Abnormal Point defect formation energy predicted via ABACUS
ZLI-afk opened this issue · comments
Describe the bug
I was trying to calculate vacancy formation energy (en_vac - en_ref) with ABACUS, but got unexpected large value up to thousands of eV which is abnormal for point defect formation energy.
I reproduce the calculation with SCF of VASP for the comparasion and reference. All the calculations are SCF with same input structure.
May I know what the issue is and how I could fix this.
- ABACUS:
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ref_state: relax_abacus.zip (Final_en: -1067.66 eV)
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vacancy_stru: vacancy_abacus.zip (Final_en: -7499.41 eV)
- VASP:
- ref_state: relax_vasp.zip (Final_en: -6.45 eV)
- vacancy_stru: vacancy_vasp.zip (Final_en: -45.07 eV)
Expected behavior
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To Reproduce
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Environment
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Additional Context
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It seems result from ABACUS is same as VASP.
Does this Issue can be closed?
It seems result from ABACUS is same as VASP. Does this Issue can be closed?
Thanks for your help. I have closed this issue