> Now I have another question. In your reply, you said "With the switch
> -fc xx, it will switch in the last scf to "total forces".". How can I
> get the total forces in my regular calculation? Need I do another scf
> calculation by adding -fc xx?
Just continue with:
runsp_lapw -it0 -p -i 100 -fc 1 -NI -orb".
--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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