[Wien] Failed SCF calculation in the 1st iteration using 12.1 version of the WIEN2K

Stefaan Cottenier Stefaan.Cottenier at UGent.be
Tue Oct 2 08:13:05 CEST 2012


With the case.struct that you have sent me, it works fine here:

init -b -rkmax 7 -numk 500
run_lapw -i 1

finalizes one iteration without errors.

Did you succeed to run other cases (TiC ?) with this installation?

Stefaan





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