Re: [Wien] Query regarding clean_lapw

If the calculation really did not seem to converge (:ENE was oscillating or :DIS was staying at some high value for ever) then yes it may be better to delete the case.vector files with clean_lapw and regenerate case.clmsum in some way (with dstart or with some functional, PBE or PBE+U). I can

[Wien] test

test after reconfiguration -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at -