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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 10:56:13 2023
Arch:   x86_64
Pid:    90401
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -9041063.528220

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.52 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:58:57  -152.037519
iter:   2 11:00:06  -141.913229  -1.28  -1.20
iter:   3 11:01:08  -139.627344  -1.52  -1.27
iter:   4 11:01:52  -179.349966  -0.81  -1.29
iter:   5 11:02:32  -139.005067  -0.65  -1.22
iter:   6 11:03:11  -124.318228  -1.68  -1.68
iter:   7 11:03:49  -119.032698  -1.77  -1.79
iter:   8 11:04:26  -118.307771  -2.33  -1.85
iter:   9 11:05:04  -118.468086  -2.15  -1.97
iter:  10 11:05:43  -117.951837  -2.82  -2.07
iter:  11 11:06:21  -117.637255  -3.04  -2.15
iter:  12 11:07:00  -117.401215  -3.04  -2.25
iter:  13 11:07:39  -117.294146  -2.77  -2.34
iter:  14 11:08:18  -117.247620c -3.36  -2.44
iter:  15 11:08:57  -117.209824c -3.48  -2.51
iter:  16 11:09:37  -117.243008c -3.59  -2.75
iter:  17 11:10:15  -117.206645c -4.13  -2.74
iter:  18 11:10:54  -117.198312c -4.61  -3.07
iter:  19 11:11:33  -117.195363c -4.83  -3.18
iter:  20 11:12:12  -117.195585c -5.24  -3.44
iter:  21 11:12:50  -117.196006c -5.53  -3.52
iter:  22 11:13:30  -117.196171c -5.78  -3.57
iter:  23 11:14:08  -117.195655c -5.78  -3.63
iter:  24 11:14:47  -117.196003c -6.29  -3.66
iter:  25 11:15:23  -117.195384c -5.88  -3.71
iter:  26 11:16:00  -117.195314c -6.45  -3.83
iter:  27 11:16:37  -117.195194c -6.37  -3.86
iter:  28 11:17:14  -117.195229c -6.49  -3.95
iter:  29 11:17:50  -117.195525c -6.50  -4.01c
iter:  30 11:18:27  -117.195202c -7.09  -4.01c
iter:  31 11:19:04  -117.195259c -7.12  -4.18c
iter:  32 11:19:41  -117.195262c -7.09  -4.30c
iter:  33 11:20:17  -117.195260c -7.50c -4.36c

Converged after 33 iterations.

Dipole moment: (-4.660860, 0.101166, 0.022028) |e|*Ang

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

Kinetic:       -184.271597
Potential:      +14.801257
External:        +0.000000
XC:             +56.205471
Entropy (-ST):   -2.167537
Local:           -2.846622
--------------------------
Free energy:   -118.279028
Extrapolated:  -117.195260

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36289    1.45197
  0   304     -0.33605    1.33898
  0   305     -0.30317    1.18634
  0   306     -0.27554    1.05039

  1   303     -0.32268    1.27857
  1   304     -0.28831    1.11376
  1   305     -0.25820    0.96374
  1   306     -0.24523    0.89919


