what's new in the new potpaw_PBE5.2 ?
Posted: Thu Sep 27, 2012 5:47 am
Dear colleagues,
I was transferring some old work done by VASP4.6 to VASP5.2
And I found there are some changes in the new PBE POTCAR's. For example, IUNSCR and RPACOR were 0 in old PBE POTCAR's; but they are not in potpaw_PBE5.2
I tried to redo the calculations, and found the force convergence is very bad with those new POTCAR's.
My questions are:
(1) can I still use old POTCAR's from VASP4.6 in VASP5.2?
(2) which POTCAR should I use for vdW-DFT and DFT-D2 calculations?
Thank you in advance!
I was transferring some old work done by VASP4.6 to VASP5.2
And I found there are some changes in the new PBE POTCAR's. For example, IUNSCR and RPACOR were 0 in old PBE POTCAR's; but they are not in potpaw_PBE5.2
I tried to redo the calculations, and found the force convergence is very bad with those new POTCAR's.
My questions are:
(1) can I still use old POTCAR's from VASP4.6 in VASP5.2?
(2) which POTCAR should I use for vdW-DFT and DFT-D2 calculations?
Thank you in advance!