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

User:   lacmarco@node029.cluster
Date:   Mon Mar 27 11:14:48 2023
Arch:   x86_64
Pid:    73034
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: 183.91 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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Au     Pd Pd     Pd  |  
 |    AuAu      PdAu      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdAu      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd      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 Au     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 Au     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 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 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 Pd     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 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     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 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 Au     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 11:16:29  -153.097039
iter:   2 11:17:02  -146.654205  -1.27  -1.20
iter:   3 11:17:34  -151.304112  -1.58  -1.25
iter:   4 11:18:06  -145.912434  -1.38  -1.23
iter:   5 11:18:38  -135.060200  -0.79  -1.27
iter:   6 11:19:10  -129.382835  -1.06  -1.51
iter:   7 11:19:42  -121.844388  -1.82  -1.76
iter:   8 11:20:14  -119.576506  -2.09  -1.82
iter:   9 11:20:46  -119.065948  -2.05  -1.90
iter:  10 11:21:18  -119.377605  -2.40  -2.01
iter:  11 11:21:51  -118.296424  -3.23  -2.05
iter:  12 11:22:23  -118.180539  -3.37  -2.15
iter:  13 11:22:55  -118.036375c -2.99  -2.19
iter:  14 11:23:32  -118.173586c -2.88  -2.28
iter:  15 11:24:10  -118.058905c -3.35  -2.29
iter:  16 11:24:43  -117.817333  -3.05  -2.36
iter:  17 11:25:16  -117.793617c -3.48  -2.61
iter:  18 11:25:48  -117.785182c -4.38  -2.75
iter:  19 11:26:21  -117.769623c -4.02  -2.78
iter:  20 11:26:54  -117.780328c -4.34  -3.01
iter:  21 11:27:26  -117.772127c -4.69  -2.98
iter:  22 11:27:59  -117.768697c -4.83  -3.08
iter:  23 11:28:32  -117.767945c -5.07  -3.36
iter:  24 11:29:03  -117.768230c -5.30  -3.52
iter:  25 11:29:36  -117.768061c -5.70  -3.58
iter:  26 11:30:08  -117.767437c -5.93  -3.66
iter:  27 11:30:41  -117.767943c -6.44  -3.72
iter:  28 11:31:13  -117.767160c -6.14  -3.72
iter:  29 11:31:46  -117.767073c -6.27  -3.78
iter:  30 11:32:18  -117.767022c -6.76  -3.84
iter:  31 11:32:50  -117.767091c -6.41  -3.85
iter:  32 11:33:23  -117.767411c -6.50  -3.93
iter:  33 11:33:55  -117.767073c -6.96  -3.95
iter:  34 11:34:28  -117.767410c -7.04  -4.01c
iter:  35 11:35:00  -117.767319c -6.60  -4.04c
iter:  36 11:35:33  -117.767341c -7.07  -4.19c
iter:  37 11:36:06  -117.767224c -6.76  -4.27c
iter:  38 11:36:38  -117.767105c -7.17  -4.39c
iter:  39 11:37:11  -117.767189c -7.90c -4.45c

Converged after 39 iterations.

Dipole moment: (-3.984532, -0.052674, 0.175668) |e|*Ang

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

Kinetic:       -194.010641
Potential:      +19.606890
External:        +0.000000
XC:             +60.847748
Entropy (-ST):   -2.326456
Local:           -3.047958
--------------------------
Free energy:   -118.930417
Extrapolated:  -117.767189

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29753    1.41807
  0   307     -0.26518    1.27623
  0   308     -0.25046    1.20697
  0   309     -0.22007    1.05799

  1   306     -0.23358    1.12497
  1   307     -0.22675    1.09120
  1   308     -0.19810    0.94825
  1   309     -0.16042    0.76435


