[Pw_forum] Relationship between pseoudo-charge and wave function

이호식 hslee at phya.snu.ac.kr
Thu Jun 12 09:49:50 CEST 2003

Dear pwscf users,

I want to figure out wave functions with gamma point. Thus I modified the PP routines for my own purpose. In fact, I changed  writting | Psi |^2 routine to writting gamma point wave function(real(Psi)) routine. However, I found that the result was not what I wanted. I guess that it is related with pseoudo-charge. In case the pp.x do writting | Psi |^2 routine, the process which add pseoudo-charge is included.  I removed it for my own purpose in writting real(Psi). I want to know how I modify the pseoudo-charge routine to get the wave function. Could give me an advise or a reference for it?

Best wishes,


More information about the users mailing list