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The voltage of NaCrO system is not correct

Open pxlxingliang opened this issue 11 months ago • 2 comments

Describe the bug

The order of voltage between system NaCrO2/Na0.5CrO2 and Na0.5CrO2/CrO2 is different from that calculated by VASP and QE.

system V_ABACUS(eV) V_VASP (eV) V_QE(eV)
NaCrO2/Na0.5CrO2 3.27 2.88 2.71
Na0.5CrO2/CrO2 2.84 3.94 3.65

For ABACUS and QE, Cr use the dojo pseudopotential.

The inputs are: cr.zip

Expected behavior

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To Reproduce

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Environment

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Additional Context

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pxlxingliang avatar Mar 25 '24 03:03 pxlxingliang