The error due to ignoring the lattice aberration causing by substitutional atoms is also discussed.The way to increase the accuracy is discussed.

• 通过比较Ge、GaP、GaAs和InP的计算结果和实验结果之间的差别，对该方法的计算误差进行了估算，分析了由于忽略杂原子取代所导致的晶格畸变产生的误差，并提出了解决办法。