[Wien] symmetry in case. struct file
Hong Jiang
jiang at fhi-berlin.mpg.de
Mon Jan 7 20:26:50 CET 2008
Hi Peter,
This is not a problem at all. Once you run init_lapw, it will generate
appropriate symmetry operations.
I think the reason for what you mentioned is that the main aim of
cif2struct is to read correctly the lattice constants and site
coordinates.
Best,
Hong
Jianfeng Zhu wrote:
> Hi there,
>
> After I constructed case.struct file from crystal data case.cif file,
> it always says that "0 SYMMETRY OPERATIONS" at the end no matter what
> space group it is. Is this right? If not, how to find out what the
> symmetry operations are? Please help me out. Thank you.
>
> Peter
> ------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
--
-------------------------------------------------------------------------
Dr Hong Jiang
Theory Department + Phone: ++49-30-8413 4833
Fritz-Haber-Institut der MPG + Fax: ++49-30-8413 4701
Faradayweg 4-6 + E-mail: jiang at fhi-Berlin.mpg.de
D-14195 Berlin,German + Homepage: w3.rz-berlin.mpg.de/~jiang
More information about the Wien
mailing list