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 -5.53264092218 3P 3 1 6.00 1.00000000000 1.80000000000 -3.77258221762 4S 4 0 2.00 1.00000000000 1.80000000000 -0.86851835402 3D 3 2 1.00 1.00000000000 1.80000000000 -1.15806564832 0 Version Number Ti Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA LYP B88 BLYP BLYP Exchange-Correlation functional 12.00000000000 Z valence -115.34063062710 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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-4.24227593299E-11 -4.30770045693E-11 -4.37210889501E-11 -4.43526038856E-11 -4.49692812960E-11 -4.55680318089E-11 -4.61468708596E-11 -4.67020285882E-11 -4.72307171297E-11 -4.77291924406E-11 -4.81939909849E-11 -4.86204945961E-11 -4.90051698856E-11 -4.93428598293E-11 -4.96284986781E-11 -4.98578573241E-11 -5.00231544572E-11 -5.01208451880E-11 -5.01431618820E-11 -5.00814435362E-11 -4.99328602614E-11 -4.96848411798E-11 -4.93318770001E-11 -4.88633431778E-11 -4.82690546382E-11 -4.75457555754E-11 -4.66689009532E-11 -4.56407844482E-11 -4.44429562293E-11 -4.30587907714E-11 -4.14827817308E-11 -3.96934887918E-11 -3.76776959588E-11 -3.54181972538E-11 -3.28990632159E-11 -3.00963036843E-11 -2.69958042833E-11 -2.35741630766E-11 -1.98062434612E-11 -1.56754600718E-11 -1.11423387870E-11 -6.19784045149E-12 -7.96233760568E-13 5.07358712483E-12 1.14691847323E-11 1.83991575703E-11 2.59156840685E-11 3.40522096439E-11 4.28497194320E-11 5.23429577683E-11 6.26020906416E-11 7.36402919313E-11 8.55400074563E-11 9.83369841699E-11 1.12090198933E-10 1.26867234122E-10 1.42733481309E-10 1.59742050581E-10 1.77980314586E-10 1.97511394724E-10 2.18436187885E-10 2.40806343055E-10 2.64752068238E-10 2.90326808449E-10 3.17657496108E-10 3.46858181300E-10 3.78002319603E-10 4.11256544040E-10 4.46703139285E-10 4.84498810558E-10 5.24792777604E-10 5.67687159182E-10 6.13395510182E-10 6.62052798076E-10 7.13821403070E-10 7.68912044736E-10 8.27512503709E-10 8.89805133705E-10 9.56039711624E-10 1.02642023294E-09 1.10119795872E-09 1.18064421505E-09 1.26498021596E-09 1.35454776633E-09 1.44960215033E-09 1.55049406235E-09 1.65753334849E-09 1.77106785304E-09 1.89149929568E-09 2.01920637760E-09 2.15458368201E-09 2.29809965580E-09 2.45019282391E-09 2.61135612680E-09 2.78210459956E-09 2.96299009701E-09 3.15456935448E-09 3.35743744894E-09 3.57221821385E-09 3.79968079028E-09 4.04037495748E-09 4.29516013709E-09 4.56478579360E-09 4.85008438004E-09 5.15194804069E-09 5.47120259572E-09 5.80898295197E-09 6.16618038513E-09 6.54393433979E-09 6.94333164481E-09 7.36570816307E-09 7.81208007638E-09 8.28404979860E-09 8.78290633812E-09 9.31000332830E-09 9.86717003018E-09 1.04558363484E-08 1.10778248276E-08 1.17349459722E-08 1.24291598912E-08 1.31624053798E-08 1.39369618737E-08 1.47549528469E-08 1.56188485660E-08 1.65310149903E-08 1.74943399510E-08 1.85113407849E-08 1.95851095439E-08 2.07186171462E-08 2.19152832299E-08 2.31783464931E-08 2.45115288698E-08 2.59185724225E-08 2.74036028583E-08 2.89706328307E-08 3.06242720433E-08 3.23692003690E-08 3.42102911418E-08 3.61526874310E-08 3.82020275381E-08 4.03639613420E-08 4.26445267228E-08 4.50502408013E-08 4.75878122290E-08 5.02641529610E-08 5.30870575688E-08 