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
Elastic Constant
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alexey.tal
- Global Moderator
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Re: Elastic Constant
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?
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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kazeej
- Newbie
- Posts: 15
- Joined: Wed Feb 16, 2022 6:38 pm
Re: Elastic Constant
Great. Thank you. I will try running my simulations again.