VASP v.s. ABACUS

[13yong]

Details

I am running ABACUS to calculat the energy of NiO. However, I performed both standard calculations and calculations with applied magnetic fields on the same configuration using VASP and ABACUS respectively. The results produced by the two programmes appear to be inconsistent.

VASP： -360.15 “ ”-374.30
ABACUS：-2321.66 “ ” -2321.38

"w/o U+w/o Spin" and "with U+with Spin" has already been displayed in italics and bold.

I mean them energy order can not match.

Can you give me some suggestions about it.

And my input was updata in zip

input-NiO.zip

.

Have you read FAQ on the online manual http://abacus.deepmodeling.com/en/latest/community/faq.html

• Yes, I have read the FAQ part on online manual.

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