deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
http://abacus.ustc.edu.cn
GNU Lesser General Public License v3.0
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The atom mag of Li0.5CrO2 is incorrect #3790

Open pxlxingliang opened 8 months ago

pxlxingliang commented 8 months ago

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.

soft band gap(eV) atom mag
abacus 0.12 3.238, 2.528, 2.533, 3.237, -2.555, -3.23, -3.23, -2.557, -3.233, -2.549, -2.549, -3.233
qe 0 2.5, 2.12, 2.12, 2.5, 2.13, 2.49, 2.49, 2.13, 2.49, 2.13, 2.13, 2.49

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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Task list for Issue attackers (only for developers)

pxlxingliang commented 8 months ago

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

WHUweiqingzhou commented 1 month ago

@pxlxingliang could you update the result?