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The voltage of NaCrO system is not correct
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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