[QE-users] 回复: Is it acceptable to neglect spin, magnetism and U for CPMD simulation of iron oxides (Fe2O3, Fe3O4 and FeO)

Thanks a lot for sharing this good paper, Nicola. I will read this paper and use dft+hubbard in the future calculation for iron and its oxide. All the best, Kejiang -邮件原件- 发件人: users-boun...@lists.quantum-espresso.org 代表 Nicola Marzari via users 发送时间: 2022年4月7日 18:58 收件人:

[QE-users] 回复: Is it acceptable to neglect spin, magnetism and U for CPMD simulation of iron oxides (Fe2O3, Fe3O4 and FeO)

Dear Giuseppe, Thanks a lot for your prompt response and sharing your experience. Yes, I found that there are parameters (nspin, tot_magnetization, lda_plus_u, Hubbard_U(i)) that can be used to set spin, magnetism and U in cp.x. But after I set these parameters (nspin = 2 , tot_magnetization=0,