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

User:   lacmarco@node492.cluster
Date:   Mon Mar 27 09:50:01 2023
Arch:   x86_64
Pid:    33866
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: -8661686.411014

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: 181.70 MiB
  Calculator: 508.25 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: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 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: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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 Pd     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 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 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 Au     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 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 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 Au     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 Au     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 09:52:38  -154.296106
iter:   2 09:53:37  -145.681657  -1.24  -1.20
iter:   3 09:54:37  -156.566118  -1.45  -1.26
iter:   4 09:55:34  -138.991280  -1.46  -1.22
iter:   5 09:56:30  -129.876470  -0.66  -1.31
iter:   6 09:57:29  -124.565909  -1.58  -1.64
iter:   7 09:58:27  -120.752201  -2.05  -1.77
iter:   8 09:59:25  -119.633404  -1.85  -1.84
iter:   9 10:00:23  -119.911310  -2.47  -1.98
iter:  10 10:01:23  -119.214409  -2.74  -2.00
iter:  11 10:02:21  -118.668902  -2.85  -2.12
iter:  12 10:03:18  -118.454533  -3.03  -2.30
iter:  13 10:04:17  -118.498171c -3.15  -2.41
iter:  14 10:05:15  -118.323873c -3.48  -2.46
iter:  15 10:06:15  -118.254501c -3.59  -2.65
iter:  16 10:07:12  -118.235070c -4.03  -2.86
iter:  17 10:08:11  -118.233180c -4.53  -3.07
iter:  18 10:09:06  -118.230348c -4.59  -3.10
iter:  19 10:10:04  -118.230041c -4.65  -3.28
iter:  20 10:11:02  -118.229497c -5.24  -3.41
iter:  21 10:12:02  -118.230543c -5.56  -3.51
iter:  22 10:12:59  -118.229228c -5.74  -3.44
iter:  23 10:13:58  -118.229043c -5.60  -3.62
iter:  24 10:14:57  -118.228865c -6.20  -3.75
iter:  25 10:15:55  -118.228738c -6.33  -3.83
iter:  26 10:16:50  -118.228722c -6.43  -3.93
iter:  27 10:17:50  -118.228740c -6.75  -4.09c
iter:  28 10:18:47  -118.228770c -6.51  -4.11c
iter:  29 10:19:44  -118.228757c -7.32  -4.45c
iter:  30 10:20:43  -118.228746c -7.44c -4.52c

Converged after 30 iterations.

Dipole moment: (-3.991909, 0.086557, 0.089771) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -198.434726
Potential:      +21.964111
External:        +0.000000
XC:             +62.426077
Entropy (-ST):   -2.303200
Local:           -3.032607
--------------------------
Free energy:   -119.380347
Extrapolated:  -118.228746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.35691    1.35034
  0   307     -0.34632    1.30307
  0   308     -0.31370    1.14869
  0   309     -0.30206    1.09133

  1   306     -0.30133    1.08772
  1   307     -0.29309    1.04673
  1   308     -0.27474    0.95503
  1   309     -0.21736    0.67977


Fermi level: -0.28374

No gap

Forces in eV/Ang:
  0 Pd   -0.09842    0.09676    0.15215
  1 Pd    0.00496    0.02525    0.15652
  2 Pd    0.10569   -0.17379   -0.04324
  3 Pd   -0.01777    0.15514    0.08539
  4 Au    0.17977    0.17560    0.02024
  5 Pd    0.12693    0.14735    0.02722
  6 Pd   -0.05204    0.08589    0.15346
  7 Pd    0.12802    0.00495    0.29992
  8 Pd   -0.02035   -0.00509   -0.20150
  9 Pd   -0.11126   -0.23552   -0.03483
 10 Au    0.04759   -0.12527   -0.48692
 11 Au    0.00140   -0.00247   -0.34798
 12 Pd    0.08016    0.16609   -0.06477
 13 Pd    0.13877   -0.15823    0.16516
 14 Pd    0.27265   -0.12975    0.14541
 15 Pd    0.14262   -0.16377    0.03488
 16 Pd    0.06595   -0.07609    0.29481
 17 Pd   -0.16723   -0.00399   -0.16335
 18 Pd   -0.11591   -0.00171   -0.04323
 19 Pd   -0.10717    0.22126   -0.01396
 20 Au   -0.11584    0.00060   -0.45539
 21 Au    0.12592    0.12052   -0.33699
 22 Pd    0.00156   -0.10219    0.01071
 23 Pd   -0.10820    0.02075    0.09026
 24 Pd    0.04515    0.11558   -0.19590
 25 Pd   -0.14625    0.13796   -0.00658
 26 Pd   -0.13970    0.01576    0.13089
 27 Pd    0.05002   -0.18170   -0.10646
 28 Pd   -0.11168    0.10623    0.33326
 29 Pd    0.02043   -0.00347   -0.24143
 30 Pd    0.10488   -0.12359   -0.20833
 31 Pd   -0.03253   -0.09149    0.07386
 32 Pd   -0.00241    0.11517   -0.02071
 33 Pd   -0.09314   -0.01892    0.06689
 34 Au   -0.21051   -0.17269   -0.09746
 35 Pd   -0.26758   -0.12346    0.14118
 36 Au   -0.17569   -0.01484    0.18354
 37 Pd   -0.07472    0.19036    0.03125
 38 Pd    0.13503   -0.12415    0.22716
 39 Au    0.29293    0.00173    0.38590
 40 Pd    0.10983    0.12935   -0.18460

