Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 22 9 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 -5.54170619500 3P 3 1 6.00 0.00000000000 1.80000000000 -3.78290897600 4S 4 0 2.00 0.00000000000 1.80000000000 -0.87843098400 3D 3 2 1.00 0.00000000000 1.80000000000 -1.16756917400 0 Version Number Ti Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 12.00000000000 Z valence -117.89790258900 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 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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 -2.84078323555E-16 -1.15413418183E-10 -1.06325281382E-10 -1.09534132957E-10 -1.11566699921E-10 -1.13748865740E-10 -1.15949168076E-10 -1.18179366893E-10 -1.20437098507E-10 -1.22720465714E-10 -1.25028795440E-10 -1.27359898375E-10 -1.29712264984E-10 -1.32082609823E-10 -1.34470062529E-10 -1.36872158597E-10 -1.39283046130E-10 -1.41705247081E-10 -1.44129214730E-10 -1.46556956318E-10 -1.48979473367E-10 -1.51395274890E-10 -1.53800358901E-10 -1.56188458148E-10 -1.58552859941E-10 -1.60889535071E-10 -1.63193354271E-10 -1.65451210600E-10 -1.67666811599E-10 -1.69817581002E-10 -1.71910013922E-10 -1.73925299801E-10 -1.75853854119E-10 -1.77690241448E-10 -1.79419501797E-10 -1.81030262478E-10 -1.82509394293E-10 -1.83846674276E-10 -1.85016695956E-10 -1.86013731340E-10 -1.86824978619E-10 -1.87414363026E-10 -1.87773978886E-10 -1.87896365613E-10 -1.87731431355E-10 -1.87280944315E-10 -1.86489467477E-10 -1.85384553677E-10 -1.83863123246E-10 -1.81968722888E-10 -1.79630360856E-10 -1.76796134038E-10 -1.73487368054E-10 -1.69611192716E-10 -1.65155855362E-10 -1.60062206939E-10 -1.54300025357E-10 -1.47808866755E-10 -1.40546165745E-10 -1.32437059407E-10 -1.23443799919E-10 -1.13510138303E-10 -1.02546140632E-10 -9.04819149339E-11 -7.72688309261E-11 -6.28170354636E-11 -4.70469387345E-11 -2.98307525319E-11 -1.11420886342E-11 9.13602926264E-12 3.11992914764E-11 5.49724293978E-11 8.07934325384E-11 1.08568524670E-10 1.38651804467E-10 1.70960062448E-10 2.05805710486E-10 2.43278202439E-10 2.83544459285E-10 3.26804576042E-10 3.73195031220E-10 4.22948773581E-10 4.76274627390E-10 5.33343475433E-10 5.94494827771E-10 6.59813966814E-10 7.29692954271E-10 8.04358387690E-10 8.84039405337E-10 9.69170989729E-10 1.05996560025E-09 1.15675788191E-09 1.25998239961E-09 1.36998534837E-09 1.48718835455E-09 1.61188920368E-09 1.74473272121E-09 1.88598596109E-09 2.03638087009E-09 2.19621509674E-09 2.36614302513E-09 2.54678965969E-09 2.73868003757E-09 2.94258506957E-09 3.15909814326E-09 3.38892824511E-09 3.63286356182E-09 3.89187032286E-09 4.16657687142E-09 4.45798012442E-09 4.76705980296E-09 5.09467509065E-09 5.44221395452E-09 5.81033775929E-09 6.20064999026E-09 6.61408801580E-09 7.05210304279E-09 7.51608698052E-09 8.00743564136E-09 8.52769676668E-09 9.07855130590E-09 9.66159710316E-09 1.02789198510E-08 1.09318644810E-08 1.16229517555E-08 1.23542182138E-08 1.31276117647E-08 1.39457931605E-08 1.48110093752E-08 1.57261125587E-08 1.66935911107E-08 1.77165155035E-08 1.87977888048E-08 1.99408211053E-08 2.11490186436E-08 2.24257521651E-08 2.37748758007E-08 2.52005713956E-08 2.67067373083E-08 2.82978938364E-08 2.99788157789E-08 3.17542175882E-08 3.36293613147E-08 3.56097724275E-08 3.77010658458E-08 3.99092380702E-08 4.22409201952E-08 