Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 4 15 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 0.00000000000 1.80000000000 -5.53031514200 3P 3 1 6.00 0.00000000000 1.80000000000 -3.78675434700 4S 4 0 2.00 0.00000000000 1.80000000000 -0.89043642100 3D 3 2 1.00 0.00000000000 1.80000000000 -1.18524454100 0 Version Number Ti Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 12.00000000000 Z valence -117.95453119000 Total energy 0.00000 0.00000 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 7.90357220736E-06 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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 6 2 Beta L 597 0.00000000000E+00 -3.08041908222E-16 -1.23966364670E-10 -1.14204948830E-10 -1.17652014067E-10 -1.19835919810E-10 -1.22180899767E-10 -1.24545843564E-10 -1.26943490900E-10 -1.29371459375E-10 -1.31827813182E-10 -1.34311920548E-10 -1.36821700560E-10 -1.39355490132E-10 -1.41910251668E-10 -1.44484931828E-10 -1.47077583186E-10 -1.49681169486E-10 -1.52299948110E-10 -1.54922842607E-10 -1.57552779851E-10 -1.60180651588E-10 -1.62804215334E-10 -1.65420791938E-10 -1.68022951926E-10 -1.70605585656E-10 -1.73160999123E-10 -1.75688573998E-10 -1.78173491608E-10 -1.80618147115E-10 -1.83001033673E-10 -1.85327126966E-10 -1.87582576641E-10 -1.89751107240E-10 -1.91831570262E-10 -1.93807086409E-10 -1.95669473726E-10 -1.97397066233E-10 -1.98993360913E-10 -2.00414087229E-10 -2.01677075586E-10 -2.02744421942E-10 -2.03604116607E-10 -2.04225223511E-10 -2.04618295314E-10 -2.04723052028E-10 -2.04542511124E-10 -2.04027561175E-10 -2.03192500655E-10 -2.01951891828E-10 -2.00332873124E-10 -1.98266708218E-10 -1.95716144657E-10 -1.92683204933E-10 -1.89081148592E-10 -1.84907222889E-10 -1.80086119036E-10 -1.74606813752E-10 -1.68383257843E-10 -1.61385475605E-10 -1.53554949030E-10 -1.44827476716E-10 -1.35153731461E-10 -1.24446464170E-10 -1.12639167945E-10 -9.96719260738E-11 -8.54659271516E-11 -6.99367509500E-11 -5.29461176425E-11 -3.44679108963E-11 -1.44089132055E-11 7.44268547097E-12 3.10466330766E-11 5.66691928817E-11 8.43124007988E-11 1.14195376436E-10 1.46408995605E-10 1.81124049154E-10 2.18489761986E-10 2.58689350680E-10 3.01901663263E-10 3.48227079949E-10 3.97984021150E-10 4.51326343828E-10 5.08451329281E-10 5.69670192744E-10 6.35110590472E-10 7.05136464580E-10 7.79952879588E-10 8.59905867756E-10 9.45301243188E-10 1.03639330037E-09 1.13357903833E-09 1.23719597574E-09 1.34770745102E-09 1.46543269702E-09 1.59074311705E-09 1.72426929193E-09 1.86627519669E-09 2.01747731571E-09 2.17827191658E-09 2.34911748439E-09 2.53097630495E-09 2.72400866602E-09 2.92919091620E-09 3.14718636200E-09 3.37846864633E-09 3.62419112230E-09 3.88491840718E-09 4.16159503446E-09 4.45512630057E-09 4.76641947716E-09 5.09655047948E-09 5.44668365902E-09 5.81763580120E-09 6.21094293586E-09 6.62763981260E-09 7.06912967243E-09 7.53686155270E-09 8.03211297140E-09 8.55669043793E-09 9.11205196799E-09 9.69995013918E-09 1.03224502835E-08 1.09808661819E-08 1.16779296387E-08 1.24154019928E-08 1.31954261150E-08 1.40207325779E-08 1.48935618063E-08 