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

User:   lacmarco@node502.cluster
Date:   Mon Mar 27 09:17:57 2023
Arch:   x86_64
Pid:    31477
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -8524450.570200

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: 187.00 MiB
  Calculator: 496.29 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: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 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: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 Au     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 Au     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 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Au     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     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  39 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 09:20:27  -149.742021
iter:   2 09:21:22  -140.978057  -1.28  -1.20
iter:   3 09:22:16  -154.728488  -1.40  -1.26
iter:   4 09:23:11  -133.574272  -1.45  -1.21
iter:   5 09:24:07  -124.169503  -0.63  -1.33
iter:   6 09:25:02  -119.524902  -1.75  -1.70
iter:   7 09:25:56  -117.700848  -2.22  -1.80
iter:   8 09:26:50  -117.766775  -1.85  -1.85
iter:   9 09:27:46  -116.066822  -2.54  -1.92
iter:  10 09:28:43  -115.796229  -2.64  -2.03
iter:  11 09:29:39  -115.608237  -2.85  -2.09
iter:  12 09:30:35  -115.412163  -3.09  -2.18
iter:  13 09:31:31  -115.363526c -2.92  -2.29
iter:  14 09:32:26  -115.279507c -3.34  -2.46
iter:  15 09:33:22  -115.259221c -3.81  -2.61
iter:  16 09:34:18  -115.244878c -4.02  -2.70
iter:  17 09:35:13  -115.248346c -3.79  -2.75
iter:  18 09:36:08  -115.241020c -4.00  -2.82
iter:  19 09:37:03  -115.231541c -4.63  -2.86
iter:  20 09:37:58  -115.233693c -4.78  -3.00
iter:  21 09:38:54  -115.229810c -4.67  -3.09
iter:  22 09:39:52  -115.229429c -4.99  -3.36
iter:  23 09:40:48  -115.228895c -5.86  -3.48
iter:  24 09:41:44  -115.228404c -5.23  -3.56
iter:  25 09:42:41  -115.228553c -5.69  -3.60
iter:  26 09:43:37  -115.228145c -6.12  -3.75
iter:  27 09:44:32  -115.228273c -6.46  -3.90
iter:  28 09:45:28  -115.228294c -6.46  -3.93
iter:  29 09:46:25  -115.228382c -6.90  -3.97
iter:  30 09:47:21  -115.228485c -6.90  -4.02c
iter:  31 09:48:17  -115.228379c -6.56  -4.07c
iter:  32 09:49:13  -115.228482c -6.30  -3.84
iter:  33 09:50:09  -115.228434c -7.19  -4.24c
iter:  34 09:51:05  -115.228344c -6.67  -4.33c
iter:  35 09:52:02  -115.228286c -7.35  -4.53c
iter:  36 09:52:58  -115.228296c -7.87c -4.64c

Converged after 36 iterations.

Dipole moment: (-2.507367, 0.102618, 0.007117) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -185.416849
Potential:      +16.127858
External:        +0.000000
XC:             +58.094138
Entropy (-ST):   -2.219303
Local:           -2.923793
--------------------------
Free energy:   -116.337948
Extrapolated:  -115.228296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49582    1.38180
  0   299     -0.46412    1.23895
  0   300     -0.44230    1.13375
  0   301     -0.42149    1.03049

  1   298     -0.42564    1.05125
  1   299     -0.41264    0.98628
  1   300     -0.40403    0.94330
  1   301     -0.36749    0.76497