Fermi level: -0.20846

No gap

Forces in eV/Ang:
  0 Pd   -0.00571   -0.13444    0.07940
  1 Pd    0.04397    0.08397    0.06282
  2 Au    0.00406    0.17756   -0.29034
  3 Pd    0.08772   -0.00704   -0.19137
  4 Au   -0.18592    0.01549    0.15701
  5 Pd    0.27885    0.16187    0.10279
  6 Pd    0.26024    0.14220   -0.05808
  7 Pd    0.12250    0.11351    0.12990
  8 Au    0.13038   -0.12445    0.34972
  9 Pd    0.01029    0.21268    0.13767
 10 Pd    0.00864    0.11634    0.11486
 11 Pd   -0.09499   -0.09583    0.17384
 12 Pd   -0.11900   -0.12427   -0.33417
 13 Pd    0.11170    0.01791   -0.24564
 14 Pd    0.00537   -0.00977   -0.04470
 15 Au    0.18072   -0.19747    0.00025
 16 Pd   -0.01783   -0.12353    0.17235
 17 Pd   -0.01768   -0.12850    0.10291
 18 Pd    0.24061    0.07044    0.24584
 19 Pd    0.00403   -0.19584    0.16033
 20 Pd   -0.00101   -0.00618   -1.11120
 21 Au    0.00421    0.00976   -0.31232
 22 Pd   -0.04154    0.07837    0.09249
 23 Pd   -0.00305    0.16182    0.07427
 24 Pd   -0.08549   -0.12589   -0.10325
 25 Pd    0.15082    0.15323   -0.03912
 26 Pd   -0.26927   -0.01598   -0.04195
 27 Pd   -0.26765    0.01897   -0.21045
 28 Pd   -0.11727   -0.14634   -0.21823
 29 Au   -0.12965   -0.11604    0.32263
 30 Au   -0.00032    0.05814    0.49987
 31 Pd   -0.00659   -0.01547    0.27199
 32 Pd    0.09235   -0.07553    0.19732
 33 Pd    0.12278   -0.16122   -0.06192
 34 Pd   -0.11016    0.13186   -0.08497
 35 Pd   -0.01535   -0.13234   -0.14228
 36 Pd   -0.13733   -0.01111   -0.15991
 37 Pd    0.01388   -0.01323    0.02359
 38 Au    0.00989    0.22772   -0.01963
 39 Pd   -0.24470    0.07443    0.22714
 40 Pd   -0.00092   -0.06589   -0.02343

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987638   -0.013444   10.007940    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.998054    2.013844   10.006282    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988615    2.023204   11.976414    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.002428   -0.000704   11.986310    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.969617    0.001549   14.026596    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.021541    2.021635   14.021173    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.014233    2.019667   16.010534    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005907    0.011351   16.029332    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.001247   -0.012445   18.056762    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994685    2.026715   18.035557    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989073    4.022529   10.011486    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984158    6.006759   10.017384    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976309    6.003915   11.972030    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004827    4.012685   11.980884    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988746    4.009918   14.006424    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.011728    5.996596   14.010920    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986427    6.003989   16.033578    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991889    3.998044   16.026633    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.012270    4.017939   18.046373    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994060    5.996758   18.037822    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993555    4.010277   19.916117    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999525    0.000976    9.968768    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.978608    2.013284   10.009249    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998799    2.021630   12.012875    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.974213   -0.012589   11.995123    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.014186    0.015323   14.006983    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.955835    2.003850   14.006700    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.972339    2.007344   15.995297    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971034   -0.014634   15.994519    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.986138   -0.011604   18.054053    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982729    2.011262   18.071777    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998444    4.009348   10.027199    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.991997    6.008789   10.019732    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011382    6.000220   11.999255    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.971745    4.024081   11.996950    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997569    3.997660   13.996667    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969029    6.015231   13.994903    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000492    6.015019   16.018701    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.983751    4.033667   16.014379    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.974634    4.018338   18.044503    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982670    6.009753   18.019447    ( 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 11:38:06  -124.503798  -1.52
iter:   2 11:38:40  -159.709386  -1.22  -1.83
iter:   3 11:39:13  -122.912202  -1.83  -1.45
iter:   4 11:39:47  -118.605071  -2.19  -1.96
iter:   5 11:40:20  -118.215568  -2.88  -2.33
iter:   6 11:40:54  -118.314085  -3.26  -2.47
iter:   7 11:41:27  -118.039467c -3.47  -2.40
iter:   8 11:42:01  -118.000816  -4.04  -2.70
iter:   9 11:42:35  -117.990392c -3.82  -2.88
iter:  10 11:43:09  -117.986915c -4.23  -3.01
iter:  11 11:43:44  -117.985303c -4.81  -3.13
iter:  12 11:44:18  -117.983096c -4.89  -3.20
iter:  13 11:44:52  -117.993105c -5.04  -3.25
iter:  14 11:45:26  -117.982717c -4.77  -3.14
iter:  15 11:46:00  -117.982865c -5.26  -3.48
iter:  16 11:46:34  -117.982568c -5.31  -3.61
iter:  17 11:47:08  -117.982470c -5.78  -3.73
iter:  18 11:47:41  -117.982519c -5.55  -3.81
iter:  19 11:48:15  -117.982394c -5.97  -3.85
iter:  20 11:48:49  -117.982226c -6.01  -3.56
iter:  21 11:49:22  -117.982025c -6.31  -3.99
iter:  22 11:50:00  -117.981909c -6.58  -4.15c
iter:  23 11:50:45  -117.981992c -6.82  -4.19c
iter:  24 11:51:29  -117.981942c -6.76  -4.27c
iter:  25 11:52:15  -117.981874c -6.94  -4.36c
iter:  26 11:52:59  -117.982434c -6.79  -4.38c
iter:  27 11:53:44  -117.981983c -7.13  -4.15c
iter:  28 11:54:29  -117.981980c -7.54c -4.87c