1.58165709209E-08 1.67926502356E-08 1.78246595782E-08 1.89155461947E-08 2.00688825181E-08 2.12879011538E-08 2.25761550080E-08 2.39375423067E-08 2.53761865728E-08 2.68961166657E-08 2.85019964970E-08 3.01982507831E-08 3.19902060742E-08 3.38824744776E-08 3.58815887889E-08 3.79922001205E-08 4.02209977255E-08 4.25746740837E-08 4.50593232905E-08 4.76826658587E-08 5.04516703707E-08 5.33752417757E-08 5.64604332295E-08 5.97168453530E-08 6.31540452205E-08 6.67807767263E-08 7.06081540825E-08 7.46468950484E-08 7.89080399416E-08 8.34040798557E-08 8.81471482896E-08 9.31510297068E-08 9.84301076975E-08 1.03997671302E-07 1.09871200133E-07 1.16065781319E-07 1.22599641790E-07 1.29489909396E-07 1.36756777965E-07 1.44419820929E-07 1.52500869406E-07 1.61021545563E-07 1.70005888143E-07 1.79479179689E-07 1.89466499041E-07 1.99996292765E-07 2.11097215749E-07 2.22799732802E-07 2.35136855442E-07 2.48140527539E-07 2.61848517564E-07 2.76297383774E-07 2.91526678671E-07 3.07577745672E-07 3.24494935491E-07 3.42324730185E-07 3.61114831753E-07 3.80916799791E-07 4.01784685473E-07 4.23774755289E-07 4.46947754073E-07 4.71364815921E-07 4.97093689832E-07 5.24202914778E-07 5.52767393766E-07 5.82862688514E-07 6.14570760283E-07 6.47977565694E-07 6.83172674634E-07 7.20251454100E-07 7.59312716788E-07 8.00464280070E-07 8.43811944411E-07 8.89478019681E-07 9.37580369188E-07 9.88251650082E-07 1.04162471814E-06 1.09784479571E-06 1.15706195157E-06 1.21943409086E-06 1.28512865726E-06 1.35432206724E-06 1.42719622510E-06 1.50394983308E-06 1.58478487157E-06 1.66991801499E-06 1.75957596728E-06 1.85399817743E-06 1.95343514629E-06 2.05815205737E-06 2.16842812501E-06 2.28455552506E-06 2.40684324780E-06 2.53561647913E-06 2.67121714778E-06 2.81400367493E-06 2.96435788787E-06 3.12267511669E-06 3.28937730253E-06 3.46490355164E-06 3.64972309367E-06 3.84431960861E-06 4.04921202297E-06 4.26493971852E-06 4.49207526266E-06 4.73121679019E-06 4.98299702409E-06 5.24808156508E-06 5.52716647694E-06 5.82099445016E-06 6.13033243402E-06 6.45600433643E-06 6.79886229483E-06 7.15981108848E-06 7.53980455036E-06 7.93983784046E-06 8.36096962231E-06 8.80430131728E-06 9.27100630500E-06 9.76230449016E-06 1.02794939206E-05 1.08239293145E-05 1.13970423526E-05 1.20003370065E-05 1.26353990509E-05 1.33038948072E-05 1.40075762683E-05 1.47482910004E-05 1.55279827584E-05 1.63486926135E-05 1.72125734893E-05 1.81218868038E-05 1.90790196862E-05 2.00864728176E-05 2.11468847147E-05 2.22630366716E-05 2.34378402139E-05 2.46743773630E-05 2.59758746427E-05 2.73457437793E-05 2.87875568456E-05 3.03050910892E-05 3.19023006492E-05 3.35833694799E-05 3.53526796959E-05 3.72148538606E-05 3.91747553905E-05 4.12374954582E-05 4.34084569803E-05 4.56933046275E-05 4.80979963427E-05 5.06288032879E-05 5.32923235160E-05 5.60954929354E-05 5.90456223566E-05 6.21504006806E-05 6.54178999002E-05 6.88566409035E-05 7.24755740066E-05 7.62841150101E-05 8.02921788555E-05 8.45101881153E-05 8.89491171539E-05 9.36205096569E-05 9.85365129287E-05 1.03709896588E-04 1.09154114901E-04 1.14883310240E-04 1.20912359091E-04 1.27256926837E-04 1.33933481193E-04 