[交流] 【求助】虚晶近似！

%BLOCK POSITIONS_FRAC
  C   0.5000000000000000   0.5000000000000000   0.4999999999999999 MIXTURE:(   1  0.700000)
  N   0.5000000000000000   0.5000000000000000   0.4999999999999999 MIXTURE:(   1  0.300000)
Ti   0.0000000000000000   0.0000000000000000   0.0000000000000000
%ENDBLOCK POSITIONS_FRAC

Originally posted by souledge at 2011-02-09 18:52:09:
CASTEP的虚拟晶是用的这样的方式实现的：
[code]
%BLOCK POSITIONS_FRAC
  C   0.5000000000000000   0.5000000000000000   0.4999999999999999 MIXTURE   1  0.700000)
  N   0.5000000000000000   0.5000 ...