Generated using Vanderbilt code, version 7 3 4 Author: akohlmey Generation date: 18 9 2006 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 1.00000000000 1.80000000000 -5.56085153241 3P 3 1 6.00 1.00000000000 1.80000000000 -3.79555184584 4S 4 0 2.00 1.00000000000 1.80000000000 -0.88914698696 3D 3 2 1.00 1.00000000000 1.80000000000 -1.17584960125 0 Version Number Ti Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ B88 P86 BP Exchange-Correlation functional 12.00000000000 Z valence -115.54643372794 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 851 Number of points in mesh 4 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 4S 0 2.00 3D 2 1.00 0.00000000000E+00 1.92594586727E-06 3.88481309127E-06 5.87716441663E-06 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-4.02712233369E-11 -4.08845713579E-11 -4.14868978815E-11 -4.20763918643E-11 -4.26498374544E-11 -4.32052022837E-11 -4.37389710223E-11 -4.42494284872E-11 -4.47320381418E-11 -4.51835825472E-11 -4.56010874804E-11 -4.59790494602E-11 -4.63145164605E-11 -4.66025237127E-11 -4.68369790788E-11 -4.70148590215E-11 -4.71276996698E-11 -4.71712915211E-11 -4.71403432731E-11 -4.70229166223E-11 -4.68179109046E-11 -4.65128135070E-11 -4.61022670319E-11 -4.55745471450E-11 -4.49204095189E-11 -4.41355839055E-11 -4.31970097886E-11 -4.21065262729E-11 -4.08431570743E-11 -3.93963143600E-11 -3.77525341506E-11 -3.58950108967E-11 -3.38125201439E-11 -3.14837121984E-11 -2.88926925249E-11 -2.60197972743E-11 -2.28438268805E-11 -1.93514740993E-11 -1.55058327378E-11 -1.12987112870E-11 -6.69003076118E-12 -1.66299196795E-12 3.81428210979E-12 9.77022749186E-12 1.62447372135E-11 2.32620016125E-11 3.08599885796E-11 3.90886429945E-11 4.79669207457E-11 5.75585738431E-11 6.78986115470E-11 7.90386838725E-11 9.10259761502E-11 1.03917784850E-10 1.17769917804E-10 1.32644545602E-10 1.48610426958E-10 1.65716326795E-10 1.84059061949E-10 2.03697805008E-10 2.24721560892E-10 2.47202885534E-10 2.71255096038E-10 2.96937271702E-10 3.24387153298E-10 3.53695615613E-10 3.84951196847E-10 4.18327099131E-10 4.53889014893E-10 4.91805937665E-10 5.32210169321E-10 5.75244265202E-10 6.21071603124E-10 6.69839704164E-10 7.21752759443E-10 7.76960363163E-10 8.35699605785E-10 8.98120929402E-10 9.64483371530E-10 1.03500504559E-09 1.10992212429E-09 1.18949456576E-09 1.27397634044E-09 1.36368016257E-09 1.45888654108E-09 1.55991123823E-09 1.66709926566E-09 1.78078255905E-09 1.90135090788E-09 2.02922028303E-09 2.16473105675E-09 2.30841568889E-09 2.46063930380E-09 2.62197608109E-09 2.79285519048E-09 2.97391480204E-09 3.16563219604E-09 3.36865552455E-09 3.58362806060E-09 3.81119414217E-09 4.05206929052E-09 4.30701302371E-09 4.57679973401E-09 4.86223548666E-09 5.16426602728E-09 5.48368447955E-09 5.82159781455E-09 6.17896977356E-09 6.55686727833E-09 6.95642751797E-09 7.37890057675E-09 7.82549919939E-09 8.29758678089E-09 8.79654180940E-09 9.32384896443E-09 9.88111568078E-09 1.04698933659E-08 1.10920800002E-08 1.17492608157E-08 1.24436223033E-08 1.31770292537E-08 1.39516141443E-08 1.47697738819E-08 1.56337314987E-08 1.65460394976E-08 1.75094080876E-08 1.85264784587E-08 1.96003220211E-08 2.07339545939E-08 2.19305854808E-08 2.31937044747E-08 2.45269519729E-08 2.59339663465E-08 2.74190407937E-08 2.89859803701E-08 3.06396794746E-08 