Fermi level: -0.41539

No gap

Forces in eV/Ang:
  0 Au    0.00035   -0.00397   -0.32984
  1 Pd   -0.00154    0.16106    0.15443
  2 Pd    0.00834    0.29797   -0.03942
  3 Pd    0.11913    0.00215    0.05599
  4 Au   -0.00174   -0.00852   -0.00378
  5 Pd   -0.00887   -0.14317   -0.10193
  6 Pd   -0.09824    0.16188    0.05922
  7 Pd    0.14988    0.12304    0.05937
  8 Au    0.13287    0.12311    0.36772
  9 Pd    0.07919   -0.05451   -0.07633
 10 Pd   -0.00929    0.00881    0.21671
 11 Pd   -0.00500   -0.16075    0.15897
 12 Pd    0.00558   -0.29989   -0.07267
 13 Pd   -0.11515   -0.00450   -0.22053
 14 Pd   -0.13164    0.00366   -0.17808
 15 Pd   -0.13402    0.13989   -0.27069
 16 Pd    0.04179   -0.16771   -0.04515
 17 Au   -0.33491   -0.17916    0.30160
 18 Pd   -0.03635   -0.06179   -0.03414
 19 Pd   -0.04574    0.04941    0.05088
 20 Au   -0.00031    0.00196   -0.30879
 21 Pd    0.00218    0.17112    0.14432
 22 Pd   -0.00294    0.06335   -0.06466
 23 Pd   -0.12645    0.00426    0.08576
 24 Pd    0.00084    0.11966   -0.13850
 25 Pd    0.00688   -0.00220   -0.00285
 26 Pd    0.12008   -0.22423    0.18925
 27 Pd   -0.14723    0.27518   -0.05496
 28 Pd   -0.08180    0.20618   -0.02798
 29 Pd   -0.11040    0.08985   -0.21163
 30 Pd    0.00851    0.00211    0.22906
 31 Pd    0.00675   -0.17409    0.15383
 32 Pd   -0.00174   -0.05446   -0.09444
 33 Pd    0.11167   -0.00724   -0.19645
 34 Au    0.17297   -0.17043   -0.36681
 35 Pd    0.14478    0.00980   -0.15139
 36 Au   -0.04734    0.32650    0.11747
 37 Pd    0.23616   -0.29273    0.06314
 38 Pd    0.05248   -0.19996    0.10389
 39 Au    0.05183   -0.13127    0.50113

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988245   -0.000397    9.967016    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993504    2.021553   10.015443    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989044    2.035244   12.001505    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005571    0.000215   12.011046    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988036   -0.000852   14.010518    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992770    1.991131   14.000703    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978386    2.021636   16.022265    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008645    0.012304   16.022279    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.001496    0.012311   18.058562    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.001576    1.999996   18.014158    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987281    4.011777   10.021671    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993157    6.000268   10.015897    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988767    5.986354   11.998181    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982142    4.010446   11.983395    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975046    4.011262   13.993088    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980255    6.030331   13.983826    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992388    5.999572   16.011828    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.960166    3.992979   16.046502    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.984575    4.004716   18.018377    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989083    6.021284   18.026878    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.999074    0.000196    9.969121    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982980    2.022559   10.014432    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.998811    2.011782   11.998982    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.970117    0.000426   12.014024    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999188    0.011966   13.997045    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983450    2.005228   14.010610    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.011113    1.983025   16.035268    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.968038    0.027518   16.010847    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.990925    0.020618   18.018992    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.971722    2.014433   18.000627    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999955    4.011106   10.022906    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983437    5.998934   10.015383    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.998931    6.010897   11.996004    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.993929    4.010171   11.985803    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.016401    3.993852   13.974214    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.997240    6.017323   13.995756    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.994370    6.048993   16.028090    ( 0.0000,  0.0000,  0.0000)
  37 Pd     1.006378    3.981622   16.022657    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.004353    3.990899   18.032180    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.987945    6.003216   18.071903    ( 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 09:54:21  -121.517983  -1.65
iter:   2 09:55:18  -161.402959  -1.18  -1.83
iter:   3 09:56:13  -119.804953  -1.82  -1.40
iter:   4 09:57:12  -115.765150  -2.21  -2.00
iter:   5 09:58:12  -115.532955  -3.01  -2.44
iter:   6 09:59:10  -115.521852c -3.20  -2.56
iter:   7 10:00:08  -115.455971c -3.66  -2.53
iter:   8 10:01:06  -115.381238c -3.57  -2.63
iter:   9 10:02:04  -115.365950c -4.19  -2.90
iter:  10 10:03:01  -115.362701c -4.34  -3.07
iter:  11 10:03:59  -115.360366c -4.74  -3.20
iter:  12 10:04:57  -115.360120c -4.81  -3.32
iter:  13 10:05:55  -115.361755c -5.25  -3.40
iter:  14 10:06:54  -115.360221c -5.51  -3.45
iter:  15 10:07:53  -115.360031c -5.39  -3.50
iter:  16 10:08:51  -115.359458c -5.51  -3.73
iter:  17 10:09:49  -115.359392c -5.69  -3.93
iter:  18 10:10:47  -115.359443c -6.20  -4.00
iter:  19 10:11:45  -115.359137c -6.65  -4.04c
iter:  20 10:12:44  -115.359313c -6.72  -4.12c
iter:  21 10:13:42  -115.359148c -6.51  -4.20c
iter:  22 10:14:40  -115.359179c -7.06  -4.36c
iter:  23 10:15:38  -115.359185c -7.35  -4.44c
iter:  24 10:16:36  -115.359208c -7.10  -4.49c
iter:  25 10:17:34  -115.359396c -7.31  -4.63c
iter:  26 10:18:32  -115.359254c -7.51c -4.37c

