Hello everyone,
Thanks to the developers for providing such a versatile
open-source platform for us to use.
My question today is about using a finite electric field on a 2D buckled
structure; I want to see the SOC + electric field in version 6.4.1. I did
relax, with the following input without SOC.
1. Without SOC, when I try to do scf, nscf, and bands, do I need the
lelfiled flags still included? or just a normal bands calculation? Because
in the nscf step, if I have the flags, I can't use the specific band path,
including the high symmetry points (XGMX). I just have to use a dense mesh
in the automatic option.
2. When I do SOC + lelfiled, do I relax with lelfiled and SOC again?
3. In SOC + lelfield, for the band structure calculation, do I keep the
lelfield + SOC flags or just the SOC flags?
&CONTROL
calculation = "relax"
outdir = "./t/"
prefix = "aelec"
pseudo_dir = "./"
lelfield = .true.,
verbosity = "high"
nstep = 100
/
&SYSTEM
celldm(1) = 12,
degauss = 0.01,
ecutwfc = 90,
ecutrho = 360,
ibrav = 0,
nat = 8,
ntyp = 2,
/
&ELECTRONS
conv_thr = 1.00000e-08
electron_maxstep = 600
mixing_beta = 1.00000e-01
efield_cart(1) = 0.d0,
efield_cart(2) = 0.d0,
efield_cart(3) = 0.001
/
&IONS
ion_dynamics = 'bfgs'
/
CELL_PARAMETERS {alat= 12.93834100}
1.003011396 0.000005821 0.000000000
0.000005821 1.003011396 0.000000000
0.000000000 0.000000000 2.722061412
ATOMIC_SPECIES
Ga 69.723000 Ga.pbe-dnl-kjpaw_psl.1.0.0.UPF
P 30.973800 P.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS (crystal)
K_POINTS {automatic}
6 6 1 0 0 0
I have been stuck on this for a while, searched the forum as well,
couldn't find
a proper workflow. Kindly help and guide. Kindly point out if I am doing
anything else wrong.
Barsha Pal
Research Scholar
Department of Physics
Assam University Silchar
Silchar, India.
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