Converged after 28 iterations.

Dipole moment: (-4.954185, 1.568508, 0.170563) |e|*Ang

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

Kinetic:       -196.235437
Potential:      +21.303677
External:        +0.000000
XC:             +61.172578
Entropy (-ST):   -2.333200
Local:           -3.056198
--------------------------
Free energy:   -119.148580
Extrapolated:  -117.981980

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29832    1.40929
  0   307     -0.26895    1.28022
  0   308     -0.25514    1.21543
  0   309     -0.22290    1.05761

  1   306     -0.23763    1.13057
  1   307     -0.23198    1.10273
  1   308     -0.19872    0.93687
  1   309     -0.16655    0.77962


Fermi level: -0.21137

No gap

Forces in eV/Ang:
  0 Pd   -0.00746   -0.05141    0.01611
  1 Pd    0.06775    0.02367   -0.03651
  2 Au    0.00209   -0.03717    0.07436
  3 Pd    0.00738   -0.01073    0.04090
  4 Au    0.10239    0.00641   -0.07795
  5 Pd   -0.04872   -0.00985   -0.12925
  6 Pd   -0.06050    0.01365    0.08483
  7 Pd    0.00159   -0.04327    0.08612
  8 Au    0.02485   -0.00547    0.13530
  9 Pd    0.01839   -0.11398    0.02317
 10 Pd   -0.00947    0.05956   -0.06578
 11 Pd    0.00041   -0.02896    0.04106
 12 Pd    0.03779    0.01431    0.06280
 13 Pd   -0.00609    0.01559   -0.04142
 14 Pd   -0.00656   -0.00879   -0.09535
 15 Au   -0.02769    0.05200   -0.03127
 16 Pd    0.07982    0.01946    0.04484
 17 Pd    0.01332    0.03807    0.02880
 18 Pd   -0.13088    0.00102    0.03576
 19 Pd    0.01570    0.10101   -0.02395
 20 Pd    0.00189   -0.00927   -0.40789
 21 Au    0.00605    0.00341   -0.19667
 22 Pd   -0.06493    0.03146    0.02590
 23 Pd   -0.00015   -0.04647   -0.06230
 24 Pd   -0.02370    0.02182   -0.07115
 25 Pd   -0.04605   -0.02597   -0.09799
 26 Pd    0.01674    0.05113   -0.02793
 27 Pd    0.08156    0.01642    0.14883
 28 Pd   -0.04657    0.06465    0.15104
 29 Au   -0.01365   -0.00459    0.18003
 30 Au   -0.01367    0.01567    0.09544
 31 Pd    0.01406   -0.01507    0.05066
 32 Pd   -0.00377   -0.02824   -0.00818
 33 Pd   -0.01546    0.05350   -0.05277
 34 Pd    0.00989   -0.01438    0.02676
 35 Pd    0.02867    0.00770   -0.00906
 36 Pd   -0.02861   -0.03789   -0.09649
 37 Pd   -0.04987    0.00555    0.03007
 38 Au   -0.03059   -0.12157    0.12105
 39 Pd    0.12927    0.00340   -0.01772
 40 Pd   -0.01723   -0.00737    0.04385

