UT theoretical chemistry code forum

Posted: **Sun Apr 23, 2017 1:19 am**

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.

Posted: **Sun Apr 23, 2017 1:55 am**

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.

Posted: **Tue Apr 25, 2017 8:59 am**

Thanks professor,best wishes for you

Posted: **Tue Apr 25, 2017 9:42 am**

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.

UT theoretical chemistry code forum

the structure cannot converge

the structure cannot converge

Re: the structure cannot converge

Re: the structure cannot converge

Re: the structure cannot converge