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 -5.55524569980 3P 3 1 6.00 1.00000000000 1.80000000000 -3.78919177275 4S 4 0 2.00 1.00000000000 1.80000000000 -0.87721939090 3D 3 2 1.00 1.00000000000 1.80000000000 -1.16623793573 0 Version Number Ti Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 12.00000000000 Z valence -115.44343229205 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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-4.08852317660E-11 -4.15100374159E-11 -4.21237842249E-11 -4.27247792432E-11 -4.33099466936E-11 -4.38770040375E-11 -4.44228885480E-11 -4.49452391769E-11 -4.54401244078E-11 -4.59039023301E-11 -4.63335201989E-11 -4.67243413027E-11 -4.70722247280E-11 -4.73727364777E-11 -4.76199565641E-11 -4.78102961525E-11 -4.79363732676E-11 -4.79928068104E-11 -4.79739484180E-11 -4.78699672484E-11 -4.76776589235E-11 -4.73857372204E-11 -4.69869372338E-11 -4.64727472580E-11 -4.58308083011E-11 -4.50584859632E-11 -4.41328110319E-11 -4.30537663666E-11 -4.18032998976E-11 -4.03667045059E-11 -3.87347265769E-11 -3.68901697419E-11 -3.48174751530E-11 -3.24987428291E-11 -2.99182272558E-11 -2.70553104512E-11 -2.38891972011E-11 -2.04027657438E-11 -1.65695752587E-11 -1.23663532494E-11 -7.76489615492E-12 -2.74485674341E-12 2.72776022273E-12 8.67959344216E-12 1.51520093354E-11 2.21641521792E-11 2.97650643251E-11 3.79923831718E-11 4.68724769661E-11 5.64665040372E-11 6.68134026168E-11 7.79595126324E-11 8.99526605952E-11 1.02858169759E-10 1.16719977869E-10 1.31612504453E-10 1.47589386481E-10 1.64728014357E-10 1.83077908031E-10 2.02748214540E-10 2.23806061899E-10 2.46310966304E-10 2.70405168647E-10 2.96126670790E-10 3.23610622712E-10 3.52978773507E-10 3.84281275049E-10 4.17716610149E-10 4.53342044352E-10 4.91324050977E-10 5.31809381364E-10 5.74913044834E-10 6.20840048617E-10 6.69698408359E-10 7.21712243554E-10 7.77030604140E-10 8.35892372537E-10 8.98430174387E-10 9.64951479632E-10 1.03560729291E-09 1.11068791587E-09 1.19041981177E-09 1.27510129468E-09 1.36498595842E-09 1.46041719312E-09 1.56165081400E-09 1.66908660305E-09 1.78302013974E-09 1.90387288913E-09 2.03202154228E-09 2.16785721079E-09 2.31185103409E-09 2.46444539468E-09 2.62615071164E-09 2.79743672593E-09 2.97892107965E-09 3.17107951850E-09 3.37459725746E-09 3.59008110624E-09 3.81818639811E-09 4.05964072202E-09 4.31520959730E-09 4.58562126994E-09 4.87178284226E-09 5.17451901752E-09 5.49473451231E-09 5.83347385626E-09 6.19170798477E-09 6.57054453014E-09 6.97109001713E-09 7.39460867139E-09 7.84231647809E-09 8.31555876663E-09 8.81577872498E-09 9.34436636436E-09 9.90302981170E-09 1.04933374511E-08 1.11169931082E-08 1.17759017520E-08 1.24719642475E-08 1.32071966441E-08 1.39837966633E-08 1.48039599862E-08 1.56701616053E-08 1.65847222589E-08 1.75505510109E-08 1.85702091139E-08 1.96468059815E-08 2.07832242401E-08 2.19830070402E-08 2.32493272911E-08 2.45858831268E-08 2.59966038014E-08 2.74853997283E-08 2.90563737738E-08 3.07142998331E-08 3.24635803645E-08 3.43093582833E-08 3.62566537012E-08 3.83111496825E-08 4.04784591338E-08 4.27648114125E-08 4.51764904950E-08 4.77204050781E-08 5.04033985132E-08 5.32333109215E-08 5.62177816838E-08 5.93652548972E-08 