Total energy result conpared with VASP is so huge

Posted on : October 02, 2018 (Tue) 21:52:07

by C.R. Fu

Dear Hitoshi,
The total energy of bcc Fe in sample is -2522 Ry.But in VASP calculation, the total energy of two Fe atoms in a bcc cell is about -17 eV. What's more, the vlume depensence of Total enegy seems can't be fitted by BM EOS well.