3.23844810244E-08 3.42255654899E-08 3.61678603524E-08 3.82170857222E-08 4.03788996117E-08 4.26593009199E-08 4.50648786771E-08 4.76021909761E-08 5.02783513516E-08 5.31009772016E-08 5.60777306546E-08 5.92171737180E-08 6.25276495092E-08 6.60187670350E-08 6.96998772002E-08 7.35813983324E-08 7.76739553419E-08 8.19889508626E-08 8.65380520485E-08 9.13341780344E-08 9.63901654146E-08 1.01720267393E-07 1.07338786821E-07 1.13261358718E-07 1.19504214569E-07 1.26084358400E-07 1.33019709437E-07 1.40329712888E-07 1.48033483622E-07 1.56152845242E-07 1.64709469721E-07 1.73726786073E-07 1.83229392316E-07 1.93242798211E-07 2.03794734636E-07 2.14913223133E-07 2.26629027798E-07 2.38973133819E-07 2.51979662134E-07 2.65683410920E-07 2.80121338856E-07 2.95332766636E-07 3.11358312337E-07 3.28241578598E-07 3.46027616635E-07 3.64764724724E-07 3.84503068882E-07 4.05295517982E-07 4.27198519174E-07 4.50270188941E-07 4.74572879682E-07 5.00171560008E-07 5.27134789955E-07 5.55534872021E-07 5.85447739807E-07 6.16953322665E-07 6.50136012757E-07 6.85084118268E-07 7.21891330801E-07 7.60655666931E-07 8.01480280756E-07 8.44474535428E-07 8.89752294626E-07 9.37434564725E-07 9.87648279091E-07 1.04052640683E-06 1.09621028853E-06 1.15484726731E-06 1.21659354465E-06 1.28161251337E-06 1.35007743516E-06 1.42216883344E-06 1.49807923128E-06 1.57800828611E-06 1.66216860290E-06 1.75078310103E-06 1.84408572267E-06 1.94232359973E-06 2.04575658152E-06 2.15465788418E-06 2.26931539893E-06 2.39003210423E-06 2.51712606733E-06 2.65093380502E-06 2.79180718697E-06 2.94011898439E-06 3.09625885718E-06 3.26063938999E-06 3.43369336141E-06 3.61587655954E-06 3.80766802788E-06 4.00957444101E-06 4.22212415985E-06 4.44587897844E-06 4.68142609396E-06 4.92938476045E-06 5.19040664373E-06 5.46517763220E-06 5.75441930039E-06 6.05889134972E-06 6.37939273048E-06 6.71676453721E-06 7.07189216033E-06 7.44570679244E-06 7.83918891025E-06 8.25336939811E-06 8.68933490591E-06 9.14822623286E-06 9.63124648827E-06 1.01396602249E-05 1.06747992462E-05 1.12380624143E-05 1.18309261900E-05 1.24549397287E-05 1.31117370316E-05 1.38030334099E-05 1.45306390005E-05 1.52964531144E-05 1.61024788009E-05 1.69508213132E-05 1.78436969712E-05 1.87834375990E-05 1.97724963361E-05 2.08134564557E-05 2.19090335801E-05 2.30620873789E-05 2.42756254790E-05 2.55528139530E-05 2.68969830771E-05 2.83116371675E-05 2.98004663414E-05 3.13673463951E-05 3.30163646102E-05 3.47518160761E-05 3.65782199964E-05 3.85003338800E-05 4.05231631204E-05 4.26519727025E-05 4.48923034551E-05 4.72499863014E-05 4.97311551361E-05 5.23422649325E-05 5.50901047156E-05 5.79818225143E-05 6.10249352813E-05 6.42273523555E-05 6.75973979529E-05 7.11438285952E-05 7.48758568302E-05 7.88031763127E-05 8.29359882809E-05 8.72850172545E-05 9.18615624840E-05 9.66774931572E-05 1.01745311609E-04 1.07078163793E-04 1.12689883516E-04 1.18595022529E-04 1.24808895882E-04 1.31347608036E-04 1.38228107553E-04 1.45468225596E-04 1.53086717105E-04 1.61103317036E-04 1.69538784840E-04 1.78414961698E-04 1.87754822542E-04 1.97582538875E-04 2.07923539225E-04 2.18804574271E-04 2.30253779653E-04 2.42300762098E-04 2.54976663373E-04 2.68314236238E-04 2.82347945812E-04 2.97114037094E-04 3.12650641549E-04 3.28997870362E-04 3.46197913735E-04 3.64295149678E-04 3.83336260306E-04 4.03370349684E-04 