Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 10 6 2004 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 10.00000000000 1.80000000000 -5.53031517473 3P 3 1 6.00 10.00000000000 1.80000000000 -3.78675441729 4S 4 0 2.00 10.00000000000 1.80000000000 -0.89043639713 3D 3 2 1.00 10.00000000000 1.80000000000 -1.18524461918 0 Version Number Ti Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 12.00000000000 Z valence -115.30032176113 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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6.54454767648E-09 6.94385329836E-09 7.36604904599E-09 7.81234810188E-09 8.28416835443E-09 8.78284642264E-09 9.30981262943E-09 9.86676950861E-09 1.04552686236E-08 1.10770665723E-08 1.17339588616E-08 1.24279427362E-08 1.31609746116E-08 1.39352158935E-08 1.47529853622E-08 1.56165294078E-08 1.65284294429E-08 1.74913700714E-08 1.85080497460E-08 1.95814082651E-08 2.07145477750E-08 2.19107350518E-08 2.31733716884E-08 2.45060399713E-08 2.59125896211E-08 2.73970662724E-08 2.89634674444E-08 3.06165645082E-08 3.23607604249E-08 3.42011882010E-08 3.61428355331E-08 3.81914054228E-08 4.03524693948E-08 4.26322137532E-08 4.50369344214E-08 4.75735435127E-08 5.02488527248E-08 5.30705955684E-08 5.60465298210E-08 5.91849935559E-08 6.24945443684E-08 6.59846713259E-08 6.96647582204E-08 7.35452194304E-08 7.76365814711E-08 8.19504979916E-08 8.64983770864E-08 9.12931965634E-08 9.63479200720E-08 1.01676634820E-07 1.07293723626E-07 1.13214830933E-07 1.19456082369E-07 1.26034662991E-07 1.32968359065E-07 1.40276475598E-07 1.47978544162E-07 1.56095880773E-07 1.64650592913E-07 1.73665797466E-07 1.83166088055E-07 1.93177427845E-07 2.03726798868E-07 2.14842939700E-07 2.26555975009E-07 2.38897476230E-07 2.51901088226E-07 2.65601832423E-07 2.80036752576E-07 2.95244787465E-07 3.11267042964E-07 3.28146532278E-07 3.45928976189E-07 3.64662109839E-07 3.84396309781E-07 4.05184558808E-07 4.27082895402E-07 4.50149997274E-07 4.74447577678E-07 5.00041157940E-07 5.26998949045E-07 5.55393263979E-07 5.85300137183E-07 6.16799525317E-07 6.49975571683E-07 6.84916773912E-07 7.21716792655E-07 7.60473502151E-07 8.01290206565E-07 8.44275932519E-07 8.89545089521E-07 9.37218117702E-07 9.87421983194E-07 1.04029023433E-06 1.09596331869E-06 1.15458912275E-06 1.21632359729E-06 1.28133040353E-06 1.34978226467E-06 1.42186005646E-06 1.49775619046E-06 1.57767027594E-06 1.66181487082E-06 1.75041266499E-06 1.84369810825E-06 1.94191748099E-06 2.04533146394E-06 2.15421254208E-06 2.26884898965E-06 2.38954314120E-06 2.51661394042E-06 2.65039706257E-06 2.79124460289E-06 2.93952904434E-06 3.09564068647E-06 3.25999107421E-06 3.43301342131E-06 3.61516347326E-06 3.80692024458E-06 4.00878991641E-06 4.22130125909E-06 4.44501531582E-06 4.68051997110E-06 4.92843399497E-06 5.18940862472E-06 5.46413026904E-06 5.75331978858E-06 6.05773724567E-06 6.37818081765E-06 6.71549256983E-06 7.07055633665E-06 7.44430391690E-06 7.83771566652E-06 8.25182260930E-06 8.68770965700E-06 9.14651962830E-06 9.62945358193E-06 1.01377768258E-05 1.06728207592E-05 1.12359835857E-05 1.18287418041E-05 1.24526452159E-05 1.31093252553E-05 1.38004997483E-05 1.45279760248E-05 1.52936545529E-05 1.60995375082E-05 1.69477302878E-05 1.78404480764E-05 1.87800224415E-05 1.97689068090E-05 2.08096831082E-05 2.19050670752E-05 2.30579174393E-05 2.42712422246E-05 2.55482049750E-05 2.68921385316E-05 2.83065429948E-05 2.97951106415E-05 3.13617150122E-05 3.30104440165E-05 3.47455903751E-05 3.65716739020E-05 3.84934507349E-05 4.05159246319E-05 4.26443615221E-05 4.48842992675E-05 4.72415695656E-05 4.97223039989E-05 