PLUS_U_METHOD 对于含有d、f轨道电子的强关联体系(Hubbard模型),电子间存在强烈的在位库仑相互作用,而交换相关泛函中的局域密度近似(LDA)或广义梯度近似(GGA)对电子之间的强在位库仑相互作用描述不准,此时可将研究体系的交换相关泛函分成两部分计算,也就是用DFT+U的方法进行求解。Default value: MULLIKEN UKS 请求...
PLUS_U_METHOD是在DFT section里的，你这个inp文件有问题，建议用我课上给发的Au/TiO2那个模板就行了...
指的是Kind部分的&DFT_PLUS_U字段，我刚才将PLUS_U_METHOD MULLIKEN误以为跟&DFT_PLUS_U是一回事。
We read every piece of feedback, and take your input very seriously. Include my email address so I can be contacted Cancel Submit feedback Saved searches Use saved searches to filter your results more quickly Cancel Create saved search Sign in Sign up Reseting focus {...
We read every piece of feedback, and take your input very seriously. Include my email address so I can be contacted Cancel Submit feedback Saved searches Use saved searches to filter your results more quickly Cancel Create saved search Sign in Sign up Reseting focus {...
! PLUS_U_METHOD mulliken LSD !相当于VASP中的spin CHARGE 0 !体系中的整个电荷 ! MUL...
* More robust implementation of exp_radius_fast relying on an estimation of sampling width plus additional knowledge such as no distraction from local maximum value ahead (threshold can be reached at infinity). Previously, exp_radius_fast used integration method based on derivatives of the Gaussian...
我之前设置：Co:2 Fe: 3.3 PLUS_U_METHOD MULLIKEN时cp2k.out中一直WARNING：DFT+U值贡献为负。而...
dft_plus_u.F Initial commit for publication Sep 2, 2024 dgemm_counter_types.F Initial commit for publication Sep 2, 2024 distribution_2d_types.F Initial commit for publication Sep 2, 2024 distribution_methods.F Initial commit for publication Sep 2, 2024 ...
dft_plus_u.F Initial commit for publication Sep 2, 2024 dgemm_counter_types.F Initial commit for publication Sep 2, 2024 distribution_2d_types.F Initial commit for publication Sep 2, 2024 distribution_methods.F Initial commit for publication Sep 2, 2024 ...