[Q-e-developers] wavefunction

[Paolo Giannozzi]

You cannot, in general.  You can choose real wavefunctions only for Gamma
(k=0), or if the system has inversion symmetry. The former case is
implemented, the latter is not.
It wouldn't be that difficult to implement it, but it must be done with
care.

Paolo

On Wed, Oct 28, 2015 at 8:07 AM, jqli14 <jqli14 at fudan.edu.cn> wrote:

> Dear all,
>      In a calculation with  many  k points, how to force the wavefunctions
> to real numbers but not complex numbers?
>
> Jiqiang Li
>
>
>
>
>
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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