Same input give different output- transition metal surface

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Same input give different output- transition metal surface

Postby zhouych » Tue Apr 09, 2019 9:13 am

Dear user and developers,

I am facing a problem with calculating a transition metal oxide surface: use the same input files, but the output energy and magnetic moment differ each time.

I attached my input files and two OSZICAR calculated at different time.

People said that maybe different calculations arrive at different local minimal states. Here, even I set an initial magnetic moment, calculations still give different final states. Is there any good method to find the lowest energy state?

All comments and suggestions are welcome! Thank you very much!

All the best,
Yecheng
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zhouych
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Re: Same input give different output- transition metal surfa

Postby zhouych » Thu Apr 25, 2019 2:44 pm

Dear all,
I have uploaded OUTCARs for 3 runs. Thank you!
Cheers,
Yecheng
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