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【求助】nband和occ 设置
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ixc 7 nsppol 2 nbanddsto -1 # Crystalline aluminum : optimization of the lattice parameter # at fixed number of k points and broadening. #Definition of occupation numbers occopt 2 nband 3 3 3 3 3 3 3 3 occ 1 1 0 1 1 0 1 1 0 1 1 0 1 0 0 1 0 0 1 0 0 1 0 0 tsmear 0.05 #Definition of the unit cell acell 3*7.60 # This is equivalent to 7.60 7.60 7.60 rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell) 0.5 0.0 0.5 0.5 0.5 0.0 #Optimization of the lattice parameters #optcell 1 #ionmov 3 ntime 10 dilatmx 1.05 #ecutsm 0.5 #Definition of the atom types ntype 1 # There is only one type of atom zatnum 13 # The keyword "zatnum" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, the only type is Aluminum #Definition of the atoms natom 1 # There is only one atom per cell type 1 # This atom is of type 1, that is, Aluminum xred # This keyword indicate that the location of the atoms # will follow, one triplet of number for each atom 0.0 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1. #Definition of the planewave basis set ecut 6.0 # Maximal kinetic energy cut-off, in Hartree #Definition of the k-point grid kptopt 2 # Option for the automatic generation of k points, taking # into account the symmetry ngkpt 2 2 2 # This is a 2x2x2 FCC grid, based on the primitive vectors nshiftk 1 # of the reciprocal space. For a FCC real space lattice, # like the present one, it actually corresponds to the # so-called 4x4x4 Monkhorst-Pack grid, if the following shifts # are used : shiftk 0.5 0.5 0.5 # 0.5 0.0 0.0 # 0.0 0.5 0.0 # 0.0 0.0 0.5 #Definition of the SCF procedure nstep 10 # Maximal number of SCF cycles toldfe 1.0d-6 # Will stop when, twice in a row, the difference # between two consecutive evaluations of total energy # differ by less than toldfe (in Hartree) 新手 我就想问下 怎么 得出 nband 和 occ 是这些呐 我看 tutorial 关于这怎么 觉的 不一样呐 |
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