Converged after 26 iterations.

Dipole moment: (-2.122976, -3.746463, 0.005791) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -190.915425
Potential:      +20.930637
External:        +0.000000
XC:             +58.691372
Entropy (-ST):   -2.224118
Local:           -2.953778
--------------------------
Free energy:   -116.471313
Extrapolated:  -115.359254

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49969    1.37362
  0   299     -0.47778    1.27576
  0   300     -0.44788    1.13280
  0   301     -0.42575    1.02293

  1   298     -0.42421    1.01524
  1   299     -0.41317    0.96006
  1   300     -0.40171    0.90301
  1   301     -0.37617    0.77874


Fermi level: -0.42117

No gap

Forces in eV/Ang:
  0 Au   -0.00724    0.00437   -0.07243
  1 Pd   -0.00409    0.03570    0.06497
  2 Pd   -0.00597   -0.05636   -0.02351
  3 Pd   -0.01363    0.01848   -0.12720
  4 Au   -0.01757    0.03450   -0.00512
  5 Pd    0.00348    0.04502    0.00717
  6 Pd   -0.00831   -0.10946   -0.01055
  7 Pd   -0.09161    0.05492   -0.01187
  8 Au   -0.00172    0.03359    0.13113
  9 Pd    0.03913   -0.05370    0.05332
 10 Pd   -0.00920   -0.00108   -0.03018
 11 Pd   -0.00533   -0.03582    0.06390
 12 Pd   -0.00883    0.05220   -0.08032
 13 Pd    0.01178   -0.01467    0.02414
 14 Pd    0.01573   -0.01982   -0.05040
 15 Pd    0.05552   -0.09458   -0.01394
 16 Pd   -0.07383    0.07806    0.05355
 17 Au    0.18890    0.02146   -0.13898
 18 Pd   -0.06801   -0.02931    0.14451
 19 Pd   -0.02493    0.03211    0.04119
 20 Au    0.00602    0.00772   -0.18101
 21 Pd    0.00531    0.04025    0.06227
 22 Pd    0.00317   -0.05920   -0.11060
 23 Pd    0.01276    0.01951   -0.07602
 24 Pd    0.01313    0.01192   -0.08571
 25 Pd    0.03507   -0.01795   -0.07363
 26 Pd   -0.04347    0.09617   -0.06499
 27 Pd    0.09319   -0.04882    0.07520
 28 Pd    0.00329    0.08465    0.11596
 29 Pd   -0.02767    0.01257   -0.01179
 30 Pd    0.00887   -0.00423    0.07891
 31 Pd    0.00625   -0.04264    0.06779
 32 Pd    0.00678    0.03475   -0.04174
 33 Pd    0.01039   -0.01429   -0.04776
 34 Au   -0.08247    0.06558    0.15908
 35 Pd   -0.02731   -0.02258    0.02500
 36 Au    0.04736   -0.17032   -0.04967
 37 Pd   -0.09013    0.07858   -0.01645
 38 Pd    0.02789   -0.05313   -0.01535
 39 Au    0.02568   -0.01400    0.18684

