[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.


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