):ü`h*ØiɈÉEýb2Èiý!ZºüèH*ØéÈÈÈ¥ü‚²ü!züC*ØIN€ |H¦BŸ“áÿüè¦<ŸAÈDpX|bx”!ÿ |Ã3xü@¢$<¿Ø!@8eo„€@€¡DHÕ8`HMÈBÉFýb$ÈÆÈfý*X*Ù&Éüè$ü¦8*ئÈ‚ü$ü#*Ø&€Áh8!`ƒáÿü|ȦN€ ÈÉüá<ØçÈÃȦüA1|ØGȃ|ã;xÈfüA üØGN€ |H¦BŸ“áÿüè¦<¿AÈEo€|bx”!ÿ |ã;xü@¢$<ŸØ!@8dnÌ€@€¡DHý8`HuÈDÉBýb$ý*X(Ù'ÉÈÂüè$ü¦8(اÈ„Èbü$ü#(Ø'€Áh8!`ƒáÿü|ȦN€ É&ÈÈãý|ȃÙÈÆü¡9¼Ø£ÈfüA üØCN€ |H¦BŸ“áÿüè¦<¿AÈEn¬”!ÿ ü@¢$<ŸØ!@8dn€@€¡DH18`H©ÈDÉCýb$ÈÃÈcý*X(Ù#Éüè$ü¦8(أȄü$ü#(Ø#€Áh8!`ƒáÿü|ȦN€ |H¦“áÿüABŸ”!ÿ°è¦Éd<ßÉ$üKòÉDÈn ü)zý ºü@¢<Ÿ8dm˜H­8`HÈcÈ#üCòɃý¡zýljºü‹@$ýD |ÙEÉ#ÉüäJ<ØåÈÃ|£+xȤüd1|Øe€¡X8!Pƒáÿü|¨¦N€ |H¦“áÿüABŸ”!ÿ°è¦ÉD<¿Éüj²É$È%m\üH:ü zü@¢<Ÿ8dmHý8`HUÈ#ÉcüA²ÈÃý‹:ýFbzüŠ$ý$Z<Ù#Éüä <ØãȤü1|Ø€ÁX8!Pƒáÿü|ȦN€ |¦BŸ}h¦=k|¦…‹¯@}‰¦N€ |¦BŸ}h¦=k|¦…‹¯$}‰¦N€ |¦BŸ}h¦=k|¦…‹¯}‰¦N€ |¦BŸ}h¦=k|¦…‹®ì}‰¦N€ |¦BŸ}h¦=k|¦…‹®Ð}‰¦N€ |¦BŸ}h¦=k|¦…‹®´}‰¦N€ |¦BŸ}h¦=k|¦…‹®˜}‰¦N€ |¦BŸ}h¦=k|¦…‹®|}‰¦N€ |¦BŸ}h¦=k|¦…‹®`}‰¦N€ |¦BŸ}h¦=k|¦…‹®D}‰¦N€ |¦BŸ}h¦=k|¦…‹®(}‰¦N€ |¦BŸ}h¦=k|¦…‹® }‰¦N€ |¦BŸ}h¦=k|¦…‹­ð}‰¦N€ |¦BŸ}h¦=k|¦…‹­Ô}‰¦N€ |¦BŸ}h¦=k|¦…‹­¸}‰¦N€ |¦BŸ}h¦=k|¦…‹­œ}‰¦N€ |¦BŸ}h¦=k|¦…‹­€}‰¦N€ |¦BŸ}h¦=k|¦…‹­d}‰¦N€ |¦BŸ}h¦=k|¦…‹­H}‰¦N€ |¦BŸ}h¦=k|¦…‹­,}‰¦N€ |¦BŸ}h¦=k|¦…‹­}‰¦N€ |¦BŸ}h¦=k|¦…‹¬ô}‰¦N€ |¦BŸ}h¦=k|¦…‹¬Ø}‰¦N€ |¦BŸ}h¦=k|¦…‹¬¼}‰¦N€ |¦BŸ}h¦=k|¦…‹¬ }‰¦N€ |¦BŸ}h¦=k|¦…‹¬„}‰¦N€ |¦BŸ}h¦=k|¦…‹¬h}‰¦N€ |¦BŸ}h¦=k|¦…‹¬L}‰¦N€ |¦BŸ}h¦=k|¦…‹¬0}‰¦N€ |¦BŸ}h¦=k|¦…‹¬}‰¦N€ |¦BŸ}h¦=k|¦…‹«ø}‰¦N€ |¦BŸ}h¦=k|¦…‹«Ü}‰¦N€ |¦BŸ}h¦=k|¦…‹«À}‰¦N€ |¦BŸ}h¦=k|¦…‹«¤}‰¦N€ |¦BŸ}h¦=k|¦…‹«ˆ}‰¦N€ |¦BŸ}h¦=k|¦…‹«l}‰¦N€ |¦BŸ}h¦=k|¦…‹«P}‰¦N€ |¦BŸ}h¦=k|¦…‹«4}‰¦N€ |¦BŸ}h¦=k|¦…‹«}‰¦N€ |¦BŸ}h¦=k|¦…‹ªü}‰¦N€ |¦BŸ}h¦=k|¦…‹ªà}‰¦N€ |¦BŸ}h¦=k|¦…‹ªÄ}‰¦N€ |¦BŸ}h¦=k|¦…‹ª¨}‰¦N€ |¦BŸ}h¦=k|¦…‹ªŒ}‰¦N€ |¦BŸ}h¦=k|¦…‹ªp}‰¦N€ |¦BŸ}h¦=k|¦…‹ªT}‰¦N€ |¦BŸ}h¦=k|¦…‹ª8}‰¦N€ |¦BŸ}h¦=k|¦…‹ª}‰¦N€ |¦BŸ}h¦=k|¦…‹ª}‰¦N€ |¦BŸ}h¦=k|¦…‹©ä}‰¦N€ |¦BŸ}h¦=k|¦…‹©È}‰¦N€ |¦BŸ}h¦=k|¦…‹©¬}‰¦N€ |¦BŸ}h¦=k|¦…‹©}‰¦N€ |¦BŸ}h¦=k|¦…‹©t}‰¦N€ |¦BŸ}h¦=k|¦…‹©X}‰¦N€ |¦BŸ}h¦=k|¦…‹©<}‰¦N€ |¦BŸ}h¦=k|¦…‹© }‰¦N€ |¦BŸ}h¦=k|¦…‹©}‰¦N€ |¦BŸ}h¦=k|¦…‹¨è}‰¦N€ |¦BŸ}h¦=k|¦…‹¨Ì}‰¦N€ |¦BŸ}h¦=k|¦…‹¨°}‰¦N€ |¦BŸ}h¦=k|¦…‹¨”}‰¦N€ |¦BŸ}h¦=k|¦…‹¨x}‰¦N€ |¦BŸ}h¦=k|¦…‹¨\}‰¦N€ |¦BŸ}h¦=k|¦…‹¨@}‰¦N€ |¦BŸ}h¦=k|¦…‹¨$}‰¦N€ |¦BŸ}h¦=k|¦…‹¨}‰¦N€ |¦BŸ}h¦=k|¦…‹§ì}‰¦N€ |¦BŸ}h¦=k|¦…‹§Ð}‰¦N€ |¦BŸ}h¦=k|¦…‹§´}‰¦N€ |¦BŸ}h¦=k|¦…‹§˜}‰¦N€ |¦BŸ}h¦=k|¦…‹§|}‰¦N€ |¦BŸ}h¦=k|¦…‹§`}‰¦N€ |¦BŸ}h¦=k|¦…‹§D}‰¦N€ |¦BŸ}h¦=k|¦…‹§(}‰¦N€ |¦BŸ}h¦=k|¦…‹§ }‰¦N€ |¦BŸ}h¦=k|¦…‹¦ð}‰¦N€ |¦BŸ}h¦=k|¦…‹¦Ô}‰¦N€ |¦BŸ}h¦=k|¦…‹¦¸}‰¦N€ |¦BŸ}h¦=k|¦…‹¦œ}‰¦N€ |¦BŸ}h¦=k|¦…‹¦€}‰¦N€ |¦BŸ}h¦=k|¦…‹¦d}‰¦N€ |¦BŸ}h¦=k|¦…‹¦H}‰¦N€ |¦BŸ}h¦=k|¦…‹¦,}‰¦N€ __dyld_mod_term_funcs__dyld_make_delayed_module_initializer_callsThe kernel support for the dynamic linker is not present to run this program. Loading configuration from file "%s": configuration name = "%s" %lf %lf %lf %lf %dnum_species = %d, np = %d; dynamicsCartesianLoading species designation from file "%s": POMASSPOMASS =%lf%d %c%c atoms assigned; End of DatasetPOSCARPOTCAR Purpose: convert VASP POSCAR + POTCAR to Ju Li's configuration format.see www/liju99/Graphics/A/ for details. Usage: %s cfg_fname (POSCAR, POTCAR in ./) or, %s POSCAR_fname cfg_fname (POTCAR in ./) or, %s POTCAR_fname POSCAR_fname cfg_fname "%s" + "%s" -> "%s". whiteturquoiseburlywoodForestGreengrayredbrownpurpleLightSteelBluemagentaLimeGreenMediumVioletRedLightGoldenrodRoyalBlueMistyRosecyancoralgreenYellowGreenMediumSpringGreenyellowthistlechartreuseplumDeepPink AUnknownIAhydrogen group non-metalH,Li,Na,K,Rb,Cs,Fr1sgasP63/mmchcp HHydrogenHeHeliumVIIIBVIIIAnoble gasHe,Ne,Ar,Kr,Xe,Rn1s2Fm-3mfccLiLithiumhydrogen group alkali metal2ssolidIm-3mbccBeBerylliumIIAalkali earthBe,Mg,Ca,Sr,Ba,Ra2s2 BBoronIIIBIIIAboron group non-metalB,Al,Ga,In,Tl2s2 2pR-3mrrhombohedral CCarbonIVBIVAcarbon group non-metalC,Si,Ge,Sn,Pb2s2 2p2 NNitrogenVBVBAnitrogen group (pnictogen) non-metalN,P,As,Sb,Bi2s2 2p3 OOxygenVIBVIAoxygen group (chalcogen) non-metalO,S,Se,Te,Po2s2 2p4C12/m1monoclinic FFluorineVIIBVIIAhalogenF,Cl,Br,I,At2s2 2p5C12/c1NeNeon2s2 2p6NaSodium3sMgMagnesium3s2AlAluminiumboron group metal3s2 3pSiSilicon3s2 3p2Fd-3mdiamond PPhosphorus3s2 3p3Htriclinic SSulfur3s2 3p4FdddzorthorhombicClChlorine3s2 3p5unavailableArArgon3s2 3p6 KPotassium4sCaCalcium4s2ScScandiumscandium