1.40959355700E-04 1.48352781070E-04 1.56132945644E-04 1.64320024515E-04 1.72935260860E-04 1.82000968401E-04 1.91540679012E-04 2.01579088097E-04 2.12142218075E-04 2.23257424572E-04 2.34953490002E-04 2.47260697323E-04 2.60210896954E-04 2.73837597794E-04 2.88176053384E-04 3.03263338488E-04 3.19138462609E-04 3.35842460157E-04 3.53418484161E-04 3.71911946607E-04 3.91370591205E-04 4.11844664776E-04 4.33386996746E-04 4.56053173094E-04 4.79901639476E-04 5.04993892723E-04 5.31394603528E-04 5.59171790842E-04 5.88396991807E-04 6.19145451392E-04 6.51496313723E-04 6.85532785431E-04 7.21342417246E-04 7.59017244980E-04 7.98654088554E-04 8.40354731862E-04 8.84226258019E-04 9.30381225028E-04 9.78938041055E-04 1.03002116821E-03 1.08376153183E-03 1.14029675498E-03 1.19977156618E-03 1.26233815226E-03 1.32815646343E-03 1.39739475172E-03 1.47022984755E-03 1.54684768365E-03 1.62744370853E-03 1.71222342119E-03 1.80140281159E-03 1.89520894341E-03 1.99388050124E-03 2.09766834595E-03 2.20683617114E-03 2.32166112694E-03 2.44243447571E-03 2.56946235227E-03 2.70306643373E-03 2.84358479349E-03 2.99137266093E-03 3.14680330213E-03 3.31026891270E-03 3.48218156336E-03 3.66297413379E-03 3.85310145167E-03 4.05304123633E-03 4.26329537145E-03 4.48439091061E-03 4.71688152627E-03 4.96134861826E-03 5.21840277724E-03 5.48868520800E-03 5.77286908081E-03 6.07166129192E-03 6.38580388959E-03 6.71607590314E-03 7.06329499662E-03 7.42831947543E-03 7.81204999011E-03 8.21543180958E-03 8.63945668427E-03 9.08516525564E-03 9.55364909934E-03 1.00460534011E-02 1.05635791380E-02 1.11074858903E-02 1.16790944589E-02 1.22797895754E-02 1.29110230263E-02 1.35743164152E-02 1.42712646021E-02 1.50035386979E-02 1.57728896458E-02 1.65811516533E-02 1.74302459092E-02 1.83221842169E-02 1.92590731366E-02 2.02431177599E-02 2.12766261466E-02 2.23620134406E-02 2.35018064359E-02 2.46986481447E-02 2.59553024143E-02 2.72746590620E-02 2.86597384277E-02 3.01136969712E-02 3.16398320542E-02 3.32415876928E-02 3.49225597036E-02 3.66865015343E-02 3.85373296810E-02 4.04791296797E-02 4.25161616949E-02 4.46528666218E-02 4.68938717662E-02 4.92439970267E-02 5.17082605177E-02 5.42918848607E-02 5.70003026889E-02 5.98391625523E-02 6.28143346565E-02 6.59319162220E-02 6.91982366605E-02 7.26198630488E-02 7.62036043515E-02 7.99565160329E-02 8.38859040825E-02 8.79993283604E-02 9.23046054158E-02 9.68098109317E-02 1.01523280995E-01 1.06453612707E-01 1.11609664235E-01 1.17000552864E-01 1.22635652658E-01 1.28524590671E-01 1.34677241026E-01 1.41103718298E-01 1.47814368056E-01 1.54819756379E-01 1.62130656044E-01 1.69758031569E-01 1.77713019841E-01 1.86006910151E-01 1.94651118338E-01 2.03657159616E-01 2.13036616800E-01 2.22801103879E-01 2.32962226345E-01 2.43531535740E-01 2.54520479360E-01 2.65940344981E-01 2.77802198105E-01 2.90116815182E-01 3.02894607522E-01 3.16145539790E-01 3.29879040123E-01 3.44103902030E-01 3.58828177720E-01 3.74059062620E-01 3.89802770031E-01 4.06064395720E-01 4.22847772859E-01 4.40155314755E-01 4.57987847452E-01 4.76344431018E-01 4.95222167386E-01 5.14615998304E-01 5.34518489394E-01 5.54919602849E-01 