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.987555   -0.000041    9.954784    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993086    2.027559   10.024149    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988605    2.034610   11.998619    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006171    0.002023   11.999739    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.986322    0.002322   14.009966    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992963    1.993157   13.999758    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976016    2.013726   16.022201    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.002256    0.019544   16.022092    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.003459    0.017505   18.077033    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006599    1.993971   18.018051    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986249    4.011814   10.022246    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992565    5.994257   10.024573    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988009    5.986558   11.989310    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981428    4.008966   11.982179    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974446    4.009419   13.985400    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.983436    6.023498   13.978153    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985974    6.004376   16.016242    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.972926    3.992168   16.037999    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.977467    4.000915   18.031696    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985959    6.025157   18.031645    ( 0.0000,  0.0000,  0.0000)
  20 Au     6.999646    0.000968    9.946809    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983524    2.029162   10.022718    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999068    2.007117   11.987335    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.969316    0.002367   12.008103    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.000462    0.015026   13.986603    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.986925    2.003470   14.003500    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.008865    1.988661   16.032063    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.974621    0.027241   16.017182    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.989930    0.032042   18.029670    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.967298    2.017078   17.996106    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.000943    4.010733   10.034146    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.984145    5.992055   10.024351    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999554    6.013358   11.990486    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.996715    4.008685   11.978073    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.011259    3.997414   13.983602    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.996939    6.015314   13.995730    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.998156    6.037881   16.025206    ( 0.0000,  0.0000,  0.0000)
  37 Pd     1.001513    3.984473   16.022090    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.007869    3.982599   18.032371    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.991239    5.999770   18.097856    ( 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 10:19:59  -117.478323  -2.48
iter:   2 10:20:57  -140.156742  -1.56  -2.04
iter:   3 10:21:55  -117.519735  -2.17  -1.55
iter:   4 10:22:52  -115.496133  -2.63  -2.14
iter:   5 10:23:50  -115.412296  -3.49  -2.76
iter:   6 10:24:48  -115.399987c -4.02  -3.00
iter:   7 10:25:46  -115.394034c -4.55  -3.10
iter:   8 10:26:45  -115.396718c -4.51  -3.28
iter:   9 10:27:44  -115.389730c -5.00  -3.19
iter:  10 10:28:43  -115.388844c -5.54  -3.53
iter:  11 10:29:42  -115.389438c -5.60  -3.66
iter:  12 10:30:40  -115.388322c -5.72  -3.69
iter:  13 10:31:39  -115.388450c -6.00  -3.84
iter:  14 10:32:36  -115.388411c -6.17  -4.00
iter:  15 10:33:34  -115.388080c -6.55  -4.12c
iter:  16 10:34:32  -115.388261c -6.34  -4.07c
iter:  17 10:35:30  -115.388082c -6.76  -4.19c
iter:  18 10:36:28  -115.388128c -7.01  -4.41c
iter:  19 10:37:28  -115.388039c -7.31  -4.44c
iter:  20 10:38:28  -115.388032c -7.40c -4.66c

Converged after 20 iterations.

Dipole moment: (-2.026267, -5.327013, 0.006637) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -193.008023
Potential:      +22.620109
External:        +0.000000
XC:             +59.045709
Entropy (-ST):   -2.221324
Local:           -2.935165
--------------------------
Free energy:   -116.498694
Extrapolated:  -115.388032

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50322    1.37964
  0   299     -0.47933    1.27307
  0   300     -0.45036    1.13449
  0   301     -0.42689    1.01799

  1   298     -0.42424    1.00473
  1   299     -0.41202    0.94370
  1   300     -0.39956    0.88187
  1   301     -0.38188    0.79586


