<div dir="ltr">Actually I downloaded structure from COD base. So you are write its space group is fd3m and structure is Title <div>F LATTICE,NONEQUIV.ATOMS: 1 227_Fd-3m </div><div>MODE OF CALC=RELA unit=ang </div><div> 10.263031 10.263031 10.263031 90.000000 90.000000 90.000000</div><div>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000</div><div> MULT= 4 ISPLIT= 8</div><div>ATOM -1:X= 0.00000000 Y=0.25000000 Z=0.25000000</div><div>ATOM -1:X= 0.25000000 Y=0.25000000 Z=0.00000000</div><div>ATOM -1:X= 0.25000000 Y=0.00000000 Z=0.25000000</div><div>Si NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 14.0</div><div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000</div><div> 0.0000000 1.0000000 0.0000000</div><div> 0.0000000 0.0000000 1.0000000</div> 0 NUMBER OF SYMMETRY OPERATIONS . <div><br></div><div>But strain application ((a =5.49 , b= 5.43 , c = 5.38)) does not allow fd-3m, definitely symmetry changed. If is make it primitive, it will be ok or not? </div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Sep 10, 2015 at 4:24 PM, Fecher, Gerhard <span dir="ltr"><<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Then<br>
<a href="https://www.webelements.com/silicon/crystal_structure.html" rel="noreferrer" target="_blank">https://www.webelements.com/silicon/crystal_structure.html</a><br>
is wrong !<br>
<br>
Before you start calculations you should know the crystal structure very well and you should know about symmetry and space groups.<br>
<span class=""><br>
Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
________________________________________<br>
Von: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von Muhammad Sajjad [<a href="mailto:sajjadpu@gmail.com">sajjadpu@gmail.com</a>]<br>
</span>Gesendet: Donnerstag, 10. September 2015 14:51<br>
<span class="">An: A Mailing list for WIEN2k users<br>
Betreff: Re: [Wien] Si under strain<br>
<br>
</span>It is 216_F-43m<br>
<div><div class="h5"><br>
On Thu, Sep 10, 2015 at 1:51 PM, Muhammad Sajjad <<a href="mailto:sajjadpu@gmail.com">sajjadpu@gmail.com</a><mailto:<a href="mailto:sajjadpu@gmail.com">sajjadpu@gmail.com</a>>> wrote:<br>
Here is the structure file script.<br>
<br>
<br>
Title<br>
F LATTICE,NONEQUIV.ATOMS: 2 216_F-43m<br>
MODE OF CALC=RELA unit=ang<br>
10.263031 10.263031 10.263031 90.000000 90.000000 90.000000<br>
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
MULT= 1 ISPLIT= 2<br>
Si NPT= 781 R0=0.00010000 RMT= 2.21 Z: 14.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM 2: X=0.25000000 Y=0.25000000 Z=0.25000000<br>
MULT= 1 ISPLIT= 2<br>
Si NPT= 781 R0=0.00010000 RMT= 2.21 Z: 14.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
24 NUMBER OF SYMMETRY OPERATIONS<br>
1 0 0 0.00000000<br>
0-1 0 0.00000000<br>
0 0-1 0.00000000<br>
1<br>
1 0 0 0.00000000<br>
0 0-1 0.00000000<br>
0-1 0 0.00000000<br>
2<br>
0 1 0 0.00000000<br>
-1 0 0 0.00000000<br>
0 0-1 0.00000000<br>
3<br>
0 0 1 0.00000000<br>
-1 0 0 0.00000000<br>
0-1 0 0.00000000<br>
4<br>
0 1 0 0.00000000<br>
0 0-1 0.00000000<br>
-1 0 0 0.00000000<br>
5<br>
0 0 1 0.00000000<br>
0-1 0 0.00000000<br>
-1 0 0 0.00000000<br>
6<br>
0-1 0 0.00000000<br>
1 0 0 0.00000000<br>
0 0-1 0.00000000<br>
7<br>
0 0-1 0.00000000<br>
1 0 0 0.00000000<br>
0-1 0 0.00000000<br>
8<br>
-1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
0 0-1 0.00000000<br>
9<br>
-1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
0-1 0 0.00000000<br>
10<br>
0-1 0 0.00000000<br>
0 0-1 0.00000000<br>
1 0 0 0.00000000<br>
11<br>
0 0-1 0.00000000<br>
0-1 0 0.00000000<br>
1 0 0 0.00000000<br>
12<br>
0 0 1 0.00000000<br>
0 1 0 0.00000000<br>
1 0 0 0.00000000<br>
13<br>
0 1 0 0.00000000<br>
0 0 1 0.00000000<br>
1 0 0 0.00000000<br>
14<br>
-1 0 0 0.00000000<br>
0 0-1 0.00000000<br>
0 1 0 0.00000000<br>
15<br>
-1 0 0 0.00000000<br>
0-1 0 0.00000000<br>
0 0 1 0.00000000<br>
16<br>
0 0 1 0.00000000<br>
1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
17<br>
0 1 0 0.00000000<br>
1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
18<br>
0 0-1 0.00000000<br>
0 1 0 0.00000000<br>
-1 0 0 0.00000000<br>
19<br>
0-1 0 0.00000000<br>
0 0 1 0.00000000<br>
-1 0 0 0.00000000<br>
20<br>
0 0-1 0.00000000<br>
-1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
21<br>
0-1 0 0.00000000<br>
-1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
22<br>
1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
0 1 0 0.00000000<br>
23<br>
1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
0 0 1 0.00000000<br>
24<br>
<br>
<br>
</div></div><div><div class="h5">On Wed, Sep 9, 2015 at 10:52 PM, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a><mailto:<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>>> wrote:<br>
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>
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<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>
<br>
On 9/9/2015 8:48 AM, Muhammad Sajjad wrote:<br>
Dear user<br>
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.<br>
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.<br>
In VASP POSCAR is<br>
cubic diamond<br>
5.50000000000000<br>
0.0000000000000000 0.4969432792132343 0.4969432792132343<br>
0.4969432792132343 0.0000000000000000 0.4969432792132343<br>
0.4969432792132343 0.4969432792132343 0.0000000000000000<br>
Si<br>
2<br>
Direct<br>
0.8750000000000000 0.8750000000000000 0.8750000000000000<br>
0.1250000000000000 0.1250000000000000 0.1250000000000000<br>
<br>
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.<br>
I do not know how to apply strain in POSCAR.<br>
Could you please guide me?<br>
<br>
Kind Regards<br>
Muhammad Sajjad<br>
Post Doctoral Fellow<br>
KAUST, KSA.<br>
<br>
_______________________________________________<br>
Wien mailing list<br>
</div></div><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>><br>
<div class="HOEnZb"><div class="h5"><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
<br>
<br>
<br>
--<br>
Kind Regards<br>
Muhammad Sajjad<br>
Post Doctoral Fellow<br>
KAUST, KSA.<br>
<br>
<br>
<br>
--<br>
Kind Regards<br>
Muhammad Sajjad<br>
Post Doctoral Fellow<br>
KAUST, KSA.<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</div></div></blockquote></div><br><br clear="all"><div><br></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>