5.75806458284E-01 5.97163080213E-01 6.18970137450E-01 6.41204665472E-01 6.63839787575E-01 6.86844416748E-01 7.10182959576E-01 7.33815005755E-01 7.57695020542E-01 7.81772029015E-01 8.05989308274E-01 8.30284076738E-01 8.54587199830E-01 8.78822899902E-01 9.02908493511E-01 9.26754142298E-01 9.50262645000E-01 9.73329256100E-01 9.95841561294E-01 1.01767939814E+00 1.03871485034E+00 1.05881231039E+00 1.07782863740E+00 1.09561341076E+00 1.11200929926E+00 1.12685256442E+00 1.13997370020E+00 1.15119824429E+00 1.16034775689E+00 1.16724100397E+00 1.17169534366E+00 1.17352835023E+00 1.17255967143E+00 1.16861315814E+00 1.16151925048E+00 1.15111766026E+00 1.13726032714E+00 1.11981467648E+00 1.09866715102E+00 1.07372702805E+00 1.04493047901E+00 1.01224486532E+00 9.75673208530E-01 9.35258789097E-01 8.91089807073E-01 8.43303995654E-01 7.92093106212E-01 7.37707101665E-01 6.80457931390E-01 6.20722679034E-01 5.58945897970E-01 4.95640875599E-01 4.31389582199E-01 3.66840995697E-01 3.02707506077E-01 2.39759049367E-01 1.78814647968E-01 1.20730990766E-01 6.63877427565E-02 1.66692579283E-02 -2.75575346974E-02 -6.54692641241E-02 -9.63163240089E-02 -1.19457060377E-01 -1.34395672441E-01 -1.40823274350E-01 -1.38661304103E-01 -1.28106050106E-01 -1.09672684404E-01 -8.42366396850E-02 -5.30696659834E-02 -1.78672450880E-02 1.92365365940E-02 5.56712368833E-02 8.84545178025E-02 1.14244420728E-01 1.29425242842E-01 1.30232758831E-01 1.12923925687E-01 7.39950079978E-02 1.04498927744E-02 -7.98828882273E-02 -1.97990687338E-01 -3.43287596360E-01 -5.13217004347E-01 -7.02878244464E-01 -9.04723156046E-01 -1.10838434827E+00 -1.30071479114E+00 -1.46613718205E+00 -1.58741908700E+00 -1.64700285358E+00 -1.62902186181E+00 -1.52211830694E+00 -1.32312890511E+00 -1.04160554430E+00 -7.04948485022E-01 -3.63717518558E-01 -9.53552082386E-02 -1.20516577282E-02 -1.03953152264E-03 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 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 7.44810368712E-01 1 2 -2.36120785792E+00 2 2 6.78185861374E+00 3 3 6.97277560446E+00 3 4 -1.21348674549E+01 4 4 1.99928113506E+01 5 5 2.41044475939E+01 5 6 3.26892964701E+01 6 6 4.41286440401E+01 6 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)) 1.40500318890E-01 Q_int 0.00000000000E+00 -1.93484425428E-11 -7.87223621020E-11 -1.80174589235E-10 -3.25840235023E-10 -5.17939724629E-10 -7.58781938816E-10 -1.05076746720E-09 -1.39639197714E-09 -1.79824970234E-09 -2.25903705530E-09 -2.78155636804E-09 -3.36871976543E-09 -4.02355317592E-09 -4.74920048441E-09 -5.54892783219E-09 -6.42612806913E-09 -7.38432536342E-09 -8.42717997439E-09 -9.55849319406E-09 -1.07822124634E-08 -1.21024366690E-08 -1.35234216277E-08 -1.50495857632E-08 -1.66855159847E-08 -1.84359737718E-08 -2.03059014741E-08 -2.23004288329E-08 -2.44248797328E-08 -2.66847791908E-08 -2.90858605916E-08 -3.16340731771E-08 -3.43355898000E-08 -3.71968149497E-08 -4.02243930601E-08 -4.34252171099E-08 -4.68064375245E-08 -5.03754713907E-08 -5.41400119950E-08 -5.81080386966E-08 -6.22878271467E-08 -6.66879598661E-08 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