[Wien] regarding struct file

[Rocquefelte]

Dear Arun,

It seems that you really need to first better understand some basic 
concepts of solid state science (crystallography, symmetry, ...) before 
starting to use a periodic code such as Wien2k.
Many books are treating such basic concepts and I will advice you to 
first clarify these fundamental points.

With my Best Regards

Xavier


Arun Kr. Chatterjee a écrit :
> Dear All,
> I am trying to work with the example TiC provided with the package 
> wien2k.There I notice that in the struct file thr lattice type,lattice 
> parameters and angles are to be supplied. I understand that these data 
> can be found from the wyckoff table if I try to work with any compound 
> other than TiC. I also understand that the atoms are to be placed in 
> unit cell, the coordinates being the fractional length of unit cell 
> parameters. But what I cannot understand is how to select thrsr 
> values. There certainly must be some rule for doing this. I donot have 
> much knowledge about crystallography. I shall be thankful if anyone 
> can shed light on this aspect.
> Thanking you in advance,
> Arun
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