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@computername:~/wiendata/scfmbj$ ls
scfmbj.struct
username@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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