[Pw_forum] vc-relax:i want to relax cell only along one direction ,such c

[Axel Kohlmeyer]

On Sat, 30 Jun 2007, xu yuehua wrote:



XY> hello ALL
XY> following the subject , can i realize ir in pwscf ?how to do with it ? if
XY> not ,what other choice ?thanks

please have a look at the documentation in Doc/INPUT_PW

in the namelist &CELL there is the parameter cell_dofree
which should do exactly what you want. however, if you
only want to relax a single cell parameter, you may be
much better off with a number of single point calculations
and a fit to an equation of state. please see the many 
previous discussions on this subject in the mailing list
archives.

cheers,
   axel.

XY> 
XY> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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