晶格参数算法类别

a = b = c (Å)

相对误差(%)

a = b = g

相对误差(%)

实验值ISCDFindit数据为参考值

GGA(PBE)

5.854

−0.578

28.23^o

0.493

a = b = c = 5.89 Å

LDA(CA-PZ)

5.846

−0.723

26.51^o

−5.59

α = β = γ = 28.09˚