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[lammps-users] Fix species makes qeq unconverged ?
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[lammps-users] Fix species makes qeq unconverged ?


From: Alexandre BARTHELEMY <Alexandre.BARTHELEMY@soitec.com>
Date: Tue, 9 Jul 2013 17:29:13 +0200

Dear all,

 

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,

Best,

 

 

Alexandre BARTHELEMY

 

 

Attachment: without_species_15.out
Description: without_species_15.out

Attachment: with_species_16.in
Description: with_species_16.in

Attachment: with_species_16.out
Description: with_species_16.out

Attachment: without_species_15.in
Description: without_species_15.in