group transition metalSc,Y,La,Ac3d 4s2TiTitaniumtitanium group transition metalTi,Zr,Hf3d2 4s2 VVanadiumVAvanadium group transition metalV,Nb,Ta3d3 4s2CrChromiumchromium group transition metalCr,Mo,W3d5 4sMnManganesemanganese group transition metalMn,Tc,Re3d5 4s2I-43mcubicFeIronVIIIiron group transition metalFe,Ru,Os3d6 4s2CoCobaltcobalt group transition metalCo,Rh,Ir3d7 4s2NiNickelnickel group transition metalNi,Pd,Pt3d8 4s2Fm3mCuCopperIBcopper group transition metalCu,Ag,Au3d10 4sZnZincIIBzinc group transition metalZn,Cd,Hg3d10 4s2GaGallium3d10 4s2 4pCmcaGeGermaniumcarbon group metal3d10 4s2 4p2AsArsenic3d10 4s2 4p3R-3mtrigonalSeSelenium3d10 4s2 4p4BrBromine3d10 4s2 4p5liquidKrKrypton3d10 4s2 4p6RbRubidium5sSrStrontium5s2 YYttrium4d 5s2ZrZirconium4d2 5s2NbNiobium4d4 5sMoMolybdenum4d5 5sTcTechnetium4d6 5sradioactive solidRuRuthenium4d7 5sRhRhodium4d8 5sPdPalladium4d10AgSilver4d10 5sCdCadmium4d10 5s2InIndium4d10 5s2 5pI4/mmmtetragonalSnTin4d10 5s2 5p2I41/amdSbAntimonynitrogen group (pnictogen) metal4d10 5s2 5p3R3-mhTeTellurium4d10 5s2 5p4P3121 IIodine4d10 5s2 5p5XeXenon4d10 5s2 5p6CsCaesium6sBaBarium6s2LaLanthanum5d 6s2CeCeriumlanthanoidslanthanide series rare earthCe,Th4f2 6s2PrPraseodymiumPr,Pa4f3 6s2NdNeodymiumNd,U4f4 6s2PmPromethiumPm,Np4f5 6s2SmSamariumSm,Pu4f6 6s2EuEuropiumEu,Am4f7 6s2GdGadoliniumGd,Cm4f7 5d 6s2TbTerbiumTb,Bk4f9 6s2DyDysprosiumDy,Cf4f10 6s2HoHolmiumHo,Es4f11 6s2ErErbiumEr,Fm4f12 6s2TmThuliumTm,Md4f13 6s2YbYtterbiumYb,No4f14 6s2LuLutetiumLu,Lr4f14 5d 6s2HfHafnium4f14 5d2 6s2TaTantalum4f14 5d3 6s2 WTungsten4f14 5d4 6s2ReRhenium4f14 5d5 6s2OsOsmium4f14 5d6 6s2IrIridium4f14 5d7 6s2PtPlatinum4f14 5d9 6sAuGold4f14 5d10 6sHgMercury4f14 5d10 6s2TlThallium4f14 5d10 6s2 6pPbLead4f14 5d10 6s2 6p2BiBismuth4f14 5d10 6s2 6p3C2/mPoPoloniumoxygen group (chalcogen) metal4f14 5d10 6s2 6p4Pm-3mAtAstatine4f14 5d10 6s2 6p5RnRadon4f14 5d10 6s2 6p6FrFrancium7sRaRadium7s2AcActinium6d 7s2ThThoriumactanoidsactinide series rare earth6d2 7s2PaProtactinium5f2 6d 7s2 