[Pw_forum] How to calculate a, c/a of BaTiO3 in perrovskite structure

[Lorenzo Paulatto]

Quoting mtt physics <mtt_turion at hotmail.com>:
> when alat increase  clat decrease to neary perfect cubic
> How I must be going the problem


Dear Abdulmutta,
that sound all right to me; think of an extreme case: what would cause  
the anisotropy when the cell parameter is so large that atoms cannot  
interact with each other any more?

Best regards.

P.S. try to put some more effort in asking a question, i.e. provide a  
sample input and output, explanation in detail why do you think there  
is something wrong, reread what you've written (I'm bad at this). As a  
rule of thumb, you cannot expect people to spend more time answering  
that you spent asking.

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

      *** save italian brains ***
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