[Pw_forum] How to orthonormalize evc

Emine Kucukbenli kucukben at sissa.it
Mon Sep 30 13:09:39 CEST 2013


Hi Fadjar,
I think you can re-use the gram-schmidt routines in QE to  
re-orthogonalize the modified wavefunctions.
Take a look at gram_kp_base and gram_gamma_base routines in  
Modules/wavee_base.
cheers
emine kucukbenli, postdoc @ theos, epfl, switzerland





More information about the users mailing list