Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 31 3 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 -5.55524566700 3P 3 1 6.00 0.00000000000 1.80000000000 -3.78919170400 4S 4 0 2.00 0.00000000000 1.80000000000 -0.87721941400 3D 3 2 1.00 0.00000000000 1.80000000000 -1.16623785300 0 Version Number Ti Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 12.00000000000 Z valence -118.04188664000 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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1.04779798083E+00 1.07182802624E+00 1.09538157076E+00 1.11832111133E+00 1.14049175902E+00 1.16171971305E+00 1.18181081912E+00 1.20054928606E+00 1.21769666016E+00 1.23299117112E+00 1.24614759059E+00 1.25685776180E+00 1.26479198584E+00 1.26960146276E+00 1.27092200819E+00 1.26837926382E+00 1.26159562370E+00 1.25019906945E+00 1.23383406885E+00 1.21217461610E+00 1.18493938667E+00 1.15190882454E+00 1.11294378316E+00 1.06800508347E+00 1.01717304598E+00 9.60665706105E-01 8.98854039393E-01 8.32272178863E-01 7.61620332417E-01 6.87758064207E-01 6.11685937411E-01 5.34514531474E-01 4.57421934807E-01 3.81604580134E-01 3.08232564362E-01 2.38430582820E-01 1.73321022549E-01 1.14188117557E-01 6.28624481606E-02 2.24108133204E-02 -1.10329748354E-03 -4.14175215261E-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 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 6 2 Beta L 597 0.00000000000E+00 -2.93164599489E-16 -1.18835701792E-10 -1.09478148506E-10 -1.12782287625E-10 -1.14875353852E-10 -1.17122591422E-10 -1.19388654752E-10 -1.21685703245E-10 -1.24011288415E-10 -1.26363688192E-10 -1.28741941836E-10 -1.31144069602E-10 -1.33568549982E-10 -1.36012072152E-10 -1.38473638370E-10 -1.40951162027E-10 -1.43437871543E-10 -1.45938023527E-10 -1.48439325046E-10 -1.50946879998E-10 -1.53449930711E-10 -1.55946376885E-10 -1.58433522189E-10 -1.60904782074E-10 -1.63353566423E-10 -1.65773714577E-10 -1.68163827648E-10 -1.70508026110E-10 -1.72809898112E-10 -1.75049214379E-10 -1.77228895673E-10 -1.79333785146E-10 -1.81349551033E-10 -1.83278851199E-10 -1.85095451785E-10 -1.86798901273E-10 -1.88365168337E-10 -1.89796001014E-10 -1.91053719848E-10 -1.92143548129E-10 -1.93041843420E-10 -1.93723312468E-10 -1.94171880381E-10 -1.94381242306E-10 -1.94304744789E-10 -1.93938607781E-10 -1.93235785575E-10 -1.92208083876E-10 -1.90774240412E-10 -1.88962135399E-10 -1.86691978765E-10 -1.83942671216E-10 -1.80700264420E-10 -1.76899848348E-10 -1.72506761101E-10 -1.67473549743E-10 -1.61777366945E-10 -1.55337080352E-10 -1.48116347146E-10 -1.40066578793E-10 -1.31093879838E-10 -1.21200199873E-10 -1.10263822425E-10 -9.82063939075E-11 -8.50170861084E-11 -7.05547739123E-11 -5.47885434861E-11 -3.75519196499E-11 -1.88127205739E-11 1.48684442818E-12 2.36067609626E-11 4.74592707059E-11 7.33397204408E-11 1.01235150474E-10 1.31419210271E-10 1.63863124285E-10 1.98864535018E-10 2.36503816380E-10 2.76951705311E-10 3.20441652734E-10 3.67089345547E-10 4.17061354025E-10 4.70731636368E-10 5.28100038901E-10 5.89617924339E-10 6.55328540704E-10 7.25633163531E-10 8.00762686104E-10 8.80953095002E-10 9.66647348868E-10 1.05801349681E-09 1.15548721092E-09 1.25937500535E-09 1.37018253330E-09 1.48812239583E-09 1.61377358555E-09 1.74751944786E-09 1.88981347382E-09 