标题: 用QE计算Gd原子，运用DFT+U方法出现报错 [打印本页] 作者Author: Jack_8888 时间: 2025-7-17 11:33 标题: 用QE计算Gd原子，运用DFT+U方法出现报错 各位老师好：
小弟用QE跑Cu-Y-Gd合金相的，用了DFT+U方法描述Gd的f轨道和d轨道出现以下out文件报错：
estimated scf accuracy < 0.05342425 Ry
smearing contrib. (-TS) = -0.00231060 Ry
internal energy E=F+TS = -2738.49110507 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -6637.85718743 Ry
hartree contribution = 3423.86572519 Ry
xc contribution = -467.79302062 Ry
ewald contribution = 2127.39757800 Ry
DFT-D3 Dispersion = -0.22267328 Ry
Hubbard energy = 0.20557871 Ry
one-center paw contrib. = -1184.08710564 Ry
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine dprojdtau_k (1):
Forces with background and ortho-atomic are not supported
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%