> > Dear everyone, > I try to calculate the band structure of ta2o5, but it is too > time-consumption, so i doubt that the input file is something wrong, > please see in the attachment and help me check it.Thanks very much! > Bo Xiao
Dear Bo Xiao: your sustem is big and periodic (lot of overlaps); nobody knows how big your computer is. Are you happy with your "regular" electronic structure calculation (on a k-mesh of your ~130 points)? If yes, then the band structure is nothing special, it's just a calculation with different k-points (~300 in your case) ... If it takes too long you can cut in in pieces; you don't have to run it in a single run. Beside the point: are you sure SZP is good for your purposes? Best regards Andrei Postnikov
