Dear Professore,
when i did my calculation with ISIF=2 and IBRION=1 to reach ediffg=-0.01, it was hard to converge which had converged by IBRION=2 with the criterion of ediffg=-0.3. Can you give me some suggestions? This troubles me for a long time.
Thanks for attention and reply.
the structure cannot converge
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the structure cannot converge
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Re: the structure cannot converge
The energy is dropping so I would continue with your convergence. You might lower POTIM to improve the convergence rate. But anyway, it seems to be progressing ok.
Re: the structure cannot converge
Thanks professor,best wishes for you
Re: the structure cannot converge
dear professor,
can you teach me how to judge the declining of energy? Is it by E0 in OZICAR?
Thanks for your attention and reply.
can you teach me how to judge the declining of energy? Is it by E0 in OZICAR?
Thanks for your attention and reply.