|From:||Alexandre BARTHELEMY <Alexandre.BARTHELEMY@soitec.com>|
|Date:||Tue, 9 Jul 2013 17:29:13 +0200|
Enclosed are two input files (with correspond output files) showing a strange behavior (at least strange for me...).
Adding (or removing) a fix species command make the QeQ unconverged (converged) and the calculation KO (OK).
The input files aim at creating bulk water from a random distribution of O and H atoms in NVT conditions.
Do you have any clue of the link between a post processing command and the charge equilibration ?
Does it mean that fix species highlights a problem in the simulation ?
I thank you in advance,