2.04125815996E-09 2.20230743795E-09 2.37342888747E-09 2.55546406244E-09 2.74881645952E-09 2.95415591438E-09 3.17239915893E-09 3.40394770091E-09 3.64977227625E-09 3.91076569203E-09 4.18759904413E-09 4.48126994731E-09 4.79278683273E-09 5.12303601088E-09 5.47318105546E-09 5.84437008941E-09 6.23772272908E-09 6.65444682624E-09 7.09601971502E-09 7.56371636296E-09 8.05906941661E-09 8.58353080297E-09 9.13883563098E-09 9.72670003154E-09 1.03490025437E-08 1.10073029216E-08 1.17041351521E-08 1.24413500508E-08 1.32212104547E-08 1.40460158999E-08 1.49185882246E-08 1.58411341159E-08 1.68166610708E-08 1.78482567053E-08 1.89384251773E-08 2.00911568222E-08 2.13093564337E-08 2.25967833089E-08 2.39573428857E-08 2.53950037296E-08 2.69137379317E-08 2.85184906409E-08 3.02135014071E-08 3.20039813632E-08 3.38949454658E-08 3.58921813844E-08 3.80011137473E-08 4.02282303522E-08 4.25795613397E-08 4.50622248833E-08 4.76830540060E-08 5.04496523875E-08 5.33705155647E-08 5.64527410916E-08 5.97062014218E-08 6.31397940837E-08 6.67632640461E-08 7.05866782627E-08 7.46214784567E-08 7.88782889162E-08 8.33696567957E-08 8.81079599767E-08 9.31065900681E-08 9.83799468873E-08 1.03941850602E-07 1.09808905074E-07 1.15997122034E-07 1.22523436100E-07 1.29406583757E-07 1.36665273940E-07 1.44319823395E-07 1.52391824416E-07 1.60903058159E-07 1.69877255390E-07 1.79339730931E-07 1.89315651633E-07 1.99833337045E-07 2.10921744883E-07 2.22610607327E-07 2.34933291623E-07 2.47921906924E-07 2.61613775873E-07 2.76045715719E-07 2.91256785165E-07 3.07289226154E-07 3.24186069014E-07 3.41994881894E-07 3.60762056026E-07 3.80540630797E-07 4.01383085865E-07 4.23347076131E-07 4.46491687842E-07 4.70878961642E-07 4.96576899829E-07 5.23652924717E-07 5.52182561852E-07 5.82240700206E-07 6.13910029287E-07 6.47275849317E-07 6.82427516612E-07 7.19460293453E-07 7.58473584567E-07 7.99573480449E-07 8.42868053954E-07 8.88476624268E-07 9.36520030271E-07 9.87126809959E-07 1.04043400679E-06 1.09658387682E-06 1.15572622048E-06 1.21802018632E-06 1.28363258364E-06 1.35273866752E-06 1.42552132335E-06 1.50217769480E-06 1.58291088429E-06 1.66793663665E-06 1.75748102648E-06 1.85178371302E-06 1.95109439365E-06 2.05567907040E-06 2.16581407523E-06 2.28179523865E-06 2.40392642710E-06 2.53253644155E-06 2.66796367560E-06 2.81056911742E-06 2.96073047909E-06 3.11884670806E-06 3.28533470871E-06 3.46063809723E-06 3.64522027950E-06 3.83956807851E-06 4.04419811801E-06 4.25965003015E-06 4.48649357187E-06 4.72532938225E-06 4.97678619752E-06 5.24152994935E-06 5.52025779927E-06 5.81370752853E-06 6.12264868454E-06 6.44790127353E-06 6.79031848577E-06 7.15080368114E-06 7.53030697259E-06 7.92982671802E-06 8.35041547614E-06 8.79317601736E-06 9.25927941039E-06 9.74994612856E-06 1.02664674446E-05 1.08102012320E-05 1.13825755060E-05 1.19850922169E-05 1.26193342794E-05 1.32869680931E-05 1.39897408830E-05 1.47294996113E-05 1.55081856699E-05 1.63278344273E-05 1.71906006135E-05 1.80987398969E-05 1.90546359325E-05 2.00607873304E-05 2.11198301751E-05 2.22345408294E-05 2.34078233243E-05 2.46427650871E-05 2.59425796639E-05 2.73106789887E-05 2.87506286714E-05 3.02661999965E-05 3.18613474641E-05 3.35402430246E-05 3.53072660727E-05 3.71670334650E-05 3.91244021227E-05 4.11844764353E-05 4.33526321338E-05 