Otherwise, try other set of parameters.
I would say that for LDA overestimation of lattice constant is not OK.
(Although I cannot guarantee that this is the case for SmTe)
Normally, LDA lattice constant should be 1% smaller than expt, while in
GGA up to 2% overestimation is OK.
- [SIESTA-L] Overestimation of optimized lattice constant f... Nidhi Sharma
- Re: [SIESTA-L] Overestimation of optimized lattice c... N H
- Re: [SIESTA-L] Overestimation of optimized lattice c... Eduardo Anglada
- Re: [SIESTA-L] Overestimation of optimized latti... Oleksandr Voznyy

