| 查看: 423 | 回复: 0 | |||
ra2ghgzh木虫 (正式写手)
学痴
|
[求助]
ICHARG=1和PAW方法同时使用时应该注意什么？
|
|
看vasp the guide讲ICHARG=1时看到这么句话： In the PAW method, there is however one important point to keep in mind. For the on-site densities (that is the densities within the PAW sphere) only l-decomposed charge densities up to LMAXMIX are written. Upon restart the energies might therefore differ slightly from the fully converged energies. The discrepancies can be large for the L(S)AD+U method. In this case, one might need to increase LMAXMIX to 4 (d-elements) or even 6 (f-elements) (see Section 6.63). 没读明白，麻烦各位帮我解释一下，谢谢。 |
回复此楼» 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