Fermi level: -0.26546

No gap

Forces in eV/Ang:
  0 Pd    0.21346    0.07500    0.06019
  1 Pd   -0.11137   -0.00209    0.11218
  2 Pd    0.24446    0.11682   -0.17965
  3 Pd   -0.24595    0.01977   -0.07572
  4 Pd    0.27085   -0.01539   -0.00298
  5 Pd   -0.13444    0.02327    0.13885
  6 Pd    0.09443   -0.05137    0.14462
  7 Pd   -0.00106    0.27355    0.19012
  8 Pd    0.05386    0.19105   -0.07538
  9 Pd    0.00058   -0.11782   -0.04698
 10 Pd    0.07941   -0.07963    0.20399
 11 Pd   -0.12603    0.00398    0.14069
 12 Pd    0.27037   -0.10134    0.01178
 13 Pd   -0.23549   -0.02504   -0.11851
 14 Pd    0.14833    0.01530   -0.14274
 15 Pd   -0.12578   -0.01819   -0.13146
 16 Au    0.18683    0.03366   -0.10592
 17 Pd    0.00417   -0.27949   -0.02351
 18 Pd   -0.05011   -0.16970    0.13770
 19 Pd    0.00040    0.09639    0.20588
 20 Au    0.00242    0.00013   -0.59257
 21 Pd   -0.19074    0.07485   -0.19272
 22 Pd    0.11906    0.13698   -0.06576
 23 Au   -0.34752    0.16992   -0.29872
 24 Au    0.33670    0.05540   -0.13448
 25 Pd   -0.25794   -0.01630    0.28581
 26 Au    0.16511    0.17304    0.35647
 27 Pd   -0.08770   -0.04273    0.19847
 28 Pd   -0.00143    0.29229    0.09831
 29 Pd   -0.05680    0.19469   -0.08407
 30 Pd    0.00332   -0.01299   -0.23471
 31 Pd   -0.06728   -0.07125   -0.05859
 32 Au    0.16689   -0.17871   -0.65417
 33 Au   -0.38229   -0.16056    0.03274
 34 Pd    0.23051   -0.04910   -0.08208
 35 Pd   -0.15182    0.01339    0.14264
 36 Pd    0.13220   -0.13213   -0.00302
 37 Au   -0.18617    0.02635   -0.06849
 38 Pd   -0.00493   -0.30814    0.18059
 39 Pd    0.05078   -0.17306    0.12991
 40 Au    0.00189    0.01958    0.60600

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.009555    0.007500   10.006019    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.982520    2.005239   10.011218    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.012656    2.017130   11.987483    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.969062    0.001977   11.997876    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.015295   -0.001539   14.010597    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980213    2.007775   14.024780    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.997652    2.000311   16.030805    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993551    0.027355   16.035355    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.993596    0.019105   18.014252    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993715    1.993665   18.017092    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996151    4.002932   10.020399    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.981055    6.016741   10.014069    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.015247    6.006208   12.006626    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.970108    4.008391   11.993597    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003043    4.012425   13.996621    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981079    6.014523   13.997749    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.006892    6.019709   16.005751    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994074    3.982947   16.013991    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.983199    3.993925   18.035560    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993697    6.025982   18.042378    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993899    4.010909   19.967981    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.980031    0.007485    9.980728    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.994667    2.019146    9.993424    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.964352    2.022439   11.975576    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.016432    0.005540   11.992000    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.973311   -0.001630   14.039476    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.999273    2.022751   14.046542    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.990335    2.001174   16.036190    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982619    0.029229   16.026174    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.993425    0.019469   18.013383    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983094    2.004148   17.998319    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.992376    4.003770    9.994141    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.999451    5.998472    9.934583    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.960876    6.000287   12.008722    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.005813    4.005985   11.997240    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.983923    4.012234   14.025159    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995982    6.003130   14.010593    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.980488    6.018977   16.009494    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982269    3.980081   16.034402    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.004183    3.993590   18.034782    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982950    6.018301   18.082391    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:21:24  -123.132510  -1.46
iter:   2 11:22:00  -144.646372  -1.38  -1.86
iter:   3 11:22:37  -119.797198  -1.87  -1.52
iter:   4 11:23:13  -117.846432  -2.34  -2.05
iter:   5 11:23:50  -117.571402  -3.11  -2.35
iter:   6 11:24:27  -117.609920c -2.91  -2.54
iter:   7 11:25:03  -117.444958c -3.59  -2.48
iter:   8 11:25:40  -117.413080c -4.24  -2.75
iter:   9 11:26:19  -117.403366c -3.90  -2.89
iter:  10 11:27:12  -117.402833c -4.53  -3.04
iter:  11 11:28:05  -117.399849c -4.94  -3.10
iter:  12 11:28:58  -117.400836c -4.87  -3.19
iter:  13 11:29:51  -117.405804c -4.71  -3.24
iter:  14 11:30:44  -117.399334c -5.03  -3.14
iter:  15 11:31:37  -117.399296c -5.50  -3.49
iter:  16 11:32:30  -117.398361c -5.19  -3.60
iter:  17 11:33:24  -117.398266c -5.70  -3.71
iter:  18 11:34:17  -117.397836c -5.99  -3.78
iter:  19 11:35:11  -117.398222c -6.19  -3.81
iter:  20 11:36:04  -117.397685c -6.33  -3.76
iter:  21 11:36:57  -117.397633c -6.39  -3.91
iter:  22 11:37:51  -117.397665c -6.48  -3.99
iter:  23 11:38:44  -117.397655c -6.67  -4.05c
iter:  24 11:39:38  -117.397789c -6.71  -4.08c
iter:  25 11:40:31  -117.397757c -7.12  -4.22c
iter:  26 11:41:25  -117.397908c -6.70  -4.12c
iter:  27 11:42:18  -117.397766c -6.82  -4.21c
iter:  28 11:43:12  -117.397719c -7.16  -4.41c
iter:  29 11:44:06  -117.397728c -7.06  -4.50c
iter:  30 11:45:00  -117.397682c -7.70c -4.63c

