[Wien] complex
Gavin Abo
gsabo at crimson.ua.edu
Mon May 11 05:56:44 CEST 2015
Yes, the x_lapw script automatically detects whether to use -c or not.
So for any subroutine that you call with 'x' in front of it like 'x
lapw2' [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07747.html
].
On 5/10/2015 8:19 PM, Yundi Quan wrote:
> Hi,
> For crystal structures without inversion symmetry, the complex option
> -c has to be used. Does the individual subroutines (such as lapw0,
> lapw1, and lapw2) of WIEN2k automatically detect whether to use -c or
> not? After scf calculation, I run x lapw1 without the -c option for a
> crystal with broken inversion symmetry. It didn't give any error
> messages or even warnings.
More information about the Wien
mailing list