5.60641081224E-08 5.92038309787E-08 6.25146907458E-08 6.60062078511E-08 6.96878028235E-08 7.35697259990E-08 7.76628797390E-08 8.19783661516E-08 8.65281879244E-08 9.13248861841E-08 9.63817186911E-08 1.01712554866E-07 1.07331966084E-07 1.13255458446E-07 1.19499285702E-07 1.26080543809E-07 1.33017074459E-07 1.40328255427E-07 1.48033444362E-07 1.56154113512E-07 1.64712423674E-07 1.73731319816E-07 1.83235576071E-07 1.93251049956E-07 2.03804849207E-07 2.14925487212E-07 2.26643612095E-07 2.38990092288E-07 2.51999202622E-07 2.65705748757E-07 2.80146597993E-07 2.95361081865E-07 3.11389938602E-07 3.28276686473E-07 3.46066591018E-07 3.64807483763E-07 3.84550121843E-07 4.05347075414E-07 4.27254672815E-07 4.50331458644E-07 4.74639409084E-07 5.00243748808E-07 5.27212974677E-07 5.55619320520E-07 5.85538880002E-07 6.17051505881E-07 6.50241789607E-07 6.85197811309E-07 7.22013509831E-07 7.60786410454E-07 8.01620716576E-07 8.44624843583E-07 8.89912977048E-07 9.37606452319E-07 9.87831865657E-07 1.04072239391E-06 1.09641942456E-06 1.15507010386E-06 1.21683104741E-06 1.28186547380E-06 1.35034669417E-06 1.42245536678E-06 1.49838376859E-06 1.57833209825E-06 1.66251267656E-06 1.75114843611E-06 1.84447378564E-06 1.94273521745E-06 2.04619350787E-06 2.15512119596E-06 2.26980670291E-06 2.39055273095E-06 2.51767789195E-06 2.65151845648E-06 2.79242640319E-06 2.94077460232E-06 3.09695288601E-06 3.26137412992E-06 3.43447062512E-06 3.61669895089E-06 3.80853795575E-06 4.01049450188E-06 4.22309688564E-06 4.44690743380E-06 4.68251299340E-06 4.93053371706E-06 5.19162057105E-06 5.46646010430E-06 5.75577425860E-06 6.06032252322E-06 6.38090391520E-06 6.71836071109E-06 7.07357708921E-06 7.44748589395E-06 7.84106682289E-06 8.25535155669E-06 8.69142667817E-06 9.15043397402E-06 9.63357587621E-06 1.01421177780E-05 1.06773923917E-05 1.12407976349E-05 1.18338108798E-05 1.24579833645E-05 1.31149459911E-05 1.38064184108E-05 1.45342073501E-05 1.53002168982E-05 1.61064463731E-05 1.69550047818E-05 1.78481068549E-05 1.87880863937E-05 1.97773971983E-05 2.08186212659E-05 2.19144783840E-05 2.30678248406E-05 2.42816726848E-05 2.55591865196E-05 2.69036981054E-05 2.83187136684E-05 2.98079221946E-05 3.13752025472E-05 3.30246416511E-05 3.47605370380E-05 3.65874069022E-05 3.85100133328E-05 4.05333591120E-05 4.26627127341E-05 4.49036179549E-05 4.72619043072E-05 4.97437077749E-05 5.23554867022E-05 5.51040308810E-05 5.79964900153E-05 6.10403825023E-05 6.42436206775E-05 6.76145327146E-05 7.11618711392E-05 7.48948584561E-05 7.88231861939E-05 8.29570601966E-05 8.73072065670E-05 9.18849262173E-05 9.67020974768E-05 1.01771216701E-04 1.07105442230E-04 1.12718605223E-04 1.18625263807E-04 1.24840737064E-04 1.31381132518E-04 1.38263404728E-04 1.45505387871E-04 1.53125843130E-04 1.61144510039E-04 1.69582152542E-04 1.78460618939E-04 1.87802890134E-04 1.97633143772E-04 2.07976812656E-04 2.18860658806E-04 2.30312821076E-04 2.42362918372E-04 2.55042096101E-04 2.68383118115E-04 2.82420456812E-04 2.97190371719E-04 3.12730996409E-04 3.29082460440E-04 3.46286957200E-04 3.64388885121E-04 3.83434931683E-04 4.03474217708E-04 4.24558398711E-04 4.46741814629E-04 4.70081619399E-04 4.94637926400E-04 5.20473957952E-04 