Converged after 30 iterations.

Dipole moment: (-4.999589, -5.144815, 0.025652) |e|*Ang

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

Kinetic:       -191.683458
Potential:      +21.314638
External:        +0.000000
XC:             +56.945278
Entropy (-ST):   -2.177355
Local:           -2.885464
--------------------------
Free energy:   -118.486360
Extrapolated:  -117.397682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35869    1.42281
  0   304     -0.34213    1.35249
  0   305     -0.30489    1.18010
  0   306     -0.28384    1.07668

  1   303     -0.32458    1.27342
  1   304     -0.29113    1.11281
  1   305     -0.26090    0.96215
  1   306     -0.24962    0.90603


Fermi level: -0.26847

No gap

Forces in eV/Ang:
  0 Pd    0.09955    0.00617   -0.06125
  1 Pd   -0.09799    0.00209   -0.12319
  2 Pd    0.00816    0.00652    0.03662
  3 Pd   -0.00208    0.04332    0.01061
  4 Pd    0.04392    0.04189    0.00909
  5 Pd   -0.01395    0.00733    0.00917
  6 Pd    0.07246    0.01973    0.05582
  7 Pd   -0.02371    0.04391    0.10482
  8 Pd   -0.00631    0.04416    0.00403
  9 Pd   -0.00843   -0.09535    0.05601
 10 Pd    0.05191   -0.02492   -0.00959
 11 Pd   -0.07740   -0.00178   -0.03090
 12 Pd   -0.05837    0.00019   -0.06982
 13 Pd   -0.04921   -0.03923   -0.01970
 14 Pd    0.05428   -0.01183    0.01902
 15 Pd   -0.03711   -0.01198    0.03111
 16 Au   -0.04847   -0.04107    0.14944
 17 Pd   -0.02836   -0.05049    0.09287
 18 Pd   -0.10568   -0.03266    0.00179
 19 Pd   -0.00638    0.11114    0.02496
 20 Au    0.00131   -0.02264   -0.25606
 21 Pd   -0.03020   -0.03677   -0.02526
 22 Pd    0.05483    0.06093   -0.03824
 23 Au    0.08984   -0.06499    0.10892
 24 Au   -0.10387   -0.02727   -0.02380
 25 Pd    0.00408    0.09209   -0.08753
 26 Au   -0.04960   -0.03033   -0.14382
 27 Pd   -0.05412    0.02098    0.03664
 28 Pd    0.02128   -0.11711    0.06428
 29 Pd    0.00507    0.04467    0.00564
 30 Pd    0.01132   -0.02178   -0.00885
 31 Pd   -0.02033    0.03412   -0.08791
 32 Au    0.01878   -0.03391   -0.23665
 33 Au    0.16522    0.06626   -0.08473
 34 Pd   -0.02531    0.01854   -0.02577
 35 Pd   -0.03231   -0.07133    0.00676
 36 Pd   -0.00318   -0.01216   -0.01220
 37 Au    0.04840   -0.04556    0.15025
 38 Pd    0.02033    0.13260    0.19278
 39 Pd    0.10974   -0.03238    0.00642
 40 Au    0.00778    0.03073    0.18377

