[Wien] How to restart a relax calculation?

[Peter Blaha]

After the first relaxation you should "save_lapw" the results.

Then simply change k-mesh and/or RKMAX and start another
min_lapw.
Of course, when k-mesh or Rkmax do not change the forces, the
relaxation will stop after one cycle. (Often, a fairly small Rkmax and k-mesh
is sufficient for atomic positions relaxation; very much in contrast
to lattice parameters).

Am 12.11.2011 14:32, schrieb archieve mail:
> Dear Prof. Blaha,
>
>      I want to restart a relax calculation with more k-points and large RKmax,
> after a converged relax calculation. However, wien stopped with error message
> "(mini) PORT stopped". It looks like some files should be removed from the
> work directory. How should I do perform such a calculation?
>
>    Thank you very much for your help.
>
> Best,
>
> Yonghong
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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