5.47656217720E-04 5.76254641969E-04 6.06342790005E-04 6.37998018794E-04 6.71301693085E-04 7.06339377629E-04 7.43201052307E-04 7.81981350638E-04 8.22779788959E-04 8.65701010288E-04 9.10855067153E-04 9.58357673040E-04 1.00833051317E-03 1.06090153112E-03 1.11620525957E-03 1.17438315886E-03 1.23558395351E-03 1.29996401468E-03 1.36768775301E-03 1.43892800498E-03 1.51386648912E-03 1.59269423149E-03 1.67561205109E-03 1.76283104512E-03 1.85457311647E-03 1.95107151816E-03 2.05257141246E-03 2.15933048776E-03 2.27161956833E-03 2.38972329759E-03 2.51394080539E-03 2.64458644386E-03 2.78199055335E-03 2.92650024780E-03 3.07848025057E-03 3.23831378711E-03 3.40640346589E-03 3.58317228686E-03 3.76906459431E-03 3.96454717634E-03 4.17011033873E-03 4.38626907965E-03 4.61356426110E-03 4.85256393897E-03 5.10386461953E-03 5.36809267347E-03 5.64590578566E-03 5.93799446817E-03 6.24508362293E-03 6.56793422285E-03 6.90734500452E-03 7.26415430862E-03 7.63924193310E-03 8.03353110667E-03 8.44799055323E-03 8.88363659523E-03 9.34153542972E-03 9.82280540517E-03 1.03286194802E-02 1.08602077321E-02 1.14188599542E-02 1.20059284444E-02 1.26228307730E-02 1.32710528199E-02 1.39521517607E-02 1.46677592938E-02 1.54195849332E-02 1.62094194655E-02 1.70391384294E-02 1.79107058847E-02 1.88261781336E-02 1.97877077432E-02 2.07975474960E-02 2.18580547419E-02 2.29716955561E-02 2.41410493532E-02 2.53688133496E-02 2.66578073740E-02 2.80109786473E-02 2.94314067715E-02 3.09223088375E-02 3.24870445417E-02 3.41291215266E-02 3.58522008624E-02 3.76601023382E-02 3.95568101805E-02 4.15464786290E-02 4.36334375789E-02 4.58221983202E-02 4.81174592362E-02 5.05241115237E-02 5.30472448054E-02 5.56921528784E-02 5.84643390153E-02 6.13695215884E-02 6.44136390831E-02 6.76028552287E-02 7.09435637146E-02 7.44423925827E-02 7.81062083951E-02 8.19421197074E-02 8.59574803577E-02 9.01598918831E-02 9.45572054427E-02 9.91575229186E-02 1.03969197147E-01 1.09000831149E-01 1.14261276419E-01 1.19759629679E-01 1.25505228654E-01 1.31507645939E-01 1.37776681498E-01 1.44322353082E-01 1.51154884680E-01 1.58284692638E-01 1.65722369460E-01 1.73478664517E-01 1.81564462236E-01 1.89990756590E-01 1.98768622384E-01 2.07909182411E-01 2.17423570567E-01 2.27322890487E-01 2.37618169018E-01 2.48320304684E-01 2.59440010280E-01 2.70987749439E-01 2.82973666524E-01 2.95407509545E-01 3.08298545675E-01 3.21655468507E-01 3.35486296930E-01 3.49798265370E-01 3.64597703344E-01 3.79889906648E-01 3.95678995942E-01 4.11967766381E-01 4.28757523153E-01 4.46047907693E-01 4.63836708289E-01 4.82119660725E-01 5.00890232705E-01 5.20139397197E-01 5.39855389428E-01 5.60023452358E-01 5.80625565356E-01 6.01640161868E-01 6.23041830454E-01 6.44801005439E-01 6.66883642341E-01 6.89250884195E-01 7.11858714945E-01 7.34657606015E-01 7.57592154600E-01 7.80600716565E-01 8.03615039349E-01 8.26559892693E-01 8.49352707515E-01 8.71903220600E-01 8.94113136338E-01 9.15875805271E-01 9.37075931959E-01 9.57589313154E-01 9.77282621068E-01 9.96013234136E-01 1.01362913239E+00 1.02996886174E+00 1.04486158608E+00 1.05812723439E+00 1.06957676368E+00 1.07901254688E+00 1.08622890882E+00 1.09101282353E+00 1.09314479292E+00 1.09239992894E+00 1.08854925424E+00 