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.023890    0.009439   10.000457    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.970090    2.005428    9.999880    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.017691    2.019818   11.988365    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.964655    0.006972   11.997729    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.024624    0.002704   14.011524    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976426    2.008958   14.028127    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.007049    2.001558   16.039267    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.990983    0.036729   16.049859    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.993833    0.027102   18.013403    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992818    1.981409   18.022316    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.003083    3.998898   10.022837    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.970589    6.016617   10.013139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.013569    6.004505   11.999318    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.960811    4.003747   11.989463    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.011402    4.011413   13.996239    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.974950    6.012926   13.998858    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.004858    6.015865   16.020017    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991095    3.972765   16.023577    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.970983    3.987528   18.038095    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993017    6.039572   18.048564    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994081    4.008476   19.930370    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.973540    0.004804    9.974734    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.002588    2.028027    9.988193    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.968102    2.018342   11.982207    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.010991    0.003551   11.987154    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.969362    0.007995   14.034926    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.996748    2.022433   14.037141    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.983024    2.002704   16.043505    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.984883    0.021609   16.034758    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.993004    0.027584   18.012560    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.984368    2.001586   17.993376    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.989045    4.006227    9.983692    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.004309    5.991786    9.898011    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.972139    6.004681   12.000168    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.007013    4.007143   11.993072    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.977866    4.004792   14.028311    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997889    5.999575   14.009230    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.982526    6.014526   16.024484    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984370    3.989098   16.058202    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.016847    3.987164   18.037682    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983819    6.021939   18.112458    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:46:20  -120.446979  -2.21
iter:   2 11:47:14  -148.376203  -1.44  -1.96
iter:   3 11:48:07  -120.396957  -2.00  -1.50
iter:   4 11:49:00  -117.686596  -2.49  -2.09
iter:   5 11:49:53  -117.497167  -3.22  -2.59
iter:   6 11:50:46  -117.497233c -4.02  -2.81
iter:   7 11:51:39  -117.452295c -4.16  -2.82
iter:   8 11:52:33  -117.448078c -4.46  -3.12
iter:   9 11:53:26  -117.445056c -4.61  -3.19
iter:  10 11:54:19  -117.443121c -5.11  -3.37
iter:  11 11:55:12  -117.443230c -5.54  -3.49
iter:  12 11:56:06  -117.442398c -5.38  -3.54
iter:  13 11:56:59  -117.442573c -5.79  -3.75
iter:  14 11:57:52  -117.442658c -6.03  -3.87
iter:  15 11:58:45  -117.442400c -6.14  -3.80
iter:  16 11:59:38  -117.442420c -6.34  -3.96
iter:  17 12:00:32  -117.442302c -6.57  -4.17c
iter:  18 12:01:25  -117.442320c -6.64  -4.22c
iter:  19 12:02:18  -117.442189c -6.86  -4.23c
iter:  20 12:03:11  -117.442188c -7.19  -4.45c
iter:  21 12:04:04  -117.442146c -7.16  -4.46c
iter:  22 12:04:57  -117.442125c -7.52c -4.74c

Converged after 22 iterations.

Dipole moment: (-4.809548, -6.710105, 0.024947) |e|*Ang

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

Kinetic:       -194.446822
Potential:      +23.575449
External:        +0.000000
XC:             +57.393387
Entropy (-ST):   -2.176227
Local:           -2.876026
--------------------------
Free energy:   -118.530238
Extrapolated:  -117.442125

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35833    1.41061
  0   304     -0.34425    1.35047
  0   305     -0.30617    1.17377
  0   306     -0.28773    1.08316

  1   303     -0.32751    1.27498
  1   304     -0.29292    1.10887
  1   305     -0.26101    0.94981
  1   306     -0.25418    0.91580


