Sometimes you have to increase the emax in case.in1 K-VECTORS FROM UNIT:4 -7.0 ***2.5*** 13 red emin/emax/nband
________________________________ De: wien-boun...@zeus.theochem.tuwien.ac.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de ding <dingming...@qq.com> Enviado: jueves, 24 de julio de 2014 03:54 a.m. Para: wien2klist Asunto: [Wien] dos of bcc iron Dear all I am calculating the density of states of the bcc iron, the lattice parameter is 5.416902 Bohr, the space group is NO. 229, the problem I encoutered is that when calculating the density of states, the plotted range of energy is alway less than the Fermi level, ? I see in the case.int file that the Emax is lager than the Fermi level, could someone help me to see why the plotted range of energy is less than the Fermi level? ? Thanks a lot Mingcui Tongji universigy China
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