On Sun, 2014-01-12 at 14:19 +0800, Alhassan Shuaibu wrote: > I am trying to do band structure calculations for Ternary Bi2Te2S. > But I am getting a positive TOTAL energy . I have checked my crystal > structure with Xcrysden, looks okay to me
but it isn't. Look at the first two atoms: ATOMIC_POSITIONS (angstrom) Bi 0.38788600000000 0.38788600000000 0.38788600000000 Bi 0.61211400000000 0.61211400000000 0.61211400000000 Their distance is about 0.4A. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
