[Wien] Si under strain

[Gavin Abo]

Did you send the wrong scfmbj.struct? At least for me, "x nn" of WIEN2k 
14.2 gives WARNINGS that the struct file is not okay.

username at computername:~/wiendata/scfmbj$ ls
scfmbj.struct
username at computername:~/wiendata/scfmbj$ x nn
  specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about
   1.d-5, 20)]
2
  DSTMAX:   20.0000000000000
  iix,iiy,iiz           4           4           5 41.0521240000000
    41.0521240000000        51.3151550000000

     ATOM  1  Si         ATOM  2  Si
  RMT(  1)=2.21000 AND RMT(  2)=2.21000
  SUMS TO 4.42000  LT.  NN-DIST= 4.44402

     ATOM  2  Si         ATOM  1  Si
  RMT(  2)=2.21000 AND RMT(  1)=2.21000
  SUMS TO 4.42000  LT.  NN-DIST= 4.44402
  WARNING: Mult not equal. PLEASE CHECK outputnn-file
  WARNING: Mult not equal. PLEASE CHECK outputnn-file
  WARNING: ityp not equal. PLEASE CHECK outputnn-file

   NN created a new scfmbj.struct_nn file
NN created a new CASE.STRUCT_NN FILE
0.0u 0.0s 0:01.35 0.0% 0+0k 0+32io 0pf+0w

On 9/9/2015 8:48 AM, Muhammad Sajjad wrote:
> 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.
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