Dear Prof. Blaha & wien 2k users, I did as per the suggestions of Prof. Cottenier but I still got ROTDEF error after initializing and running SCF in terminal. Any file you want to look into I will send. LAPW0 END
LAPW1 END LAPW2 END CORE END ROTDEF - Error > stop error Thanking you Saurabh Samanta On 4/26/13, Stefaan Cottenier <stefaan.cotten...@ugent.be> wrote: > >> While doing calculations for spinel ZnAl2O4 (ref. solid state sciences >> 13 (2011) 1638-1648), >> whose struct file I am sending below I got an ROTDEF error in mixer. >> error. Plz help. > > Put exactly the case.struct which you have sent into an otherwise empty > directory. Then do (on the command line): > > init_lapw -b -rkmax 6 -numk 100 > run_lapw -i 1 > > Does that give the error or not? (in my test, it runs fine) If it does > not give the error, then increase rkmax and k-mesh to your previous > values and probably everything will be fine (present values are only for > a quick check). If it still gives the error, we have to search further. > > Stefaan > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html