6.26842790231E-08 6.61844498857E-08 6.98750651003E-08 7.37665875587E-08 7.78697701376E-08 8.21958485220E-08 8.67567886204E-08 9.15652521281E-08 9.66344748163E-08 1.01978223629E-07 1.07611372062E-07 1.13549322728E-07 1.19808311167E-07 1.26405466732E-07 1.33359042172E-07 1.40687733937E-07 1.48411691061E-07 1.56551974498E-07 1.65130991082E-07 1.74171661493E-07 1.83698888330E-07 1.93738446378E-07 2.04317736961E-07 2.15465119418E-07 2.27211463808E-07 2.39587628672E-07 2.52627995150E-07 2.66367418964E-07 2.80842942777E-07 2.96093893185E-07 3.12161224264E-07 3.29088484831E-07 3.46920764192E-07 3.65706714292E-07 3.85496401158E-07 4.06343311936E-07 4.28302979319E-07 4.51435025700E-07 4.75801054439E-07 5.01466390003E-07 5.28499936298E-07 5.56974125564E-07 5.86964938415E-07 6.18552627890E-07 6.51822002288E-07 6.86861239160E-07 7.23764386637E-07 7.62629873274E-07 8.03561075126E-07 8.46667535609E-07 8.92063249859E-07 9.39870317955E-07 9.90214710473E-07 1.04323108688E-06 1.09906024330E-06 1.15785040970E-06 1.21975771592E-06 1.28494657046E-06 1.35359013784E-06 1.42586993256E-06 1.50197840612E-06 1.58211634094E-06 1.66649647349E-06 1.75534219513E-06 1.84888873503E-06 1.94738302828E-06 2.05108631316E-06 2.16027206691E-06 2.27522907559E-06 2.39626111223E-06 2.52368733156E-06 2.65784443733E-06 2.79908606947E-06 2.94778503676E-06 3.10433329745E-06 3.26914315106E-06 3.44264947252E-06 3.62530849031E-06 3.81760135577E-06 4.02003548704E-06 4.23314047903E-06 4.45748026470E-06 4.69364285397E-06 4.94224956692E-06 5.20395380483E-06 5.47944289508E-06 5.76944040677E-06 6.07470875808E-06 6.39604746323E-06 6.73430112811E-06 7.09035726375E-06 7.46514892439E-06 7.85965967566E-06 8.27492310425E-06 8.71202753566E-06 9.17211932170E-06 9.65640179759E-06 1.01661448901E-05 1.07026827930E-05 1.12674185165E-05 1.18618321844E-05 1.24874770803E-05 1.31459916252E-05 1.38390953312E-05 1.45686030366E-05 1.53364192513E-05 1.61445528186E-05 1.69951124495E-05 1.78903232515E-05 1.88325205134E-05 1.98241650890E-05 2.08678470472E-05 2.19662884951E-05 2.31223569180E-05 2.43390682697E-05 2.56195952919E-05 2.69672794940E-05 2.83856319363E-05 2.98783542038E-05 3.14493301242E-05 3.31026608642E-05 3.48426490465E-05 3.66738283888E-05 3.86009687769E-05 4.06290851211E-05 4.27634614620E-05 4.50096495627E-05 4.73734969267E-05 4.98611528213E-05 5.24790883767E-05 5.52341141653E-05 5.81333910021E-05 6.11844597597E-05 6.43952506848E-05 6.77741062811E-05 7.13298085741E-05 7.50715936979E-05 7.90091813805E-05 8.31527971363E-05 8.75131968064E-05 9.21017053007E-05 9.69302272501E-05 1.02011293096E-04 1.07358087188E-04 1.12984476501E-04 1.18905052787E-04 1.25135169405E-04 1.31690973028E-04 1.38589460148E-04 1.45848502168E-04 1.53486908772E-04 1.61524462584E-04 1.69981978843E-04 1.78881356737E-04 1.88245628620E-04 1.98099031858E-04 2.08467059215E-04 2.19376532028E-04 2.30855659035E-04 2.42934126980E-04 2.55643153051E-04 2.69015581356E-04 2.83085963764E-04 2.97890639527E-04 3.13467842695E-04 3.29857786305E-04 3.47102770226E-04 3.65247290088E-04 3.84338149766E-04 4.04424579717E-04 4.25558358101E-04 4.47793956447E-04 4.71188653999E-04 4.95802711507E-04 5.21699495525E-04 5.48945671391E-04 