Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 9 6 2004 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 10.00000000000 1.80000000000 -4.04520446215 3P 3 1 6.00 10.00000000000 2.20000000000 -2.47137924383 4S 4 0 2.00 10.00000000000 1.80000000000 -0.30744853016 3D 3 2 1.00 10.00000000000 2.40000000000 -0.23765911236 0 Version Number Sc Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 11.00000000000 Z valence -93.98873217195 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 849 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 2.01765757524E-06 4.06980419085E-06 6.15702938885E-06 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1.78586320473E-02 8.51461711384E-04 2.63956399942E-05 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 6 2 Beta L 593 0.00000000000E+00 1.97407682311E-17 -3.43872661635E-12 -3.16752466976E-12 -3.26231432809E-12 -3.32147355495E-12 -3.38433428853E-12 -3.44676562600E-12 -3.50891972936E-12 -3.57046737588E-12 -3.63112078992E-12 -3.69056784358E-12 -3.74842919879E-12 -3.80433361204E-12 -3.85786577227E-12 -3.90857060452E-12 -3.95594490742E-12 -3.99948477514E-12 -4.03857380691E-12 -4.07264719570E-12 -4.10098993212E-12 -4.12291091062E-12 -4.13762373271E-12 -4.14432535558E-12 -4.14205865548E-12 -4.12991853927E-12 -4.10686938635E-12 -4.07180116277E-12 -4.02352132568E-12 -3.96075840313E-12 -3.88217883558E-12 -3.78631107300E-12 -3.67162649955E-12 -3.53642764246E-12 -3.37897308784E-12 -3.19737992169E-12 -2.98957756779E-12 -2.75352347825E-12 -2.48673773655E-12 -2.18695756696E-12 -1.85136889595E-12 -1.47754457554E-12 -1.06214641756E-12 -6.01965390392E-13 -9.43682175468E-14 4.65352453238E-13 1.07989246076E-12 1.75400080951E-12 2.49175237398E-12 3.29752207826E-12 4.17671809613E-12 5.13365224471E-12 6.17454119082E-12 7.30485027971E-12 8.53068737936E-12 9.85901431218E-12 1.12960701854E-11 1.28499328803E-11 1.45277334202E-11 1.63385460754E-11 1.82904794319E-11 2.03933610992E-11 2.26561063154E-11 2.50908242683E-11 2.77068659913E-11 3.05172878147E-11 3.35336905590E-11 3.67694341530E-11 4.02390455431E-11 4.39562468036E-11 4.79376563977E-11 5.21995276792E-11 5.67589383881E-11 6.16345226586E-11 6.68470506902E-11 7.24152947502E-11 7.83634862009E-11 8.47120354574E-11 9.14883081829E-11 9.87166893993E-11 1.06424796972E-10 1.14642655030E-10 1.23398913111E-10 1.32727658745E-10 1.42663888608E-10 1.53240674966E-10 1.64501118489E-10 1.76480020539E-10 1.89224854887E-10 2.02778463041E-10 2.17189318531E-10 2.32507823923E-10 2.48786464770E-10 2.66081984867E-10 2.84453889567E-10 3.03966569483E-10 3.24681173377E-10 3.46673743288E-10 3.70014550539E-10 3.94781844031E-10 4.21058911334E-10 4.48931580078E-10 4.78491663452E-10 5.09838375471E-10 5.43068823651E-10 5.78296144001E-10 6.15629405680E-10 6.55191413711E-10 6.97109918459E-10 7.41513396793E-10 7.88549824925E-10 8.38360575332E-10 8.91108122942E-10 9.46955175635E-10 1.00607803634E-09 1.06865856173E-09 1.13489085416E-09 1.20498463210E-09 1.27914739027E-09 1.35761578668E-09 1.44062302810E-09 1.52842618795E-09 1.62129087501E-09 1.71950136239E-09 1.82334677972E-09 1.93315062237E-09 2.04923533538E-09 2.17195214586E-09 2.30166693569E-09 