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,
without_species_15.out (8.02 KB)
with_species_16.in (3.78 KB)
with_species_16.out (9.53 KB)
without_species_15.in (3.7 KB)