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986720   -0.021406   10.011078    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.006247    2.017891   10.003358    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988914    2.022188   11.979565    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004752   -0.002003   11.987497    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.977645    0.002520   14.020750    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.021006    2.023347   14.008762    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.012084    2.023618   16.018841    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008195    0.008562   16.041024    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.006224   -0.015192   18.077644    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996881    2.017876   18.040475    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988183    4.031073   10.006248    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.982564    6.001927   10.024891    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978403    6.003341   11.973156    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006085    4.014705   11.972099    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988118    4.008785   13.995188    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.011807    5.998896   14.007492    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.994880    6.003993   16.041473    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993045    4.000005   16.031570    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.002058    4.019266   18.054540    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995852    6.004464   18.037960    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993745    4.009153   19.852178    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.000261    0.001518    9.941794    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.970765    2.018090   10.013687    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998729    2.019322   12.007319    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.970137   -0.012367   11.985533    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011734    0.015117   13.995554    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.953026    2.009186   14.002911    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.976672    2.009474   16.008000    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.963900   -0.010064   16.007330    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.982403   -0.014110   18.079378    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.981224    2.013984   18.090876    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999874    4.007427   10.037452    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.993176    6.004386   10.022239    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011804    6.003310   11.992395    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.970930    4.024778   11.998421    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.000450    3.996222   13.993217    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.963520    6.010881   13.981555    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.995258    6.015401   16.022408    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.980565    4.024254   16.027325    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.984598    4.019996   18.046478    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.980763    6.007807   18.023855    ( 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 11:55:35  -119.015357  -2.25
iter:   2 11:56:20  -119.288787  -2.23  -2.21
iter:   3 11:57:04  -118.749520  -2.86  -2.27
iter:   4 11:57:49  -118.209855  -3.34  -2.26
iter:   5 11:58:33  -118.062484  -4.28  -2.58
iter:   6 11:59:18  -118.043134c -4.00  -2.95
iter:   7 12:00:03  -118.045159c -4.45  -3.02
iter:   8 12:00:47  -118.031136c -4.57  -3.10
iter:   9 12:01:34  -118.029572c -4.89  -3.35
iter:  10 12:02:19  -118.031950c -5.17  -3.53
iter:  11 12:03:06  -118.031415c -5.27  -3.52
iter:  12 12:03:52  -118.029553c -5.49  -3.34
iter:  13 12:04:38  -118.029774c -6.03  -3.81
iter:  14 12:05:24  -118.029450c -5.91  -3.88
iter:  15 12:06:10  -118.029589c -6.13  -4.07c
iter:  16 12:06:56  -118.029350c -6.49  -4.19c
iter:  17 12:07:42  -118.029460c -6.91  -4.28c
iter:  18 12:08:28  -118.029113c -6.87  -4.26c
iter:  19 12:09:15  -118.029203c -7.16  -4.24c
iter:  20 12:10:00  -118.029243c -7.21  -4.54c
iter:  21 12:10:47  -118.029236c -7.71c -4.64c

Converged after 21 iterations.

Dipole moment: (-5.241548, 2.074248, 0.160871) |e|*Ang

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

Kinetic:       -197.655363
Potential:      +22.429626
External:        +0.000000
XC:             +61.415486
Entropy (-ST):   -2.330979
Local:           -3.053494
--------------------------
Free energy:   -119.194725
Extrapolated:  -118.029236

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30140    1.40148
  0   307     -0.27489    1.28473
  0   308     -0.25956    1.21289
  0   309     -0.22793    1.05799

  1   306     -0.24408    1.13792
  1   307     -0.23451    1.09072
  1   308     -0.20061    0.92159
  1   309     -0.17145    0.77932


