Dear Prof. Blaha, Thanks for reply. I am unable to understand the reply. In only one iteration FFT factor should be 4 or for complete mbj cycle it should be same or again changed to 2.
Should I remove case.in0_grr file? Please clear it. With regards, On Fri, Oct 18, 2013 at 11:30 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at>wrote: > Switch to PBE for one iteration. > Increase IFFTfactor from 2 to 4 in case.in0 (and, most likely, reduce > RKMAX) > > Am 18.10.2013 05:55, schrieb alpa dashora: > >> Dear Prof. Blaha and Wien2k users, >> >> I am trying to run mbj calculation for MoS2 10 layer slab. After few >> cycles lapw0 hanged. I have seen the earlier posts discussed on the same >> topics. I have used the >> vxclm2.f file as provided by Prof. Blaha and removed case.in0_grr file. I >> have also increased the Rmt*Kmax up to 9 but still I am not able to solve >> my problem. >> >> Please suggest any other solution for this error or any other method to >> calculate the correct band gap. >> >> Thanks in advance. >> >> With kind regards, >> >> -- >> Alpa Dashora >> >> >> ______________________________**_________________ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac.**at <Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/** >> w...@zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >> >> > -- > ------------------------------**----------- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pbl...@theochem.tuwien.ac.at > ------------------------------**----------- > ______________________________**_________________ > Wien mailing list > w...@zeus.theochem.tuwien.ac.**at <Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > SEARCH the MAILING-LIST at: http://www.mail-archive.com/** > w...@zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> > -- Alpa Dashora
_______________________________________________ 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
