[Wien] optimize for tetragonal lattice

[Peter Blaha]

Did you read the UG 5.3  ?

Am 16.12.2010 10:23, schrieb shiyaojun:
> Dear users:
> I execute optimization for lattice parameters for tetragonal. Firstly, I choose the first choice [1] VARY VOLUME with CONSTANT RATIO A:B:C; and then which option should I choose:
> [2] VARY C/A RATIO with CONSTANT VOLUME or [5] VARY A and C (2D-case) (tetragonal or hexagonal lattice), which is suitable?
>
>
> --
> Ph.D. Candidate
> Yaojun Shi
> College of Materials Science and Engineering
> Nanjing University of Science and Technology
> Nanjing 210094, P. R. China
> Tel/Fax: (+86 +25) 84315159
> Email: shiyaojun at 163.com <mailto:shiyaojun at 163.com>
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> <mailto:shiyaojun at 163.com>
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                                       P.Blaha
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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/
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