[Wien] How to obtain the input data of distorted lattice of non-cubic crystal?

[Jian Zhu]

Dear Prof. Blaha,
   Thank you very much for your reply. I have some puzzling points to ask
you for your confirmation. Thank you very much in advance.
    (1) Which vector should be chosen to be mutiplied with the
strain matrix, primitive cell vectors or conventional cell vectors? For the
cubic structure,for example the TiC, the primitive cell vector is different
with the conventional cell vector. Please give me a clear instruction about
this point.
    (2) You said the strain matrix must be in the same system as the bravais
matrix. Here, is the bravais matrix is the conventional bravais matrix? Or
primitive bravais matrix? Which should be chosen? Furthermore, taking the
TiC as an example, the bravais matrix of TiC should be cubic system, but the
tetragonal train matrix and the rhombohedral train matrix are chosen in
the automatic calculation of elastic constants by wien2k. Why?
    (3) Comparing with the cartesian coordinates and fractional coordinates
of the original structure, will the respective coordinates change of the
distorted structure? If they do change, how will they change, respectively?
    Prof. Blaha, thank you very much for your time. I am looking forward to
your reply. Please help me.
    Best regards.

                                                          Yours sincerely,
                                                          Jian
Zhu



     2006/11/29, Peter Blaha <pblaha at theochem.tuwien.ac.at>:

> 1) Your strain matrix must be in the same system as the bravais matrix.
>
> 2) At first not. I don't know, maybe one should run a min_lapw for the
> distorted cell, but that should be a secondary effect.
>
> 3) sgroup can do that.
>
> Jian Zhu schrieb:
> > 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.
> >
> >      Best regards.
> >
> > Yours sincerely,
> >
> Jian
> > Zhu
> >
> >
> > ------------------------------------------------------------------------
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> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW:
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-- 
Scoool of Materials Science and Engineering
Central South University
Jian Zhu
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