Fermi level: -0.21632

No gap

Forces in eV/Ang:
  0 Pd    0.00547   -0.00449    0.01286
  1 Pd    0.01319   -0.00574   -0.01962
  2 Au   -0.00189   -0.02728   -0.03466
  3 Pd    0.02798    0.00976   -0.04164
  4 Au   -0.02465   -0.00095    0.04057
  5 Pd   -0.01005   -0.00550    0.00444
  6 Pd   -0.03718   -0.04344    0.03931
  7 Pd   -0.00192    0.01827    0.01654
  8 Au   -0.03131    0.01499    0.07309
  9 Pd    0.00343   -0.14253   -0.06779
 10 Pd   -0.01844   -0.00413   -0.03949
 11 Pd    0.02205    0.01077   -0.00530
 12 Pd    0.01394    0.02140    0.06739
 13 Pd   -0.01845   -0.00334    0.02155
 14 Pd   -0.01194    0.01879    0.02230
 15 Au   -0.00978    0.00459    0.00448
 16 Pd   -0.03317    0.03058   -0.02464
 17 Pd   -0.00024   -0.00511    0.00069
 18 Pd   -0.15996   -0.00019   -0.05688
 19 Pd    0.01332    0.11993   -0.06258
 20 Pd    0.00881   -0.00234   -0.05554
 21 Au   -0.01467   -0.01556   -0.11876
 22 Pd   -0.01037    0.02300    0.00990
 23 Pd   -0.00583   -0.06363   -0.04366
 24 Pd   -0.00869    0.02884   -0.03191
 25 Pd   -0.00818    0.00088    0.00644
 26 Pd    0.03154   -0.02542    0.01384
 27 Pd    0.02147   -0.03858    0.06157
 28 Pd    0.01882    0.02191    0.06038
 29 Au    0.02669    0.00203    0.12020
 30 Au    0.00621   -0.04761    0.08776
 31 Pd    0.02209    0.00454   -0.01053
 32 Pd   -0.01544   -0.01638   -0.02903
 33 Pd   -0.02943    0.06321   -0.04815
 34 Pd    0.02947   -0.02781    0.00312
 35 Pd   -0.01024    0.01645    0.02834
 36 Pd    0.02392    0.01546    0.05619
 37 Pd    0.01960    0.02587   -0.00551
 38 Au    0.02147   -0.00639   -0.00276
 39 Pd    0.14629    0.00793   -0.06770
 40 Pd   -0.00502    0.02679    0.01696

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987091   -0.025660   10.014408    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.011092    2.019102   10.000212    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988794    2.019487   11.974000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.009865   -0.001204   11.981038    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.975802    0.002834   14.025238    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.021465    2.024345   14.005852    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.008273    2.020220   16.026460    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.009585    0.010831   16.048109    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.004696   -0.015023   18.096893    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998155    1.997512   18.034151    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985501    4.034256   10.000053    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984269    6.001031   10.027972    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.980118    6.005100   11.980095    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004861    4.015077   11.970226    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986362    4.010817   13.993999    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.011817    5.998890   14.006920    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993241    6.007169   16.042117    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993282    3.999088   16.034069    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.979117    4.020190   18.051529    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.998252    6.021572   18.030859    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994968    4.008417   19.815220    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.998601   -0.000287    9.914695    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.966432    2.023322   10.017160    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.997913    2.011261   12.000176    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.966996   -0.009365   11.977318    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.010883    0.016246   13.992241    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.954342    2.007525   14.003156    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.979096    2.005227   16.018983    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.963134   -0.006643   16.018137    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.983747   -0.015513   18.106180    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.981531    2.009022   18.112519    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.003236    4.007265   10.041469    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.992188    6.000186   10.020644    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.008921    6.011586   11.983252    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.973773    4.022266   11.998734    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999968    3.996975   13.994788    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.963839    6.011368   13.983317    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.996168    6.018860   16.023107    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982391    4.021814   16.031227    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.005617    4.022136   18.039796    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.979443    6.010225   18.027433    ( 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 12:11:56  -118.420634  -2.47
iter:   2 12:12:40  -119.112608  -2.70  -2.42
iter:   3 12:13:26  -118.833321  -2.93  -2.27
iter:   4 12:14:13  -118.104144  -3.48  -2.26
iter:   5 12:14:59  -118.064712  -4.17  -2.86
iter:   6 12:15:45  -118.061120c -4.62  -3.14
iter:   7 12:16:31  -118.056204c -4.53  -3.24
iter:   8 12:17:17  -118.055802c -5.15  -3.43
iter:   9 12:18:04  -118.055162c -5.44  -3.52
iter:  10 12:18:50  -118.057707c -5.36  -3.66
iter:  11 12:19:36  -118.055200c -5.68  -3.58
iter:  12 12:20:33  -118.055227c -5.95  -3.68
iter:  13 12:21:20  -118.055216c -6.41  -3.97
iter:  14 12:22:06  -118.055125c -6.03  -4.05c
iter:  15 12:22:49  -118.055054c -6.48  -4.26c
iter:  16 12:23:32  -118.054976c -7.08  -4.42c
iter:  17 12:24:14  -118.055190c -7.25  -4.47c
iter:  18 12:24:56  -118.054937c -7.04  -4.27c
iter:  19 12:25:42  -118.054940c -7.57c -4.68c

Converged after 19 iterations.