5.23329561989E-05 5.50803160357E-05 5.79715276597E-05 6.10141081886E-05 6.42159661079E-05 6.75854234711E-05 7.11312337834E-05 7.48626112817E-05 7.87892451271E-05 8.29213365020E-05 8.72696081256E-05 9.18453537757E-05 9.66604475749E-05 1.01727382265E-04 1.07059306654E-04 1.12670049222E-04 1.18574162511E-04 1.24786954509E-04 1.31324529757E-04 1.38203835044E-04 1.45442695566E-04 1.53059864386E-04 1.61075074118E-04 1.69509078544E-04 1.78383716554E-04 1.87721959161E-04 1.97547973950E-04 2.07887183293E-04 2.18766336632E-04 2.30213560871E-04 2.42258462542E-04 2.54932172166E-04 2.68267442940E-04 2.82298730149E-04 2.97062273859E-04 3.12596202045E-04 3.28940611943E-04 3.46137694530E-04 3.64231816380E-04 3.83269651959E-04 4.03300297776E-04 4.24375389891E-04 4.46549242226E-04 4.69878985361E-04 4.94424705704E-04 5.20249600668E-04 5.47420142407E-04 5.76006239010E-04 6.06081418499E-04 6.37723001444E-04 6.71012322597E-04 7.06034903569E-04 7.42880693518E-04 7.81644277910E-04 8.22425130897E-04 8.65327858508E-04 9.10462455377E-04 9.57944593465E-04 1.00789589858E-03 1.06044426550E-03 1.11572416679E-03 1.17387700094E-03 1.23505142781E-03 1.29940375658E-03 1.36709831974E-03 1.43830788625E-03 1.51321409236E-03 1.59200788712E-03 1.67488999295E-03 1.76207142851E-03 1.85377399527E-03 1.95023084692E-03 2.05168703986E-03 2.15840015401E-03 2.27064089626E-03 2.38869378987E-03 2.51285782960E-03 2.64344724442E-03 2.78079222409E-03 2.92523973629E-03 3.07715435203E-03 3.23691912350E-03 3.40493649976E-03 3.58162928557E-03 3.76744165167E-03 3.96284016725E-03 4.16831495090E-03 4.38438075743E-03 4.61157823860E-03 4.85047519526E-03 5.10166787912E-03 5.36578240282E-03 5.64347616117E-03 5.93543938363E-03 6.24239664640E-03 6.56510861254E-03 6.90437367818E-03 7.26102981607E-03 7.63595646834E-03 8.03007644985E-03 8.44435809510E-03 8.87981727739E-03 9.33751975042E-03 9.81858339178E-03 1.03241806632E-02 1.08555411024E-02 1.14139539845E-02 1.20007710291E-02 1.26174091875E-02 1.32653537429E-02 1.39461611929E-02 1.46614625616E-02 1.54129666357E-02 1.62024634509E-02 1.70318277664E-02 1.79030228014E-02 1.88181040190E-02 1.97792230624E-02 2.07886317963E-02 2.18486865636E-02 2.29618524316E-02 2.41307077223E-02 2.53579485419E-02 2.66463935567E-02 2.79989887414E-02 2.94188124565E-02 3.09090804279E-02 3.24731509913E-02 3.41145303522E-02 3.58368780419E-02 3.76440123192E-02 3.95399157650E-02 4.15287409251E-02 4.36148159294E-02 4.58026502385E-02 4.80969403397E-02 5.05025754297E-02 5.30246431167E-02 5.56684350303E-02 5.84394522821E-02 6.13434109309E-02 6.43862471075E-02 6.75741221208E-02 7.09134271048E-02 7.44107875320E-02 7.80730672445E-02 8.19073720605E-02 8.59210529750E-02 9.01217085469E-02 9.45171869943E-02 9.91155870967E-02 1.03925258491E-01 1.08954801045E-01 1.14213062889E-01 1.19709137435E-01 1.25452358969E-01 1.31452296610E-01 1.37718746840E-01 1.44261723837E-01 1.51091447997E-01 1.58218332146E-01 1.65652965083E-01 1.73406092700E-01 1.81488595771E-01 1.89911464823E-01 1.98685771150E-01 2.07822634184E-01 2.17333184560E-01 2.27228522751E-01 2.37519672630E-01 2.48217529928E-01 2.59332804883E-01 2.70875958813E-01 2.82857134058E-01 2.95286077021E-01 3.08172053568E-01 3.21523756508E-01 3.35349204394E-01 3.49655631953E-01 3.64449369531E-01 3.79735714549E-01 3.95518790056E-01 4.11801394332E-01 4.28584836871E-01 4.45868764182E-01 4.63650971000E-01 4.81927200626E-01 5.00690929701E-01 5.19933141651E-01 5.39642083629E-01 5.59803012292E-01 5.80397922639E-01 6.01405265616E-01 6.22799649456E-01 6.44551530527E-01 6.66626888677E-01 6.88986894027E-01 7.11587560239E-01 7.34379391492E-01 7.57307020649E-01 