Dear all, I have no experience of using assumu_isolate=martyna-tuckerman in the scf calculation, but I am afraid that MT is not straightforward with a non-local functional. Being not confident to use it blindly, I would like to ask if anyone can give some comments, may I use MT with VdW as in the case of LDA?
I appreciate your help very much. =================== Dr. Xiaochuan Ge (Giovanni) Center for Functional Nanomaterials Brookhaven national laboratory =================== -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140401/f533645d/attachment.html
