初学四点选择

初学VASP(四)k点的选择VASP(四)k点的TheBlochtheoremchangestheproblemofcalculatinganinfinitenumberofelectronicwavefucntionstooneofcalculatingafinitenumberofwavefunctionsat初学VASP(四)k点的选择VASP(四)k点的TheBlochtheoremchangestheproblemofcalculatinganinfinitenumberofelectronicwavefucntionstooneofcalculatingafinitenumberofwavefunctionsataninfinitenumberofk-points.参见CASTEP的帮助文档，他和是使用了tetrahedron方法的时候。暂时还不知道不包括的好处，为了减少k点？)Line1:commentlinenoLine2k'0'自动生成网格(Automatick-meshM.Enteringallk-pointsLine3(Cartesian)（Reciprocal）同样的'cCkK'forCartesian，其他首字母则自动切换到ReciprocalLine4-n:kxyzWxyz是三个坐标，Wk点注意C坐标和R坐标的定义Ck=(2π/a)(xyzRk=x*b1+y*b2+z*b3b1-3比如一些常用的高对称性点的C和R坐标： CartesianReciprocal(unitsof(unitsofG(00(00)L( 1(1/21/2)(1/2 1L( 1(1/21/2)(1/2 1(3/43/40)(1/21/21/2(1/23/41/4(3/83/83/4)(1/21/21/2IBZKPTfileKPOINTSfile来用，其实这也是这个输入大，通过全手动尽可能的优化k点也就必需了。L.半手动/Stringsofk-pointsforbandstructure方向上生成指定数目的k点。:Line2.5LforLine-modeLine3:输入格式标识。同前。CorLine4-n:xyz。每两行的点连成一线，在两点间生成指定数目的k点。每两行两行之间以空行区分（不空的话,VASP可能也认得出，没试过）10!10intersections000!!0.50.50.50.5!0.50.750.25!Line2:0！numberofk-points=0->automaticgenerationLine3:AforfullyautomaticorGforГ/GammaorMforMonkhorst-应的圆就拉成了椭圆，来确保三个倒格矢方向上覆盖的k点数为lLine4：lengthUsefulvaluesforthelengthvarybetween10(largegapinsulators)and100(d-metals).Line4:N1N2N3Line5:s1s2s3000MLine4:N1N2Line5:s1s2s3如c0.250000.250000.00.0g4400c0.250000.250000.50.5m4400tetrahedra方法，帮助文档说用于全手动模式，可选。具体设定原文如下：Inthiscase,thenextlinemuststartwith'T'or't'signalingthatthisconnectionlistissupplied.Onthenextlineafterthis'controlline'onemustenterthenumberoftetrahedraandthevolumeweightforasingletetrahedron(alltetrahedramusthavethesamevolume).Thevolumeweightissimplytheratiobetweenthetetrahedronvolumeandthevolumeofthe(total)Brillouinzone.Thenalistwiththe(symmetrydegeneration)weightandthefourcornerpointsofeachtetrahedronfollows(fourintegerswhichrepresenttheindicestothepointsinthek-pointlistgivenabove,1correspondstothefirstentryinthelist).Warning:Incontrasttotheweightingfactorsforeachk-pointyoumustprovidethecorrect'volumeweight'and(sym