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meizhixin

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[求助] 缺陷形成能计算结果跟文献出入很大，帮忙看一下问题，谢谢各位了

计算缺陷形成能，利用文献上的公式，但结果感觉很不靠谱。。。。
电中性的结果还好，带负电荷的缺陷其形成能计算结果显示在整个费米能级区间都是负的。。。负的十几电子伏特
修正项数值较小，对结果的影响小，我觉得是带电缺陷能量的计算结果影响比较大，但是我计算能量用的参数都一样，只是NELECT的设置不同
下面是一个空位缺陷的相关计算信息
电荷量含缺陷体系能量完美超胞能量  化学势  费米能级范围
-3 -457.2247659 -501.1467179    -9.285 0-2.25
-2 -467.2487878 -501.1467179    -9.285 0-2.25
-1 -477.1471905 -501.1467179    -9.285 0-2.25
0 -487.0161765 -501.1467179    -9.285 0-2.25
1 -496.8572304 -501.1467179    -9.285 0-2.25
2 -506.6024742 -501.1467179    -9.285 0-2.25
3 -514.48853 -501.1467179    -9.285 0-2.25
下面给出我计算能量的INCAR，以-1价缺陷为例
SYSTEM = VC
ISTART =  0          # (Read existing wavefunction; if there)
ISPIN =  2       # (Spin polarised DFT)
LREAL  = Auto    # (Projection operators: automatic)
ENCUT  =  550       # (Cut-off energy for plane wave basis set, in eV)
PREC =  Accurate # (Precision level)
LWAVE  = .T.       # (Write WAVECAR or not)
LCHARG = .T.       # (Write CHGCAR or not)
LVHAR  = .TRUE.    # (Write ionic + Hartree electrostatic potential into LOCPOT or not)
NELECT = 253          # (No. of electrons: charged cells; be careful)
NPAR = 4       # (Max is no. nodes; don't set for hybrids)
IVDW = 12
ISYM = 0 # Lattice Relaxation
ISMEAR =  0          # (gaussian smearing method )
SIGMA  =  0.05       # (please check the width of the smearing)
EDIFFG = -0.001    # (Ionic convergence; eV/AA)
EDIFF = 1E-06
GGA = PE
有做缺陷形成能计算的朋友帮我看一下吧，先谢谢各位了

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