라벨이 Hubbard U인 게시물 표시

Example of Hubbard U Calculation using VASP

LDAU=.TRUE. LDATYPE=2 LDAUL=-1 2 -1 2 2 LDAUU=0 5.0 0 4.64 9.0 LDAUJ=0 1.0 0 0 0 LDAUPRINT=2 Thanks, JF