Fermi level: -0.27106

No gap

Forces in eV/Ang:
  0 Pd    0.00346   -0.00341   -0.03938
  1 Pd    0.00634    0.00603   -0.07615
  2 Pd   -0.05947   -0.04417    0.03034
  3 Pd    0.04618   -0.00202    0.00248
  4 Pd   -0.04232   -0.00451    0.03099
  5 Pd    0.01422    0.00105   -0.00370
  6 Pd   -0.06529    0.02163   -0.03676
  7 Pd    0.01413   -0.06588   -0.01000
  8 Pd   -0.03349    0.00718    0.05682
  9 Pd   -0.00001   -0.05766    0.08011
 10 Pd    0.01232   -0.00442   -0.05727
 11 Pd   -0.01645   -0.00606   -0.02036
 12 Pd   -0.09577    0.03932   -0.04317
 13 Pd    0.09484    0.00859   -0.00946
 14 Pd   -0.03943   -0.00131    0.06467
 15 Pd    0.05184    0.00472    0.04186
 16 Au   -0.02849   -0.01090    0.07476
 17 Pd   -0.00376    0.04783    0.09936
 18 Pd   -0.07410   -0.00868    0.01658
 19 Pd   -0.00331    0.08542   -0.00610
 20 Au    0.00161   -0.01986   -0.09614
 21 Pd   -0.01617   -0.00926   -0.01403
 22 Pd    0.02076    0.01902   -0.01035
 23 Au    0.01284    0.00357   -0.05048
 24 Au   -0.00063   -0.04891   -0.08758
 25 Pd   -0.00011   -0.02979    0.01479
 26 Au    0.01803    0.00921    0.04481
 27 Pd    0.04528    0.01006   -0.03243
 28 Pd    0.00282   -0.06275   -0.02746
 29 Pd    0.03212    0.01026    0.04170
 30 Pd    0.00637   -0.04510    0.02551
 31 Pd   -0.02888    0.00136   -0.02165
 32 Au    0.02371    0.00212   -0.12671
 33 Au    0.05739   -0.00217   -0.04398
 34 Pd   -0.04099    0.03984   -0.03634
 35 Pd   -0.00295    0.02245    0.00693
 36 Pd   -0.01116   -0.00242    0.02772
 37 Au    0.01340    0.00242    0.03067
 38 Pd    0.01004    0.03871   -0.00596
 39 Pd    0.07705   -0.01119    0.00949
 40 Au    0.00362    0.05798    0.14300

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.032099    0.010307    9.993003    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.964685    2.006315    9.985179    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.013406    2.015766   11.991766    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.967417    0.009062   11.997536    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.024746    0.003906   14.016111    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.975826    2.009774   14.029978    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.003018    2.004730   16.038979    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991734    0.033702   16.056182    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989740    0.032832   18.020245    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992417    1.967389   18.035206    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008346    3.996003   10.017435    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.962896    6.015767   10.010829    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.001518    6.008438   11.990272    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.968021    4.002671   11.985603    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.010732    4.010875   14.003938    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978439    6.012736   14.004213    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.001234    6.012870   16.035885    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989275    3.972951   16.041172    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.955173    3.982444   18.042317    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992267    6.057813   18.051774    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994395    4.004699   19.896859    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.967273    0.002805    9.968968    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.009680    2.035425    9.984043    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.969396    2.018023   11.976533    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.010519   -0.003617   11.972314    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.965998    0.008190   14.036630    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.999062    2.024594   14.041157    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.985329    2.004490   16.043618    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.986272    0.011488   16.035500    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996811    0.033806   18.017315    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.985821    1.994257   17.993171    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.983233    4.007079    9.975715    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.010716    5.987977    9.860458    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.982620    6.005379   11.990582    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.003417    4.012751   11.985785    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.973820    4.004567   14.031536    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.998044    5.996845   14.012348    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.984115    6.013016   16.034944    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.986642    3.996497   16.069186    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.033262    3.981709   18.041061    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.984710    6.031532   18.148999    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:06:18  -119.710002  -2.33
iter:   2 12:07:11  -141.293769  -1.57  -2.03
iter:   3 12:08:05  -119.663884  -2.12  -1.56
iter:   4 12:08:58  -117.652526  -2.64  -2.16
iter:   5 12:09:52  -117.502808  -3.40  -2.65
iter:   6 12:10:44  -117.517201c -4.20  -2.93
iter:   7 12:11:34  -117.478298c -4.29  -2.87
iter:   8 12:12:24  -117.473371c -4.58  -3.16
iter:   9 12:13:13  -117.471517c -4.83  -3.26
iter:  10 12:14:03  -117.469659c -5.33  -3.40
iter:  11 12:14:53  -117.469787c -5.70  -3.54
iter:  12 12:15:42  -117.469088c -5.44  -3.58
iter:  13 12:16:24  -117.469119c -5.90  -3.80
iter:  14 12:17:13  -117.469069c -6.23  -3.95
iter:  15 12:18:06  -117.468847c -6.16  -3.85
iter:  16 12:18:59  -117.468887c -6.58  -4.05c
iter:  17 12:19:51  -117.468817c -6.81  -4.26c
iter:  18 12:20:44  -117.468872c -6.74  -4.30c
iter:  19 12:21:35  -117.468778c -7.03  -4.33c
iter:  20 12:22:26  -117.468776c -7.42c -4.58c

Converged after 20 iterations.

