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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