Al的声子谱计算.docx

Al的声子谱计算hhwj340本文介绍计算Al的声子的计算的过程。使用的软件是ABINIT软件包(version 7.4.2)。使用的赝势是模守恒赝势(TM型),交换关联能使用 GGA近似(PBE型)。计算声子时，应用的理论方法是线性响应理论。计算的具体参数见输入文件。Step 1:对Al的结构进行驰豫,输入文件如下：# Crystalline aluminum : optimization of the lattice parameter# at fixed number of k points and broadening.#Definition of occupation numbersnband = 6occopt 4tsmear 0.05#Definition of the unit cellacell 3*7.60 # This is equivalent to 7.60 7.60 7.60rprim 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 parametersoptcell 1ionmov 3ntime 10dilatmx 1.05ecutsm 0.5#Definition of the atom typesntypat 1 # There is only one type of atomznucl 13 # The keyword znucl 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 atomsnatom 1 # There is only one atom per celltypat 1 # This atom is of type 1, that is, Aluminumxred # 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 setecut 20.0 # Maximal kinetic energy cut-off, in Hartree#Exchange-correlation functionalixc 11 # LDA Teter Pade parametrization#Definition of the k-point gridngkpt 12 12 12 # This is a 2x2x2 FCC grid, based on the primitive vectorsnshiftk 4 # 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 procedurenstep 10 # Maximal number of SCF cyclestoldfe 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)