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Elastic Constant

Posted: Thu Aug 04, 2022 4:31 am
by kazeej
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

Re: Elastic Constant

Posted: Thu Aug 04, 2022 9:45 am
by alexey.tal
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?

Re: Elastic Constant

Posted: Fri Aug 05, 2022 5:21 pm
by kazeej
Great. Thank you. I will try running my simulations again.