[Wien] Fwd: Strain

[Muhammad Sajjad]

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.

On Fri, Dec 4, 2015 at 4:51 PM, Fecher, Gerhard <fecher at uni-mainz.de> wrote:

> you applied a tetragonal distortion along x
> but how did you manage that you still have 48 symmetry operations ?
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [
> wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Muhammad Sajjad [
> sajjadpu at gmail.com]
> Gesendet: Freitag, 4. Dezember 2015 14:04
> An: wien
> Betreff: [Wien] Fwd: Strain
>
> Dear All
> I got Si structure from wien2k examples and after optimization it is
> SILICON
> F   LATTICE,NONEQUIV.ATOMS:  1
> MODE OF CALC=RELA unit=ang
>  10.305626 10.305626 10.305626 90.000000 90.000000 90.000000
> ATOM   1: X=0.12500000 Y=0.12500000 Z=0.12500000
>           MULT= 2          ISPLIT= 2
>        1: X=0.87500000 Y=0.87500000 Z=0.87500000
> Si         NPT=  781  R0=0.00010000 RMT= 2.22        Z: 14.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>   48      NUMBER OF SYMMETRY OPERATIONS
>
> mBJLDA gives band gap of 1.19 eV (perfect).
>
>  Now I apply strain (0.1 %) and structure is
>
> SILICON
> F   LATTICE,NONEQUIV.ATOMS:  1
> MODE OF CALC=RELA unit=ang
>  10.315932 10.300477 10.300477 90.000000 90.000000 90.000000
> ATOM  -1: X=0.12500000 Y=0.12500000 Z=0.12500000
>           MULT= 2          ISPLIT=-2
>       -1: X=0.87500000 Y=0.87500000 Z=0.87500000
> Si         NPT=  781  R0=0.00010000 RMT= 2.22        Z: 14.0
> LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
>                      1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>   48      NUMBER OF SYMMETRY OPERATIONS
> This time band structure (attached herewith) is very different and Si is
> metal.
> Kindly guide me whether I am apply strain in right way or not? Band
> Structure is
>
> Kind Regards
> Muhammad Sajjad
> Post Doctoral Fellow
> KAUST, KSA.
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-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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