[Q-e-developers] wavefunction

Paolo Giannozzi p.giannozzi at gmail.com
Wed Oct 28 10:31:12 CET 2015

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


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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> Q-e-developers at qe-forge.org
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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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