2.43876644149E-09 2.58365803779E-09 2.73677029860E-09 2.89856154308E-09 3.06949485207E-09 3.25009357583E-09 3.44087363777E-09 3.64239583093E-09 3.85525263873E-09 4.08006430854E-09 4.31748037869E-09 4.56819595221E-09 4.83293231610E-09 5.11246009677E-09 5.40757757919E-09 5.71914572999E-09 6.04804775056E-09 6.39524097681E-09 6.76170209121E-09 7.14849423303E-09 7.55671297454E-09 7.98751772144E-09 8.44214141444E-09 8.92186990519E-09 9.42805648779E-09 9.96214034523E-09 1.05256328576E-08 1.11201086143E-08 1.17472550974E-08 1.24088258602E-08 1.31066859889E-08 1.38427747217E-08 1.46191771969E-08 1.54380421552E-08 1.63016538838E-08 1.72124409383E-08 1.81729079765E-08 1.91857560464E-08 2.02537665534E-08 2.13799247149E-08 2.25673305313E-08 2.38192769829E-08 2.51392302850E-08 2.65308152136E-08 2.79978696439E-08 2.95444508592E-08 3.11747848505E-08 3.28933767076E-08 3.47049165773E-08 3.66143880374E-08 3.86270160601E-08 4.07483024909E-08 4.29840433465E-08 4.53403540105E-08 4.78236338408E-08 5.04406925164E-08 5.31986213378E-08 5.61049270863E-08 5.91675268820E-08 6.23947135286E-08 6.57952580962E-08 6.93783709507E-08 7.31537685216E-08 7.71316436844E-08 8.13227798590E-08 8.57384929833E-08 9.03907045748E-08 9.52919642473E-08 1.00455492101E-07 1.05895191162E-07 1.11625713174E-07 1.17662476984E-07 1.24021707186E-07 1.30720472105E-07 1.37776803579E-07 1.45209590399E-07 1.53038776850E-07 1.61285354864E-07 1.69971391353E-07 1.79120141022E-07 1.88756095535E-07 1.98904969369E-07 2.09593937407E-07 2.20851470544E-07 2.32707685656E-07 2.45194168589E-07 2.58344199520E-07 2.72192850044E-07 2.86776959081E-07 3.02135390428E-07 3.18308976320E-07 3.35340714481E-07 3.53275931047E-07 3.72162173062E-07 3.92049708740E-07 4.12991224493E-07 4.35042331246E-07 4.58261511472E-07 4.82710251164E-07 5.08453383110E-07 5.35559084179E-07 5.64099061465E-07 5.94148926981E-07 6.25788053885E-07 6.59100202181E-07 6.94173363527E-07 7.31100235488E-07 7.69978335878E-07 8.10910290572E-07 8.54004147141E-07 8.99373629830E-07 9.47138330016E-07 9.97424243583E-07 1.05036385084E-06 1.10609665212E-06 1.16476948753E-06 1.22653671737E-06 1.29156115162E-06 1.36001355605E-06 1.43207434060E-06 1.50793279553E-06 1.58778846943E-06 1.67185116607E-06 1.76034178112E-06 1.85349276647E-06 1.95154877333E-06 2.05476716737E-06 2.16341887131E-06 2.27778904021E-06 2.39817759875E-06 2.52490038724E-06 2.65828952666E-06 2.79869480207E-06 2.94648409785E-06 3.10204457131E-06 3.26578380302E-06 3.43813058169E-06 3.61953593739E-06 3.81047502001E-06 4.01144728588E-06 4.22297871456E-06 4.44562250189E-06 4.67996103356E-06 4.92660700136E-06 5.18620520001E-06 5.45943410243E-06 5.74700777536E-06 6.04967745551E-06 6.36823376811E-06 6.70350868950E-06 7.05637762215E-06 7.42776181346E-06 7.81863054149E-06 8.23000391714E-06 8.66295522443E-06 9.11861392894E-06 9.59816856268E-06 1.01028694311E-05 1.06340327598E-05 1.11930431487E-05 1.17813574224E-05 1.24005089996E-05 1.30521108133E-05 1.37378606521E-05 1.44595444270E-05 1.52190417639E-05 1.60183302068E-05 1.68594906116E-05 1.77447125772E-05 1.86762999821E-05 1.96566769287E-05 2.06883942168E-05 2.17741357399E-05 2.29167253872E-05 2.41191347104E-05 