4.47025304050E-08 4.73013852573E-08 5.00445383439E-08 5.29404661127E-08 5.59969160047E-08 5.92226561643E-08 6.26272703098E-08 6.62198550599E-08 7.00109116403E-08 7.40114445964E-08 7.82320112767E-08 8.26851915466E-08 8.73832217724E-08 9.23393109835E-08 9.75677066742E-08 1.03082186657E-07 1.08899314719E-07 1.15034543945E-07 1.21505414984E-07 1.28329601036E-07 1.35526411913E-07 1.43115494390E-07 1.51118527255E-07 1.59556867542E-07 1.68454500624E-07 1.77835616064E-07 1.87726668373E-07 1.98153886633E-07 2.09147554596E-07 2.20736019658E-07 2.32953124149E-07 2.45830525438E-07 2.59404971983E-07 2.73712953296E-07 2.88793903592E-07 3.04688145571E-07 3.21440468766E-07 3.39095997864E-07 3.57702364797E-07 3.77310669488E-07 3.97974366514E-07 4.19749439647E-07 4.42694958509E-07 4.66873302246E-07 4.92349565498E-07 5.19192903672E-07 5.47477399429E-07 5.77276951167E-07 6.08673691313E-07 6.41752559336E-07 6.76601430494E-07 7.13315817104E-07 7.51993097911E-07 7.92739488971E-07 8.35660795558E-07 8.80877251151E-07 9.28506238382E-07 9.78677769444E-07 1.03152560989E-06 1.08719174348E-06 1.14582431352E-06 1.20758207836E-06 1.27262836736E-06 1.34113996911E-06 1.41329432076E-06 1.48929059845E-06 1.56932785687E-06 1.65362041319E-06 1.74239327999E-06 1.83588253880E-06 1.93433720198E-06 2.03801979837E-06 2.14720586982E-06 2.26218600660E-06 2.38326449933E-06 2.51076487578E-06 2.64502422346E-06 2.78639987438E-06 2.93526593861E-06 3.09201771539E-06 3.25707066995E-06 3.43086004789E-06 3.61385138482E-06 3.80652177933E-06 4.00938602370E-06 4.22297918285E-06 4.44786603430E-06 4.68463992934E-06 4.93392785444E-06 5.19638632112E-06 5.47270948924E-06 5.76362611312E-06 6.06990194061E-06 6.39234690759E-06 6.73180945967E-06 7.08918268353E-06 7.46541201870E-06 7.86148160280E-06 8.27844158793E-06 8.71738047123E-06 9.17946034762E-06 9.66589224179E-06 1.01779550909E-05 1.07169951266E-05 1.12844292401E-05 1.18817445742E-05 1.25105131188E-05 1.31723821900E-05 1.38690895469E-05 1.46024631722E-05 1.53744256066E-05 1.61870003375E-05 1.70423186022E-05 1.79426184456E-05 1.88902632511E-05 1.98877287773E-05 2.09376295581E-05 2.20427165328E-05 2.32058742421E-05 2.44301518229E-05 2.57187490491E-05 2.70750372768E-05 2.85025567455E-05 3.00050468523E-05 3.15864240805E-05 3.32508266424E-05 3.50025986576E-05 3.68463117259E-05 3.87867858991E-05 4.08290778959E-05 4.29785198896E-05 4.52407186991E-05 4.76215762861E-05 5.01272955783E-05 5.27644153052E-05 5.55398035605E-05 5.84606925135E-05 6.15347005152E-05 6.47698154240E-05 6.81744799337E-05 7.17575488131E-05 7.55283508990E-05 7.94966991273E-05 8.36729119530E-05 8.80678632473E-05 9.26929749438E-05 9.75602730465E-05 1.02682407340E-04 1.08072700009E-04 1.13745144276E-04 1.19714480255E-04 1.25996213200E-04 1.32606646502E-04 1.39562953320E-04 1.46883169352E-04 1.54586306401E-04 1.62692335235E-04 1.71222287807E-04 1.80198263115E-04 1.89643560544E-04 1.99582628474E-04 2.10041235291E-04 2.21046470582E-04 2.32626827491E-04 2.44812297502E-04 2.57634416754E-04 2.71126355533E-04 2.85323037867E-04 3.00261166143E-04 3.15979359449E-04 3.32518262756E-04 3.49920599774E-04 3.68231337001E-04 3.87497752108E-04 4.07769602132E-04 4.29099194154E-04 4.51541574454E-04 4.75154610500E-04 4.99999219512E-04 5.26139407288E-04 5.53642558843E-04 5.82579498589E-04 