optB88-vdW（或者说其他vdW泛函）可能不支持SOC，有两种解决方法：1、不用vdW系列的泛函，考虑DFT-D...
计算层状材料时 考虑 SOC + VDW optB88-vdW functional 时 ，计算时提示vdW-DF calculation: ...
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 ...
www.nature.com/scientificdata OPEN Received: 30 October 2017 Accepted: 15 March 2018 Published: 8 May 2018 Data Descriptor: Computational screening of high-performance optoelectronic materials using OptB88vdW and TB-mBJ formalisms Kamal Choudhary1, Qin Zhang2, Andrew C.E. Reid1, Sugata ...