1、不用vdW系列的泛函，考虑DFT-D系列的修正。2、尝试给Jiri Klimes写邮件，他们曾经改过能够支持SOC的...
在一个文献上看到结构优化时要考虑vdw，有没有虫友有相关经验呢？发自小木虫Android客户端 ...
or NGXhalf needs to be used for compilation；编译vasp时 不是要去掉NGZhalf or NGXhalf吗？
OPT is also known to predict reasonable geometrical structures for non-vdW bonded structures26. We validate our computational results in a few cases through comparison with experimental values. We create a public JARVIS database of our results available at https://www.ctcms.nist.gov/~knc6/JVASP...