6.13024746881E-04 6.45056656505E-04 6.78757659680E-04 7.14214421116E-04 7.51518101260E-04 7.90764578831E-04 8.32054642016E-04 8.75494338522E-04 9.21195145025E-04 9.69274312116E-04 1.01985509614E-03 1.07306717738E-03 1.12904682485E-03 1.18793739482E-03 1.24988958972E-03 1.31506182731E-03 1.38362075123E-03 1.45574148842E-03 1.53160818183E-03 1.61141441602E-03 1.69536373086E-03 1.78367002791E-03 1.87655825361E-03 1.97426476090E-03 2.07703807471E-03 2.18513936246E-03 2.29884313550E-03 2.41843793343E-03 2.54422697590E-03 2.67652891271E-03 2.81567862856E-03 2.96202803118E-03 3.11594688854E-03 3.27782370770E-03 3.44806672804E-03 3.62710480504E-03 3.81538853098E-03 4.01339119996E-03 4.22161005164E-03 4.44056729472E-03 4.67081150777E-03 4.91291874044E-03 5.16749405165E-03 5.43517274373E-03 5.71662191787E-03 6.01254205519E-03 6.32366852259E-03 6.65077331721E-03 6.99466684164E-03 7.35619966598E-03 7.73626454288E-03 8.13579828790E-03 8.55578397711E-03 8.99725313303E-03 9.46128778439E-03 9.94902320177E-03 1.04616500008E-02 1.10004169585E-02 1.15666335853E-02 1.21616728848E-02 1.27869744222E-02 1.34440470440E-02 1.41344723518E-02 1.48599076739E-02 1.56220896401E-02 1.64228374941E-02 1.72640569851E-02 1.81477438693E-02 1.90759879512E-02 2.00509771740E-02 2.10750015630E-02 2.21504577927E-02 2.32798534866E-02 2.44658118207E-02 2.57110761717E-02 2.70185152451E-02 2.83911276622E-02 2.98320473827E-02 3.13445488472E-02 3.29320523140E-02 3.45981293965E-02 3.63465086224E-02 3.81810811225E-02 4.01059064677E-02 4.21252183828E-02 4.42434308665E-02 4.64651439802E-02 4.87951499465E-02 5.12384391465E-02 5.38002059742E-02 5.64858551706E-02 5.93010069992E-02 6.22515038303E-02 6.53434152009E-02 6.85830433898E-02 7.19769287301E-02 7.55318545242E-02 7.92548515371E-02 8.31532021106E-02 8.72344442721E-02 9.15063744419E-02 9.59770502979E-02 1.00654792455E-01 1.05548185594E-01 1.10666078543E-01 1.16017583253E-01 1.21612072821E-01 1.27459178052E-01 1.33568782637E-01 1.39951016649E-01 1.46616248308E-01 1.53575074052E-01 1.60838305645E-01 1.68416956133E-01 1.76322221660E-01 1.84565462330E-01 1.93158177834E-01 2.02111981504E-01 2.11438569485E-01 2.21149686848E-01 2.31257088162E-01 2.41772494967E-01 2.52707546523E-01 2.64073746863E-01 2.75882404144E-01 2.88144565775E-01 3.00870945033E-01 3.14071842099E-01 3.27757056292E-01 3.41935791478E-01 3.56616551678E-01 3.71807029382E-01 3.87513982381E-01 4.03743103017E-01 4.20498875449E-01 4.37784422535E-01 4.55601342312E-01 4.73949532597E-01 4.92827002942E-01 5.12229676540E-01 5.32151178243E-01 5.52582610876E-01 5.73512320305E-01 5.94925646435E-01 6.16804665926E-01 6.39127918817E-01 6.61870131123E-01 6.85001920895E-01 7.08489503296E-01 7.32294381414E-01 7.56373040836E-01 7.80676631394E-01 8.05150660530E-01 8.29734678398E-01 8.54361980820E-01 8.78959312736E-01 9.03446598493E-01 9.27736683392E-01 9.51735112548E-01 9.75339936285E-01 9.98441566085E-01 1.02092267485E+00 1.04265816563E+00 1.06351520484E+00 1.08335334572E+00 1.10202474306E+00 1.11937447764E+00 1.13524100827E+00 1.14945675494E+00 1.16184884575E+00 1.17224002458E+00 1.18044975546E+00 1.18629552239E+00 1.18959435780E+00 1.19016459834E+00 1.18782790143E+00 1.18241151410E+00 1.17375082702E+00 1.16169219849E+00 1.14609607193E+00 1.12684036373E+00 1.10382413342E+00 1.07697149631E+00 