Dipole moment: (-5.090355, 1.895871, 0.151314) |e|*Ang

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

Kinetic:       -199.600096
Potential:      +24.016125
External:        +0.000000
XC:             +61.736853
Entropy (-ST):   -2.326736
Local:           -3.044454
--------------------------
Free energy:   -119.218308
Extrapolated:  -118.054940

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30665    1.39515
  0   307     -0.28265    1.28938
  0   308     -0.26561    1.20956
  0   309     -0.23263    1.04775

  1   306     -0.24924    1.13009
  1   307     -0.23868    1.07791
  1   308     -0.20427    0.90628
  1   309     -0.17673    0.77236


Fermi level: -0.22307

No gap

Forces in eV/Ang:
  0 Pd    0.00208   -0.00574   -0.00525
  1 Pd   -0.00585    0.00082   -0.02182
  2 Au    0.01963   -0.01179   -0.00689
  3 Pd   -0.00129    0.01212   -0.01396
  4 Au   -0.00696    0.01838    0.00829
  5 Pd   -0.01265   -0.01424    0.02619
  6 Pd   -0.02532   -0.03160    0.01499
  7 Pd    0.00066   -0.00052   -0.02900
  8 Au   -0.04765   -0.00253    0.04076
  9 Pd   -0.00318   -0.02066   -0.03565
 10 Pd   -0.00269   -0.00539   -0.00946
 11 Pd    0.00070    0.00286   -0.02756
 12 Pd   -0.00832    0.01717    0.02064
 13 Pd   -0.01017   -0.01564    0.02704
 14 Pd   -0.00036   -0.01739    0.03409
 15 Au    0.00567    0.02003    0.01824
 16 Pd   -0.02083    0.03358   -0.00501
 17 Pd   -0.01108   -0.00713    0.03909
 18 Pd   -0.03697    0.00172   -0.04233
 19 Pd   -0.00074    0.01705   -0.05084
 20 Pd    0.00691   -0.00434   -0.01289
 21 Au    0.00311   -0.01005   -0.06881
 22 Pd    0.00071    0.00261   -0.02569
 23 Pd   -0.00414   -0.01724   -0.00698
 24 Pd   -0.00571   -0.00405   -0.01054
 25 Pd    0.00365    0.00069    0.03636
 26 Pd    0.00664   -0.01615    0.01131
 27 Pd    0.03053   -0.03354    0.01308
 28 Pd    0.00257    0.01570    0.04597
 29 Au    0.05028   -0.00462    0.06609
 30 Au   -0.00062   -0.04989    0.06229
 31 Pd    0.00789    0.00845   -0.02012
 32 Pd   -0.00050   -0.00156   -0.01817
 33 Pd    0.00851    0.01988    0.00400
 34 Pd   -0.00096    0.00383    0.02553
 35 Pd    0.00556   -0.00014    0.00324
 36 Pd   -0.00880    0.02649    0.02936
 37 Pd    0.02227    0.04161   -0.00540
 38 Au    0.00582   -0.01460   -0.05726
 39 Pd    0.03895    0.00091   -0.04113
 40 Pd   -0.00088    0.04412    0.02300

