[Wien] volume_optimization

[RK_Thapa]

Dear S. Cottenier,
I have a question with regard to lattice constant by volume optimization.
(i) For TiC case, experimental a=3.328Ang, whereas by volume optimisation it comes out quite different like a=2.734 Ang.
(ii) Is it that we have to divide by 4 the volume obtained by volume_optimization as it TiC is a FCC structure.
(iii) Similarly, the case of BCC crystals, we  must divide volume by 2, then we are getting the correct value of theoretical lattice constant.
Requesting you to answer me please. Sorry for the simple question and doubt.
Regards,
R.K.Thapa
Mizoram,India

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