[QE-users] 2D correction for using pw.x with Environ

[Rabet, Sahar]

Dear QE community,

I have a question regarding using of continuum solvation model using ENVIRON with pw.x.
I am just running a relaxation simulation for an approximately large hydrocarbon (15 atoms) on a metallic surface. I did this before in a vacuum. I am now wondering by using the ENVIRON, does the dipole correction still work (tefield     = .true.,  dipfield    = .true.)? or just the implemented PBC correction in ENVIRON (PCC) is enough (pbc_correction = 'parabolic') and no need for any dipole correction? shall I consider any other correction for 2D system by using ENVIRON?

Many thanks,

Sahar Rabet

Technische Universität Braunschweig
Institut für Thermodynamik

Deutschland / Germany

p.s. following is the input file that I am using.

&ENVIRON
  !
  verbose = 0
  env_surface_tension = 11.5
  env_electrostatic = .true.
  env_pressure = 0.0
  environ_thr = 0.1
  env_static_permittivity = 5.7
  env_external_charges = 2
  !
/
&BOUNDARY
  !
  rhomax = 0.005
  rhomin = 0.0001
  solvent_mode = 'full'
  !
/
&ELECTROSTATIC
  !
  pbc_dim = 2
  solver = 'cg'
  pbc_correction = 'parabolic'
  mix = 0.5
  pbc_axis = 3
  tol = 1D-11
  auxiliary = 'none'
  !
/
EXTERNAL_CHARGES (bohr)
  2 0 0 17.1178   0.5 2 3
  2 0 0 -8.3808   0.5 2 3
-----------------------------------
&CONTROL
 calculation = 'relax'
 prefix = 'tmp',
 pseudo_dir ='',
 outdir = "./"
 restart_mode = "from_scratch"
 tprnfor=.true
 disk_io='low',
 tefield     = .true.,
 dipfield    = .true.
  /
 &SYSTEM
 ibrav = 0,
 nat=90
 ntyp=4
 vdw_corr = 'DFT-D3'
 occupations = "smearing",
 smearing    = "gaussian",
 degauss     = 0.01,
 emaxpos = 0.80
 eopreg = 0.01
 edir = 3
 ecutwfc = 50.0
 ecutrho = 400.0
 tot_charge = -4.0
  /
 &ELECTRONS
 mixing_beta=0.1,
 conv_thr=1e-06,
 mixing_mode = 'local-TF'
 electron_maxstep = 500
  /
 &IONS
  ion_dynamics="bfgs",
 /
ATOMIC_SPECIES
Cu 63.546 Cu.pbe-dn-kjpaw_psl.1.0.0.UPF
H  1.008 H.pbe-kjpaw_psl.1.0.0.UPF
O  15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF
C  12.0107 C.pbe-n-kjpaw_psl.1.0.0.UPF

CELL_PARAMETERS {angstrom}
12.69256670000000 0.00000000000000 0.00000000000000
0.00000000000000 12.69256670000000 0.00000000000000
0.00000000000000 0.00000000000000 33.59000000000000

K_POINTS {automatic}
 3 3 1 0 0 0

ATOMIC_POSITIONS {angstrom}



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