012679    4.011021   18.015229    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.991589    6.010424   18.003359    ( 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 10:40:09  -125.354870  -1.43
iter:   2 10:41:15  -155.026981  -1.23  -1.79
iter:   3 10:42:20  -120.512500  -1.69  -1.44
iter:   4 10:43:26  -118.069415  -2.27  -2.02
iter:   5 10:44:30  -117.783671  -2.87  -2.30
iter:   6 10:45:36  -117.563741  -3.40  -2.35
iter:   7 10:46:41  -117.425159  -3.21  -2.54
iter:   8 10:47:46  -117.406720c -3.97  -2.79
iter:   9 10:48:51  -117.395701c -3.83  -2.89
iter:  10 10:49:57  -117.395243c -4.41  -3.05
iter:  11 10:51:03  -117.392482c -4.92  -3.11
iter:  12 10:52:09  -117.393729c -4.68  -3.20
iter:  13 10:53:14  -117.399752c -4.81  -3.28
iter:  14 10:54:20  -117.391973c -5.22  -3.13
iter:  15 10:55:25  -117.391525c -5.23  -3.48
iter:  16 10:56:30  -117.391206c -5.29  -3.63
iter:  17 10:57:36  -117.391153c -5.53  -3.74
iter:  18 10:58:41  -117.390665c -6.00  -3.79
iter:  19 10:59:46  -117.390478c -6.10  -4.09c
iter:  20 11:00:52  -117.390607c -6.64  -4.28c
iter:  21 11:01:58  -117.390454c -6.82  -4.16c
iter:  22 11:03:03  -117.390480c -7.00  -4.35c
iter:  23 11:04:08  -117.390530c -6.97  -4.47c
iter:  24 11:05:14  -117.390564c -7.42c -4.57c

Converged after 24 iterations.

Dipole moment: (-1.006118, 0.062927, 0.037293) |e|*Ang

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

Kinetic:       -188.616735
Potential:      +18.810966
External:        +0.000000
XC:             +56.381038
Entropy (-ST):   -2.205685
Local:           -2.862991
--------------------------
Free energy:   -118.493407
Extrapolated:  -117.390564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34753    1.40601
  0   304     -0.31644    1.26859
  0   305     -0.29565    1.16975
  0   306     -0.26790    1.03264

  1   303     -0.32687    1.31627
  1   304     -0.28794    1.13210
  1   305     -0.26338    1.01006
  1   306     -0.25071    0.94676


Fermi level: -0.26137

No gap

Forces in eV/Ang:
  0 Au   -0.03057   -0.00048   -0.22278
  1 Pd    0.02437   -0.07066   -0.13704
  2 Pd   -0.04858   -0.06682   -0.04311
  3 Pd   -0.04029   -0.03784   -0.01170
  4 Pd   -0.01674    0.01080   -0.06177
  5 Au   -0.01710    0.00162    0.03511
  6 Pd   -0.02712    0.04759    0.01615
  7 Au    0.10006    0.01189    0.11586
  8 Pd   -0.14223   -0.01274    0.04847
  9 Pd   -0.01187   -0.09091    0.07491
 10 Pd   -0.12878    0.01318   -0.08458
 11 Pd   -0.01701    0.03479   -0.03986
 12 Pd   -0.00440    0.03608   -0.04011
 13 Au    0.08603    0.10216    0.05188
 14 Pd   -0.02439   -0.01207    0.06766
 15 Au    0.07370   -0.03321   -0.07278
 16 Pd   -0.01761   -0.04628    0.09111
 17 Pd   -0.03089   -0.00990    0.09889
 18 Pd   -0.13240    0.01433    0.03069
 19 Pd   -0.01696    0.08924    0.02813
 20 Au    0.00879   -0.00282   -0.27220
 21 Pd    0.01983    0.07635   -0.07429
 22 Pd   -0.02469    0.02821   -0.01808
 23 Pd    0.02621    0.03940    0.00965
 24 Pd    0.09917    0.05035   -0.10832
 25 Pd   -0.02363   -0.04442    0.12155
 26 Au    0.03015    0.03719    0.00823
 27 Pd    0.00010   -0.05729    0.12041
 28 Pd   -0.04907    0.01634    0.04716
 29 Au    0.09617   -0.00357    0.19354
 30 Pd    0.03565    0.00284    0.00666
 31 Pd    0.08247   -0.04042   -0.07486
 32 Pd    0.06564   -0.02626   -0.12015
 33 Au   -0.10608   -0.10910    0.07642
 34 Pd   -0.01493   -0.02465    0.01510
 35 Pd   -0.00793    0.06710   -0.11683
 36 Pd   -0.00792   -0.03237    0.00191
 37 Pd   -0.01109    0.06323    0.07421
 38 Pd    0.04298   -0.03334    0.10343
 39 Pd    0.13527    0.00948    0.03408
 40 Pd    0.03362    0.00214    0.04641

