Re: [Pw_forum] Tuning Spin Orbit Coupling parameter

Dear Niraj Usually it can be realized by fitting a tight binding model from a scarlar relativestic band structure and add the SOC in the TB model to recalculate the band structure. Detail of the later step can be found in the 'elementary electronic structure' by Harrison. But this method is

Re: [Pw_forum] diago_david_ndim

Dear Li I think using -nk is more straight forward, unless you only use very few k points. Best wishes. Pang Rui -原始邮件- 发件人:"jql...@fudan.edu.cn" 发送时间:2017-01-07 16:50:25 (星期六) 收件人: pw_forum 抄送: 主题: [Pw_forum] diago_david_ndim Dear QE users,

[Pw_forum] How should I use starting_ns_eigenvalue to construct the desire occupations?

Dear all I am trying to calculate a system with degenerated ground states.It seems that PWSCF can control the initial orbital occupation using starting_ns_eigenvalue. However, I am confused with the output and get puzzled on how to construct the orbital occupancy. For example, the end of this