5.77611327665E-04 6.07770209832E-04 6.39499840234E-04 6.72881789961E-04 7.08001808197E-04 7.44950097104E-04 7.83821504704E-04 8.24715779693E-04 8.67737811687E-04 9.12997908147E-04 9.60612053642E-04 1.01070221459E-03 1.06339663476E-03 1.11883015873E-03 1.17714457864E-03 1.23848895777E-03 1.30302004164E-03 1.37090261048E-03 1.44230991377E-03 1.51742408629E-03 1.59643659350E-03 1.67954873005E-03 1.76697206689E-03 1.85892904208E-03 1.95565342760E-03 2.05739096418E-03 2.16439993095E-03 2.27695178426E-03 2.39533181547E-03 2.51983984799E-03 2.65079096198E-03 2.78851625444E-03 2.93336363155E-03 3.08569867145E-03 3.24590546108E-03 3.41438754616E-03 3.59156888682E-03 3.77789485049E-03 3.97383328737E-03 4.17987563067E-03 4.39653804694E-03 4.62436262927E-03 4.86391873934E-03 5.11580421930E-03 5.38064687958E-03 5.65910589038E-03 5.95187332269E-03 6.25967571966E-03 6.58327577541E-03 6.92347402347E-03 7.28111068525E-03 7.65706755011E-03 8.05226989867E-03 8.46768863298E-03 8.90434234436E-03 9.36329959945E-03 9.84568124889E-03 1.03526628398E-02 1.08854771753E-02 1.14454169100E-02 1.20338373136E-02 1.26521590695E-02 1.33018713271E-02 1.39845346509E-02 1.47017843072E-02 1.54553335382E-02 1.62469769797E-02 1.70785942518E-02 1.79521536253E-02 1.88697158267E-02 1.98334380090E-02 2.08455777645E-02 2.19084974344E-02 2.30246683164E-02 2.41966752206E-02 2.54272210441E-02 2.67191314517E-02 2.80753598204E-02 2.94989920650E-02 3.09932518743E-02 3.25615058285E-02 3.42072686478E-02 3.59342087889E-02 3.77461536810E-02 3.96470954768E-02 4.16411965943E-02 4.37327954164E-02 4.59264119985E-02 4.82267537467E-02 5.06387212041E-02 5.31674136311E-02 5.58181346777E-02 5.85963978689E-02 6.15079319880E-02 6.45586862912E-02 6.77548355119E-02 7.11027845919E-02 7.46091731048E-02 7.82808793087E-02 8.21250237789E-02 8.61489724694E-02 9.03603392176E-02 9.47669877140E-02 9.93770323915E-02 1.04198838745E-01 1.09241022552E-01 1.14512447971E-01 1.20022224438E-01 1.25779702200E-01 1.31794466251E-01 1.38076328764E-01 1.44635319269E-01 1.51481673283E-01 1.58625818121E-01 1.66078356659E-01 1.73850048032E-01 1.81951785542E-01 1.90394571133E-01 1.99189486505E-01 2.08347660120E-01 2.17880230122E-01 2.27798302824E-01 2.38112906044E-01 2.48834937189E-01 2.59975105888E-01 2.71543870061E-01 2.83551365727E-01 2.96007329656E-01 3.08921014425E-01 3.22301095678E-01 3.36155570314E-01 3.50491646807E-01 3.65315623955E-01 3.80632762230E-01 3.96447141422E-01 4.12761510372E-01 4.29577121799E-01 4.46893558192E-01 4.64708542090E-01 4.83017736071E-01 5.01814527058E-01 5.21089798891E-01 5.40831689246E-01 5.61025334392E-01 5.81652597771E-01 6.02691787011E-01 6.24117354845E-01 6.45899589446E-01 6.68004289415E-01 6.90392430267E-01 7.13019817382E-01 7.35836732812E-01 7.58787573447E-01 7.81810484409E-01 8.04836991903E-01 8.27791634833E-01 8.50591604089E-01 8.73146388265E-01 8.95357436300E-01 9.17117837631E-01 9.38312031415E-01 9.58815546715E-01 9.78494787954E-01 9.97206868259E-01 1.01479950773E+00 1.03111100106E+00 1.04597027336E+00 1.05919703141E+00 1.07060203117E+00 1.07998747086E+00 1.08714753221E+00 1.09186908400E+00 1.09393256681E+00 1.09311308224E+00 1.08918170050E+00 1.08190701454E+00 