[Wien] volume_optimization

[Chandrika]

There is probably something wrong with the structure file you generated. You
could compare your structure file with the structure file in 'examples'.
I remember having done it and got very close to experimental.
Best wishes,
Chandrika

----- Original Message ----- 
From: "RK_Thapa" <rktt at sancharnet.in>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Thursday, September 28, 2006 7:09 AM
Subject: [Wien] volume_optimization


> 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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