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.985680   -0.000968    9.935915    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.007462    1.993200    9.986052    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.968545    2.003975   11.977045    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994724    0.011489   11.974791    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.952763   -0.016319   13.990470    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.992283    2.005257   14.015059    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.964634    2.021117   16.051376    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.977239    0.001647   16.073927    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.954802   -0.001917   18.012985    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982888    2.001754   18.051436    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.957714    4.013316   10.003178    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.987140    6.024720    9.984561    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.958774    6.015096   11.993332    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.982986    4.000266   11.951637    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.954433    4.026372   14.037597    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.981351    6.012428   14.025045    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.952550    5.999998   16.046736    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991178    4.009606   16.060987    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.956998    4.013465   18.018271    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981353    6.020144   18.042910    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.995090    4.009697   19.928090    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.001408    0.024474   10.004219    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.966465    2.020882   10.015576    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.016781    1.995673   11.967508    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.988991    0.006186   11.980624    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.029934   -0.005927   14.024503    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.985784    2.009471   14.010830    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.019543    2.030890   16.050303    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.995236   -0.012313   16.027143    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.034759    0.000442   18.099776    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.997516    2.013170   18.004650    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.023581    3.991873    9.988161    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.992740    6.002949    9.992839    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.028583    6.023577   11.978781    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.996141    4.006244   11.984510    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.029022    4.019187   14.024620    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.998363    6.013697   14.026886    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.032236    5.990765   16.032648    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.987771    4.020504   16.064498    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.030583    4.012107   18.017688    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.997160    6.009447   18.004758    ( 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 11:06:49  -121.026062  -2.06
iter:   2 11:07:54  -148.411401  -1.43  -1.94
iter:   3 11:08:58  -119.685863  -1.94  -1.50
iter:   4 11:10:03  -117.608708  -2.51  -2.15
iter:   5 11:11:08  -117.498049  -3.35  -2.64
iter:   6 11:12:13  -117.512388c -3.81  -2.77
iter:   7 11:13:19  -117.446894c -4.05  -2.74
iter:   8 11:14:24  -117.442607c -4.47  -3.06
iter:   9 11:15:24  -117.438098c -4.48  -3.12
iter:  10 11:16:23  -117.436408c -5.04  -3.29
iter:  11 11:17:22  -117.436146c -5.47  -3.40
iter:  12 11:18:21  -117.436819c -5.06  -3.46
iter:  13 11:19:21  -117.435636c -5.63  -3.47
iter:  14 11:20:20  -117.435747c -6.06  -3.76
iter:  15 11:21:19  -117.435239c -5.71  -3.71
iter:  16 11:22:18  -117.435200c -6.22  -3.98
iter:  17 11:23:16  -117.435151c -6.39  -4.17c
iter:  18 11:24:16  -117.435112c -6.66  -4.22c
iter:  19 11:25:16  -117.435050c -6.72  -4.39c
iter:  20 11:26:14  -117.435062c -7.11  -4.23c
iter:  21 11:27:13  -117.435002c -7.29  -4.56c
iter:  22 11:28:11  -117.435014c -7.63c -4.75c

Converged after 22 iterations.

Dipole moment: (-0.084643, -0.269832, 0.035608) |e|*Ang

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

Kinetic:       -191.977635
Potential:      +21.581548
External:        +0.000000
XC:             +56.932006
Entropy (-ST):   -2.207440
Local:           -2.867212
--------------------------
Free energy:   -118.538734
Extrapolated:  -117.435014

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35069    1.40770
  0   304     -0.31860    1.26588
  0   305     -0.29681    1.16204
  0   306     -0.27032    1.03101

  1   303     -0.33005    1.31822
  1   304     -0.29033    1.13032
  1   305     -0.26988    1.02881
  1   306     -0.24862    0.92269


