[Pw_forum] How to modify the exchange and correlation potential?

binlinux at outlook.com binlinux at outlook.com
Thu Jul 24 09:43:30 CEST 2014


Dear users,

I'm learning  to generate UPFs using ld1.x code. We knew that the exchange 
and correlation potential can be GGA or LDA, etc.  My problem is:  how could 
I modify the potential expression?  For example, I want to use a new potential 
based on GGA: V_new=V_GGA+W(r), which file in the "atomic/src" dir or 
somewhere define the potential founction?

Li Bin


binlinux at outlook.com
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