VASPwiki上建议 (一)对于不知道系统是绝缘体、半导体还是金属,使用ISMEAR=0 和SIGMA=0.03-0.05;...
The VASP input set setup, especially the setting of KPOINTS, the version of POTCAR, and certain parameters of a specific VASP job in the INCAR file (e.g., the 'ALGO', 'ISMEAR', 'SIGMA' parameters here), significantly influence the ultimate calculation results. ...