Fermi level: -0.26412

No gap

Forces in eV/Ang:
  0 Au   -0.01014    0.01012   -0.15875
  1 Pd   -0.01228   -0.00253   -0.05494
  2 Pd    0.08246    0.00401   -0.03983
  3 Pd   -0.02171   -0.00709    0.00550
  4 Pd    0.07279   -0.00309    0.05174
  5 Au   -0.00128    0.00074    0.02152
  6 Pd    0.05896   -0.04794   -0.03163
  7 Au    0.02602   -0.00961   -0.00402
  8 Pd   -0.07405    0.00056    0.05238
  9 Pd   -0.01100   -0.12718    0.00603
 10 Pd   -0.02382   -0.00949   -0.04369
 11 Pd   -0.00193    0.01556   -0.02752
 12 Pd    0.03307    0.01028   -0.03715
 13 Au   -0.04188   -0.03885   -0.00775
 14 Pd    0.06723   -0.00939   -0.01354
 15 Au   -0.02266    0.02441    0.05230
 16 Pd    0.09467    0.05211   -0.02466
 17 Pd    0.02003    0.00049    0.03507
 18 Pd   -0.06685   -0.00074    0.07550
 19 Pd    0.00403    0.11605   -0.01670
 20 Au    0.00577    0.00770   -0.07886
 21 Pd    0.02660   -0.01201   -0.02943
 22 Pd    0.01089    0.00132   -0.08424
 23 Pd   -0.05040    0.00129    0.08854
 24 Pd   -0.02130   -0.03523   -0.05844
 25 Pd   -0.03030    0.00543    0.02943
 26 Au   -0.04050   -0.00395    0.03249
 27 Pd   -0.03660   -0.04249    0.02569
 28 Pd   -0.03937    0.02915    0.00051
 29 Au    0.05339   -0.00955    0.13587
 30 Pd    0.01054   -0.02524    0.08962
 31 Pd    0.02431    0.00665   -0.06470
 32 Pd   -0.01202    0.00427   -0.06839
 33 Au    0.01118    0.04256   -0.03682
 34 Pd   -0.00292    0.02008    0.03346
 35 Pd   -0.02704   -0.02708    0.01044
 36 Pd   -0.02145    0.00129   -0.01961
 37 Pd   -0.06000    0.04718    0.05816
 38 Pd   -0.04682   -0.03111   -0.04420
 39 Pd    0.08997    0.01562    0.03211
 40 Pd   -0.01015    0.02548    0.11948

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.982914    0.000194    9.898459    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.008653    1.988639    9.972069    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974779    2.001888   11.966407    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990606    0.010794   11.970852    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.956709   -0.018584   13.992139    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.991311    2.005385   14.019688    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.968052    2.018774   16.052691    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.981948    0.001056   16.085525    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.935466   -0.002567   18.020307    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979547    1.981475   18.059006    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.945781    4.012894    9.994907    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985379    6.029147    9.977425    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.958842    6.017555   11.985398    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.979175    3.997434   11.945068    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.957614    4.026856   14.041962    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.979364    6.013859   14.031164    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.959275    6.002837   16.051012    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992323    4.009134   16.075257    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.939254    4.014240   18.028683    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.979567    6.038934   18.044672    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.996352    4.010428   19.894378    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.005890    0.029042    9.998310    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.964740    2.024198   10.006147    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.013626    1.995909   11.974103    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.990657    0.004281   11.965719    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.029410   -0.007638   14.034573    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982033    2.010853   14.015332    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.017620    2.026828   16.062656    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.990086   -0.009644   16.030396    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.050068   -0.000864   18.135131    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.002203    2.011064   18.014149    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.033081    3.988655    9.975440    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.994921    6.000709    9.978655    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.030287    6.026172   11.973072    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.997072    4.007320   11.986503    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.029360    4.019233   14.023665    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997449    6.012334   14.026618    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.028627    5.995630   16.045114    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983936    4.016596   16.069134    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.051467    4.014642   18.022514    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.999041    6.011877   18.019576    ( 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 11:29:38  -119.860665  -2.21
iter:   2 11:30:37  -141.281394  -1.59  -2.02
iter:   3 11:31:36  -119.201453  -2.09  -1.56
iter:   4 11:32:37  -117.584977  -2.66  -2.21
iter:   5 11:33:36  -117.501835  -3.49  -2.71
iter:   6 11:34:36  -117.524640c -4.02  -2.87
iter:   7 11:35:37  -117.472933c -4.35  -2.79
iter:   8 11:36:38  -117.467821c -4.48  -3.14
iter:   9 11:37:38  -117.465639c -4.72  -3.25
iter:  10 11:38:37  -117.464502c -5.35  -3.38
iter:  11 11:39:36  -117.464091c -5.52  -3.48
iter:  12 11:40:35  -117.464051c -5.34  -3.62
iter:  13 11:41:34  -117.464225c -5.95  -3.75
iter:  14 11:42:33  -117.464066c -6.17  -3.87
iter:  15 11:43:32  -117.463792c -5.91  -3.81
iter:  16 11:44:31  -117.463756c -6.52  -4.02c
iter:  17 11:45:29  -117.463656c -6.41  -4.18c
iter:  18 11:46:27  -117.463535c -6.63  -4.25c
iter:  19 11:47:27  -117.463458c -6.74  -4.39c
iter:  20 11:48:26  -117.463479c -7.21  -4.35c
iter:  21 11:49:25  -117.463479c -7.36  -4.55c
iter:  22 11:50:23  -117.463513c -7.48c -4.81c

