Re: [Wien] changed space group of doped supercell

Thanks Dr. Blaha, One more doubt. Doping in 333SC in present work resulted break in multiplicity of a doped site from single site (m=4) in undoped SC to two sites (each with m=2) in doped SC. I was expecting same EFGs at two sites (assuming same local chemical environment) as

Re: [Wien] changed space group of doped supercell

If sgroup has given you two impurity atom sites, then their environment is different as that is what sgroup (and other code such as nn) looks at. Hence their EFG is different. If their environment was truly the same then sgroup would have merged them to one, with perhaps a change in cell.. How

Re: [Wien] calculation with lmbj potential

Hi, In principle, mBJ can not be applied to systems with vacuum or an interface (see section "Modified Becke-Johnson potential (mBJ) for band gaps" in the user's guide). An alternative is to use lmBJ as you did, but convergence was not possible. Another possibility is to use mBJ, but by

Re: [Wien] changed space group of doped supercell

That's perfectly ok. You have to distinguish between a lattice (which describes the periodicity) and a spacegroup (which includes possible point symmetry operations like rotations,...) If you put atoms randomly into a cubic box, the lattice is still cubic, but the spacegroup will be P1.

[Wien] changed space group of doped supercell

Hello everyone, I am doing SCF calculation for impurity atom (single atom) doped 3x3x3 supercell(SC) calculation. I knw that doping of impurity atom in SC breaks its symmetry. To know the space group of impurity atom doped SC, x sgroup was performed and new case.struct file is

Re: [Wien] hf error -monolayer

Dear , *) You mentioned that the first bulk MoS2 calculation worked also with hf, but the second one not. What is the difference between them ? No difference between them *)Did you use the init_hf script properly ? I think yes. I do : 1) pbe calculation + save_lapw