Hi Zahra your both DOS distributions are essentially quite close, only that one of them (that with 288 atoms) uses much less k-points (the 6*6 mesh). The resulting energy values are too sparse, that's why you see strongly fluctuating DOS curve. The other calculation (with 200 atoms) uses much more k-points (10*10 mesh) and the resulting DOS is much more smooth.
Solution: - increase the density of k-points (at least just for PDOS calculation, see the switch PDOS.kgrid Monkhorst Pack ) and/or - increase the broadening of DOS by e.g. setting Electronic Temperature, or set the appropriate broadening parameter in ProjectedDensityOfStates block. The exact "fix" depends on what exactly do you want: an accurate smooth curve or merely a reasonably looking one, without strong unphysical fluctuations. After all, this is just about the graphic representation... Best regardsAndrei ----- Zahra Talebi <talebi_z2...@yahoo.com> a écrit : >hi every body i am working on graphene surface, and I got a problem. I am trying the different super cell. for supercell with 200 atom I got the right DOS and band file. but for supercell with 288 atom I got wrong DOS but right band. I am attaching the fdf file to my e-mail. does any body knows the problem. I also attached the DOS file I really appreciate your guide zahra
