[Pw_forum] PbTiO3 Tetragonal phase optimization problem

[Paolo Giannozzi]

On Sun, Jan 8, 2017 at 1:15 PM, 朱林光 <zhulg12 at lzu.edu.cn> wrote:


> the accurate result is 3.9,and c/a is about 1.04, i dont know why my
> result is smaller than it?


your results are 3.86 A, c/a=1.037. They look to me within the typical
error of these calculations

Paolo


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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