[Wien] somethint about the symmetry in the struct file

[pieper]

In addition to Gavin's comments:

I believe you want to do a permutation of the list of symmetry 
operations placed by symmetry at the end of case.struct. You want to do 
this in file case.struct_st, NOT in case.struct?

To my best knowledge you can change whatever you want in file 
case.struct_st. It is a book-keeping output of program symmetry. Its 
single use is at the end of symmetry to (optionally) replace an existing 
file case.struct. After that is done you almost certainely may tidy it 
up as you whish, or place comments in there, or even delete it. As Gavin 
said, try it.

Just DO NOT replace case.struct with the edited file - or do that only 
if you know exactly what you are doing (which you apparently do not 
know).

What do you mean by 'the first matrix is not unitary'? The one operation 
that is always present in the list is the identity, or unity. You most 
probably mean that one, and you want to have it at the top of the list?

May I ask WHY you want change the sequence of symmetry operations?

Good luck,

Martin Pieper


---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 16.01.2019 04:11, schrieb 姜若诗:
> Hello,I want to ask something about the symmetry matrix in the
> case.struct.
> 
> If I change the order of the symmetry matrix in the case.struct.  For
> example, the first matrix is not unitary,I change the eighth matrix
> and the first matrix in the case.struct_st in ordet to make sure the
> first one is unitary,then I run it.Will it have some influence to my
> result?
> 
>      Wish your reply.
> 
> 
> Sincerely
> 
> 
> Jasmine
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