2.53844900186E-05 2.67160812370E-05 2.81173691499E-05 2.95919964086E-05 3.11437945547E-05 3.27767954671E-05 3.44952416450E-05 3.63035964184E-05 3.82065562922E-05 4.02090624865E-05 4.23163140924E-05 4.45337812421E-05 4.68672192760E-05 4.93226837212E-05 5.19065456461E-05 5.46255084700E-05 5.74866247077E-05 6.04973146351E-05 6.36653854321E-05 6.69990506104E-05 7.05069522881E-05 7.41981816974E-05 7.80823053824E-05 8.21693865029E-05 8.64700133136E-05 9.09953250540E-05 9.57570409290E-05 1.00767490842E-04 1.06039645422E-04 1.11587151687E-04 1.17424365880E-04 1.23566391861E-04 1.30029118882E-04 1.36829263153E-04 1.43984409932E-04 1.51513059318E-04 1.59434673210E-04 1.67769725053E-04 1.76539753004E-04 1.85767413953E-04 1.95476542955E-04 2.05692211357E-04 2.16440795755E-04 2.27750039960E-04 2.39649129308E-04 2.52168764023E-04 2.65341237725E-04 2.79200519737E-04 2.93782341083E-04 3.09124286723E-04 3.25265889896E-04 3.42248733161E-04 3.60116554527E-04 3.78915357936E-04 3.98693530048E-04 4.19501963361E-04 4.41394184651E-04 4.64426491580E-04 4.88658093219E-04 5.14151261925E-04 5.40971489669E-04 5.69187651690E-04 5.98872184693E-04 6.30101263543E-04 6.62954997899E-04 6.97517630313E-04 7.33877749919E-04 7.72128513520E-04 8.12367879643E-04 8.54698852926E-04 8.99229743278E-04 9.46074433981E-04 9.95352668467E-04 1.04719034571E-03 1.10171983569E-03 1.15908030677E-03 1.21941807113E-03 1.28288694706E-03 1.34964863974E-03 1.41987314018E-03 1.49373914086E-03 1.57143448279E-03 1.65315660802E-03 1.73911304835E-03 1.82952193261E-03 1.92461251728E-03 2.02462574503E-03 2.12981483199E-03 2.24044587903E-03 2.35679851706E-03 2.47916658147E-03 2.60785881662E-03 2.74319962276E-03 2.88552982351E-03 3.03520748857E-03 3.19260877881E-03 3.35812884055E-03 3.53218274146E-03 3.71520644637E-03 3.90765784130E-03 4.11001780433E-03 4.32279133024E-03 4.54650869622E-03 4.78172669332E-03 5.02902990614E-03 5.28903205367E-03 5.56237738909E-03 5.84974216223E-03 6.15183615014E-03 6.46940424715E-03 6.80322813871E-03 7.15412802741E-03 7.52296445959E-03 7.91064020071E-03 8.31810221827E-03 8.74634372626E-03 9.19640632584E-03 9.66938223260E-03 1.01664165898E-02 1.06887098807E-02 1.12375204241E-02 1.18141669953E-02 1.24200315032E-02 1.30565618149E-02 1.37252746515E-02 1.44277586112E-02 1.51656772855E-02 1.59407724904E-02 1.67548676169E-02 1.76098710728E-02 1.85077798550E-02 1.94506832259E-02 2.04407664995E-02 2.14803149422E-02 2.25717177844E-02 2.37174723298E-02 2.49201881836E-02 2.61825915672E-02 2.75075297404E-02 2.88979755083E-02 3.03570318040E-02 3.18879363776E-02 3.34940665068E-02 3.51789437998E-02 3.69462390303E-02 3.87997769889E-02 4.07435413712E-02 4.27816796345E-02 4.49185078449E-02 4.71585154696E-02 4.95063700843E-02 5.19669219848E-02 5.45452086501E-02 5.72464590349E-02 6.00760976361E-02 6.30397483092E-02 6.61432377582E-02 6.93925986662E-02 7.27940723988E-02 7.63541112017E-02 8.00793798514E-02 8.39767566335E-02 8.80533336064E-02 9.23164160283E-02 9.67735208502E-02 1.01432374166E-01 1.06300907498E-01 1.11387252778E-01 1.16699735889E-01 1.22246868596E-01 1.28037338776E-01 1.34079998558E-01 1.40383850552E-01 1.46958031463E-01 1.53811793419E-01 