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Inthisformatanexplicitlistingofallcoordinatesandoftheconnectiontablesforthetetrahedra四面体—ifonewantstousethetetrahedronintegrationmethods—issupplied(thelatterpartcanbeomittedforfinitetemperature–smearingmethods,seesection7.4).Themostgeneralformatis:Examplefile4Cartesian0.00.00.01.0.00.00.51.0.00.50.52.0.50.50.54.Tetrahedra10.18333333333333361234Thefirstlineistreatedasacommentline.Inthesecondlineyoumustprovidethenumberofk-pointsandinthethirdlineyouhavetospecifywhetherthecoordinatesaregivenincartesianorreciprocalcoordinates.Onlythefirstcharacterofthethirdlineissignificant.TheonlykeycharactersrecognizedbyVASPare’C’,’c’,’K’or’k’forswitchingtocartesiancoordinates,anyothercharacterwillswitchtoreciprocalcoordinates.Anyway,write’reciprocal’toswitchtoreciprocalcoordinatestomakeclearwhatyouwanttouse.Next,thethreecoordinatesandthe(symmetrydegeneration)weightforeachk-pointsfollow(onelineforeachk-point).Thesumofallweightsmustnotbeone–VASPwillrenormalizetheminternally,onlytherelativeratiosofallweightshavetobecorrect.Inthereciprocalmodethek-pointsaregivenbyStringsofk-pointsforbandstructurecalculationsTogenerated“strings”ofk-pointsconnectingspecificpointsoftheBrillouinzone,thethirdlineoftheKPOINTSfilemuststartwithan“L”forline-mode:k-pointsalonghighsymmetrylines10!10intersections5FILESUSEDBYVASP37Line-modecart000!gamma001!X001!X0.501!W0.501!W001!gammaVASPwillgenerate10k-points,betweenthefirstandthesecondsuppliedpoint,10k-pointsbetweenthethirdandthefourth,andanother10pointsbetweenthefinaltwopoints.Thecoordinatesofthek-pointscanbesuppliedincartesian(4thlinestartswithcork)orinreciprocalcoordinates(4thlinestartswithr):k-pointsalonghighsymmetrylines10!10intersectionsLine-moderec000!gamma0.50.50!X0.50.50!X0.50.750.25!W0.50.750.25!W000!gamma
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