1.07105695371E+00 1.05640088522E+00 1.03771201568E+00 1.01477011865E+00 9.87364597873E-01 9.55297907391E-01 9.18389331986E-01 8.76479141152E-01 8.29433110384E-01 7.77147409334E-01 7.19553835755E-01 6.56625376453E-01 5.88382050970E-01 5.14896994341E-01 4.36302705532E-01 3.52797379484E-01 2.64651217098E-01 1.72212580477E-01 7.59138442449E-02 -2.37232458620E-02 -1.26082912629E-01 -2.30451636612E-01 -3.36015665102E-01 -4.41860059318E-01 -5.46969618353E-01 -6.50232063911E-01 -7.50443887288E-01 -8.46319297477E-01 -9.36502714948E-01 -1.01958527643E+00 -1.09412579868E+00 -1.15867663828E+00 -1.21181482798E+00 -1.25217880723E+00 -1.27851094508E+00 -1.28970590893E+00 -1.28486472308E+00 -1.26335409031E+00 -1.22487021141E+00 -1.16950589503E+00 -1.09781922152E+00 -1.01090135774E+00 -9.10440331689E-01 -7.98776613776E-01 -6.78945231601E-01 -5.54697809966E-01 -4.30496398142E-01 -3.11469160968E-01 -2.03316046814E-01 -1.12149827356E-01 -4.42595540085E-02 -5.74036359127E-03 -2.31940866201E-03 -5.04526296291E-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 6.27382831039E-01 1 2 -1.73699749196E+00 2 2 6.61858921924E+00 3 3 9.30898335358E+00 3 4 -2.93476479575E+01 4 4 8.91054718788E+01 5 5 6.00921537624E+01 5 6 7.94772197347E+01 6 6 1.04900833906E+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)) 6.73800647874E-02 Q_int 0.00000000000E+00 -9.30594330001E-14 -3.78627810637E-13 -8.66578559752E-13 -1.56718085618E-12 -2.49111421636E-12 -3.64948360836E-12 -5.05383510039E-12 -6.71617206574E-12 -8.64897196355E-12 -1.08652037156E-11 -1.33783457001E-11 -1.62024043837E-11 -1.93519336142E-11 -2.28420545977E-11 -2.66884765833E-11 -3.09075182795E-11 -3.55161300303E-11 -4.05319167749E-11 -4.59731618193E-11 -5.18588514491E-11 -5.82087004117E-11 -6.50431782982E-11 -7.23835368575E-11 -8.02518382742E-11 -8.86709844442E-11 -9.76647472826E-11 -1.07257800101E-10 -1.17475750090E-10 -1.28345171944E-10 -1.39893642677E-10 -1.52149777656E-10 -1.65143267904E-10 -1.78904918725E-10 -1.93466689674E-10 -2.08861735939E-10 -2.25124451180E-10 -2.42290511869E-10 -2.60396923191E-10 -2.79482066552E-10 -2.99585748761E-10 -3.20749252937E-10 -3.43015391198E-10 -3.66428559205E-10 -3.91034792614E-10 -4.16881825508E-10 -4.44019150885E-10 -4.72498083251E-10 -5.02371823425E-10 -5.33695525597E-10 -5.66526366747E-10 -6.00923618488E-10 -6.36948721428E-10 -6.74665362134E-10 -7.14139552791E-10 -7.55439713641E-10 -7.98636758320E-10 -8.43804182167E-10 -8.91018153629E-10 -9.40357608856E-10 -9.91904349614E-10 -1.04574314461E-09 -1.10196183435E-09 -1.16065143971E-09 -1.22190627422E-09 -1.28582406035E-09 -1.35250604981E-09 -1.42205714805E-09 -1.49458604317E-09 -1.57020533924E-09 -1.64903169434E-09 -1.73118596342E-09 -1.81679334610E-09 -1.90598353967E-09 -1.99889089743E-09 -2.09565459253E-09 -2.19641878756E-09 -2.30133281006E-09 -2.41055133410E-09 -2.52423456827E-09 -2.64254845017E-09 -2.76566484776E-09 -2.89376176766E-09 -3.02702357074E-09 -3.16564119527E-09 -3.30981238783E-09 -3.45974194225E-09 -3.61564194696E-09 -3.77773204088E-09 -3.94623967835E-09 -4.12140040318E-09 -4.30345813238E-09 -4.49266544972E-09 -4.68928390957E-09 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