侯柱锋vasp软件包使用入门指南

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VASP^‡¦^\€Hûι(zfhou@fudan.edu.cn)EŒÆÔnXƬ2005c1128FÁ‡Ãþ=ø2005c123F–4F3®÷ê^‡úiލVASPԁþ¦^§‡áuÃþŠö©¥J˜§S§Œ±Jø¦^3ë¦^ÃþL§¥§X‘ؘÙ/§Œ±ëVASP=©Ãþ½email5\ÎÃþŠöX@Ãþ,/I‡½?U§žemailÏÃþŠöÃþëVASP=©manual!G.Kressew±9lpëþÂ8]ÃþÃþ­:3uéVASP^‡¦^?1\€50 §k'VASP^‡?1á[nØÄ:žgCëƒ'©zÚ]8¹§1VASP^‡{ü0 2§2VASP§S?ÈÚSC3§2.1¤I©‡.......................................3§2.2?ÈSCÚ½......................................4§3VASP§ṠÑ\©‡5§3.1INCAR©‡.......................................6§3.2POTCAR©‡......................................7§3.3POSCAR©‡......................................8§3.4KPOINTS©‡.....................................10§4VASP§ṠÑÑ©‡11§4.1OUTCAR©‡......................................11§4.2CHGÚCHGCAR©‡.................................13§4.3DOSCARÚEIGENVAL©‡..............................14§4.4Ù¦©‡.........................................141§5ëꘆÀJE|14§5.1ENCUT.........................................14§5.2PREC..........................................16§5.3EDIFFÚEDIFFG....................................16§5.4ISTARTÚICHARG...................................16§5.5GGAÚVOSKOWN...................................16§5.6ISIF............................................16§5.7ISMEARÚSIGMA...................................17§5.8RWIGS..........................................19§5.9k:ê8½k-meshŒ`z.............................19§6áÄ5ŸOŽ{ÚÚ½20§6.1ü‡fOŽ.....................................20§6.2(ë꣬‚~êÚf ˜ëê¤`z....................22§6.2.1{üœ¹...................................22§6.2.2E,œ¹...................................23§6.2.3˜g.`z½Ü`z.............................25§6.3(ÜU..........................................26§6.4gU֗Ý.....................................26§6.5U‘(.........................................28§6.6f—Ý.......................................29§6.7á^55ŸOŽ..................................30§6.8L¡NXOŽ.....................................31§6.8.1áN5ŸOŽ...............................31§6.8.2slab.E.................................31§6.8.3L¡NX(`z..............................32§6.8.4L¡NX5ŸOŽ..............................33§7tools¥§S`²33§7.1murn.f..........................................33§7.2gk.fÚpbnd.f.......................................34§7.3splitdosÚvp.......................................35§1VASP^‡{ü0 VASP´ViennaAb-initoSimulationPackage §§´Äu—ݍ¼nØe¿|^²¡Å³{?1lÞ©fÄåÆÚ1˜nf(OŽ^‡§´8cá[ÚOŽÔŸ‰ÆïÄ¥š~61û^^‡ƒ˜†Car-Parrinello©fÄåÆ(MD)ØÓ´§§3z‡MDžmÚS°(¦)NX]žÄ3°(OŽf¤ÉåÚNXAåÜþéf ˜?1´þ¦ƒˆ]žÄélf¢ÚdfƒmƒpŠ^æ2^Vanderbilt‡^³(ultra-softVanderbiltpseudopotentials,US-PP)½M\ÝKŐ{(projector-augmentedwavemethod,PAW)5£ã§Ïd3?n¹LÞ7ჽ±ÏL¥1˜üƒNXžUŒŒ~OŽ¤I‡²¡Åê8‡@,VASP†Óaf(OŽ^‡ƒ'äkŒ`:3uµ•§Jø±ÏL¥A܃³§ù³¿²Lc[ÿÁ¶Ò´äkŒ^5š~p³¥•¢y`zŽ{(RMM-DISS,blockedDavidsonÚÝFÝ{)Çp…­½5Е,vkã/.¡§´¦^© [§\€¯•¤|±OŽÅ²(üÅ!OŽ8+!‡?IþOŽÅڇ?•þOŽÅ)š~2§A3¤ke(IntelPentiumX!AthlonXCPU!DECAlphaÅ)OŽÅìþÑkš~p$1ÇVASP^‡äkrŒOŽõU§V)/ù§§äk±eõUµ•æ^±Ï5.^‡(½‡œ.)?nf!©f!ìq!B’‚(½+)!!¬N!O¬Úý5᧱9L¡NX!—NXÚN¶•OŽá(ëê(…,…,¬‚~ê§f ˜)Ú.¶•OŽáG§ÚåÆ5Ÿ(N5þÚ5~ê)¶•OŽáf((U?!֗ݩÙ!U‘!f—ÝÚELF)§¿«á¥zƅA¶•lÞ©fÄåÆ[¶•OŽá1Æ!^ÆÚ¬‚ÄåÆ5Ÿ¶•8c3mu§OŽá-u(GWOâf?)¡5Ÿ8cVASP^‡3¥I/«˜“nû´®÷ê^‡úi()§XJsŽ ïVASP^‡Œ±éXTúi§2VASP§S?ÈÚSCe¡±VASP4.6‡~§0 ÙG1Œ‰1¬?ÈSC§2.1¤I©‡•VASP“èµvasp.4.6.tar.gzÚvasp.4.lib.tar.gz•êÆ¥µLAPACKÚBLAS()§½mkl(Üintelfotran?Èì^)§½ATLAS()§½LibGOTO()3•Fortran?ÈìµPGIfortran–4.0±þ‡()§½Intelifc(8.0±þ‡´ifort,)§2.2?ÈSCÚ½VASP?Èæ^´makefile5?1§XJ\éLinux^‡SCØÙG§Œ±k3Intelnetþ^google5|¢'…c/makefilelinux)”5Ö¿ƒ'SNe¡æ^PGIfortan?Èìpgf90!ATLASêÆ¥éVASP4.6?1?Èùpb½®²SCÐfortran?È짤k©‡Ñ˜3/home/xxxx/VASPSRC8¹e§Åì´LinuxRedhat9.0öŠXÚ•e1atlas3.6.0LinuxP4SSE2.tar.gz§¿^Xe·-)صtarxzvfatlas3.6.0_Linux_P4SSE2.tar.gz)ؘ‡8¹LinuxP4SSE2§3d8¹ek‡libf8¹§Tlibf8¹¥©‡libatlas.a,libcblas.a,libf77blas.a,liblapack.a,ùÒ´?Èvaspž¤I‡êÆ¥©‡ƒ˜•^Xe·-)Øvasp.4.6.tar.gzÚvasp.4.lib.tar.gzµtarxzvfvasp.4.6.tar.gztarxzvfvasp.4.lib.tar.gz)Ø©O8¹vasp.4.6Úvasp.4.lib§8¹vasp.4.6¥©‡´vasṗ“è§vasp.4.lib´?ÈvaspžI‡˜A½êÆ¥§S§3ùü‡8¹¥Ñk?Ȟ¤^makefile©‡§éÅìÚfortran?Èì§ÀJƒAmakefile•?\vasp.4.lib8¹§ÀJmakefile.linuxpg§¿r§€¤makefile§,…\make·-m©?ȇ·-Xeµcdvasp.4.libcpmakefile.linux_pgmakefilemake?Ȥõ§libdmy.a©‡4•òÑvasp.4.lib8¹§?\vasp.4.68¹§ÀJmakefile.linuxpg§¿r§€¤makefile§?6makefile©‡§ÏL?U311291?ATLASHOMECþDŠ§˜§Šc¡)ØLinuxP4SSE2¤38¹(/home/xxxx/VASPSRC/LinuxP4SSE2)?UcSN:#AtlasbasedlibrariesATLASHOME=$(HOME)/archives/BLAS_OPT/ATLAS/lib/Linux_ATHLONXP_SSE1/BLAS=-L$(ATLASHOME)-lf77blas-latlas?USNµ#AtlasbasedlibrariesATLASHOME=$(HOME)/VASP_SRC/Linux_P4SSE2/lib/BLAS=-L$(ATLASHOME)-lf77blas-latlas?Umakefile©‡§…\make·-m©?Èvasp‡·-µcd..cdvasp.4.6cpmakefile.linux_pgmakefile?6?Umakefile©‡make?Ȥõ§ÒŒ±VASP^‡G1Œ‰1©‡vasp¬XJ‡?Èmakeparam¬(ù´VASP˜‡ó

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