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

[Peter Blaha]

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 
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                       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: 
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------