1.08136124866E+00 1.07060365537E+00 1.05604557452E+00 1.03745985678E+00 1.01462582350E+00 9.87332322417E-01 9.55381140948E-01 9.18590780642E-01 8.76800606110E-01 8.29875362649E-01 7.77710062487E-01 7.20235218862E-01 6.57422409622E-01 5.89290126681E-01 5.15909867748E-01 4.37412397940E-01 3.53994099210E-01 2.65923303068E-01 1.73546473471E-01 7.72940919994E-02 -2.23139434002E-02 -1.24663611941E-01 -2.29043005752E-01 -3.34639779812E-01 -4.40540133017E-01 -5.45729661016E-01 -6.49096464915E-01 -7.49436919035E-01 -8.45464538214E-01 -9.35822391965E-01 -1.01909953352E+00 -1.09385189567E+00 -1.15862809531E+00 -1.21200053214E+00 -1.25260210664E+00 -1.27916876212E+00 -1.29058791441E+00 -1.28595262262E+00 -1.26462108690E+00 -1.22628072196E+00 -1.17101561461E+00 -1.09937564897E+00 -1.01244491819E+00 -9.11906259665E-01 -8.00097793416E-01 -6.80056233263E-01 -5.55540413396E-01 -4.31026962333E-01 -3.11668280254E-01 -2.03201103297E-01 -1.11790656968E-01 -4.38028586043E-02 -5.39837684578E-03 -2.76486945444E-03 -3.71649071954E-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 5.79654620694E-01 1 2 -1.68645210197E+00 2 2 6.50524623850E+00 3 3 9.38806826345E+00 3 4 -3.24951095097E+01 4 4 1.08284330338E+02 5 5 5.96880885219E+01 5 6 7.86673649556E+01 6 6 1.03461821781E+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)) 7.12926357646E-02 Q_int 0.00000000000E+00 -4.85915261574E-14 -1.97702722868E-13 -4.52489061996E-13 -8.18312661590E-13 -1.30074990555E-12 -1.90559933456E-12 -2.63888981775E-12 -3.50688901500E-12 -4.51611213992E-12 -5.67333103427E-12 -6.98558356445E-12 -8.46018335153E-12 -1.01047298464E-11 -1.19271187623E-11 -1.39355528766E-11 -1.61385532159E-11 -1.85449706367E-11 -2.11639978161E-11 -2.40051816665E-11 -2.70784361897E-11 -3.03940557853E-11 -3.39627290287E-11 -3.77955529371E-11 -4.19040477377E-11 -4.63001721581E-11 -5.09963392563E-11 -5.60054328081E-11 -6.13408242732E-11 -6.70163903589E-11 -7.30465312026E-11 -7.94461891951E-11 -8.62308684662E-11 -9.34166550565E-11 -1.01020237799E-10 -1.09058929937E-10 -1.17550691497E-10 -1.26514152456E-10 -1.35968636717E-10 -1.45934186929E-10 -1.56431590182E-10 -1.67482404599E-10 -1.79108986865E-10 -1.91334520723E-10 -2.04183046470E-10 -2.17679491488E-10 -2.31849701842E-10 -2.46720474996E-10 -2.62319593667E-10 -2.78675860872E-10 -2.95819136198E-10 -3.13780373352E-10 -3.32591659021E-10 -3.52286253091E-10 -3.72898630284E-10 -3.94464523249E-10 -4.17020967156E-10 -4.40606345866E-10 -4.65260439706E-10 -4.91024474921E-10 -5.17941174858E-10 -5.46054812940E-10 -5.75411267500E-10 -6.06058078523E-10 -6.38044506388E-10 -6.71421592655E-10 -7.06242222983E-10 -7.42561192254E-10 -7.80435271965E-10 -8.19923279995E-10 -8.61086152794E-10 -9.03987020113E-10 -9.48691282341E-10 -9.95266690554E-10 -1.04378342936E-09 -1.09431420263E-09 -1.14693432228E-09 -1.20172180008E-09 -1.25875744276E-09 -1.31812495036E-09 -1.37991101811E-09 -1.44420544181E-09 -1.51110122693E-09 -1.58069470149E-09 -1.65308563299E-09 -1.72837734931E-09 -1.80667686393E-09 -1.88809500551E-09 -1.97274655198E-09 -2.06075036943E-09 -2.15222955570E-09 -2.24731158918E-09 -2.34612848272E-09 -2.44881694296E-09 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