Fermi level: -0.42329

No gap

Forces in eV/Ang:
  0 Au   -0.01044    0.00818   -0.04290
  1 Pd   -0.01339    0.01297    0.01065
  2 Pd    0.00914   -0.07844   -0.01644
  3 Pd   -0.02786    0.00054   -0.07170
  4 Au    0.02084   -0.03587   -0.04851
  5 Pd   -0.00133    0.00485   -0.03093
  6 Pd    0.01756    0.00793    0.02004
  7 Pd   -0.00542   -0.03691   -0.01364
  8 Au   -0.02075    0.01531    0.09162
  9 Pd    0.00399    0.00734    0.02203
 10 Pd    0.00699   -0.00900   -0.05777
 11 Pd    0.00246   -0.00980    0.01726
 12 Pd   -0.00372    0.08512   -0.00407
 13 Pd    0.02251   -0.01515    0.05986
 14 Pd    0.01024    0.00209    0.01893
 15 Pd   -0.00773    0.00937   -0.00068
 16 Pd   -0.01888    0.01420    0.06152
 17 Au   -0.04072    0.02912    0.01207
 18 Pd    0.00601   -0.03498    0.01793
 19 Pd   -0.00173    0.00761   -0.02906
 20 Au    0.01093   -0.00806   -0.12694
 21 Pd    0.01250   -0.00040    0.00233
 22 Pd    0.00199   -0.01895   -0.00959
 23 Pd    0.02297   -0.00783   -0.07774
 24 Pd    0.00118   -0.01710    0.00589
 25 Pd   -0.01660    0.01444   -0.03953
 26 Pd    0.00098   -0.01264   -0.07099
 27 Pd   -0.00254   -0.07729    0.07370
 28 Pd    0.01996   -0.00107    0.01257
 29 Pd   -0.00461   -0.00089   -0.00260
 30 Pd   -0.00197    0.00271    0.02338
 31 Pd   -0.00322    0.00186    0.01568
 32 Pd    0.01344    0.03726   -0.00442
 33 Pd   -0.03711   -0.00381    0.07114
 34 Au    0.01468   -0.00773   -0.02912
 35 Pd   -0.00653    0.00265   -0.00848
 36 Au    0.04128    0.04130    0.06537
 37 Pd    0.00607    0.05817   -0.00208
 38 Pd    0.00875   -0.00682    0.00394
 39 Au   -0.01681    0.01618    0.09184

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.985987    0.001100    9.943333    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991253    2.032174   10.029525    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989596    2.025766   11.995279    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003409    0.002817   11.986560    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988219   -0.000900   14.003713    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992841    1.994016   13.995154    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976875    2.012186   16.024889    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.999618    0.018315   16.020552    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.002175    0.021942   18.097156    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.009396    1.992278   18.022040    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986671    4.010746   10.016138    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992616    5.990035   10.030775    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987268    5.996052   11.985000    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983496    4.006482   11.988278    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974974    4.008959   13.984008    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.983228    6.022480   13.974776    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.981241    6.007405   16.025459    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.971664    3.994773   16.037270    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.975247    3.994826   18.039086    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984326    6.027830   18.030129    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.001229    0.000282    9.921002    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.985300    2.032394   10.026855    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999406    2.003154   11.981265    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.971363    0.002182   11.996432    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.001117    0.014580   13.982651    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.986273    2.004554   13.995756    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.008552    1.988475   16.022705    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.976360    0.018595   16.028636    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.991697    0.037242   18.035368    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.964544    2.018363   17.993175    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.001123    4.010930   10.042395    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.984052    5.988883   10.030452    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.001463    6.018751   11.987382    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.993645    4.007593   11.983075    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.011699    3.997218   13.982317    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.996564    6.014881   13.994088    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.004602    6.039838   16.032621    ( 0.0000,  0.0000,  0.0000)
  37 Pd     1.001236    3.991703   16.021849    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.010554    3.977687   18.033334    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.990661    5.999905   18.121493    ( 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 10:39:54  -116.265444  -2.68
iter:   2 10:40:53  -127.391264  -1.95  -2.22
iter:   3 10:41:52  -116.131919  -2.48  -1.72
iter:   4 10:42:50  -115.433838  -3.06  -2.37
iter:   5 10:43:49  -115.413625  -3.91  -2.98
iter:   6 10:44:47  -115.407565c -4.38  -3.16
iter:   7 10:45:47  -115.407570c -4.95  -3.38
iter:   8 10:46:46  -115.404959c -4.98  -3.37
iter:   9 10:47:45  -115.405010c -5.63  -3.58
iter:  10 10:48:45  -115.404310c -5.92  -3.62
iter:  11 10:49:44  -115.404128c -5.48  -3.77
iter:  12 10:50:43  -115.404964c -6.16  -4.01c
iter:  13 10:51:42  -115.403933c -6.18  -3.84
iter:  14 10:52:41  -115.403739c -6.27  -3.94
iter:  15 10:53:39  -115.403717c -6.61  -4.29c
iter:  16 10:54:39  -115.403827c -7.08  -4.46c
iter:  17 10:55:37  -115.403784c -7.41c -4.60c

Converged after 17 iterations.

