the structure cannot converge

Vasp transition state theory tools

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weiyidan
Posts: 52
Joined: Thu Mar 02, 2017 8:01 am

the structure cannot converge

Post by weiyidan »

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.
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graeme
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Re: the structure cannot converge

Post by graeme »

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.
weiyidan
Posts: 52
Joined: Thu Mar 02, 2017 8:01 am

Re: the structure cannot converge

Post by weiyidan »

Thanks professor,best wishes for you
weiyidan
Posts: 52
Joined: Thu Mar 02, 2017 8:01 am

Re: the structure cannot converge

Post by weiyidan »

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.
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