[Pw_forum] cell_dofree = volume not yet implemented

[lzh-ming]

Dear Paolo Giannozzi,
 
I was running a relax for simple cubic crystal.
I want to find the best lattice parametre a_0.
 
In the file  INPUT_PW.html in the directory Doc, 
the annotation for cell_dofree says 
'CHARACTER','volume  = the cell is simply rescaled, without changing the shape'.
So this is right what I want. But I got the problem.
 
And how can I do if I want to relax the crystal for that purpose?

Thanks!
 
li-ming-fan


在2009-01-12，"Paolo Giannozzi" <giannozz at democritos.it> 写道：
>lzh-ming wrote:
>
>>       cell_dofree = volume not yet implemented  
>> So, what's the problem?
>
>the problem is, I think, that keeping the volume fixed
>requires a slightly different algorithm from all other
>cases. Unless somebody volunteers to implement it,
>that case should not be mentioned in the documentation
>(unfortunately it is)
>
>Paolo
>-- 
>Paolo Giannozzi, Democritos and University of Udine, Italy
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