7.80308842719E-01 8.03316647430E-01 8.26255250553E-01 8.49042132642E-01 8.71587083915E-01 8.93791866193E-01 9.15549891472E-01 9.36745929881E-01 9.57255847894E-01 9.76946391617E-01 9.95675017622E-01 1.01328978813E+00 1.02962933515E+00 1.04452291268E+00 1.05779054318E+00 1.06924328045E+00 1.07868359705E+00 1.08590591974E+00 1.09069732611E+00 1.09283842261E+00 1.09210442568E+00 1.08826646145E+00 1.08109311095E+00 1.07035221483E+00 1.05581296531E+00 1.03724829798E+00 1.01443760969E+00 9.87169812005E-01 9.55246741671E-01 9.18486932167E-01 8.76729759374E-01 8.29839955281E-01 7.77712490559E-01 7.20277803936E-01 6.57507361131E-01 5.89419499257E-01 5.16085512773E-01 4.37635909489E-01 3.54266753557E-01 2.66245991851E-01 1.73919629999E-01 7.77176110088E-02 -2.18407931941E-02 -1.24142281585E-01 -2.28475766449E-01 -3.34029828591E-01 -4.39891703649E-01 -5.45048137767E-01 -6.48388498278E-01 -7.48710540197E-01 -8.44729269586E-01 -9.35089349051E-01 -1.01838151336E+00 -1.09316344481E+00 -1.15798554877E+00 -1.21142201341E+00 -1.25210747484E+00 -1.27877949079E+00 -1.29032688107E+00 -1.28584378433E+00 -1.26468900985E+00 -1.22654992560E+00 -1.17150968009E+00 -1.10011602773E+00 -1.01344935842E+00 -9.13186743735E-01 -8.01657846763E-01 -6.81887419022E-01 -5.57617767331E-01 -4.33303036571E-01 -3.14065346747E-01 -2.05600924642E-01 -1.14020843832E-01 -4.56201192093E-02 -6.45318412387E-03 -2.67969474698E-03 -3.17346715227E-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 5.27824053710E-01 1 2 -1.90309852295E+00 2 2 5.96328275537E+00 3 3 9.64840045060E+00 3 4 -3.10123372106E+01 4 4 9.59235175941E+01 5 5 6.14047972491E+01 5 6 8.12608632912E+01 6 6 1.07299565718E+02 5 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)) 6.75054245405E-02 Q_int 0.00000000000E+00 -1.48070012982E-11 -6.02447517559E-11 -1.37884244216E-10 -2.49359439267E-10 -3.96369586773E-10 -5.80681630015E-10 -8.04132695343E-10 -1.06863267033E-09 -1.37616687354E-09 -1.72879881905E-09 -2.12867307916E-09 -2.57801824860E-09 -3.07915001387E-09 -3.63447433131E-09 -4.24649071781E-09 -4.91779565796E-09 -5.65108613183E-09 -6.44916326747E-09 -7.31493612264E-09 -8.25142560013E-09 -9.26176850139E-09 -1.03492217233E-08 -1.15171666033E-08 -1.27691134171E-08 -1.41087060361E-08 -1.55397267482E-08 -1.70661012486E-08 -1.86919038069E-08 -2.04213626154E-08 -2.22588653262E-08 -2.42089647833E-08 -2.62763849555E-08 -2.84660270792E-08 -3.07829760155E-08 -3.32325068326E-08 -3.58200916174E-08 -3.85514065283E-08 -4.14323390940E-08 -4.44689957692E-08 -4.76677097555E-08 -5.10350490961E-08 -5.45778250551E-08 -5.83031007894E-08 -6.22182003257E-08 -6.63307178510E-08 -7.06485273294E-08 -7.51797924548E-08 -7.99329769526E-08 -8.49168552416E-08 -9.01405234690E-08 -9.56134109316E-08 -1.01345291896E-07 -1.07346297832E-07 -1.13626930075E-07 -1.20198072929E-07 -1.27071007227E-07 -1.34257424368E-07 -1.41769440842E-07 -1.49619613263E-07 -1.57820953923E-07 -1.66386946897E-07 -1.75331564700E-07 -1.84669285536E-07 -1.94415111137E-07 -2.04584585232E-07 -2.15193812657E-07 -2.26259479135E-07 -2.37798871737E-07 -2.49829900064E-07 -2.62371118165E-07 -2.75441747213E-07 -2.89061698981E-07 -3.03251600124E-07 -3.18032817317E-07 -3.33427483259E-07 -3.49458523586E-07 -3.66149684726E-07 -3.83525562709E-07 -4.01611632993E-07 -4.20434281324E-07 -4.40020835660E-07 -4.60399599220E-07 -4.81599884670E-07 -5.03652049502E-07 -5.26587532642E-07 -5.50438892333E-07 -5.75239845327E-07 -6.01025307449E-07 -6.27831435559E-07 -6.55695670978E-07 -6.84656784424E-07 -7.14754922502E-07 -7.46031655812E-07 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