Converged after 22 iterations.

Dipole moment: (0.318334, -0.231552, 0.032043) |e|*Ang

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

Kinetic:       -196.658371
Potential:      +25.457228
External:        +0.000000
XC:             +57.715433
Entropy (-ST):   -2.204842
Local:           -2.875382
--------------------------
Free energy:   -118.565934
Extrapolated:  -117.463513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35603    1.40550
  0   304     -0.32547    1.27052
  0   305     -0.30322    1.16466
  0   306     -0.27696    1.03487

  1   303     -0.33466    1.31255
  1   304     -0.29764    1.13741
  1   305     -0.27960    1.04804
  1   306     -0.24742    0.88765


Fermi level: -0.26999

No gap

Forces in eV/Ang:
  0 Au   -0.00200    0.01154   -0.06081
  1 Pd   -0.00197    0.01480   -0.01695
  2 Pd    0.02006   -0.02371   -0.01079
  3 Pd   -0.01545   -0.00407   -0.01307
  4 Pd    0.01487    0.02181    0.03001
  5 Au    0.00871    0.00033    0.01413
  6 Pd    0.03376   -0.03512   -0.01101
  7 Au    0.01782    0.01487   -0.02392
  8 Pd   -0.01025    0.00249    0.03671
  9 Pd   -0.00280   -0.08376   -0.01204
 10 Pd    0.02389   -0.00786   -0.02998
 11 Pd    0.00601   -0.00315   -0.00662
 12 Pd    0.03503    0.01952   -0.03416
 13 Au   -0.00578   -0.00187   -0.02947
 14 Pd    0.04741   -0.01277   -0.02775
 15 Au    0.01780   -0.00707   -0.00019
 16 Pd    0.00731    0.02672   -0.01251
 17 Pd    0.02452   -0.00575    0.04322
 18 Pd   -0.01193   -0.00305    0.01599
 19 Pd    0.00744    0.06689    0.00254
 20 Au    0.01519    0.01257    0.02334
 21 Pd    0.00361   -0.01648   -0.01751
 22 Pd    0.01148   -0.01306   -0.04519
 23 Pd   -0.03351   -0.00732    0.02838
 24 Pd    0.01016    0.00174    0.00772
 25 Pd   -0.02471    0.00119   -0.03575
 26 Au    0.01657   -0.04358   -0.02167
 27 Pd   -0.03883   -0.03422    0.02148
 28 Pd   -0.02188   -0.00592    0.00095
 29 Au    0.01213    0.00238    0.06678
 30 Pd   -0.00367   -0.02208    0.07989
 31 Pd   -0.02405    0.01752   -0.00343
 32 Pd   -0.02516    0.01119   -0.03844
 33 Au   -0.02158    0.01859   -0.02885
 34 Pd   -0.00174    0.00386    0.01637
 35 Pd   -0.05990   -0.00035    0.03809
 36 Pd   -0.00944    0.02162   -0.00148
 37 Pd   -0.02001    0.02387    0.03362
 38 Pd   -0.00779    0.02054   -0.07164
 39 Pd    0.01781    0.00195    0.02777
 40 Pd   -0.00583    0.01583    0.06609