UUranium5f3 6d 7s2CmcmNpNeptunium5f4 6d 7s2PnmaPuPlutonium5f6 7s2P21/mAmAmericium5f7 7s2CmCurium5f7 6d 7s2BkBerkelium5f9 7s2CfCalifornium5f10 7s2EsEinsteinium5f11 7s2FmFermium5f12 7s2MdMendelevium5f13 7s2NoNobelium5f14 7s2LrLawrencium5f14 6d 7s2RfRutherfordium5f14 6d2 7s2DbDubnium5f14 6d3 7s2SgSeaborgium5f14 6d4 7s2BhBohrium5f14 6d5 7s2HsHassium5f14 6d6 7s2MtMeitnerium5f14 6d7 7s2Atoms.c: line 89: rebind_ct:REALLOC: error occurred when allocating %d bytes for pointer "*tp" of type "Tp". rebind_ct: length of "%s" is not an integer multiple of std. chemical symbol string length %d. rebind_ct: you wrote too much. rebind_ct: too many species. ------------- Chemical Species Report ----------- Idx Type Z Avg.Mass Count Abundance Wt.Pct. %2d %2s %3d %7.3f%9d %6.2f%% %6.2f%% ------------------------------------------------- Atoms.c: line 186: Config_compact_index:MALLOC: error occurred when allocating %d bytes for pointer "tmp" of type "double". Atoms.c: line 187: Config_compact_index:MALLOC: error occurred when allocating %d bytes for pointer "idx" of type "int". Atoms.c: line 188: Config_compact_index:CALLOC: error occurred when allocating %d bytes for pointer "hook" of type "int". Atoms.c: line 189: Config_compact_index:MALLOC: error occurred when allocating %d bytes for pointer "oldtp" of type "Tp". Search_atom_by_symbol: non-existent atom symbol "%s". # -------------- Species Summary -------------- Type Mass[amu] Count Abundance Wt. Pct. %2s %7.3f%9d %6.2f%% %6.2f%% --------------------------------------------- For the %s atom, its nearest neighbor is a %2s atom bonding distance = %.15g = %.15g A. .blitzwNumber of particles = %d (required) this must be the first line A = 1.0 Angstrom (basic length-scale) (optional) basic length-scale: default A = 1.0 [Angstrom] H0(%1d,%1d) = %.15g A (required) this is the supercell's %s edge, in A Transform(%1d,%1d) = %.15g (optional) apply additional transformation on H0: H = H0 * Transform; default = Identity matrix. eta(%1d,%1d) = %.15g (optional)