[gpaw-users] PW91 functional

[Nichols A. Romero]

Hi,

Someone at Argonne is interested in doing a calculation with PW91 GGA functional

I performed a test with xc='PW91' and re-using a PBE setup but the energies seemed crazy. They were 4 times lower in energy than the corresponding LDA/PBE calculation.
Does any one have any idea as to what might be going on?

Nichols A. Romero, Ph.D.
Argonne Leadership Computing Facility
Argonne National Laboratory
Building 240 Room 2-127
9700 South Cass Avenue
Argonne, IL 60490
(630) 252-3441