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.978367    0.009676   10.015215    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994153    2.007972   10.015652    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998778    1.988068   12.001123    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991880    0.015514   12.013986    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.006186    0.017560   14.012918    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006350    2.020183   14.013617    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983005    2.014036   16.031688    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006458    0.000495   16.046335    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986174   -0.000509   18.001640    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982531    1.981896   18.018307    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.992968    3.998368    9.951308    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993797    6.016096    9.965202    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.996225    6.032952   11.998971    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.007533    3.995072   12.021963    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.015474    3.997920   14.025435    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007919    5.999965   14.014383    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.994804    6.008734   16.045823    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.976934    4.010496   16.000007    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.976618    4.010724   18.017466    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.982940    6.038468   18.020393    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.982072    4.010955   19.981698    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.011696    0.012052    9.966301    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982918    1.995229   10.001071    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988283    2.007522   12.014473    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.987276    0.011558   11.985858    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984479    0.013796   14.010237    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968792    2.007023   14.023984    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004106    1.987278   16.005696    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971594    0.010623   16.049668    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001147   -0.000347   17.997647    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.993250    1.993089   18.000957    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.995851    4.001746   10.007386    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982521    6.027859    9.997929    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.989790    6.014450   12.012136    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.961711    3.993626   11.995701    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.972346    3.998548   14.025013    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.965193    6.014858   14.029249    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.991632    6.035378   16.019467    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.996264    3.998479   16.039058    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.028397    4.011067   18.060379    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.993745    6.029277   18.003330    ( 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 10:22:10  -128.256221  -1.64
iter:   2 10:23:12  -187.028218  -0.97  -1.74
iter:   3 10:24:12  -125.376598  -1.65  -1.31
iter:   4 10:25:11  -119.004338  -2.08  -1.90
iter:   5 10:26:11  -118.520952  -2.78  -2.38
iter:   6 10:27:13  -118.461235  -3.25  -2.58
iter:   7 10:28:13  -118.484060c -3.69  -2.69
iter:   8 10:29:11  -118.404341c -4.13  -2.60
iter:   9 10:30:12  -118.394966c -3.90  -2.89
iter:  10 10:31:12  -118.392460c -4.41  -3.05
iter:  11 10:32:10  -118.389736c -4.89  -3.15
iter:  12 10:33:11  -118.388308c -4.89  -3.25
iter:  13 10:34:12  -118.389294c -5.21  -3.41
iter:  14 10:35:15  -118.392021c -5.16  -3.48
iter:  15 10:36:16  -118.388133c -5.45  -3.30
iter:  16 10:37:16  -118.387703c -5.53  -3.73
iter:  17 10:38:16  -118.387593c -5.80  -3.96
iter:  18 10:39:16  -118.387589c -6.37  -4.08c
iter:  19 10:40:16  -118.387581c -6.68  -4.13c
iter:  20 10:41:17  -118.387868c -6.59  -4.19c
iter:  21 10:42:20  -118.387622c -6.63  -3.98
iter:  22 10:43:20  -118.387646c -6.99  -4.33c
iter:  23 10:44:21  -118.387649c -7.28  -4.46c
iter:  24 10:45:22  -118.387633c -7.23  -4.58c
iter:  25 10:46:22  -118.387629c -7.63c -4.82c

Converged after 25 iterations.

Dipole moment: (-4.419806, -4.047279, 0.093370) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -200.782167
Potential:      +23.857470
External:        +0.000000
XC:             +62.736145
Entropy (-ST):   -2.312884
Local:           -3.042636
--------------------------
Free energy:   -119.544072
Extrapolated:  -118.387629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.35848    1.34851
  0   307     -0.35022    1.31175
  0   308     -0.31284    1.13476
  0   309     -0.30209    1.08166

  1   306     -0.30486    1.09537
  1   307     -0.28893    1.01600
  1   308     -0.27655    0.95417
  1   309     -0.22086    0.68660


