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 > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- ----------------------------------------- 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 -----------------------------------------
