[Wien] stop error!

Stefaan Cottenier Stefaan.Cottenier at fys.kuleuven.ac.be
Wed Jul 14 09:09:11 CEST 2004



> Dear all users:
>     I wanto to calculate a Sr2FeReO6 double perovskite structure.The
parameters RMT i have set are:3.5, 2.0, 2.0 and 1.6 for Sr, Fe, Re and O
respectively.Spin has been considered. There is no error in the course of
init_lapw, however, error happened just before the runsp_lapw ending. The
Table 1. is the dayfile.
>     Do you know where is not correct in my setting? If the RMT is too
dirrerent?

Certainly RMT are way too different. Have a look at the FAQ:
http://www.wien2k.at/reg_user/faq/rmt.html

Stefaan




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