| 5:48:19 PM PDT - Fri, May 4th 2012 |
|
LDA already defined as vwn_3
|
I am not 100% sure of what you are trying to do.
You have already defined the local part as vwn_3 0.19, therefore when you ask for perdew86, only the non-local bit of perdew86 is added.
Do you want to have of 0.81 contribution from the local part of perdew86 (This is NOT consistent with the B3P86, B3LYP, etc ... definition, by the way)? If this is the case, the following line will get you on this dangerous (and wrong) path by adding 0.81 of the LDA component of perdew86 (perdew81)
xc vwn_3 0.19 perdew86 nonlocal 0.81 perdew81 0.81 HFexch 0.20 slater 0.80 becke88 nonlocal 0.7
|