[Q-e-developers] wavefunction

Jiqiang Li jqli14 at fudan.edu.cn
Wed Oct 28 12:11:51 CET 2015

Dear Paolo,
     Sorry to have expressed the wrong idea. 
1) I want to ask how to merely force the wavefunction at Gamma point to real numbers in a calculation with many k points, I do not care the case of other k points. "The former case is implemented", is it implemented? However, I output the wavefunction at Gamma point, result shows that  wavefunction at Gamma point is complex. 

2)Furthermore, I found that the elements of wavefunction array belong to identical k points share the same phase.  Then can I multiply  wavefuntions at all k points by the oppsite phase of wavefunction at Gamma point. Then the wavefunction at Gamma point becomes real numbers,  the relative phase between wavefunction at all k points keep unchange and physical properties will remain. Correct me if I am wrong.

Jiqiang Li

From: Paolo Giannozzi
Date: 2015-10-28 17:31
To: General discussion list for Quantum ESPRESSO developers
CC: jqli14
Subject: Re: [Q-e-developers] wavefunction
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.


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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