Elastic Constant

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kazeej
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Elastic Constant

#1 Post by kazeej » Thu Aug 04, 2022 4:31 am

Hello,
I would like to know why my elastic tensor seems overestimated when i use IBRION=6 and ISIF=3 to run my simulation? Did it for ScPO4

alexey.tal
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Re: Elastic Constant

#2 Post by alexey.tal » Thu Aug 04, 2022 9:45 am

Hi,

Could you please share some more details? What exactly are you comparing? How big is the difference?

There is an article where the bulk modulus of ScPO4 is calculated in VASP. Where you able to reproduce these results?

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Re: Elastic Constant

#3 Post by kazeej » Fri Aug 05, 2022 5:21 pm

Great. Thank you. I will try running my simulations again.

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