[QE-users] Dipole moment correction on adsorcion energy calculations

[ignacio lizana]

Dear Quantum Espresso community:

My system consists of an interface of a perovskite and an organic molecule.
This system has 20 Angstrom of vacuum space and the slab is ubicated at the
middle of the supercell. I read the tutorial provided from Christoph Wolf (
https://christoph-wolf.at/2018/05/02/dipole-correction-in-quantum-espresso/)
and I understand the emax, eopreg and eamp parameters. However, I don 't
know how to check if these parameters have the correct values. In this
issue, what is the protocol to do this?.
The input file is attached and the detail is shown below:

 &control
    calculation='relax',
    restart_mode='from_scratch',
    pseudo_dir = '.',
    outdir='./tmp'
    prefix='SystemTest'
    forc_conv_thr = 1d-5,
    tstress = .true.,
    tprnfor = .true.,
    tefield = .true.,
    dipfield = .true.,
    disk_io = 'none'
 /
 &system
    ibrav = 0,  nat= 128, ntyp= 5,
    ecutwfc = 50.0, ecutrho = 400.0
    vdw_corr = 'grimme-d3'
    eamp = 0.002,
    edir = 3,
    emaxpos = 0.95,
    eopreg = 0.05,
 /
 &electrons
    diagonalization='cg'
    conv_thr = 1.0e-8
    mixing_beta = 0.7
 /
 &ions
  ion_dynamics = 'bfgs',
 /
! &CELL
!  cell_dynamics = 'bfgs',
!  press = 0.0,
!  press_conv_thr = 0.5,
 /

Regards

Ignacio Lizana
PhD Student
University of Concepción
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