4.56345283731E-05 4.80361120563E-05 5.05636487953E-05 5.32237249727E-05 5.60232779027E-05 5.89695935705E-05 6.20703631498E-05 6.53336397686E-05 6.87679423443E-05 7.23822012102E-05 7.61858268834E-05 8.01887151150E-05 8.44012825626E-05 8.88344820018E-05 9.34998512403E-05 9.84095089958E-05 1.03576224313E-04 1.09013422098E-04 1.14735234151E-04 1.20756509656E-04 1.27092906506E-04 1.33760860598E-04 1.40777687408E-04 1.48161597196E-04 1.55931749486E-04 1.64108295228E-04 1.72712452699E-04 1.81766504814E-04 1.91293958704E-04 2.01319471354E-04 2.11869037356E-04 2.22969980436E-04 2.34651035583E-04 2.46942464798E-04 2.59876063876E-04 2.73485307788E-04 2.87805401682E-04 3.02873381869E-04 3.18728198059E-04 3.35410845038E-04 3.52964409184E-04 3.71434265425E-04 3.90868079719E-04 4.11316050553E-04 4.32830928475E-04 4.55468251389E-04 4.79286364453E-04 5.04346728380E-04 5.30713897003E-04 5.58455829801E-04 5.87643967335E-04 6.18353475992E-04 6.50663382002E-04 6.84656813588E-04 7.20421208307E-04 7.58048492369E-04 7.97635362931E-04 8.39283505496E-04 8.83099844036E-04 9.29196840689E-04 9.77692725419E-04 1.02871184902E-03 1.08238496489E-03 1.13884954301E-03 1.19825013853E-03 1.26073877772E-03 1.32647520701E-03 1.39562750517E-03 1.46837229488E-03 1.54489529332E-03 1.62539174122E-03 1.71006690151E-03 1.79913652754E-03 1.89282742511E-03 1.99137803668E-03 2.09503892590E-03 2.20407352429E-03 2.31875866289E-03 2.43938531389E-03 2.56625928107E-03 2.69970190023E-03 2.84005090568E-03 2.98766114494E-03 3.14290552678E-03 3.30617583077E-03 3.47788372419E-03 3.65846166305E-03 3.84836402872E-03 4.04806808765E-03 4.25807521863E-03 4.47891201182E-03 4.71113161104E-03 4.95531489950E-03 5.21207189405E-03 5.48204324560E-03 5.76590156160E-03 6.06435308682E-03 6.37813929874E-03 6.70803852765E-03 7.05486786315E-03 7.41948484715E-03 7.80278950141E-03 8.20572635053E-03 8.62928646332E-03 9.07450970805E-03 9.54248693219E-03 1.00343625431E-02 1.05513367894E-02 1.10946684388E-02 1.16656775252E-02 1.22657480174E-02 1.28963308888E-02 1.35589470139E-02 1.42551904499E-02 1.49867315713E-02 1.57553206218E-02 1.65627910821E-02 1.74110634454E-02 1.83021489483E-02 1.92381535040E-02 2.02212817595E-02 2.12538412613E-02 2.23382467860E-02 2.34770248921E-02 2.46728183923E-02 2.59283910822E-02 2.72466328935E-02 2.86305644289E-02 3.00833425427E-02 3.16082653120E-02 3.32087775773E-02 3.48884763130E-02 3.66511163950E-02 3.85006160616E-02 4.04410629902E-02 4.24767198636E-02 4.46120305096E-02 4.68516257860E-02 4.92003295109E-02 5.16631645375E-02 5.42453587119E-02 5.69523507989E-02 5.97897961453E-02 6.27635728108E-02 6.58797867203E-02 6.91447772288E-02 7.25651224081E-02 7.61476436470E-02 7.98994102057E-02 8.38277435148E-02 8.79402204312E-02 9.22446767243E-02 9.67492088318E-02 1.01462176443E-01 1.06392202184E-01 1.11548172754E-01 1.16939236575E-01 1.22574802408E-01 1.28464534872E-01 1.34618349939E-01 1.41046407577E-01 1.47759103461E-01 1.54767058284E-01 1.62081104774E-01 1.69712272597E-01 1.77671770137E-01 1.85970964443E-01 1.94621356034E-01 2.03634552450E-01 2.13022236770E-01 2.22796132085E-01 2.32967962188E-01 2.43549407014E-01 2.54552053065E-01 2.65987338636E-01 2.77866492442E-01 2.90200466822E-01 3.02999863583E-01 3.16274852522E-01 3.30035083024E-01 3.44289586658E-01 