Dipole moment: (-1.892825, -5.181258, 0.006289) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -195.268015
Potential:      +24.482476
External:        +0.000000
XC:             +59.424141
Entropy (-ST):   -2.217398
Local:           -2.933687
--------------------------
Free energy:   -116.512484
Extrapolated:  -115.403784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51116    1.39542
  0   299     -0.48279    1.26955
  0   300     -0.45517    1.13740
  0   301     -0.43042    1.01450

  1   298     -0.42708    0.99781
  1   299     -0.41363    0.93067
  1   300     -0.40011    0.86382
  1   301     -0.38884    0.80899


Fermi level: -0.42752

No gap

Forces in eV/Ang:
  0 Au   -0.00376    0.00169   -0.05566
  1 Pd   -0.00405    0.00514   -0.03109
  2 Pd   -0.00188   -0.01069   -0.01277
  3 Pd    0.02028   -0.00594   -0.03797
  4 Au   -0.01455   -0.01173    0.01284
  5 Pd   -0.00444   -0.01684   -0.01280
  6 Pd   -0.00265   -0.00707    0.00002
  7 Pd   -0.00188   -0.02725    0.00668
  8 Au   -0.00778    0.01173    0.05261
  9 Pd    0.00481    0.01590    0.00297
 10 Pd    0.00216   -0.00074   -0.01208
 11 Pd    0.00260   -0.00713   -0.01593
 12 Pd   -0.00036   -0.00082   -0.00070
 13 Pd   -0.01927    0.00766    0.03127
 14 Pd    0.00101    0.01212    0.01340
 15 Pd    0.00699    0.01881    0.01963
 16 Pd   -0.00660    0.00911    0.04526
 17 Au   -0.03638    0.02034    0.02997
 18 Pd    0.01313   -0.01883    0.00385
 19 Pd    0.00237    0.00376   -0.00880
 20 Au    0.00189   -0.00233   -0.06496
 21 Pd    0.00693    0.00193   -0.03278
 22 Pd   -0.00209   -0.03853    0.00413
 23 Pd   -0.00994   -0.00333   -0.04205
 24 Pd    0.00436   -0.02381    0.01505
 25 Pd    0.00782   -0.02881    0.01959
 26 Pd    0.00765   -0.02255   -0.03245
 27 Pd    0.02141   -0.01192    0.01163
 28 Pd    0.00329   -0.00175    0.00887
 29 Pd   -0.00404   -0.00015    0.00567
 30 Pd   -0.00258    0.00467   -0.01020
 31 Pd    0.00047   -0.00358   -0.02456
 32 Pd   -0.00339    0.03860    0.00750
 33 Pd    0.02226    0.00604    0.03901
 34 Au    0.00517    0.01382   -0.01483
 35 Pd    0.00090    0.02117   -0.00958
 36 Au   -0.00138    0.03001    0.03805
 37 Pd    0.02032    0.01737    0.00809
 38 Pd   -0.00748    0.00286    0.00478
 39 Au   -0.01005    0.00156    0.06320

