[Wien] Si under strain

[Fecher, Gerhard]

Gavin you are right,
I still use it as an example on how to make Si a metal.

Seems nowadys symmetry is not teached anymore :-((

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 Gavin Abo [gsabo at crimson.ua.edu]
Gesendet: Donnerstag, 10. September 2015 16:21
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Si under strain

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02749.html

On 9/10/2015 7:33 AM, Muhammad Sajjad wrote:
> Actually I downloaded structure from COD base. So you are write its
> space group is fd3m and structure is Title
> F   LATTICE,NONEQUIV.ATOMS:  1 227_Fd-3m
> MODE OF CALC=RELA unit=ang
>  10.263031 10.263031 10.263031 90.000000 90.000000 90.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 4          ISPLIT= 8
> ATOM  -1:X= 0.00000000 Y=0.25000000 Z=0.25000000
> ATOM  -1:X= 0.25000000 Y=0.25000000 Z=0.00000000
> ATOM  -1:X= 0.25000000 Y=0.00000000 Z=0.25000000
> Si         NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 14.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>    0      NUMBER OF SYMMETRY OPERATIONS .
>
> 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?
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