Dipole moment: (-4.438522, -6.429652, 0.021713) |e|*Ang

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

Kinetic:       -197.977831
Potential:      +26.468274
External:        +0.000000
XC:             +58.006276
Entropy (-ST):   -2.172308
Local:           -2.879341
--------------------------
Free energy:   -118.554930
Extrapolated:  -117.468776

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36123    1.40291
  0   304     -0.34825    1.34718
  0   305     -0.30982    1.16846
  0   306     -0.29112    1.07641

  1   303     -0.33305    1.27865
  1   304     -0.29752    1.10813
  1   305     -0.26551    0.94855
  1   306     -0.25916    0.91697


Fermi level: -0.27581

No gap

Forces in eV/Ang:
  0 Pd   -0.02337    0.00633   -0.02862
  1 Pd    0.02665    0.00301   -0.01139
  2 Pd   -0.02493   -0.00583    0.00918
  3 Pd    0.02378   -0.02704    0.00567
  4 Pd   -0.04672   -0.04736    0.00806
  5 Pd    0.01793    0.01069    0.00666
  6 Pd   -0.01696   -0.01604   -0.00033
  7 Pd   -0.00380   -0.02277   -0.03560
  8 Pd   -0.03091    0.00258    0.05017
  9 Pd   -0.00162   -0.04564   -0.00856
 10 Pd    0.00382   -0.00225   -0.02618
 11 Pd    0.01582   -0.00371    0.00121
 12 Pd   -0.00703   -0.00674    0.01786
 13 Pd    0.01652    0.02895    0.02232
 14 Pd   -0.00941    0.03978    0.00485
 15 Pd    0.00472   -0.00811   -0.00120
 16 Au   -0.01293    0.01595    0.01846
 17 Pd    0.00982    0.03375    0.07503
 18 Pd   -0.04420   -0.00068    0.02108
 19 Pd    0.00508    0.04051    0.00385
 20 Au    0.00264    0.00680    0.02661
 21 Pd   -0.00077   -0.00173   -0.01335
 22 Pd   -0.00243   -0.00632    0.00060
 23 Au    0.02756   -0.00529   -0.03928
 24 Au   -0.00975    0.00449   -0.03417
 25 Pd    0.04221   -0.03496   -0.00487
 26 Au   -0.03063   -0.01167   -0.00406
 27 Pd    0.02404   -0.00622   -0.01792
 28 Pd   -0.01096   -0.02471   -0.02029
 29 Pd    0.03780   -0.00408    0.04018
 30 Pd   -0.00014   -0.04469    0.03107
 31 Pd   -0.01006    0.00126   -0.01662
 32 Au    0.00253    0.00644   -0.05229
 33 Au   -0.00521   -0.00476   -0.01432
 34 Pd   -0.01304    0.01007   -0.01564
 35 Pd    0.01855    0.03140    0.00118
 36 Pd   -0.01313    0.01406    0.01624
 37 Au    0.02995    0.00356    0.02407
 38 Pd   -0.02118    0.01622   -0.04591
 39 Pd    0.04836    0.00581   -0.00020
 40 Au   -0.00993    0.04599    0.06737

