deepmodeling
can't do the DFT+U when using the abacus install by pip
using the abacus install by pip to calcutate the example #19_dftu (NiO) gived by abacus-develop
I got an error
when I don't use the DFT+U parameter by
#dft_plus_u 1
#orbital_corr 2 2 -1
#hubbard_u 5.0 5.0 0.0
it works well
chould you tell me why? thank you!
yes, the abacus install by canda (conda create -n abacus_env abacus -c conda-forge) with the version 3.9.0.2. It can not do the scf by open both the dftu and out_mul = 1. And I try the lastest version on the github (3.9.0.16), It can do the scf, but has a new bug: can not use the TB2J with an error EFERMI not found. Maybe the position in the running_scf.log that TB2J need to read have cahnged for 3.9.0.16. Can you solve the bug? thank you !
------------------ 原始邮件 ------------------ 发件人: "deepmodeling/abacus-develop" @.>; 发送时间: 2025年10月20日(星期一) 凌晨1:07 @.>; @.@.>; 主题: Re: [deepmodeling/abacus-develop] can't do the DFT+U when using the abacus install by pip (Issue #6608)
QuantumMisaka left a comment (deepmodeling/abacus-develop#6608)
@github-xuxue Are you install your abacus by CONDA but not PIP ?
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