VASP入门到精通：[16]wannier与vasp实例

1、这一节以Si为例来介绍使用wannier软件结合vasp的使用方法

2、首先要做常规的vasp计算：优化，静态计算第一步：基态的优化计算，INCAR如下

4、第二步：得到DFT virtual orbitalTo obtain aWAVECARfile with a reason锾攒揉敫able number of virtual orbitals (50-100 per atom) we need to restart from the previous groundstate calculation withALGO=Exact, and manually set the number of bands by means of theNBANDS-tag. To obtain the correspondingWAVEDERfile we additionally specifyLOPTICS=.TRUE.

6、接下来是wannier部分：Use the 嘛术铹砾wannier90.win file given below which contains all 足毂忍珩instructions needed to generate the necessary input files for the WANNIER90 runs (wannier90.amn, wannier90.mmn, wannier90.eig).下面3个图写在一个文件里：