Page 1 of 1

Why am getting error for the relaxation of H2 moelcule?

Posted: Thu Sep 12, 2019 9:56 am
by surinder

Hi Everyone!
I am tryind to relax hydrogen molecule by taking the following INCAR:
SYSTEM = Hydrogen molecule
PREC = Accurate
ISTART = 0
ICHARG = 2
ENCUT = 800
IBRION = 2
EDIFF = 0.00000001
EDIFFG = -0.0001
NSW = 100
ISIF = 2
ISMEAR = 0 ; SIGMA = 0.05
LREAL = .F.

but I am gettinf the error: BRION: g(F)= 0.782E-45 g(S)= 0.950E-09 BRIONS problems: POTIM should be increased
retain N= 1 mean eig=*****
eig: 156.815


however, calculation terminates normally with ISIF=3

Can you please suggest me why is it happening?

Thank you very much in advance.

Re: Why am getting error for the relaxation of H2 moelcule?

Posted: Wed Sep 11, 2024 3:06 pm
by support_vasp

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP