[QE-users] specifying in input file what states I want to treat as semi-core

Caraiani Claudiu caraiani.claudiu at gmail.com
Mon Feb 11 23:58:52 CET 2019


Hi,

I have a question about how specify in my input file the states that I want
to treat as semi-core. More specifically, I quote the following paragraph
from Ref 1, page 5, bottom of first column,

"We use norm-conserving pseudopotentials and include the Mo 4s and 4p semicore
states and the 4d valence state."

I didn't find any example or command in the user manual.

Thank you!

References
1. D. Qiu, F. H. da Jornada, S. G. Louie, Screening and Many-Body Effects
in Two-Dimensional Crystals: Monolayer MoS2,
https://arxiv.org/pdf/1605.08733.pdf
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