Hi there, I would like to ask one thing,as I face this problem almost in every calculation, it is about 'nbnd ' in quantum espresso input. Actually I use to calculate the nbn as per the rule given in manual i.e I use to take 20% more number of valence bands( actually I calculate total number of electrons and then divide them by 2 and take 20% extra electrons ), but since my last few calculations, if I take this value in nbn, I always get 'too few bands', thus now I am giving a random value in nbn when I get either 'charge is wrong'. My apologise, is it because of nbnd value or is there chance of any other error in my input file?I am running a scf calculation with K_points '2 1 1 0 0 0'. Actually I have tried varying other parameters like mixing beta, but I get the same output?
Thanks and regards! Dimpy UCC Ireland -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091220/57121359/attachment.htm
