[Wien] How to obtain the input data of distorted lattice of non-cubic crystal?
wien2kemail at gmail.com
Tue Nov 28 08:05:51 CET 2006
Hi, dear prof. P.Blaha and all users of wien2k,
I am so sorry to disturb you again. I posted the similar problem
in the mailing list several days ago. There is no any response to the
problem so far. Maybe my problem is so simply that experts would not like to
answer it. However, I do not know how to do that and find nothing about the
problem in the mailing list. Therefore, I have to post the problem again.
Thank you very much in advance. My problems is as follows:
(1) Must the strain matrix be multiplied with the vector of the
primitive cell? If the strain matrix multiplies with the conventional
lattice vectors, could I obtain the right calculation results?
(2) Will both the Cartesian coordinates and the fractional (x,y,z) of
atoms in the distorted primitive cell change after distortation? If they
will change, how and what will they change?
(3) How to determine the space group of distorted primitive cell? Will
the wien2k determine the space group automatically?
In all, the key point of the problem is how to obtain the input data of
distorted lattice of non-cubic crystal.
Thank you for your valuable and informative advice very much.
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