3.59046672103E-01 3.74313809952E-01 3.90097509168E-01 4.06403182400E-01 4.23235002248E-01 4.40595745228E-01 4.58486625292E-01 4.76907116592E-01 4.95854762277E-01 5.15324973436E-01 5.35310814704E-01 5.55802777383E-01 5.76788541694E-01 5.98252724473E-01 6.20176619882E-01 6.42537921960E-01 6.65310445563E-01 6.88463829174E-01 7.11963237766E-01 7.35769051693E-01 7.59836558732E-01 7.84115635742E-01 8.08550439778E-01 8.33079093737E-01 8.57633389344E-01 8.82138492298E-01 9.06512674561E-01 9.30667058818E-01 9.54505403307E-01 9.77923912015E-01 1.00081109948E+00 1.02304770037E+00 1.04450665015E+00 1.06505313301E+00 1.08454472179E+00 1.10283161284E+00 1.11975697367E+00 1.13515742134E+00 1.14886363618E+00 1.16070114327E+00 1.17049125875E+00 1.17805223820E+00 1.18320062427E+00 1.18575282975E+00 1.18552695104E+00 1.18234484985E+00 1.17603449180E+00 1.16643257491E+00 1.15338743433E+00 1.13676224415E+00 1.11643849568E+00 1.09231975812E+00 1.06433568805E+00 1.03244627316E+00 9.96646260380E-01 9.56969715100E-01 9.13494654895E-01 8.66347645946E-01 8.15708288043E-01 7.61813424939E-01 7.04960959742E-01 6.45513071091E-01 5.83898646966E-01 5.20614685615E-01 4.56226424290E-01 3.91365888466E-01 3.26728578653E-01 2.63067942919E-01 2.01187320423E-01 1.41928994181E-01 8.61600439035E-02 3.47546769214E-02 -1.14271978101E-02 -5.15653417905E-02 -8.49085742822E-02 -1.10808088755E-01 -1.28754450901E-01 -1.38417749804E-01 -1.39690120321E-01 -1.32729452359E-01 -1.18002720652E-01 -9.63268465481E-02 -6.89044919764E-02 -3.73515593150E-02 -3.71259186156E-03 2.95403929309E-02 5.95306174872E-02 8.30262862056E-02 9.65230402865E-02 9.63647700765E-02 7.89078723900E-02 4.07328737798E-02 -2.10947331824E-02 -1.08715751310E-01 -2.23126576086E-01 -3.63798804006E-01 -5.28289798800E-01 -7.11875617426E-01 -9.07250823257E-01 -1.10435537988E+00 -1.29040637151E+00 -1.45023091349E+00 -1.56701420999E+00 -1.62359004225E+00 -1.60440456904E+00 -1.49826989658E+00 -1.30197860530E+00 -1.02475659795E+00 -6.93354322263E-01 -3.57350338602E-01 -9.32036975990E-02 -1.04898466388E-02 -1.74533118966E-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 7.46045804513E-01 1 2 -2.39559466312E+00 2 2 6.92874777542E+00 3 3 6.96002553045E+00 3 4 -1.21174016175E+01 4 4 1.99713004618E+01 5 5 2.38996289524E+01 5 6 3.24311574634E+01 6 6 4.38144745704E+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)) 1.40327754834E-01 Q_int 0.00000000000E+00 -1.95772032281E-11 -7.96531130639E-11 -1.82304831110E-10 -3.29692712313E-10 -5.24063434386E-10 -7.67753176475E-10 -1.06319091087E-09 -1.41290181172E-09 -1.81951078491E-09 -2.28574612319E-09 -2.81444329112E-09 -3.40854884424E-09 -4.07112448720E-09 -4.80535127570E-09 -5.61453396730E-09 -6.50210552626E-09 -7.47163178772E-09 -8.52681628705E-09 -9.67150525974E-09 -1.09096928181E-08 -1.22455263110E-08 -1.36833118723E-08 -1.52275201659E-08 -1.68827923329E-08 -1.86539461490E-08 -2.05459823980E-08 -2.25640914714E-08 -2.47136601993E-08 -2.70002789219E-08 -2.94297488109E-08 -3.20080894476E-08 -3.47415466674E-08 -3.76366006815E-08 -4.06999744822E-08 -4.39386425455E-08 -4.73598398376E-08 -5.09710711392E-08 -5.47801206961E-08 -5.87950622092E-08 -6.30242691743E-08 -6.74764255855E-08 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