Fermi level: -0.28573

No gap

Forces in eV/Ang:
  0 Pd   -0.00342    0.04289    0.04352
  1 Pd    0.02416    0.00336    0.06793
  2 Pd   -0.01772    0.09479   -0.01010
  3 Pd    0.10674   -0.04227   -0.05714
  4 Au   -0.00028   -0.03286    0.19388
  5 Pd    0.00609   -0.02378    0.11396
  6 Pd    0.02538   -0.02539    0.01078
  7 Pd   -0.02669    0.01726    0.02255
  8 Pd   -0.01405    0.01202   -0.05073
  9 Pd   -0.00789   -0.07189   -0.03800
 10 Au    0.00655   -0.03656   -0.16403
 11 Au    0.01677    0.01662   -0.13561
 12 Pd    0.00813   -0.08879   -0.01231
 13 Pd   -0.08037    0.03499   -0.07497
 14 Pd   -0.05992    0.00274   -0.06504
 15 Pd   -0.01046    0.03344    0.02975
 16 Pd    0.00794    0.04010   -0.02672
 17 Pd    0.07204   -0.01941    0.17549
 18 Pd   -0.06164   -0.01655    0.01846
 19 Pd   -0.00349    0.07133    0.01090
 20 Au   -0.11340   -0.00443   -0.31884
 21 Au   -0.01026    0.03413   -0.16716
 22 Pd    0.01208   -0.01997   -0.02953
 23 Pd   -0.01460   -0.09707    0.01138
 24 Pd   -0.04995    0.00341    0.04316
 25 Pd   -0.03766    0.01873   -0.04001
 26 Pd   -0.00382    0.00602    0.04664
 27 Pd   -0.03730    0.06116    0.06344
 28 Pd    0.04508   -0.00384   -0.03860
 29 Pd    0.01404    0.01168   -0.02287
 30 Pd    0.04204   -0.07701   -0.03132
 31 Pd   -0.05679   -0.04010    0.02132
 32 Pd    0.00850    0.01236    0.03602
 33 Pd   -0.06120    0.08643   -0.04123
 34 Au    0.12492    0.01184    0.03242
 35 Pd    0.02059   -0.00979    0.17012
 36 Au    0.05231   -0.01137    0.06003
 37 Pd   -0.04788   -0.05449    0.07438
 38 Pd   -0.03226   -0.00476    0.05166
 39 Au    0.12179   -0.01234    0.09944
 40 Pd    0.04365    0.07822   -0.07128

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.975812    0.016706   10.023535    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.997023    2.008911   10.026859    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999077    1.995084   11.999018    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003692    0.014093   12.009332    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.010107    0.017665   14.035528    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.009837    2.020703   14.027243    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984763    2.013022   16.036294    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006222    0.002577   16.055507    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.984120    0.000753   17.991411    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979183    1.968499   18.013196    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.994764    3.991434    9.921851    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.995745    6.017941    9.942049    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998917    6.026453   11.996140    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.001396    3.995594   12.017024    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.014618    3.995380   14.021197    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.009859    6.000187   14.018552    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997162    6.011645   16.049251    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981493    4.008189   16.016477    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.967023    4.008794   18.018626    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980184    6.051487   18.021332    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.966561    4.010461   19.935236    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.013291    0.018603    9.939782    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984333    1.990699    9.997931    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.984235    1.996881   12.017758    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982559    0.014489   11.986485    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.976958    0.018970   14.005519    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.965284    2.008058   14.032194    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.000942    1.990275   16.010608    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.974291    0.012521   16.052583    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.003202    0.000912   17.989725    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.000362    1.981568   17.992795    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.988643    3.995150   10.011447    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983439    6.031804   10.001592    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.980747    6.023914   12.008894    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.971364    3.991182   11.997265    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.968817    3.994715   14.047565    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.967310    6.013233   14.040146    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.984516    6.033334   16.028657    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.995545    3.995206   16.049958    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.048761    4.009695   18.080232    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.001150    6.041063   17.991123    ( 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 10:47:54  -123.531933  -2.18
iter:   2 10:48:55  -163.987081  -1.24  -1.87
iter:   3 10:49:57  -122.823808  -1.88  -1.42
iter:   4 10:50:58  -118.727719  -2.34  -2.01
iter:   5 10:52:01  -118.485024  -3.13  -2.57
iter:   6 10:53:04  -118.453589c -3.75  -2.84
iter:   7 10:54:05  -118.458648c -4.16  -3.01
iter:   8 10:55:08  -118.441762c -4.53  -2.92
iter:   9 10:56:10  -118.438187c -4.60  -3.12
iter:  10 10:57:10  -118.435477c -4.77  -3.24
iter:  11 10:58:13  -118.434694c -5.38  -3.41
iter:  12 10:59:14  -118.434352c -5.15  -3.52
iter:  13 11:00:15  -118.434396c -5.90  -3.64
iter:  14 11:01:23  -118.434361c -5.85  -3.74
iter:  15 11:02:25  -118.433875c -6.01  -3.61
iter:  16 11:03:30  -118.433605c -6.03  -3.87
iter:  17 11:04:33  -118.433552c -6.40  -4.08c
iter:  18 11:05:38  -118.433544c -6.69  -4.26c
iter:  19 11:06:42  -118.433482c -6.85  -4.34c
iter:  20 11:07:45  -118.433511c -7.09  -4.35c
iter:  21 11:08:48  -118.433473c -7.18  -4.49c
iter:  22 11:09:52  -118.433479c -7.66c -4.54c

Converged after 22 iterations.