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.984520    0.001960    9.925953    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.989686    2.036686   10.029192    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989634    2.020312   11.990997    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005734    0.002655   11.971920    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.986295   -0.003447   14.002878    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992109    1.992019   13.990714    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976139    2.008614   16.026130    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996755    0.015288   16.020968    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.000981    0.027199   18.119443    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.012721    1.992557   18.025148    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986942    4.010173   10.011874    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992906    5.985373   10.033246    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.986703    5.999834   11.980734    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981003    4.006251   11.995468    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975078    4.010261   13.983476    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.984889    6.023545   13.974759    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976566    6.011198   16.037850    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.967992    3.998803   16.040033    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.974605    3.988105   18.046188    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.983172    6.030617   18.029262    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.002373   -0.000206    9.893340    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.987336    2.035935   10.025589    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999278    1.994128   11.976331    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.970330    0.002043   11.983150    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.002421    0.011428   13.980624    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.988101    1.999963   13.993749    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.009230    1.985889   16.012769    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982020    0.013092   16.037059    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.992675    0.042278   18.041893    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.961473    2.019653   17.991454    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.001039    4.011680   10.047397    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.984268    5.985031   10.031556    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.001911    6.027893   11.985765    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.996679    4.007712   11.989462    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.011662    4.000037   13.981246    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.996629    6.017620   13.991644    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.008100    6.043185   16.041452    ( 0.0000,  0.0000,  0.0000)
  37 Pd     1.003461    3.998067   16.022976    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.011454    3.973726   18.034692    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.989649    5.999228   18.149015    ( 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 10:57:04  -115.887677  -2.72
iter:   2 10:58:03  -121.009164  -2.29  -2.36
iter:   3 10:59:02  -115.665219  -2.70  -1.88
iter:   4 11:00:00  -115.427674  -3.48  -2.58
iter:   5 11:00:59  -115.421517c -4.13  -3.11
iter:   6 11:01:58  -115.414999c -4.58  -3.17
iter:   7 11:02:57  -115.413081c -5.07  -3.40
iter:   8 11:03:56  -115.412472c -5.28  -3.56
iter:   9 11:04:56  -115.413267c -5.59  -3.66
iter:  10 11:05:55  -115.412013c -5.71  -3.69
iter:  11 11:06:56  -115.412188c -6.10  -3.91
iter:  12 11:07:56  -115.412071c -6.37  -4.07c
iter:  13 11:08:57  -115.411894c -6.64  -4.25c
iter:  14 11:09:59  -115.411962c -6.55  -4.26c
iter:  15 11:11:00  -115.411881c -7.01  -4.48c
iter:  16 11:12:01  -115.411951c -7.39  -4.61c
iter:  17 11:13:03  -115.411901c -7.65c -4.67c

Converged after 17 iterations.

Dipole moment: (-1.715341, -4.986723, 0.006888) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -198.278651
Potential:      +26.988362
External:        +0.000000
XC:             +59.932747
Entropy (-ST):   -2.213370
Local:           -2.947674
--------------------------
Free energy:   -116.518586
Extrapolated:  -115.411901

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51689    1.40379
  0   299     -0.48550    1.26474
  0   300     -0.46012    1.14331
  0   301     -0.43338    1.01059

  1   298     -0.43075    0.99748
  1   299     -0.41641    0.92592
  1   300     -0.40098    0.84975
  1   301     -0.39522    0.82173


Fermi level: -0.43126

No gap

Forces in eV/Ang:
  0 Au    0.00561   -0.00786   -0.02912
  1 Pd    0.00584    0.00188   -0.04477
  2 Pd   -0.00283    0.00103   -0.00065
  3 Pd   -0.00102   -0.01057    0.00728
  4 Au    0.00808   -0.01249   -0.00175
  5 Pd   -0.00559   -0.02133    0.01112
  6 Pd    0.00864    0.00377    0.00568
  7 Pd   -0.00250   -0.00506    0.02308
  8 Au    0.00105    0.00689    0.00256
  9 Pd   -0.00113    0.01244   -0.02632
 10 Pd    0.00169    0.00373    0.01194
 11 Pd    0.00408   -0.00174   -0.03651
 12 Pd    0.00952   -0.00305    0.00740
 13 Pd   -0.00754    0.00735   -0.00416
 14 Pd   -0.00027    0.01034    0.03196
 15 Pd   -0.01054    0.03271    0.02807
 16 Pd   -0.00153    0.00207    0.02559
 17 Au   -0.01796   -0.00888    0.01173
 18 Pd    0.01007   -0.00300   -0.01295
 19 Pd    0.00061    0.00446    0.00988
 20 Au   -0.00161   -0.00104   -0.00982
 21 Pd   -0.00653    0.00621   -0.04044
 22 Pd    0.00639    0.00118    0.01433
 23 Pd   -0.00136   -0.00125   -0.01054
 24 Pd    0.00423   -0.01804    0.02651
 25 Pd   -0.00460   -0.01180    0.02721
 26 Pd    0.00143   -0.01243    0.00772
 27 Pd    0.00027    0.00317    0.00718
 28 Pd    0.00065   -0.00684   -0.01478
 29 Pd   -0.00152   -0.00182   -0.00084
 30 Pd   -0.00034    0.00288   -0.00116
 31 Pd   -0.00448   -0.00372   -0.04198
 32 Pd   -0.00375    0.00243   -0.00544
 33 Pd    0.00497   -0.00486    0.00528
 34 Au    0.01105   -0.00138   -0.00539
 35 Pd   -0.00032    0.01984    0.00870
 36 Au    0.00472    0.01274    0.01853
 37 Pd    0.01076   -0.00298    0.01180
 38 Pd   -0.01222    0.01271   -0.01426
 39 Au   -0.00636   -0.00309    0.00401