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987364   -0.029643   10.015407    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.013304    2.020521    9.995399    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.991877    2.016971   11.971020    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.011941    0.000706   11.976533    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.975116    0.006008   14.027318    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.020157    2.023107   14.007027    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.003264    2.015182   16.032629    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.010814    0.011253   16.048248    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.997923   -0.016117   18.113998    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998485    1.986522   18.027681    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984065    4.036215    9.995876    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984448    6.000124   10.026384    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979492    6.007983   11.985058    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.003340    4.013153   11.971749    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.985633    4.008550   13.996854    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.013114    6.001985   14.008976    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990901    6.013178   16.043311    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991796    3.997739   16.042078    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.964558    4.021148   18.045913    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.999248    6.030770   18.020975    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.996478    4.007288   19.787422    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.998679   -0.002330    9.889651    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.963652    2.026461   10.015275    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.996980    2.005877   11.995931    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.964171   -0.009247   11.971068    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011073    0.017022   13.994731    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.954726    2.005365   14.004244    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.984830    1.999018   16.026398    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.961773   -0.002589   16.030626    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.991090   -0.017388   18.130435    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.981269    2.000219   18.133782    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.005806    4.008159   10.042044    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.992195    5.997627   10.018159    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.009646    6.017592   11.979536    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.974172    4.022451   12.002892    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.001150    3.996659   13.994892    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.961303    6.014870   13.985779    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999050    6.026522   16.023197    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.983359    4.017580   16.025808    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.019803    4.023433   18.032033    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.978535    6.017414   18.032917    ( 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 12:26:51  -118.465724  -2.65
iter:   2 12:27:38  -124.189168  -2.30  -2.39
iter:   3 12:28:24  -118.352958  -2.76  -1.87
iter:   4 12:29:11  -118.088069  -3.43  -2.59
iter:   5 12:29:57  -118.075228c -4.15  -3.07
iter:   6 12:30:44  -118.077625c -4.49  -3.17
iter:   7 12:31:30  -118.067192c -4.77  -3.20
iter:   8 12:32:10  -118.066560c -5.30  -3.52
iter:   9 12:32:54  -118.066722c -5.66  -3.59
iter:  10 12:33:34  -118.066358c -5.55  -3.71
iter:  11 12:34:13  -118.066751c -5.95  -3.83
iter:  12 12:34:54  -118.066567c -6.28  -3.92
iter:  13 12:35:25  -118.066325c -6.38  -4.04c
iter:  14 12:35:55  -118.066475c -6.67  -4.13c
iter:  15 12:36:31  -118.066269c -6.57  -4.23c
iter:  16 12:37:07  -118.066298c -6.91  -4.42c
iter:  17 12:37:44  -118.066173c -7.23  -4.41c
iter:  18 12:38:21  -118.066228c -7.61c -4.47c

Converged after 18 iterations.

Dipole moment: (-4.872470, 1.819385, 0.147162) |e|*Ang

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

Kinetic:       -201.392946
Potential:      +25.475161
External:        +0.000000
XC:             +62.051097
Entropy (-ST):   -2.322635
Local:           -3.038223
--------------------------
Free energy:   -119.227546
Extrapolated:  -118.066228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31150    1.39338
  0   307     -0.28840    1.29157
  0   308     -0.27133    1.21170
  0   309     -0.23615    1.03903

  1   306     -0.25321    1.12373
  1   307     -0.24224    1.06941
  1   308     -0.20780    0.89764
  1   309     -0.17998    0.76282


Fermi level: -0.22834

No gap

Forces in eV/Ang:
  0 Pd   -0.00049    0.00463   -0.02341
  1 Pd   -0.00859   -0.00210   -0.02025
  2 Au   -0.01050    0.00849   -0.00971
  3 Pd    0.01056   -0.00443   -0.01098
  4 Au   -0.02124    0.00586   -0.00414
  5 Pd    0.01134   -0.00150    0.04333
  6 Pd   -0.01164   -0.02183    0.00718
  7 Pd    0.00084    0.00770    0.00011
  8 Au   -0.00671   -0.00831    0.00410
  9 Pd   -0.00110    0.00935   -0.02180
 10 Pd    0.00086   -0.01009    0.01709
 11 Pd   -0.00098   -0.00029   -0.01882
 12 Pd   -0.00351   -0.00622   -0.00199
 13 Pd    0.00483    0.00756    0.01839
 14 Pd    0.01690   -0.00289    0.02677
 15 Au    0.00095   -0.01208    0.01062
 16 Pd   -0.02943    0.01647   -0.00966
 17 Pd    0.00284   -0.00505   -0.00047
 18 Pd    0.00780    0.00012   -0.03192
 19 Pd   -0.00088   -0.01592   -0.02699
 20 Pd    0.00439    0.00276    0.03422
 21 Au    0.00256   -0.00521   -0.01278
 22 Pd    0.01496   -0.00836   -0.02315
 23 Pd   -0.00002    0.00063    0.00305
 24 Pd   -0.00504    0.00302    0.00190
 25 Pd    0.01149    0.01320    0.01874
 26 Pd   -0.00222   -0.02453   -0.01230
 27 Pd    0.00598   -0.01115   -0.01188
 28 Pd    0.01547    0.00228   -0.00320
 29 Au    0.00214   -0.00602    0.01099
 30 Au    0.00043    0.00229    0.02090
 31 Pd   -0.00491    0.01054   -0.01549
 32 Pd    0.00283    0.00392   -0.01404
 33 Pd   -0.00520   -0.00246    0.01121
 34 Pd    0.00320    0.00064    0.00612
 35 Pd   -0.02134   -0.00502    0.00987
 36 Pd    0.00591    0.02974    0.02158
 37 Pd    0.02446    0.00949    0.00553
 38 Au   -0.00363    0.01295   -0.01543
 39 Pd   -0.00587   -0.00139   -0.02929
 40 Pd    0.00275   -0.00314   -0.00715