Dipole moment: (-4.252801, -5.267002, 0.095846) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -201.242215
Potential:      +24.152772
External:        +0.000000
XC:             +62.852567
Entropy (-ST):   -2.310881
Local:           -3.041163
--------------------------
Free energy:   -119.588920
Extrapolated:  -118.433479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.36398    1.35723
  0   307     -0.35448    1.31508
  0   308     -0.31627    1.13431
  0   309     -0.30489    1.07808

  1   306     -0.30809    1.09396
  1   307     -0.29022    1.00490
  1   308     -0.27780    0.94283
  1   309     -0.22496    0.68920


Fermi level: -0.28924

No gap

Forces in eV/Ang:
  0 Pd    0.02518    0.00681    0.04312
  1 Pd    0.01295   -0.00889    0.01397
  2 Pd   -0.00698    0.00704    0.05813
  3 Pd   -0.03412   -0.05801   -0.02675
  4 Au   -0.00443   -0.02323   -0.04650
  5 Pd   -0.04680   -0.01131    0.03021
  6 Pd    0.02343    0.03920   -0.02918
  7 Pd    0.01178   -0.00790   -0.04778
  8 Pd   -0.00275    0.00583    0.03866
  9 Pd    0.02019   -0.03499   -0.01474
 10 Au   -0.00833    0.00575   -0.08518
 11 Au   -0.00876    0.01741   -0.06600
 12 Pd    0.02022   -0.02016   -0.00737
 13 Pd   -0.02612    0.05877   -0.03652
 14 Pd   -0.02308    0.01398    0.01446
 15 Pd   -0.02535    0.00805    0.01927
 16 Pd    0.02653   -0.04190   -0.05576
 17 Pd    0.01920    0.01141    0.15750
 18 Pd   -0.09237   -0.00430   -0.03646
 19 Pd    0.01193    0.04484   -0.00085
 20 Au   -0.08049   -0.01045   -0.13170
 21 Au   -0.00830    0.00109   -0.10787
 22 Pd   -0.00301    0.01956   -0.01106
 23 Pd    0.03936    0.01998    0.01082
 24 Pd   -0.00346   -0.02725    0.08720
 25 Pd    0.02691   -0.04418    0.04443
 26 Pd    0.01789   -0.00437    0.00380
 27 Pd   -0.00798    0.03543    0.08855
 28 Pd   -0.02784   -0.01631   -0.12228
 29 Pd    0.02017    0.01229    0.03040
 30 Pd    0.01069   -0.04400    0.03386
 31 Pd   -0.00603   -0.01569    0.05764
 32 Pd   -0.00021   -0.01723    0.04960
 33 Pd    0.01408   -0.01040   -0.02580
 34 Au   -0.00740    0.04046    0.01320
 35 Pd    0.05160    0.04263   -0.00494
 36 Au   -0.00719   -0.00356   -0.02128
 37 Pd   -0.00507   -0.03974    0.03645
 38 Pd   -0.01298    0.02055   -0.00136
 39 Au    0.09633   -0.00761    0.04126
 40 Pd    0.01309    0.04078   -0.00823

