[Pw_forum] relaxation

[Axel Kohlmeyer]

On Fri, 9 Mar 2007, saman ghaderyan wrote:

SG> hi
SG> i run relaxation for AlAs with nat=4
SG> Al   0.00 0.00  0.00
SG> As  0.25 0.25  0.25
SG> Al   0.50  0.50  0.00
SG> As -0.25 0.25 0.25
SG> but i don't know why these atomic position have error

neither will we, unless you show us the rest of the input
and the error message.

axel.

SG> thanks
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SG> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
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