Dear user I computed Si BS for the structure (scfmbj.struct) attached herewith. When I apply strain (a+a*0.01, b, c-c*0.01) then symmetry changes (space group 1_P1). WIth this group calculations does not run every times QTLB error appears and I have done my best to apply each solution for it. Secondly I got structure from wien2k examples. That works fine but when strain is applied then it behaves as a metal. Though this work has been done many times but I can not find my solution. I found VASP study but not wien2k study. In VASP POSCAR is cubic diamond 5.50000000000000 0.0000000000000000 0.4969432792132343 0.4969432792132343 0.4969432792132343 0.0000000000000000 0.4969432792132343 0.4969432792132343 0.4969432792132343 0.0000000000000000 Si 2 Direct 0.8750000000000000 0.8750000000000000 0.8750000000000000 0.1250000000000000 0.1250000000000000 0.1250000000000000
I changed this POSCAR to cif and used for wien2k (structure is attached TEST.struct) , then BS is correct, but after application of strain (1%) again it becomes metal. I do not know how to apply strain in POSCAR. Could you please guide me? Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
TEST.struct
Description: Binary data
scfmbj.struct
Description: Binary data
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