[Pw_forum] Having problem with Total energy in Band structure calculation

[Paolo Giannozzi]

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