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.785    16.785   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     65.958    65.958   1.3% ||
Hamiltonian:                                11.195     0.049   0.0% |
 Atomic:                                     3.505     2.977   0.1% |
  XC Correction:                             0.528     0.528   0.0% |
 Calculate atomic Hamiltonians:              4.915     4.915   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.039     0.039   0.0% |
 XC 3D grid:                                 2.686     2.686   0.1% |
LCAO initialization:                        56.717     0.291   0.0% |
 LCAO eigensolver:                           5.021     0.001   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 0.003     0.003   0.0% |
  Orbital Layouts:                           0.217     0.217   0.0% |
  Potential matrix:                          4.737     4.737   0.1% |
  Sum over cells:                            0.018     0.018   0.0% |
 LCAO to grid:                              50.398    50.398   1.0% |
 Set positions (LCAO WFS):                   1.008     0.190   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.566     0.566   0.0% |
  ST tci:                                    0.193     0.193   0.0% |
  mktci:                                     0.057     0.057   0.0% |
PWDescriptor:                                0.617     0.617   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                4851.561   253.711   5.0% |-|
 Davidson:                                4000.720   766.789  15.2% |-----|
  Apply H:                                 383.308   374.288   7.4% |--|
   HMM T:                                    9.019     9.019   0.2% |
  Subspace diag:                           687.555     0.030   0.0% |
   calc_h_matrix:                          502.538   120.265   2.4% ||
    Apply H:                               382.273   373.035   7.4% |--|
     HMM T:                                  9.237     9.237   0.2% |
   diagonalize:                             13.911    13.911   0.3% |
   rotate_psi:                             171.076   171.076   3.4% ||
  calc. matrices:                         1471.963   721.683  14.3% |-----|
   Apply H:                                750.280   732.524  14.6% |-----|
    HMM T:                                  17.756    17.756   0.4% |
  diagonalize:                             352.550   352.550   7.0% |--|
  rotate_psi:                              338.557   338.557   6.7% |--|
 Density:                                  369.773     0.005   0.0% |
  Atomic density matrices:                   1.108     1.108   0.0% |
  Mix:                                     145.181   145.181   2.9% ||
  Multipole moments:                         0.091     0.091   0.0% |
  Pseudo density:                          223.388   223.383   4.4% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              213.599     1.219   0.0% |
  Atomic:                                   39.548    25.995   0.5% |
   XC Correction:                           13.553    13.553   0.3% |
  Calculate atomic Hamiltonians:           109.457   109.457   2.2% ||
  Communicate:                               0.479     0.479   0.0% |
  Poisson:                                   0.785     0.785   0.0% |
  XC 3D grid:                               62.112    62.112   1.2% |
 Orthonormalize:                            13.758     0.002   0.0% |
  calc_s_matrix:                             2.502     2.502   0.0% |
  inverse-cholesky:                          0.237     0.237   0.0% |
  projections:                               7.297     7.297   0.1% |
  rotate_psi_s:                              3.719     3.719   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      27.149    27.149   0.5% |
-------------------------------------------------------------------
Total:                                              5030.007 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:38:38 2023