4.24449060794E-04 4.46626721947E-04 4.69960464423E-04 4.94510395480E-04 5.20339712364E-04 5.47514906125E-04 5.76105890970E-04 6.06186210584E-04 6.37833196629E-04 6.71128197322E-04 7.06156749270E-04 7.43008811634E-04 7.81778992524E-04 8.22566778311E-04 8.65476788430E-04 9.10619044520E-04 9.58109225308E-04 1.00806898754E-03 1.06062623642E-03 1.11591547376E-03 1.17407811401E-03 1.23526284793E-03 1.29962600010E-03 1.36733193456E-03 1.43855344984E-03 1.51347220269E-03 1.59227917438E-03 1.67517512570E-03 1.76237109406E-03 1.85408892823E-03 1.95056180497E-03 2.05203483004E-03 2.15876560968E-03 2.27102490145E-03 2.38909726607E-03 2.51328173877E-03 2.64389260198E-03 2.78126009031E-03 2.92573121848E-03 3.07767061477E-03 3.23746138023E-03 3.40550602867E-03 3.58222741524E-03 3.76806977461E-03 3.96349975240E-03 4.16900750764E-03 4.38510789230E-03 4.61234161198E-03 4.85127655044E-03 5.10250903387E-03 5.36666526230E-03 5.64440270247E-03 5.93641167491E-03 6.24341686094E-03 6.56617898827E-03 6.90549657004E-03 7.26220767881E-03 7.63719183737E-03 8.03137199911E-03 8.44571657151E-03 8.88124157459E-03 9.33901284716E-03 9.82014840209E-03 1.03258208155E-02 1.08572597504E-02 1.14157546098E-02 1.20026572343E-02 1.26193847169E-02 1.32674224665E-02 1.39483271098E-02 1.46637298121E-02 1.54153395088E-02 1.62049463493E-02 1.70344252397E-02 1.79057395429E-02 1.88209448458E-02 1.97821929262E-02 2.07917357774E-02 2.18519298763E-02 2.29652403953E-02 2.41342457844E-02 2.53616422538E-02 2.66502485461E-02 2.80030107663E-02 2.94230073042E-02 3.09134539685E-02 3.24777091384E-02 3.41192790334E-02 3.58418231994E-02 3.76491598535E-02 3.95452715579E-02 4.15343107389E-02 4.36206054389E-02 4.58086649663E-02 4.81031855730E-02 5.05090562481E-02 5.30313642816E-02 5.56754009470E-02 5.84466669162E-02 6.13508777696E-02 6.43939690451E-02 6.75821013884E-02 7.09216651754E-02 7.44192850053E-02 7.80818237417E-02 8.19163860839E-02 8.59303217920E-02 9.01312280400E-02 9.45269514577E-02 9.91255891017E-02 1.03935488729E-01 1.08965248003E-01 1.14223712762E-01 1.19719973781E-01 1.25463362530E-01 1.31463444970E-01 1.37730014158E-01 1.44273080504E-01 1.51102860355E-01 1.58229761993E-01 1.65664369420E-01 1.73417423220E-01 1.81499798460E-01 1.89922479445E-01 1.98696530800E-01 2.07833064729E-01 2.17343204057E-01 2.27238040921E-01 2.37528590208E-01 2.48225738010E-01 2.59340184300E-01 2.70882379378E-01 2.82862453912E-01 2.95290141862E-01 3.08174695879E-01 3.21524794830E-01 3.35348442500E-01 3.49652858112E-01 3.64444355675E-01 3.79728215565E-01 3.95508542970E-01 4.11788117659E-01 4.28568229899E-01 4.45848506361E-01 4.63626721406E-01 4.81898597524E-01 5.00657590229E-01 5.19894661517E-01 5.39598037234E-01 5.59752952788E-01 5.80341382295E-01 6.01341756537E-01 6.22728664471E-01 6.44472544466E-01 6.66539360047E-01 6.88890267130E-01 7.11481267749E-01 7.34262857541E-01 7.57179664691E-01 7.80170083763E-01 8.03165909343E-01 8.26091967890E-01 8.48865757440E-01 8.71397093608E-01 8.93587772068E-01 9.15331248737E-01 9.36512348417E-01 9.57007004537E-01 9.76682043313E-01 9.95395016188E-01 1.01299409594E+00 1.02931804248E+00 1.04419625578E+00 1.05744892407E+00 1.06888728729E+00 1.07831402583E+00 1.08552379644E+00 1.09030392951E+00 1.09243530723E+00 1.09169344440E+00 1.08784978772E+00 1.08067325935E+00 