[Pw_forum] nancollin

[Axel Kohlmeyer]

On Mon, 8 Sep 2008, ali kazempoor wrote:

AK> Dear all
AK> 
AK> For calculating MAE energy I run relax calculation according to below with Nirelpbe.rrkg3.UPF
AK> 
AK> pseudopotential but one error appears like
AK> 
AK>  task #         6
AK> 
AK>      from stres_gradcorr : error #         1
AK> 
AK>      noncollinear stress + GGA not implemented
AK> 
AK> which parameter mast be changed?

ali,
please read what the code is telling you.
Q-E may have cryptic error messages, but this
is not one of them.

this cannot be fixed by changing parameters (except for
trivial ones, i.e. not using stress or GGA functionals), 
but by programming. the stress tensor for non-collinear
with gradient corrected functionals is not supported yet.
to make your calculation work, you would have to implement it.

cheers,
   axel.

AK> 
AK> thanks 
AK> 
AK> Ali Kazempour,Isfahan univ. Of Tech, Iran
AK> 
AK> 




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