[Pw_forum] coefficients of wavefunctions

John Chan mxchen.2011 at gmail.com
Wed Feb 27 23:02:33 CET 2013


Dear QE developers and users,

Did anybody manage to output coefficients of wavefunctions in a readable 
format? The file $prefix.wfc produced by pw.x is in an internal format, 
which is not convenient for post processing for users who are interested 
in wavefunctions. For instance, one can do band unfolding conveniently 
based on the wavefunctions of supercell systems, because the 
wavefunctions generated by pw.x are composed of plane waves. I strongly 
recommend that an option for outputting the wavefunctions in a readable 
format in the coming version of QE.  I will thank anybody who is willing 
to help me to output the coefficients of wavefunctions.

br,

Chan



More information about the users mailing list