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.981342    0.002120    9.873606    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.009725    1.987987    9.963322    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977551    1.996806   11.960091    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.986757    0.010029   11.966231    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.957837   -0.016607   13.994995    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.992019    2.005480   14.023656    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972259    2.014547   16.053411    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.986422    0.003353   16.089558    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.925309   -0.002653   18.027808    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.977581    1.962571   18.061752    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.942828    4.011958    9.987327    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985235    6.030736    9.973296    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.962450    6.021515   11.977192    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.978142    3.997463   11.937183    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.963292    4.025700   14.041347    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.981975    6.012479   14.032273    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.959960    6.005942   16.053151    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995613    4.007959   16.088898    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.929506    4.014332   18.033911    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.979337    6.054971   18.046973    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.999101    4.012352   19.880291    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.007954    0.030150    9.993357    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.964800    2.024313    9.997678    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.009210    1.994997   11.978146    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994377    0.005135   11.960249    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.026850   -0.008861   14.034362    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.984138    2.005568   14.013396    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012475    2.021211   16.072417    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.985479   -0.010221   16.032603    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.058912   -0.000872   18.160594    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.004115    2.007731   18.027474    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.034400    3.988854    9.970038    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.993268    6.000721    9.967303    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.027425    6.028260   11.967230    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.997497    4.007549   11.988576    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.022043    4.020626   14.027940    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996503    6.014544   14.027169    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.026293    6.000012   16.055096    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982739    4.018614   16.063768    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.062915    4.015764   18.028100    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.999887    6.014490   18.032810    ( 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 11:51:48  -118.218838  -2.53
iter:   2 11:52:46  -123.437439  -2.22  -2.27
iter:   3 11:53:45  -117.971702  -2.54  -1.88
iter:   4 11:54:44  -117.512711  -3.34  -2.42
iter:   5 11:55:42  -117.488437  -3.95  -2.90
iter:   6 11:56:40  -117.481632c -4.55  -3.06
iter:   7 11:57:40  -117.476102c -4.74  -3.21
iter:   8 11:58:36  -117.474985c -4.91  -3.42
iter:   9 11:59:34  -117.474399c -5.57  -3.55
iter:  10 12:00:30  -117.474787c -5.69  -3.66
iter:  11 12:01:27  -117.474351c -5.97  -3.71
iter:  12 12:02:24  -117.474416c -6.07  -3.89
iter:  13 12:03:14  -117.474511c -6.38  -3.98
iter:  14 12:04:09  -117.474400c -6.53  -4.16c
iter:  15 12:05:08  -117.474327c -6.46  -4.16c
iter:  16 12:06:11  -117.474183c -6.85  -4.39c
iter:  17 12:07:12  -117.474172c -7.01  -4.47c
iter:  18 12:08:14  -117.474102c -7.45c -4.47c

Converged after 18 iterations.

Dipole moment: (0.351370, -0.481940, 0.029379) |e|*Ang

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

Kinetic:       -200.310573
Potential:      +28.486146
External:        +0.000000
XC:             +58.333131
Entropy (-ST):   -2.202303
Local:           -2.881654
--------------------------
Free energy:   -118.575253
Extrapolated:  -117.474102

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36064    1.40450
  0   304     -0.33226    1.27948
  0   305     -0.30947    1.17147
  0   306     -0.28200    1.03578

  1   303     -0.33867    1.30873
  1   304     -0.30383    1.14397
  1   305     -0.28733    1.06239
  1   306     -0.24824    0.86781


