[Re:02] Total energy result conpared with VASP is so huge

Posted on : October 13, 2018 (Sat) 15:23:45

by C.R. Fu

Dear Hitoshi,
Happy to see your reply.
It's my mistake. I ignore the total energy is an absolute value, and I fit the EOS directly with the absolute value as I do with VASP. Absolute value of AkaiKKR is much larger than that of VASP, so that the minimum of E-V curve seems not obvious.
Then I fit the EOS with E-E0, the EOS can be fitted by BM EOS well now.

by C.R. Fu