<html><body>Dear Muhammad, <br>I think that you need to do init_lapw manually and select the option<br>restart from setrmt. Then x sgroup knows that your structure is different <br>and suggest you a new structure with only 16 (I think) operations of symmetry.<br>Best regards <br>Tomas <br><br><blockquote><div><div>I am sorry having no idea about it. Simply I used optimized structure and increased a by a0*1.001 and decreased b & c by keeping lattice type F. Then run init_lapw -b.</div><div><br><div>On Fri, Dec 4, 2015 at 4:51 PM, Fecher, Gerhard <span><<a href="mailto:fecher@uni-mainz.de">fecher@uni-mainz.de</a>></span> wrote:<br><blockquote style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">you applied a tetragonal distortion along x<br>
but how did you manage that you still have 48 symmetry operations ?<br>
<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>
Gesendet: Freitag, 4. Dezember 2015 14:04<br>
An: wien<br>
Betreff: [Wien] Fwd: Strain<br>
<div><div><br>
Dear All<br>
I got Si structure from wien2k examples and after optimization it is<br>
SILICON<br>
F LATTICE,NONEQUIV.ATOMS: 1<br>
MODE OF CALC=RELA unit=ang<br>
10.305626 10.305626 10.305626 90.000000 90.000000 90.000000<br>
ATOM 1: X=0.12500000 Y=0.12500000 Z=0.12500000<br>
MULT= 2 ISPLIT= 2<br>
1: X=0.87500000 Y=0.87500000 Z=0.87500000<br>
Si NPT= 781 R0=0.00010000 RMT= 2.22 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>
48 NUMBER OF SYMMETRY OPERATIONS<br>
<br>
mBJLDA gives band gap of 1.19 eV (perfect).<br>
<br>
Now I apply strain (0.1 %) and structure is<br>
<br>
SILICON<br>
F LATTICE,NONEQUIV.ATOMS: 1<br>
MODE OF CALC=RELA unit=ang<br>
10.315932 10.300477 10.300477 90.000000 90.000000 90.000000<br>
ATOM -1: X=0.12500000 Y=0.12500000 Z=0.12500000<br>
MULT= 2 ISPLIT=-2<br>
-1: X=0.87500000 Y=0.87500000 Z=0.87500000<br>
Si NPT= 781 R0=0.00010000 RMT= 2.22 Z: 14.0<br>
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<br>
1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
48 NUMBER OF SYMMETRY OPERATIONS<br>
This time band structure (attached herewith) is very different and Si is metal.<br>
Kindly guide me whether I am apply strain in right way or not? Band Structure is<br>
<br>
Kind Regards<br>
Muhammad Sajjad<br>
Post Doctoral Fellow<br>
KAUST, KSA.<br>
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</blockquote></div><br><br><div><br></div>-- <br><div><div><div>Kind Regards</div><div>Muhammad Sajjad </div><div>Post Doctoral Fellow</div><div>KAUST, KSA.</div></div></div>
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