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.977362    0.021425   10.034404    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.000041    2.008286   10.034842    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999244    1.997202   12.005907    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003479    0.006890   12.004539    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.012806    0.016153   14.038284    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005906    2.020757   14.037219    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988250    2.018948   16.035542    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.009023    0.002353   16.055402    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982713    0.002029   17.990768    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979590    1.955921   18.008738    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.994779    3.988238    9.893339    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.995312    6.021100    9.920109    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003614    6.022628   11.993339    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.996615    4.002511   12.011520    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.013684    3.995061   14.022935    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.008467    5.999814   14.023268    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.002471    6.006198   16.045668    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.984393    4.008825   16.043601    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.949086    4.007399   18.013556    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.979710    6.065156   18.021454    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.947914    4.008803   19.893674    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.013991    0.022558    9.910724    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984495    1.990631    9.995222    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987080    1.995611   12.021473    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.980618    0.012966   11.997067    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.976291    0.016191   14.009793    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.965027    2.008014   14.037296    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999038    1.994684   16.023969    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970384    0.012027   16.039837    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.007056    0.003109   17.988462    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.005738    1.969568   17.992244    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.984586    3.989410   10.021881    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983755    6.032091   10.009820    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.978185    6.026074   12.004621    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.972159    3.994199   11.998798    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.972039    3.997955   14.057303    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.965445    6.011936   14.043321    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.980221    6.028786   16.037767    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994746    3.995569   16.056352    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.073299    4.008093   18.097743    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.007028    6.052773   17.983272    ( 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 11:11:25  -121.702077  -2.36
iter:   2 11:12:29  -153.720491  -1.40  -1.96
iter:   3 11:13:31  -121.660714  -2.04  -1.47
iter:   4 11:14:33  -118.626601  -2.50  -2.05
iter:   5 11:15:28  -118.477586  -3.29  -2.68
iter:   6 11:16:34  -118.468451c -4.08  -3.02
iter:   7 11:17:40  -118.463780c -4.44  -3.11
iter:   8 11:18:44  -118.460661c -4.40  -3.23
iter:   9 11:19:49  -118.463949c -5.13  -3.47
iter:  10 11:20:52  -118.459369c -5.32  -3.27
iter:  11 11:21:55  -118.458997c -5.71  -3.58
iter:  12 11:23:01  -118.458831c -5.59  -3.68
iter:  13 11:24:04  -118.458627c -5.85  -3.71
iter:  14 11:25:07  -118.458478c -6.23  -3.77
iter:  15 11:26:10  -118.458252c -6.11  -3.85
iter:  16 11:27:15  -118.458220c -6.51  -4.27c
iter:  17 11:28:20  -118.458210c -7.06  -4.25c
iter:  18 11:29:24  -118.458251c -6.98  -4.30c
iter:  19 11:30:26  -118.458237c -7.12  -4.40c
iter:  20 11:31:30  -118.458251c -7.43c -4.55c

Converged after 20 iterations.

Dipole moment: (-3.944814, -5.179998, 0.094593) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -201.984609
Potential:      +24.701689
External:        +0.000000
XC:             +63.014200
Entropy (-ST):   -2.306490
Local:           -3.036286
--------------------------
Free energy:   -119.611496
Extrapolated:  -118.458251

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.37314    1.37380
  0   307     -0.35708    1.30271
  0   308     -0.32498    1.15089
  0   309     -0.30811    1.06756

  1   306     -0.31313    1.09252
  1   307     -0.29502    1.00222
  1   308     -0.28197    0.93708
  1   309     -0.23036    0.68952


Fermi level: -0.29457

No gap

Forces in eV/Ang:
  0 Pd    0.00215   -0.00194    0.01734
  1 Pd   -0.00561   -0.00749    0.00086
  2 Pd   -0.01271    0.03090    0.01759
  3 Pd    0.01337   -0.01954   -0.00124
  4 Au   -0.00819   -0.02629   -0.06241
  5 Pd    0.01918    0.02715   -0.02272
  6 Pd   -0.00758   -0.01295   -0.02145
  7 Pd   -0.00524   -0.01126   -0.05742
  8 Pd   -0.00601   -0.00207    0.01365
  9 Pd    0.01136   -0.01502    0.00810
 10 Au   -0.01515    0.00484    0.01576
 11 Au   -0.00411    0.00455   -0.01502
 12 Pd    0.00463   -0.02690   -0.01095
 13 Pd   -0.01368    0.02461    0.00326
 14 Pd    0.00906    0.02368    0.02531
 15 Pd    0.00303   -0.02824    0.01107
 16 Pd    0.00175    0.00110   -0.03429
 17 Pd    0.02897    0.01061    0.05147
 18 Pd   -0.08292    0.00471   -0.03019
 19 Pd    0.00921    0.02481    0.00114
 20 Au   -0.04222   -0.01106    0.00310
 21 Au    0.00891   -0.00961    0.00656
 22 Pd    0.00339    0.01665    0.02904
 23 Pd    0.00575   -0.00499    0.02045
 24 Pd   -0.02632   -0.00971    0.00726
 25 Pd   -0.00477   -0.01540    0.02750
 26 Pd    0.00259    0.01492   -0.00683
 27 Pd    0.01012    0.02549    0.01634
 28 Pd    0.00630   -0.00396   -0.05967
 29 Pd    0.02596   -0.00368    0.04910
 30 Pd    0.01128   -0.03847    0.03873
 31 Pd    0.00883    0.00808    0.01951
 32 Pd   -0.00193   -0.00569    0.02673
 33 Pd    0.00011    0.00564   -0.02479
 34 Au    0.02250    0.00768   -0.00331
 35 Pd   -0.01604    0.00721   -0.04207
 36 Au    0.00255   -0.01506   -0.03553
 37 Pd    0.01984   -0.02720    0.01425
 38 Pd   -0.02148    0.01323   -0.04517
 39 Au    0.04206    0.00670    0.02602
 40 Pd    0.00457    0.03555    0.02107

