Dear QE users and developers, I'm now using QE to calculate the electronic structure with spin polarized noncollinear spin calculation with FeSe. I only want to take the spin of Fe atoms into consideration. But the command constrained_magnetization just could be applied to all the atoms. So if I constrain the magnetization of the Se atoms, it also constrains the magnetization of the Fe atoms.
Could anyone tell me that how can I just calculate the magnetic moments of the Fe atoms with fix the magnetization of Se atoms as 0 in the calculation. Best regards Cao Haiyuan Haiyuan Cao Graudate Student Department of Physics & CPSLAB, Fudan University Room 224, Henglong Physics Building, Handan Road 220 Shanghai, China Tel:+86 65643423 E-mail: raincoatrun at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121123/7908163a/attachment.html
