| 查看: 1441 | 回复: 1 | |||
1xiaohua1木虫 (正式写手)
|
[求助]
各位高手 ，Wien2K在计算磁性材料时 ， 如何计算材料的 NM (非磁性态)+SOC的总能 ？ 已有1人参与
|
|
各位高手 ，Wien2K在计算磁性材料时 ， 如何计算材料的 NM (非磁性态)+SOC的总能 ？ 想比较 磁性材料的各种磁性态的总能，确定磁性基态 ， 如何计算材料的 NM (非磁性态)+SOC的总能 ？ |
回复此楼» 收录本帖的淘帖专辑推荐
 soft study |
» 猜你喜欢
情人节自我反思：在爱情中有过遗憾吗？
已经有10人回复
-
今年春晚有几个节目很不错，点赞！
已经有7人回复
-
基金正文30页指的是报告正文还是整个申请书
已经有5人回复
-
过年走亲戚时感受到了所开私家车的鄙视链
已经有5人回复
» 本主题相关商家推荐: (我也要在这里推广)
rlafite
木虫 (正式写手)
- 应助: 189 (高中生)
- 金币: 9811.1
- 红花: 28
- 沙发: 1
- 帖子: 877
- 在线: 336.8小时
- 虫号: 4563202
- 注册: 2016-04-02
- 性别: GG
- 专业: 同步辐射技术及其应用
【答案】应助回帖
|
Treatment of SOC in Wien2k As a matter of fact, we need the output for the DFT band structure for both spin directions explicitly. That means that one needs to do a spin-polarised DFT calculation with SOC, but, however, with "magnetic moment set to zero". In the Wien2k initialisation procedure, one can choose for the option -nom when lstart is called. This means that the charge densities are initialised without magnetic splitting. The SOC calculation is then performed in a standard way as described in the Wien2k manual. Note that the final "x lapw2 -almd -so -up" and "x lapw2 -almd -so -dn" have to be run on a single core, which implies that, before, "x lapw2 -up", "x lapw2 -dn", and "x lapwso -up" have to be run in single-core mode (at least once). |
2楼2024-03-10 09:44:19