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.033492    0.011814    9.986294    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.964885    2.006986    9.978172    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.009959    2.014513   11.993836    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.970423    0.006650   11.998167    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.020096   -0.001732   14.018536    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.977404    2.011693   14.032083    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.001288    2.003428   16.040418    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.990970    0.031618   16.055395    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.984497    0.036164   18.028742    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991944    1.955349   18.038045    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.011430    3.994209   10.013060    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.961313    6.015020   10.010429    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.997554    6.008085   11.989314    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.970338    4.005654   11.986938    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.010792    4.016149   14.006318    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978822    6.011273   14.005417    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.998402    6.013757   16.044659    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989707    3.975718   16.057612    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.942972    3.979827   18.046897    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992677    6.070388   18.054372    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994875    4.004304   19.885315    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.964307    0.001710    9.964449    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.012556    2.038013    9.982151    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.973782    2.016730   11.970361    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.008540   -0.005048   11.962867    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.970103    0.004914   14.035964    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.995141    2.023655   14.040470    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.987964    2.004269   16.042573    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.985459    0.004589   16.034374    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.002912    0.036354   18.023887    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.986378    1.985740   17.996376    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.979746    4.007789    9.969610    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.013667    5.986617    9.836975    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.985921    6.005423   11.984812    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.001160    4.015697   11.980994    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.974227    4.007691   14.033194    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996715    5.997388   14.015171    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.988814    6.012436   16.043309    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984592    4.001739   16.069641    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.046270    3.979897   18.042508    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983691    6.040982   18.173211    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:23:41  -117.778391  -2.74
iter:   2 12:24:32  -117.875554  -2.78  -2.44
iter:   3 12:25:23  -118.103292  -3.16  -2.48
iter:   4 12:26:14  -117.488296  -3.70  -2.31
iter:   5 12:27:05  -117.482739  -4.74  -3.13
iter:   6 12:27:56  -117.480216c -4.75  -3.31
iter:   7 12:28:48  -117.479547c -5.04  -3.44
iter:   8 12:29:39  -117.479077c -5.55  -3.60
iter:   9 12:30:30  -117.478811c -5.72  -3.67
iter:  10 12:31:21  -117.480756c -5.93  -3.80
iter:  11 12:32:13  -117.478798c -5.75  -3.56
iter:  12 12:33:04  -117.478807c -6.46  -4.03c
iter:  13 12:33:56  -117.478706c -6.33  -4.11c
iter:  14 12:34:48  -117.478700c -6.78  -4.30c
iter:  15 12:35:36  -117.478666c -6.78  -4.43c
iter:  16 12:36:13  -117.478571c -6.91  -4.46c
iter:  17 12:36:50  -117.478634c -7.10  -4.13c
iter:  18 12:37:27  -117.478611c -7.65c -4.62c

Converged after 18 iterations.

Dipole moment: (-4.198681, -5.711087, 0.019297) |e|*Ang

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

Kinetic:       -200.966353
Potential:      +28.973308
External:        +0.000000
XC:             +58.481146
Entropy (-ST):   -2.169541
Local:           -2.881942
--------------------------
Free energy:   -118.563382
Extrapolated:  -117.478611

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36484    1.40033
  0   304     -0.35171    1.34380
  0   305     -0.31333    1.16495
  0   306     -0.29401    1.06975

  1   303     -0.33783    1.28120
  1   304     -0.30143    1.10658
  1   305     -0.26996    0.94968
  1   306     -0.26262    0.91316


Fermi level: -0.28003

No gap

Forces in eV/Ang:
  0 Pd   -0.01802    0.00019   -0.00806
  1 Pd    0.02077    0.00153    0.02373
  2 Pd    0.01289    0.00271    0.00572
  3 Pd   -0.00825   -0.00029    0.00493
  4 Pd   -0.02383   -0.01403   -0.01739
  5 Pd    0.00895    0.00643    0.00007
  6 Pd   -0.01621   -0.00598   -0.01598
  7 Pd    0.00940   -0.01287   -0.03329
  8 Pd   -0.01747   -0.01095    0.03142
  9 Pd    0.00700   -0.00040   -0.01656
 10 Pd   -0.00050    0.00495   -0.00819
 11 Pd    0.01058   -0.00039   -0.00481
 12 Pd   -0.00314   -0.00051   -0.00402
 13 Pd    0.00150   -0.00871    0.01198
 14 Pd   -0.01268    0.00234    0.00909
 15 Pd    0.01224   -0.00206    0.01656
 16 Au   -0.00554    0.00479    0.01468
 17 Pd    0.00542    0.01666    0.02618
 18 Pd   -0.02155    0.00756    0.01757
 19 Pd    0.00550    0.00799    0.01718
 20 Au    0.00741    0.00894    0.02918
 21 Pd    0.00401   -0.00437   -0.02776
 22 Pd   -0.00495   -0.00584   -0.01740
 23 Au   -0.01858    0.01403   -0.01276
 24 Au    0.01332   -0.01265   -0.01728
 25 Pd    0.01326   -0.02882   -0.00672
 26 Au    0.00482    0.00217   -0.00558
 27 Pd    0.00261   -0.01353   -0.00149
 28 Pd   -0.00375    0.01031   -0.00189
 29 Pd    0.01613   -0.00629    0.02464
 30 Pd   -0.00514   -0.01602    0.01094
 31 Pd   -0.00006    0.00277   -0.01533
 32 Au   -0.00020    0.00483    0.00003
 33 Au   -0.00426   -0.00922   -0.00516
 34 Pd    0.00515    0.01024   -0.01241
 35 Pd    0.00229    0.01912   -0.00419
 36 Pd   -0.00841    0.00958   -0.01429
 37 Au   -0.00249    0.01591    0.00809
 38 Pd    0.00597   -0.01754   -0.02798
 39 Pd    0.01140    0.00189    0.02021
 40 Au   -0.00012    0.01782    0.02283

