[QE-users] Interface modeling

[Ola Starkolis]

Hello superiors!

I quick question is related to the Al/DGBA interface.
I have a metal slab and DGBA organic molecule to
calculate the adsorption energy.

My question is when I optimize the slab and the molecule
am I using the same settings for both in terms of the k points
and the box geometry.

I have 4x4x1 slab and my box is 12.7x12.7x50 Angstroms.
If you have any suggestions to improve such calculations,
I would really appreciate that.

Thank you so much in advance!

Ola.

  nspin       = 1

  ecutwfc     = 35.0

  ecutrho     = 350.0

  occupations = "smearing"

  smearing    = "marzari-vanderbilt"

  smearing    = "m-v"

  degauss     = 0.01

  tot_charge  = 0.0


  ! ESM

  assume_isolated = "esm"

  esm_bc          = "bc1"


  ! DFT-D

  vdw_corr = 'grimme-d2'

/


&ELECTRONS

    electron_maxstep = 200

    conv_thr         =  1.00000e-08

    mixing_beta      =  4.00000e-01

    startingpot      = "atomic"

    startingwfc      = "atomic+random"

/


&IONS

    ion_dynamics = "bfgs"

/


&CELL

/


K_POINTS {automatic}

  4  4  1  1  1  0
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