Re: [Wien] complex

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

Re: [Wien] complex

Thanks. On Sun, May 10, 2015 at 8:56 PM, Gavin Abo gs...@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' [

[Wien] complex

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