[Wien] regarding struct file

Arun Kr. Chatterjee aruna_c at vsnl.net
Wed Mar 25 19:26:40 CET 2009


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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