[Wien] complex

[Yundi Quan]

Thanks.



On Sun, May 10, 2015 at 8:56 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> 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.
>>
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