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.977525    0.022982   10.039888    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.000218    2.007337   10.037928    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997861    2.001976   12.009260    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006281    0.003071   12.003109    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.012995    0.012795   14.033100    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008140    2.024553   14.037697    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988060    2.018526   16.033363    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.009112    0.001079   16.049447    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.981422    0.002135   17.991031    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.980605    1.949747   18.008318    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.993100    3.987318    9.885898    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.994893    6.022495    9.910903    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.005552    6.018062   11.990983    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993541    4.006829   12.010635    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.015047    3.997556   14.026362    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.009016    5.995859   14.026103    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.004106    6.005402   16.041404    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.988846    4.010077   16.056973    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.933718    4.007530   18.008710    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980338    6.072743   18.021692    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.937037    4.007006   19.880375    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.015648    0.022974    9.902544    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.985103    1.992128    9.998110    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987800    1.993706   12.025318    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.976470    0.011906   11.999840    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.974552    0.014409   14.013698    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.964719    2.010046   14.038479    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999729    1.998814   16.029040    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970480    0.011792   16.030501    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.011393    0.003195   17.993302    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.009143    1.960884   17.995932    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.984138    3.988487   10.027001    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983657    6.032008   10.015219    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.976633    6.028128   12.000385    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.975786    3.995247   11.998666    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.969817    3.998937   14.056329    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.965301    6.009560   14.040795    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.981073    6.024518   16.042378    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.991998    3.996799   16.053313    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.086122    4.008498   18.107211    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.009711    6.061061   17.982877    ( 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 11:33:06  -118.484686  -3.03
iter:   2 11:34:12  -118.540748  -3.80  -3.08
iter:   3 11:35:16  -118.484982c -4.15  -2.76
iter:   4 11:36:22  -118.468892c -4.78  -3.04
iter:   5 11:37:27  -118.467876c -5.15  -3.42
iter:   6 11:38:32  -118.467006c -5.22  -3.53
iter:   7 11:39:38  -118.466785c -5.48  -3.70
iter:   8 11:40:42  -118.466645c -5.73  -3.85
iter:   9 11:41:45  -118.466633c -6.04  -4.05c
iter:  10 11:42:49  -118.466574c -6.29  -3.90
iter:  11 11:43:53  -118.466491c -6.52  -4.11c
iter:  12 11:44:56  -118.466473c -6.79  -4.23c
iter:  13 11:46:01  -118.466507c -6.70  -4.32c
iter:  14 11:47:05  -118.466514c -7.02  -4.49c
iter:  15 11:48:08  -118.466527c -7.32  -4.53c
iter:  16 11:49:12  -118.466482c -7.25  -4.50c
iter:  17 11:50:17  -118.466486c -7.64c -4.42c

Converged after 17 iterations.

Dipole moment: (-3.721557, -4.748912, 0.092447) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -202.829063
Potential:      +25.447475
External:        +0.000000
XC:             +63.101927
Entropy (-ST):   -2.303893
Local:           -3.034879
--------------------------
Free energy:   -119.618432
Extrapolated:  -118.466486

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.37835    1.38205
  0   307     -0.36001    1.30115
  0   308     -0.32961    1.15743
  0   309     -0.30981    1.05972

  1   306     -0.31676    1.09426
  1   307     -0.29838    1.00262
  1   308     -0.28521    0.93686
  1   309     -0.23336    0.68827


Fermi level: -0.29786

No gap

Forces in eV/Ang:
  0 Pd   -0.00313   -0.00236    0.01360
  1 Pd   -0.00461   -0.00176    0.00102
  2 Pd    0.00853   -0.00197    0.01462
  3 Pd   -0.00177   -0.00178    0.00794
  4 Au    0.00555    0.00065   -0.06000
  5 Pd   -0.00441    0.00712   -0.01378
  6 Pd    0.00144   -0.01408   -0.02059
  7 Pd    0.00611    0.00277   -0.02112
  8 Pd    0.00639   -0.00572    0.00043
  9 Pd    0.00592   -0.00422    0.00350
 10 Au    0.00025    0.00668    0.02182
 11 Au   -0.00519   -0.00187   -0.00284
 12 Pd    0.01092    0.00166   -0.00840
 13 Pd    0.00124    0.00468   -0.00785
 14 Pd    0.01899    0.00456    0.02560
 15 Pd    0.01065   -0.01310   -0.00056
 16 Pd   -0.00616    0.00991   -0.00693
 17 Pd    0.01000   -0.00350    0.02237
 18 Pd   -0.03361    0.00589   -0.01233
 19 Pd    0.00406    0.00181    0.00554
 20 Au   -0.02474   -0.00524    0.01778
 21 Au    0.00630   -0.00157    0.02326
 22 Pd   -0.00402    0.00333    0.01783
 23 Pd   -0.00266    0.00386    0.00181
 24 Pd   -0.00640    0.00064    0.00057
 25 Pd   -0.00047   -0.01161    0.01265
 26 Pd    0.00014    0.00504   -0.01408
 27 Pd    0.01019    0.00098    0.00721
 28 Pd   -0.00101   -0.00137   -0.02136
 29 Pd    0.01115   -0.00315    0.01569
 30 Pd   -0.00096   -0.01607    0.01728
 31 Pd    0.00403    0.00544    0.00461
 32 Pd    0.00012    0.00071   -0.00312
 33 Pd   -0.00394   -0.00510   -0.00401
 34 Au   -0.00541   -0.00071    0.00718
 35 Pd   -0.00604    0.00782   -0.03674
 36 Au   -0.01401   -0.00546   -0.03256
 37 Pd    0.02272   -0.00148    0.00451
 38 Pd   -0.02048    0.00065   -0.02196
 39 Au    0.00974    0.00487    0.03189
 40 Pd    0.00087    0.01900    0.01719