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.895    16.895   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     76.997    76.997   1.3% ||
Hamiltonian:                                13.653     0.083   0.0% |
 Atomic:                                     3.368     2.466   0.0% |
  XC Correction:                             0.901     0.901   0.0% |
 Calculate atomic Hamiltonians:              6.877     6.877   0.1% |
 Communicate:                                0.026     0.026   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 3.242     3.242   0.1% |
LCAO initialization:                        89.335     0.640   0.0% |
 LCAO eigensolver:                           7.429     0.004   0.0% |
  Calculate projections:                     0.059     0.059   0.0% |
  DenseAtomicCorrection:                     0.040     0.040   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           0.513     0.513   0.0% |
  Potential matrix:                          6.728     6.728   0.1% |
  Sum over cells:                            0.070     0.070   0.0% |
 LCAO to grid:                              78.549    78.549   1.3% ||
 Set positions (LCAO WFS):                   2.716     0.550   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.582     1.582   0.0% |
  ST tci:                                    0.438     0.438   0.0% |
  mktci:                                     0.144     0.144   0.0% |
PWDescriptor:                                0.888     0.888   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                5853.328   285.421   4.7% |-|
 Davidson:                                4848.038   968.218  15.9% |-----|
  Apply H:                                 472.510   460.045   7.5% |--|
   HMM T:                                   12.465    12.465   0.2% |
  Subspace diag:                           831.752     0.036   0.0% |
   calc_h_matrix:                          606.021   132.300   2.2% ||
    Apply H:                               473.721   459.747   7.5% |--|
     HMM T:                                 13.974    13.974   0.2% |
   diagonalize:                             13.790    13.790   0.2% |
   rotate_psi:                             211.904   211.904   3.5% ||
  calc. matrices:                         1735.167   790.085  13.0% |----|
   Apply H:                                945.082   919.817  15.1% |-----|
    HMM T:                                  25.264    25.264   0.4% |
  diagonalize:                             457.215   457.215   7.5% |--|
  rotate_psi:                              383.177   383.177   6.3% |--|
 Density:                                  441.625     0.007   0.0% |
  Atomic density matrices:                   1.554     1.554   0.0% |
  Mix:                                     178.021   178.021   2.9% ||
  Multipole moments:                         0.097     0.097   0.0% |
  Pseudo density:                          261.946   261.938   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              261.369     1.666   0.0% |
  Atomic:                                   46.634    29.763   0.5% |
   XC Correction:                           16.870    16.870   0.3% |
  Calculate atomic Hamiltonians:           145.969   145.969   2.4% ||
  Communicate:                               0.045     0.045   0.0% |
  Poisson:                                   0.976     0.976   0.0% |
  XC 3D grid:                               66.079    66.079   1.1% |
 Orthonormalize:                            16.875     0.003   0.0% |
  calc_s_matrix:                             2.428     2.428   0.0% |
  inverse-cholesky:                          0.354     0.354   0.0% |
  projections:                               9.732     9.732   0.2% |
  rotate_psi_s:                              4.357     4.357   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      44.078    44.078   0.7% |
-------------------------------------------------------------------
Total:                                              6095.209 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 12:37:49 2023
