[Pw_forum] PAW for vdw-DF2

florence liu florenceliu86 at gmail.com
Mon Sep 3 04:16:45 CEST 2012

Dear all,
I remenber that, it has been mentioned recently, that ld1.x is not able to
generate PAW/PP's for vdw-DFs. I am trying to perform a calculation with
vdw-DF2  which is made up as NOX-PW-RW86-VDW2. I thought that it might be
reasonable to use a PAW which is generated for a functional based on RW86,
is that right? I would try the setting dft='NOX-PW-PW96-(anything else?)'.
Does anybody can tell whether is settings is reasonable?

best wishes

florence liu

TU Munich
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120903/ad043a34/attachment.html>

More information about the users mailing list