# In this input file, the location of the information on this or that line # is not important : a keyword is located by the parser, and the related # information should follow. # The "#" symbol indicate the beginning of a comment : the remaining # of the line will be skipped. # Fe normal bcc structure for test of a ferromagnetic calculation # The first dataset is without magnetization for comparison ndtset 2 #spin related quantities (only second dataset) spinat2 0.0 0.0 4.0 nsppol2 2 ! pawspnorb2 1 #generate the total density of states in both cases prtdos 1 #Rather standard input for a bcc metal prtden 1 tolvrs 1.0d-10 acell 3*5.42 ecut 18.0 pawecutdg 20.0 natom 1 nband 8 ngkpt 4 4 4 nshiftk 1 nstep 50 ntypat 1 occopt 3 rprim -0.5 0.5 0.5 0.5 -0.5 0.5 0.5 0.5 -0.5 shiftk 0.5 0.5 0.5 tsmear 0.01 typat 1 xred 0.0 0.0 0.0 znucl 26