[Wien] Si under strain

[Gavin Abo]

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?