You need to work out what the warning is from, I.e. grep :WARN *scf before anything else.
--- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gender equity project, www.cfw.org/100-percent Co-Editor, Acta Cryst A On Apr 18, 2016 01:50, "213214...@nitt.edu" <213214...@nitt.edu> wrote: > Dear W2k users, > I convey the greets to Dr.Blaha for his assistance with that I have > specified the spin of Fe & other elements of BFO. > The SCF has been initiated and converged after 40 cycles for the > ENERGY but the notice popped up, > > in cycle 40 ETEST: .0000015050000000 CTEST: .0009601 > LAPW0 END > LAPW1 END > LAPW1 END > LAPW2 END > LAPW2 END > CORE END > CORE END > MIXER END > charge in SCF NOT CONVERGED. > Is it fine to carry on with the calculations and also during the > convergence check i.e analysis, none of the plots showed > up(ENE,FER,MMTOT,MMI,) > > Note: > > :ENE : *WARNING** TOTAL ENERGY IN Ry = -276961.59054335 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -276961.59054084 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -276961.59054059 > :ENE : *WARNING** TOTAL ENERGY IN Ry = -276961.59054187 > > :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 0.00061 > :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 0.00041 > > Kindly, provide me guidance in rectifying this problem with a suitable > solution ASAP. > > > Regards, > KAARTHIKEYAN S > NITT. > _______________________________________________ > 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