VASP.4.6.31 release notes?

Message

grassman · #1 Post by **grassman** » Thu Mar 15, 2007 6:01 pm

Hello. I guess this is directed toward the VASP admins... I was looking at the README file in the 4.6.31 release stack, trying to figure out what the changes were between 28 and 31. The newest entries, though, are not very new (, so I was wondering if this file had actually been updated, or if perhaps the dates were just wrong). I did see a couple things I had not seen before, specifically LADDGRID and LAECHG. There is no information in the manual concerning these two tags, and I haven't been able to get much out of the source files, either. Is the LADDGRID the same thing as the previous ADDGRID tag? If so, should one be used instead of the other? And what about LAECHG, is there any more information about this somewhere? And are these indeed the updates for v.31, or is there anything else? Thank you very much.

#2 Post by **admin** » Mon Mar 19, 2007 12:55 pm

LADDGRID is still the same as ADDGRID (the tag to be specified in INCAR is ADDGRID in vasp.4.6.31 as well.

The one main feature of rel.31 is the (logical)
LAECHG
tag to make VASP write the AE charges explicitely (on files AECCAR[0-2])

grassman · #3 Post by **grassman** » Tue Mar 20, 2007 12:15 am

Thank you for the response. Permit me to ask one more thing (well, a couple more things, but all on one topic)... What exactly are these values (i.e. AE charge density, core charge density, atomic AE charge density) that are being written to the AECCAR files? Does AE mean "all electron"? What is the format of the AECCAR files? Or, how do these charge density files differ from the CHGCAR? Is this something that could help the calculation of atomic charges? Thank you very much.