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1、1Specificationofanextensibleandportablefileformatforelectronicstructureandcrystallographicdata.X.Gonze(1,2,+),C.-O.Almbladh(1,3),A.Cucca(1,4),D.Caliste(1,2,5),C.Freysoldt(1,6),M.A.L.Marques(1,7,8),V.Olevano(1,4,9),Y.Pouillon(1,2,10),M.J.Verstraete(1,11)(1)E
2、uropeanTheoreticalSpectroscopyFacility(ETSF)(2)UniversitéCatholiquedeLouvain,Louvain-la-Neuve(Belgium)(3)UniversityofLund,Lund(Sweden)(4)LSI,CNRS-CEA,EcolePolytechnique,Palaiseau(France)(5)C.E.A.Grenoble,Grenoble(France)(6)Fritz-Haber-Institut,Berlin(German
3、y)(7)U.Lyon1,Villeurbanne(France)(8)U.Coimbra,Coimbra(Portugal)(9)InstitutNEEL,CNRSandU.JosephFourier,Grenoble(France)(10)UniversidaddelPaisVascoUPV/EHU,Donostia-SanSebastiàn(Spain)(11)U.York,York(UnitedKingdom)+Correspondingauthor.AbstractInordertoallowdif
4、ferentsoftwareapplications,inconstantevolution,tointeractandexchangedata,flexiblefileformatsareneeded.AfileformatspecificationfordifferenttypesofcontenthasbeenelaboratedtoallowcommunicationofdataforthesoftwaredevelopedwithintheEuropeanNetworkofExcellence"NA
5、NOQUANTA",focusingonfirst-principlescalculationsofmaterialsandnanosystems.Itmightbeusedbyothersoftwareaswell,andisdescribedhereindetail.TheformatreliesontheNetCDFbinaryinput/outputlibrary,alreadyusedinmanydifferentscientificcommunities,thatprovidesflexibili
6、tyaswellasportabilityaccrosslanguagesandplatforms.ThankstoNetCDF,thecontentcanbeaccessedbykeywords,ensuringthefileformatisextensibleandbackwardcompatible.PACS:61.68.+nCrystallographicdatabases63.20.dkFirst-principlestheory71.15.ApBasissetsandrelatedmethodol
7、ogy.Keywords:electronicstructure;fileformatstandardization;crystallographicdatafiles;densitydatafiles;wavefunctionsdatafiles;NetCDF.2IntroductionStandardizationoffileformatsisaprerequisiteforseamlessdataexchangebetweenapplications.Differentstandardsmightbeu
8、sedconcurrently,as,forexample,JPEG,TIFF,PICT,PNG,GIF,EPS,...,thatencode2Dimages.Thedevelopmentofassociatedconversionsoftwarequicklyfollowsthedefinitionofthespecification.Inthescientificcommunitydevelop