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.977114    0.023461   10.043900    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.999835    2.006849   10.039562    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998686    2.003570   12.012396    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.007448    0.001368   12.003403    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.013960    0.011806   14.024328    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007957    2.026382   14.036863    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988511    2.016320   16.029817    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.009949    0.001300   16.045013    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.981921    0.001429   17.990769    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981686    1.946712   18.008333    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.992779    3.987730    9.885301    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.994121    6.022767    9.906595    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.007861    6.016463   11.988978    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992271    4.009028   12.008556    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.017779    3.998847   14.030622    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.010634    5.993154   14.027064    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.003802    6.006807   16.039049    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992014    4.009739   16.065626    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.923969    4.008284   18.005663    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981053    6.075789   18.022659    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.929319    4.005703   19.876257    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.016948    0.023208    9.901952    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984741    1.992840   10.001188    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987553    1.993092   12.026721    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.974094    0.011728   12.001215    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.973764    0.012296   14.016384    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.964623    2.011336   14.037154    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001100    2.000522   16.032199    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970549    0.011494   16.024396    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.014334    0.002894   17.996612    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.010294    1.955453   17.999162    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.984103    3.988614   10.029406    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983722    6.032197   10.016568    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.975149    6.028543   11.998337    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.976759    3.995561   11.999979    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.968603    4.000367   14.052106    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.963476    6.008044   14.035844    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.984204    6.022745   16.044979    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.988021    3.997166   16.049861    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.092318    4.009189   18.115538    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.010987    6.066834   17.984598    ( 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 11:51:51  -118.547086  -3.34
iter:   2 11:52:55  -120.396310  -2.95  -2.73
iter:   3 11:53:59  -118.478848  -3.33  -2.08
iter:   4 11:55:02  -118.471288  -4.27  -3.24
iter:   5 11:56:05  -118.470574c -5.23  -3.52
iter:   6 11:57:10  -118.470194c -5.45  -3.65
iter:   7 11:58:13  -118.470121c -5.65  -3.85
iter:   8 11:59:17  -118.470056c -6.13  -3.96
iter:   9 12:00:22  -118.469944c -6.28  -4.12c
iter:  10 12:01:25  -118.469960c -6.56  -4.25c
iter:  11 12:02:28  -118.469892c -6.82  -4.26c
iter:  12 12:03:27  -118.469863c -6.94  -4.37c
iter:  13 12:04:31  -118.469877c -7.27  -4.42c
iter:  14 12:05:38  -118.469855c -7.32  -4.57c
iter:  15 12:06:46  -118.469864c -7.64c -4.69c

Converged after 15 iterations.

Dipole moment: (-3.645580, -4.504231, 0.090806) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -203.047401
Potential:      +25.619626
External:        +0.000000
XC:             +63.142087
Entropy (-ST):   -2.302565
Local:           -3.032893
--------------------------
Free energy:   -119.621147
Extrapolated:  -118.469864

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.38061    1.38612
  0   307     -0.36144    1.30167
  0   308     -0.33193    1.16238
  0   309     -0.31011    1.05466

  1   306     -0.31823    1.09503
  1   307     -0.29996    1.00398
  1   308     -0.28662    0.93737
  1   309     -0.23460    0.68794


