[Pw_forum] Order of Total Energy in SCF calculations

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Sat Dec 21 13:03:40 CET 2013

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 [¦gär·bij ′in ¦gär·bij ′au̇t] (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 & Université Paris 6
phone:+33 (0)1 44275 084 / skype: paulatz
www:  http://www-int.impmc.upmc.fr/~paulatto/
mail: 23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 5

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