abacusmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.
GNU Lesser General Public License v3.0
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对于DFT➕U功能的问题 #310

Closed liqiuyua closed 5 months ago

liqiuyua commented 5 months ago

Details

我通过dft_plus_u🟰1,orbital_corr🟰3 3 2(Y的f轨道,Fe的f轨道,O的d轨道,YIG材料,STRU的电子结构来自AFLOW ),hubbard_u🟰5.7 5.7 5.7(文献中获得),进行DFT➕U计算,但是显示没有任何效果,能带图没有发生任何变化。请问是我的设置存在问题吗,还是什么其他原因?

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