[Pw_forum] Order of Total Energy in SCF calculations

Paolo Giannozzi paolo.giannozzi at uniud.it
Fri Dec 20 13:28:34 CET 2013

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

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

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