Why am getting error for the relaxation of H2 moelcule?

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Why am getting error for the relaxation of H2 moelcule?

Postby surinder » Thu Sep 12, 2019 9:56 am


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.
surinder
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