[Wien] somethint about the symmetry in the struct file

[Gavin Abo]

Sounds like something you could find out for yourself by doing a simple 
test:

1. Run it like normal
2. Run it with your change to the local rotation matrix in case.struct
3. Compare the result (or check it using one of the two ways described 
in Appendix A "Local rotation matrices" on page 247 in the WIEN2k 18.2 
usersguide [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ])

However, if you don't know what you are doing the program could give you 
GIGO [ https://en.wikipedia.org/wiki/Garbage_in,_garbage_out ] or crash.

Though, from following the mailing list Nettiquette [ 
http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/ ], you probably 
read it already that it is not recommend to change the symmetry matrix 
from "x symmetry" unless you know what your doing [ 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-August/009618.html 
, 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg00181.html 
].


On 1/15/2019 8:11 PM, 姜若诗 wrote:
>
>    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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20190115/5534d6d2/attachment.html>