Open pxlxingliang opened 8 months ago
For Li0.5CrO2 system, I have done the SCF calculation with +U by ABACUS and QE, the atom magnetism of Cr and band gap is different.
In QE, there are two types of Cr magnetism, which are 2.5 and 2.12 respectively. But in ABACUS, there are four types: 3.2/2.5/-2.5/-3.2. Besides, the value of Cr atom magnetism is much larger than that of QE.
licro.zip
No response
I try to modify the mixing_restart to 5e-3, and this time the atom magnetism of Cr has two types: 2.5/3.2. And the band gap is 0 eV.
licro (2).zip
@pxlxingliang could you update the result?
Describe the Testing Issue
For Li0.5CrO2 system, I have done the SCF calculation with +U by ABACUS and QE, the atom magnetism of Cr and band gap is different.
In QE, there are two types of Cr magnetism, which are 2.5 and 2.12 respectively. But in ABACUS, there are four types: 3.2/2.5/-2.5/-3.2. Besides, the value of Cr atom magnetism is much larger than that of QE.
licro.zip
Additional Context
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