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
test after reconfiguration
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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
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