如下,使用927功能先大大的写了一个 >>> The Fermi Energy will be set to zero eV <<<
927
-->> (01) Reading Structure from LOCPOT File...
-->> (02) Reading Local Potential From LOCPOT File...
-->> (03) Reading Input Parameters From INCAR File...
-->> (04) Reading Energy-Levels From EIGENVAL File...
+---------------------------------------------------------------+
| >>> The Fermi Energy will be set to zero eV <<< |
+---------------------------------------------------------------+
-->> (05) Reading Fermi-Energy from DOSCAR File...
-->> (06) Reading DOS Data From DOSCAR File...
+-------------------------- Summary ----------------------------+
Warning! The following values are roughly estimated.
Band Gap (eV): 0.836
Vacuum Level (eV): 5.244
Work Function (eV): 5.839
Electron Affinity (eV): 5.260
Ionization Energy (eV): 6.096
功函数不是等于真空能级-费米能级吗?那费米能级设为0了,功函数和真空能级不应该相等吗?这里给出的数值究竟是相对于什么的?
而且927功能名字叫Band Edges Referenced to Vacuum Level for 2D Structure,结果只给了我真空能级和功函数的数值,也没给出来CBM与VBM的值啊
927得到的真空能级减去使用252得到的费米能级,得到的数值是和927给出的功函数相等的,是否说明927给出的数值与252是相对于同一个基准的?目测我应该使用252给出的CBM与VBM直接减去927给出的真空能级来计算它们相对于真空能级的位置?