[Wien] optimize for tetragonal lattice

[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? 



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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

 


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