[Wien] Si under strain

[Muhammad Sajjad]

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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