完成一次Vasp计算工作,需要4个输入文件
INCAR, POSCAR, POTCAR and KPOINTS
1. INCAR contains all keywords and tells VASP what to calculate;
2. POSCAR contains lattice parameters, atomic coordinates information, and atomic velocity
information (for MD);
3. POTCAR is a pseudo potential file, which is USPP or PAW type;
4. KPOINTS, which can be included in INCAR, but not recommended for omitting. It contains Kpoints
information in the reciprocal space at which the wave function integrates to obtain
the charge density.
?
其中POTCAR 是Vasp官方提供的赝势文件,不需要自己写,其他三个文件理论上都需要用户输入,其中POSCAR可以通过材料数据库软件生成,KPOINTS对于静态计算也有自动生成的办法,所以麻烦的就是INCAR。
?
Vaspkit是一个小工具,用来自动根据计算任务生成对应的INCAR
根据需要选择自己的INCAR
对于POTCAR, 虽然Vasp已经写好了,需要手动拼接导入,这里借助vaspkit完成自动化操作
?
?
?
?