<DIV>Dear Paolo Giannozzi,</DIV>
<DIV> </DIV>
<DIV>I was running a relax for simple cubic crystal.</DIV>
<DIV>I want to find the best lattice parametre a_0.</DIV>
<DIV> </DIV>
<DIV>In the file INPUT_PW.html in the directory Doc, </DIV>
<DIV>the annotation for cell_dofree says </DIV>
<DIV>'CHARACTER','volume = the cell is simply rescaled, without changing the shape'.</DIV>
<DIV>So this is right what I want. But I got the problem.</DIV>
<DIV> </DIV>
<DIV>And how can I do if I want to relax the crystal for that purpose?</DIV>
<DIV><BR>Thanks!</DIV>
<DIV> </DIV>
<DIV>li-ming-fan</DIV>
<DIV></DIV><BR><PRE>在2009-01-12，"Paolo Giannozzi" <giannozz@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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