Fermi level: -0.27484

No gap

Forces in eV/Ang:
  0 Au    0.00121    0.00523   -0.00737
  1 Pd    0.00357    0.01514   -0.00205
  2 Pd    0.00947   -0.00029   -0.00877
  3 Pd   -0.01008    0.00722   -0.01479
  4 Pd    0.02089   -0.01054    0.01884
  5 Au    0.00250    0.01074   -0.01692
  6 Pd   -0.02431   -0.00125    0.01339
  7 Au   -0.00474   -0.02570   -0.04103
  8 Pd    0.02132   -0.00032    0.01548
  9 Pd   -0.00776   -0.00178    0.03349
 10 Pd    0.02415   -0.00609   -0.01060
 11 Pd    0.00523   -0.00263   -0.02106
 12 Pd    0.00401    0.00893   -0.01484
 13 Au   -0.00991   -0.01329   -0.00559
 14 Pd    0.02457   -0.00377   -0.02491
 15 Au   -0.00857    0.00002    0.00269
 16 Pd   -0.00156    0.00936   -0.00643
 17 Pd    0.00147    0.00766    0.03620
 18 Pd    0.01965   -0.00643   -0.01502
 19 Pd   -0.00288    0.01237    0.02182
 20 Au    0.00938    0.00143    0.02981
 21 Pd   -0.00222   -0.00819   -0.00665
 22 Pd   -0.00430   -0.00483   -0.00806
 23 Pd   -0.00278   -0.00155   -0.01045
 24 Pd   -0.00063   -0.01293    0.00293
 25 Pd   -0.00912    0.00056   -0.04630
 26 Au   -0.01412    0.00438    0.00183
 27 Pd    0.03256   -0.00295    0.00399
 28 Pd   -0.01453    0.00276    0.01266
 29 Au   -0.00641    0.00182    0.02291
 30 Pd   -0.00145    0.00894    0.02169
 31 Pd   -0.02172    0.00918    0.01280
 32 Pd   -0.02244    0.00772    0.00018
 33 Au    0.01519    0.00613   -0.00675
 34 Pd   -0.00454    0.00512    0.00130
 35 Pd   -0.01055   -0.01517    0.02645
 36 Pd   -0.00675    0.01101   -0.02168
 37 Pd    0.00341    0.00998    0.01847
 38 Pd    0.00007   -0.01099   -0.03281
 39 Pd   -0.00284   -0.00773    0.01044
 40 Pd    0.00098   -0.00748    0.02479

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.695    15.695   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.132    89.132   1.2% |
Hamiltonian:                                13.530     0.065   0.0% |
 Atomic:                                     3.187     2.157   0.0% |
  XC Correction:                             1.031     1.031   0.0% |
 Calculate atomic Hamiltonians:              6.684     6.684   0.1% |
 Communicate:                                0.023     0.023   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 3.514     3.514   0.0% |
LCAO initialization:                        86.999     0.498   0.0% |
 LCAO eigensolver:                           8.815     0.003   0.0% |
  Calculate projections:                     0.078     0.078   0.0% |
  DenseAtomicCorrection:                     0.075     0.075   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.702     0.702   0.0% |
  Potential matrix:                          7.886     7.886   0.1% |
  Sum over cells:                            0.062     0.062   0.0% |
 LCAO to grid:                              75.482    75.482   1.0% |
 Set positions (LCAO WFS):                   2.203     0.513   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.167     1.167   0.0% |
  ST tci:                                    0.405     0.405   0.0% |
  mktci:                                     0.115     0.115   0.0% |
PWDescriptor:                                0.620     0.620   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                7222.921   232.840   3.1% ||
 Davidson:                                6230.774  1363.502  18.3% |------|
  Apply H:                                 487.349   477.494   6.4% |--|
   HMM T:                                    9.855     9.855   0.1% |
  Subspace diag:                          1031.953     0.034   0.0% |
   calc_h_matrix:                          702.348   202.266   2.7% ||
    Apply H:                               500.082   489.408   6.6% |--|
     HMM T:                                 10.674    10.674   0.1% |
   diagonalize:                             20.621    20.621   0.3% |
   rotate_psi:                             308.949   308.949   4.1% |-|
  calc. matrices:                         2253.578  1261.666  16.9% |------|
   Apply H:                                991.912   971.644  13.0% |----|
    HMM T:                                  20.268    20.268   0.3% |
  diagonalize:                             484.968   484.968   6.5% |--|
  rotate_psi:                              609.424   609.424   8.2% |--|
 Density:                                  443.297     0.007   0.0% |
  Atomic density matrices:                   1.547     1.547   0.0% |
  Mix:                                     169.944   169.944   2.3% ||
  Multipole moments:                         0.128     0.128   0.0% |
  Pseudo density:                          271.671   271.664   3.6% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              290.766     1.463   0.0% |
  Atomic:                                   62.892    38.598   0.5% |
   XC Correction:                           24.294    24.294   0.3% |
  Calculate atomic Hamiltonians:           146.042   146.042   2.0% ||
  Communicate:                               0.083     0.083   0.0% |
  Poisson:                                   1.263     1.263   0.0% |
  XC 3D grid:                               79.023    79.023   1.1% |
 Orthonormalize:                            25.244     0.003   0.0% |
  calc_s_matrix:                             4.441     4.441   0.1% |
  inverse-cholesky:                          0.357     0.357   0.0% |
  projections:                              13.622    13.622   0.2% |
  rotate_psi_s:                              6.821     6.821   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.378    36.378   0.5% |
-------------------------------------------------------------------
Total:                                              7465.309 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 12:08:30 2023
