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<div class="moz-cite-prefix">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.<br>
<br>
username@computername:~/wiendata/scfmbj$ ls<br>
scfmbj.struct<br>
username@computername:~/wiendata/scfmbj$ x nn<br>
specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about<br>
1.d-5, 20)]<br>
2<br>
DSTMAX: 20.0000000000000 <br>
iix,iiy,iiz 4 4 5
41.0521240000000 <br>
41.0521240000000 51.3151550000000 <br>
<br>
ATOM 1 Si ATOM 2 Si <br>
RMT( 1)=2.21000 AND RMT( 2)=2.21000<br>
SUMS TO 4.42000 LT. NN-DIST= 4.44402<br>
<br>
ATOM 2 Si ATOM 1 Si <br>
RMT( 2)=2.21000 AND RMT( 1)=2.21000<br>
SUMS TO 4.42000 LT. NN-DIST= 4.44402<br>
<font color="#ff0000"> WARNING: Mult not equal. PLEASE CHECK
outputnn-file<br>
WARNING: Mult not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file</font><br>
<br>
NN created a new scfmbj.struct_nn file<br>
NN created a new CASE.STRUCT_NN FILE<br>
0.0u 0.0s 0:01.35 0.0% 0+0k 0+32io 0pf+0w<br>
<br>
On 9/9/2015 8:48 AM, Muhammad Sajjad wrote:<br>
</div>
<blockquote
cite="mid:CA+9d70XSs=oaHfKkRKBYUmVK1V6dm0ACuaYzvBOUevx8zcajyg@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>Dear user</div>
<div>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.</div>
<div>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.</div>
<div>In VASP POSCAR is </div>
<div>cubic diamond </div>
<div> 5.50000000000000 </div>
<div> 0.0000000000000000 0.4969432792132343
0.4969432792132343</div>
<div> 0.4969432792132343 0.0000000000000000
0.4969432792132343</div>
<div> 0.4969432792132343 0.4969432792132343
0.0000000000000000</div>
<div> Si</div>
<div> 2</div>
<div>Direct</div>
<div> 0.8750000000000000 0.8750000000000000
0.8750000000000000</div>
0.1250000000000000 0.1250000000000000 0.1250000000000000
<div><br>
</div>
<div>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. </div>
<div>I do not know how to apply strain in POSCAR.</div>
<div>Could you please guide me?</div>
<div><br>
<div class="gmail_signature">
<div dir="ltr">
<div>Kind Regards</div>
<div>Muhammad Sajjad </div>
<div>Post Doctoral Fellow</div>
<div>KAUST, KSA.</div>
</div>
</div>
</div>
</div>
</blockquote>
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