On 12/21/2013 01:35 AM, Manu Hegde wrote: > Hello, > Here is my new input file and output file. Now I am getting some > reasonable values of total energy!. Hope my things are working better!
Dear Manu, QE works according to the GIGO principle: -- garbage in, garbage out [?g?r?bij ?in ?g?r?bij ?au?t] (computer science) A phrase often stressed during introductory courses in computer utilization as a reminder that, regardless of the correctness of the logic built into the program, no answer can be valid if the input is erroneous. Abbreviated GIGO. -- McGraw-Hill Dictionary of Scientific & Technical Terms, 6E, Copyright ? 2003 by The McGraw-Hill Companies, Inc. -- -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Universit? Paris 6 phone:+33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 5