1.60954482222E-01 1.68395512811E-01 1.76144341116E-01 1.84210432591E-01 1.92603226525E-01 2.01332096405E-01 2.10406305398E-01 2.19834957188E-01 2.29626941180E-01 2.39790872292E-01 2.50335024314E-01 2.61267256996E-01 2.72594935829E-01 2.84324844658E-01 2.96463090057E-01 3.09014997517E-01 3.21984998609E-01 3.35376508649E-01 3.49191794718E-01 3.63431832936E-01 3.78096155223E-01 3.93182684396E-01 4.08687557790E-01 4.24604938434E-01 4.40926814002E-01 4.57642782592E-01 4.74739825850E-01 4.92202068488E-01 5.10010524981E-01 5.28142832716E-01 5.46572972617E-01 5.65270976845E-01 5.84202624975E-01 6.03329128641E-01 6.22606806490E-01 6.41986750249E-01 6.61414483786E-01 6.80829617468E-01 7.00165499776E-01 7.19348869805E-01 7.38299513412E-01 7.56929927839E-01 7.75144998708E-01 7.92841695652E-01 8.09908791869E-01 8.26226615565E-01 8.41666840244E-01 8.56092323801E-01 8.69357005387E-01 8.81305872209E-01 8.91775007610E-01 9.00591735137E-01 9.07574872528E-01 9.12535113105E-01 9.15275551687E-01 9.15592374832E-01 9.13275736628E-01 9.08110841951E-01 8.99879262223E-01 8.88360508424E-01 8.73333889377E-01 8.54580682888E-01 8.31886650373E-01 8.05044924569E-01 7.73859302777E-01 7.38147976119E-01 6.97747727495E-01 6.52518627808E-01 6.02349260904E-01 5.47162502960E-01 4.86921880904E-01 4.21638527275E-01 3.51378744754E-01 2.76272182955E-01 1.96520621155E-01 1.12407335416E-01 2.43070121677E-02 -6.73038508460E-02 -1.61836142410E-01 -2.58577051146E-01 -3.56678851160E-01 -4.55147761925E-01 -5.52833141618E-01 -6.48417337671E-01 -7.40406598334E-01 -8.27123539151E-01 -9.06701766955E-01 -9.77083386480E-01 -1.03602025899E+00 -1.08108004449E+00 -1.10974530522E+00 -1.12640389079E+00 -1.12978906431E+00 -1.11888225583E+00 -1.09282248632E+00 -1.05098388571E+00 -9.93055541175E-01 -9.19155786142E-01 -8.29956929443E-01 -7.26854583374E-01 -6.12161056928E-01 -4.89359691742E-01 -3.63405321342E-01 -2.41107958411E-01 -1.31614621257E-01 -4.67912142296E-02 -3.79071893435E-03 4.23529084044E-04 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 4.36910753434E-01 1 2 9.64333881189E-01 2 2 2.74090059318E+00 3 3 1.93228277401E+01 3 4 -2.75022785956E+01 4 4 3.89362657700E+01 5 5 9.44769598131E+01 5 6 1.17451456749E+02 6 6 1.46076814268E+02 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) -8.39632245072E-02 Q_int 0.00000000000E+00 -1.40098489395E-11 -5.70014045726E-11 -1.30461083495E-10 -2.35934880107E-10 -3.75030563161E-10 -5.49419950477E-10 -7.60841264557E-10 -1.01110157195E-09 -1.30207930926E-09 -1.63572689891E-09 -2.01407345763E-09 -2.43922760119E-09 -2.91338034841E-09 -3.43880812820E-09 -4.01787589307E-09 -4.65304034289E-09 -5.34685326270E-09 -6.10196497864E-09 -6.92112793603E-09 -7.80720040391E-09 -8.76315031050E-09 -9.79205921398E-09 -1.08971264136E-08 -1.20816732055E-08 -1.33491472893E-08 -1.47031273291E-08 -1.61473276761E-08 -1.76856032570E-08 -1.93219546348E-08 -2.10605332477E-08 -2.29056468322E-08 -2.48617650374E-08 -2.69335252363E-08 -2.91257385412E-08 -3.14433960314E-08 -3.38916751983E-08 -3.64759466186E-08 -3.92017808596E-08 -4.20749556291E-08 -4.51014631743E-08 -4.82875179414E-08 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