1.04623577223E+00 1.01160381848E+00 9.73100496316E-01 9.30793217025E-01 8.84796461020E-01 8.35276193769E-01 7.82454027858E-01 7.26611006538E-01 6.68090818182E-01 6.07302258661E-01 5.44720701797E-01 4.80888344369E-01 4.16412926258E-01 3.51964654748E-01 2.88270983866E-01 2.26108951498E-01 1.66294714200E-01 1.09669984055E-01 5.70850508796E-02 9.37816233146E-03 -3.26489261400E-02 -6.82592968232E-02 -9.68130317447E-02 -1.17802952865E-01 -1.30893426735E-01 -1.35961482983E-01 -1.33139091175E-01 -1.22855088465E-01 -1.05874723333E-01 -8.33343063793E-02 -5.67678316732E-02 -2.81218882259E-02 2.45470334914E-04 2.55867205841E-02 4.48130322843E-02 5.45740950974E-02 5.13750672138E-02 3.17355323332E-02 -7.60575990763E-03 -6.94386589575E-02 -1.55783219080E-01 -2.67551020395E-01 -4.04178215991E-01 -5.63250482189E-01 -7.40150462635E-01 -9.27771030004E-01 -1.11635283676E+00 -1.29352153171E+00 -1.44461790906E+00 -1.55343092881E+00 -1.60345597186E+00 -1.57980321568E+00 -1.47186570854E+00 -1.27681065874E+00 -1.00386347391E+00 -6.79176402176E-01 -3.50858687555E-01 -9.26226928978E-02 -1.02668635898E-02 -1.34130460901E-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 7.86989462244E-01 1 2 -2.42696176821E+00 2 2 6.93394087514E+00 3 3 7.05239135675E+00 3 4 -1.21404766547E+01 4 4 1.98252198929E+01 5 5 2.44732710803E+01 5 6 3.28549542151E+01 6 6 4.39108239799E+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)) 1.38106033702E-01 Q_int 0.00000000000E+00 -1.95261846945E-11 -7.94455356599E-11 -1.81829741536E-10 -3.28833527346E-10 -5.22697715923E-10 -7.65752398287E-10 -1.06042021678E-09 -1.40921976492E-09 -1.81476910802E-09 -2.27978942887E-09 -2.80710880275E-09 -3.39966610643E-09 -4.06051506569E-09 -4.79282844636E-09 -5.59990239375E-09 -6.48516092573E-09 -7.45216058484E-09 -8.50459525495E-09 -9.64630114821E-09 -1.08812619682E-08 -1.22136142557E-08 -1.36476529227E-08 -1.51878369826E-08 -1.68387954816E-08 -1.86053336399E-08 -2.04924392095E-08 -2.25052890555E-08 -2.46492559698E-08 -2.69299157243E-08 -2.93530543725E-08 -3.19246758086E-08 -3.46510095915E-08 -3.75385190444E-08 -4.05939096399E-08 -4.38241376779E-08 -4.72364192705E-08 -5.08382396407E-08 -5.46373627484E-08 -5.86418412543E-08 -6.28600268329E-08 -6.73005808474E-08 -7.19724853992E-08 -7.68850547642E-08 -8.20479472306E-08 -8.74711773504E-08 -9.31651286213E-08 -9.91405666110E-08 -1.05408652543E-07 -1.11980957356E-07 -1.18869476255E-07 -1.26086643775E-07 -1.33645349367E-07 -1.41558953530E-07 -1.49841304507E-07 -1.58506755570E-07 -1.67570182898E-07 -1.77047004088E-07 -1.86953197308E-07 -1.97305321125E-07 -2.08120535015E-07 -2.19416620598E-07 -2.31212003609E-07 -2.43525776635E-07 -2.56377722653E-07 -2.69788339373E-07 -2.83778864448E-07 -2.98371301549E-07 -3.13588447355E-07 -3.29453919483E-07 -3.45992185388E-07 -3.63228592274E-07 -3.81189398044E-07 -3.99901803328E-07 -4.19393984624E-07 -4.39695128599E-07 -4.60835467576E-07 -4.82846316261E-07 -5.05760109746E-07 -5.29610442832E-07 -5.54432110725E-07 -5.80261151143E-07 -6.07134887887E-07 -6.35091975927E-07 -6.64172448060E-07 -6.94417763182E-07 -7.25870856241E-07 -7.58576189928E-07 -7.92579808163E-07 -8.27929391431E-07 -8.64674314053E-07 -9.02865703439E-07 -9.42556501395E-07 -9.83801527564E-07 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