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.080    16.080   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     85.757    85.757   1.2% |
Hamiltonian:                                12.318     0.065   0.0% |
 Atomic:                                     2.672     1.761   0.0% |
  XC Correction:                             0.910     0.910   0.0% |
 Calculate atomic Hamiltonians:              6.432     6.432   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 3.095     3.095   0.0% |
LCAO initialization:                        81.428     0.427   0.0% |
 LCAO eigensolver:                           7.211     0.002   0.0% |
  Calculate projections:                     0.070     0.070   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.309     0.309   0.0% |
  Potential matrix:                          6.735     6.735   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              71.966    71.966   1.0% |
 Set positions (LCAO WFS):                   1.825     0.365   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.019     1.019   0.0% |
  ST tci:                                    0.340     0.340   0.0% |
  mktci:                                     0.097     0.097   0.0% |
PWDescriptor:                                0.786     0.786   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                6691.292   455.108   6.6% |--|
 Davidson:                                5497.173  1177.919  17.0% |------|
  Apply H:                                 445.984   436.161   6.3% |--|
   HMM T:                                    9.824     9.824   0.1% |
  Subspace diag:                           936.364     0.033   0.0% |
   calc_h_matrix:                          655.927   176.409   2.5% ||
    Apply H:                               479.518   468.433   6.8% |--|
     HMM T:                                 11.085    11.085   0.2% |
   diagonalize:                             13.674    13.674   0.2% |
   rotate_psi:                             266.730   266.730   3.9% |-|
  calc. matrices:                         2021.415  1098.074  15.9% |-----|
   Apply H:                                923.341   902.606  13.0% |----|
    HMM T:                                  20.735    20.735   0.3% |
  diagonalize:                             394.865   394.865   5.7% |-|
  rotate_psi:                              520.626   520.626   7.5% |--|
 Density:                                  439.800     0.007   0.0% |
  Atomic density matrices:                   1.384     1.384   0.0% |
  Mix:                                     164.340   164.340   2.4% ||
  Multipole moments:                         0.113     0.113   0.0% |
  Pseudo density:                          273.955   273.949   4.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              277.535     1.417   0.0% |
  Atomic:                                   62.005    40.945   0.6% |
   XC Correction:                           21.061    21.061   0.3% |
  Calculate atomic Hamiltonians:           144.183   144.183   2.1% ||
  Communicate:                               0.026     0.026   0.0% |
  Poisson:                                   1.032     1.032   0.0% |
  XC 3D grid:                               68.872    68.872   1.0% |
 Orthonormalize:                            21.677     0.002   0.0% |
  calc_s_matrix:                             3.744     3.744   0.1% |
  inverse-cholesky:                          0.257     0.257   0.0% |
  projections:                              11.721    11.721   0.2% |
  rotate_psi_s:                              5.952     5.952   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      37.567    37.567   0.5% |
-------------------------------------------------------------------
Total:                                              6925.255 100.0%

Memory usage: 1001.67 MiB
Date: Mon Mar 27 11:13:22 2023
