[Pw_forum] Order of Total Energy in SCF calculations

[Paolo Giannozzi]

Your input data is still wrong. What is the distance
between atoms 1 and 2 in your list? (hint: 0.015 A)

P.
-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222