Fermi level: -0.29917

No gap

Forces in eV/Ang:
  0 Pd   -0.00228   -0.00019    0.00827
  1 Pd   -0.00361   -0.00120    0.00080
  2 Pd    0.00373    0.00617   -0.00629
  3 Pd    0.00677    0.00204   -0.00416
  4 Au   -0.00047   -0.00726   -0.01251
  5 Pd    0.01146    0.00643   -0.00238
  6 Pd   -0.00699   -0.00596    0.00036
  7 Pd    0.00726   -0.00333    0.00344
  8 Pd    0.00870   -0.00053   -0.00794
  9 Pd   -0.00105   -0.00243    0.00126
 10 Au   -0.00064    0.00121    0.02076
 11 Au    0.00039    0.00236   -0.00034
 12 Pd    0.00023   -0.00068   -0.00448
 13 Pd    0.00433   -0.00447   -0.00375
 14 Pd    0.00812    0.00612    0.00872
 15 Pd    0.00605   -0.00549    0.00459
 16 Pd   -0.00720    0.00799   -0.00412
 17 Pd    0.00362    0.00025    0.00130
 18 Pd   -0.00928    0.00010   -0.01050
 19 Pd    0.00228   -0.00138   -0.00171
 20 Au   -0.01867   -0.00299    0.00408
 21 Au   -0.00283   -0.00197    0.02344
 22 Pd    0.00087    0.00390    0.01492
 23 Pd   -0.00723    0.00470   -0.00072
 24 Pd   -0.00215    0.00059   -0.00701
 25 Pd   -0.00103    0.00281   -0.00323
 26 Pd   -0.00460   -0.00033   -0.00840
 27 Pd    0.00601   -0.00408   -0.00496
 28 Pd    0.00520    0.00035   -0.00268
 29 Pd    0.00097   -0.00294   -0.00271
 30 Pd    0.00174   -0.00347   -0.00266
 31 Pd    0.00294    0.00433   -0.00088
 32 Pd    0.00088   -0.00127   -0.00325
 33 Pd   -0.00350   -0.00459   -0.00762
 34 Au   -0.00139   -0.00280   -0.00426
 35 Pd   -0.01139   -0.00570   -0.00906
 36 Au    0.00166    0.00371   -0.01116
 37 Pd    0.00733    0.00375    0.00283
 38 Pd   -0.00633   -0.00233    0.00290
 39 Au    0.00082    0.00334    0.02311
 40 Pd   -0.00003    0.00537    0.00859

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.337    22.337   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    112.732   112.732   1.4% ||
Hamiltonian:                                16.315     0.079   0.0% |
 Atomic:                                     4.066     3.148   0.0% |
  XC Correction:                             0.919     0.919   0.0% |
 Calculate atomic Hamiltonians:              8.265     8.265   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 3.844     3.844   0.0% |
LCAO initialization:                        85.727     0.433   0.0% |
 LCAO eigensolver:                           7.295     0.003   0.0% |
  Calculate projections:                     0.068     0.068   0.0% |
  DenseAtomicCorrection:                     0.055     0.055   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.475     0.475   0.0% |
  Potential matrix:                          6.652     6.652   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              76.225    76.225   0.9% |
 Set positions (LCAO WFS):                   1.773     0.426   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.917     0.917   0.0% |
  ST tci:                                    0.332     0.332   0.0% |
  mktci:                                     0.096     0.096   0.0% |
PWDescriptor:                                0.578     0.578   0.0% |
Redistribute:                                0.047     0.047   0.0% |
SCF-cycle:                                7943.955   414.094   5.0% |-|
 Davidson:                                6678.037  1378.078  16.8% |------|
  Apply H:                                 538.877   527.117   6.4% |--|
   HMM T:                                   11.760    11.760   0.1% |
  Subspace diag:                          1111.655     0.037   0.0% |
   calc_h_matrix:                          778.664   209.718   2.6% ||
    Apply H:                               568.946   554.877   6.7% |--|
     HMM T:                                 14.068    14.068   0.2% |
   diagonalize:                             17.955    17.955   0.2% |
   rotate_psi:                             314.999   314.999   3.8% |-|
  calc. matrices:                         2388.438  1305.294  15.9% |-----|
   Apply H:                               1083.143  1058.885  12.9% |----|
    HMM T:                                  24.259    24.259   0.3% |
  diagonalize:                             613.982   613.982   7.5% |--|
  rotate_psi:                              647.007   647.007   7.9% |--|
 Density:                                  511.526     0.008   0.0% |
  Atomic density matrices:                   1.592     1.592   0.0% |
  Mix:                                     186.909   186.909   2.3% ||
  Multipole moments:                         0.126     0.126   0.0% |
  Pseudo density:                          322.891   322.884   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              312.484     1.689   0.0% |
  Atomic:                                   72.040    51.473   0.6% |
   XC Correction:                           20.567    20.567   0.3% |
  Calculate atomic Hamiltonians:           160.130   160.130   1.9% ||
  Communicate:                               0.062     0.062   0.0% |
  Poisson:                                   1.171     1.171   0.0% |
  XC 3D grid:                               77.391    77.391   0.9% |
 Orthonormalize:                            27.814     0.003   0.0% |
  calc_s_matrix:                             4.842     4.842   0.1% |
  inverse-cholesky:                          0.408     0.408   0.0% |
  projections:                              14.924    14.924   0.2% |
  rotate_psi_s:                              7.637     7.637   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      42.342    42.342   0.5% |
-------------------------------------------------------------------
Total:                                              8224.035 100.0%

Memory usage: 1.04 GiB
Date: Mon Mar 27 12:07:05 2023