1.06993206002E+00 1.05539575812E+00 1.03683767782E+00 1.01403761246E+00 9.86784871940E-01 9.54881686337E-01 9.18146968635E-01 8.76420450514E-01 8.29567184106E-01 7.77482411165E-01 7.20096777037E-01 6.57381872590E-01 5.89356059351E-01 5.16090535283E-01 4.37715568379E-01 3.54426816509E-01 2.66491629845E-01 1.74255202803E-01 7.81464291297E-02 -2.13167282018E-02 -1.23522555955E-01 -2.27761847411E-01 -3.33225366359E-01 -4.39002833471E-01 -5.44083772164E-01 -6.47360595728E-01 -7.47634334783E-01 -8.43623442085E-01 -9.33976117669E-01 -1.01728661804E+00 -1.09211599721E+00 -1.15701771701E+00 -1.21056850854E+00 -1.25140480684E+00 -1.27826496183E+00 -1.29003728903E+00 -1.28581381581E+00 -1.26494931473E+00 -1.22712488192E+00 -1.17241488394E+00 -1.10135557655E+00 -1.01501304277E+00 -9.15047323185E-01 -8.03768663846E-01 -6.84180707234E-01 -5.60004136455E-01 -4.35672782509E-01 -3.16292436090E-01 -2.07550772559E-01 -1.15563230232E-01 -4.66499536554E-02 -6.91309334920E-03 -2.66838641160E-03 -2.45074172076E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 6.57534417615E-01 1 2 -1.77741884792E+00 2 2 6.68260675839E+00 3 3 9.39956050795E+00 3 4 -2.83269138043E+01 4 4 8.22610262986E+01 5 5 6.02544745011E+01 5 6 7.93290380469E+01 6 6 1.04226077733E+02 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.00000000000E+00 2 1.00000000000E+00 3 1.00000000000E+00 4 1.00000000000E+00 5 1.00000000000E+00 1 1 0 i j (l(j)) 6.85623397084E-02 Q_int 0.00000000000E+00 -2.31374868902E-13 -9.41387206115E-13 -2.15458542594E-12 -3.89650188705E-12 -6.19368917006E-12 -9.07375764605E-12 -1.25654143815E-11 -1.66985034265E-11 -2.15040475339E-11 -2.70142913605E-11 -3.32627462021E-11 -4.02842363141E-11 -4.81149468767E-11 -5.67924736579E-11 -6.63558744380E-11 -7.68457222530E-11 -8.83041605240E-11 -1.00774960136E-10 -1.14303578535E-10 -1.28937220916E-10 -1.44724903568E-10 -1.61717519463E-10 -1.79967906153E-10 -1.99530916070E-10 -2.20463489299E-10 -2.42824728924E-10 -2.66675979024E-10 -2.92080905417E-10 -3.19105579255E-10 -3.47818563554E-10 -3.78291002774E-10 -4.10596715548E-10 -4.44812290676E-10 -4.81017186491E-10 -5.19293833721E-10 -5.59727741960E-10 -6.02407609883E-10 -6.47425439334E-10 -6.94876653412E-10 -7.44860218706E-10 -7.97478771816E-10 -8.52838750317E-10 -9.11050528311E-10 -9.72228556725E-10 -1.03649150854E-09 -1.10396242911E-09 -1.17476889170E-09 -1.24904315857E-09 -1.32692234756E-09 -1.40854860467E-09 -1.49406928250E-09 -1.58363712512E-09 -1.67741045924E-09 -1.77555339216E-09 -1.87823601663E-09 -1.98563462285E-09 -2.09793191788E-09 -2.21531725276E-09 -2.33798685748E-09 -2.46614408425E-09 -2.59999965919E-09 -2.73977194288E-09 -2.88568719992E-09 -3.03797987799E-09 -3.19689289656E-09 -3.36267794575E-09 -3.53559579559E-09 -3.71591661600E-09 -3.90392030809E-09 -4.09989684680E-09 -4.30414663570E-09 -4.51698087398E-09 -4.73872193638E-09 -4.96970376621E-09 -5.21027228222E-09 -5.46078579953E-09 -5.72161546529E-09 -5.99314570947E-09 -6.27577471140E-09 -6.56991488251E-09 -6.87599336595E-09 -7.19445255349E-09 -7.52575062054E-09 -7.87036207975E-09 -8.22877835385E-09 -8.60150836847E-09 -8.98907916558E-09 -9.39203653827E-09 -9.81094568766E-09 -1.02463919026E-08 -1.06989812632E-08 -1.11693413684E-08 -1.16581220895E-08 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