Re: [Wien] Fwd: Strain

you applied a tetragonal distortion along x but how did you manage that you still have 48 symmetry operations ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is."

Re: [Wien] Fwd: Strain

Dear Tomas and Fecher Thank you very much. It is working perfect with lattice type F and symmetry operations equal to 16. But one thing is confusing me that I applied 5 % strain to bulk Si and still it is semiconductor with gap 0.2eV. Is it correct? as 5 % is too much strain and bulk materials

Re: [Wien] Fwd: Strain

Dear Muhammad, I think that you need to do init_lapw manually and select the option restart from setrmt. Then x sgroup knows that your structure is different and suggest you a new structure with only 16 (I think) operations of symmetry. Best regards Tomas " I am sorry having no idea about

Re: [Wien] Fwd: Strain

but your structure becomes tetragonal you should reset the symmetry operations to (generate) to be recalculated during initialisation Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually

Re: [Wien] Fwd: Strain

I am sorry having no idea about it. Simply I used optimized structure and increased a by a0*1.001 and decreased b & c by keeping lattice type F. Then run init_lapw -b. On Fri, Dec 4, 2015 at 4:51 PM, Fecher, Gerhard wrote: > you applied a tetragonal distortion along x > but