[Pw_forum] relaxation

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Thu Mar 8 22:10:29 CET 2007

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.


SG> thanks
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
If you make something idiot-proof, the universe creates a better idiot.

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