Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 8 4 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 3P 3 1 6.00 0.00000000000 1.40000000000 -7.87496119600 3D 3 2 10.00 0.00000000000 1.80000000000 -2.01554040200 4S 4 0 2.00 0.00000000000 1.80000000000 -1.20037202700 4P 4 1 0.00 0.00000000000 1.40000000000 -0.66648921500 0 Version Number Ga Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 19.00000000000 Z valence -414.71999568400 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 871 Number of points in mesh 4 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3P 1 6.00 3D 2 10.00 4S 0 2.00 4P 1 0.00 0.00000000000E+00 1.36680029290E-06 2.75696412929E-06 4.17089087632E-06 5.60898672780E-06 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-8.71676499271E-03 -9.16435136125E-03 -9.63463944341E-03 -1.01287561678E-02 -1.06478822700E-02 -1.11932546475E-02 -1.17661687541E-02 -1.23679812945E-02 -1.30001126128E-02 -1.36640497531E-02 -1.43613489540E-02 -1.50936387516E-02 -1.58626228851E-02 -1.66700834869E-02 -1.75178841760E-02 -1.84079733001E-02 -1.93423874417E-02 -2.03232547211E-02 -2.13527983930E-02 -2.24333404549E-02 -2.35673052442E-02 -2.47572233714E-02 -2.60057353255E-02 -2.73155955260E-02 -2.86896760467E-02 -3.01309708665E-02 -3.16425994772E-02 -3.32278112745E-02 -3.48899890547E-02 -3.66326537720E-02 -3.84594674846E-02 -4.03742380973E-02 -4.23809226650E-02 -4.44836313204E-02 -4.66866306737E-02 -4.89943473689E-02 -5.14113710999E-02 -5.39424577483E-02 -5.65925318072E-02 -5.93666889365E-02 -6.22701977659E-02 -6.53085014156E-02 -6.84872184789E-02 -7.18121435789E-02 -7.52892468606E-02 -7.89246734150E-02 -8.27247411238E-02 -8.66959382433E-02 -9.08449198084E-02 -9.51785025292E-02 -9.97036588278E-02 -1.04427509947E-01 -1.09357316065E-01 -1.14500466801E-01 -1.19864468154E-01 -1.25456928391E-01 -1.31285541788E-01 -1.37358069216E-01 -1.43682317955E-01 -1.50266115707E-01 -1.57117286085E-01 -1.64243615264E-01 -1.71652821639E-01 -1.79352514874E-01 -1.87350157953E-01 -1.95653017921E-01 -2.04268119497E-01 -2.13202185925E-01 -2.22461582995E-01 -2.32052249113E-01 -2.41979628265E-01 -2.52248588273E-01 -2.62863341242E-01 -2.73827349135E-01 -2.85143230217E-01 -2.96812651109E-01 -3.08836218130E-01 -3.21213354860E-01 -3.33942177055E-01 -3.47019357021E-01 -3.60439978998E-01 -3.74197391268E-01 -3.88283043678E-01 -4.02686325151E-01 -4.17394386191E-01 -4.32391962344E-01 -4.47661183446E-01 -4.63181385962E-01 -4.78928911822E-01 -4.94876913381E-01 -5.10995147473E-01 -5.27249778201E-01 -5.43603173433E-01 -5.60013713899E-01 -5.76435601608E-01 -5.92818686950E-01 -6.09108301534E-01 -6.25245116959E-01 -6.41165022628E-01 -6.56799030415E-01 -6.72073220396E-01 -6.86908717014E-01 -7.01221725287E-01 -7.14923609715E-01 -7.27921050395E-01 -7.40116260300E-01 -7.51407296534E-01 -7.61688454748E-01 -7.70850778796E-01 -7.78782673325E-01 -7.85370656981E-01 -7.90500240859E-01 -7.94056968896E-01 -7.95927607805E-01 -7.96001519169E-01 -7.94172199242E-01 -7.90339015290E-01 -7.84409126689E-01 -7.76299596643E-01 -7.65939698495E-01 -7.53273392142E-01 -7.38261976097E-01 -7.20886869441E-01 -7.01152515448E-01 -6.79089340086E-01 -6.54756732222E-01 -6.28245951649E-01 -5.99682901137E-01 -5.69230630573E-01 -5.37091471261E-01 -5.03508622706E-01 -4.68767041835E-01 -4.33193407902E-01 -3.97154957342E-01 -3.61056908424E-01 -3.25338221439E-01 -2.90465364509E-01 -2.56923791580E-01 -2.25206790427E-01 -1.95801386221E-01 -1.69171012552E-01 -1.45734683233E-01 -1.25842516770E-01 -1.09747534638E-01 -9.75738736377E-02 -8.92817283101E-02 -8.46296983698E-02 -8.31355523432E-02 -8.40369742763E-02 -8.62544196487E-02 -8.83590070133E-02 -8.85492083358E-02 -8.46411760417E-02 -7.40786400477E-02 -5.39696043689E-02 -2.11582726357E-02 2.76581551303E-02 9.57573236478E-02 1.86153387243E-01 3.01282336282E-01 4.42603131932E-01 6.10111497077E-01 8.01771724333E-01 1.01288572333E+00 1.23544031318E+00 1.45750657894E+00 1.66281358249E+00 1.83068874860E+00 1.93665715900E+00 1.95413262080E+00 1.85782918002E+00 1.62979602951E+00 1.26932014001E+00 8.08747189945E-01 3.35082702487E-01 4.59481337487E-02 -2.52862184979E-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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 6.31906832188E-01 1 2 3.74325214257E+00 2 2 -2.30806864106E+00 3 3 -3.04722034653E+00 3 4 -6.14251255590E+00 4 4 1.46707760373E+01 5 5 7.83340397981E+01 5 6 -9.02201284265E+01 6 6 1.03585412163E+02 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.25000000000E+00 2 1.25000000000E+00 3 1.25000000000E+00 4 1.25000000000E+00 5 1.25000000000E+00 1 1 0 i j (l(j)) -6.40349844487E-01 Q_int 0.00000000000E+00 6.43790727319E-13 2.61936983450E-12 5.99504221141E-12 1.08418505086E-11 1.72336760741E-11 2.52473434827E-11 3.49627287825E-11 4.64628715897E-11 5.98340911658E-11 7.51661066168E-11 9.25521613583E-11 1.12089151996E-10 1.33877761776E-10 1.58022598763E-10 1.84632338915E-10 2.13819874222E-10 2.45702466090E-10 2.80401904144E-10 3.18044670653E-10 3.58762110761E-10 4.02690608736E-10 4.49971770437E-10 5.00752612227E-10 5.55185756547E-10 6.13429634389E-10 6.75648694906E-10 7.42013622413E-10 8.12701561026E-10 8.87896347213E-10 9.67788750537E-10 1.05257672286E-09 1.14246565633E-09 1.23766865040E-09 1.33840678829E-09 1.44490942315E-09 1.55741447419E-09 1.67616873337E-09 1.80142818268E-09 1.93345832273E-09 2.07253451269E-09 2.21894232231E-09 2.37297789618E-09 2.53494833080E-09 2.70517206487E-09 2.88397928322E-09 3.07171233491E-09 3.26872616600E-09 3.47538876739E-09 3.69208163837E-09 3.91920026647E-09 4.15715462394E-09 4.40636968169E-09 4.66728594121E-09 4.94035998501E-09 5.22606504636E-09 5.52489159889E-09 5.83734796682E-09 6.16396095646E-09 6.50527650979E-09 6.86186038082E-09 7.23429883562E-09 7.62319937665E-09 8.02919149251E-09 8.45292743372E-09 8.89508301559E-09 9.35635844909E-09 9.83747920066E-09 1.03391968820E-08 1.08622901709E-08 1.14075657640E-08 1.19758593629E-08 1.25680366945E-08 1.31849945670E-08 1.38276619625E-08 1.44970011677E-08 1.51940089441E-08 1.59197177383E-08 1.66751969355E-08 1.74615541554E-08 1.82799365941E-08 1.91315324123E-08 2.00175721713E-08 2.09393303199E-08 2.18981267324E-08 2.28953282994E-08 2.39323505758E-08 2.50106594835E-08 2.61317730757E-08 2.72972633605E-08 2.85087581892E-08 2.97679432094E-08 3.10765638862E-08 3.24364275936E-08 3.38494057782E-08 3.53174361986E-08 3.68425252414E-08 3.84267503189E-08 4.00722623492E-08 4.17812883223E-08 4.35561339554E-08 4.53991864404E-08 4.73129172863E-08 4.92998852607E-08 5.13627394327E-08 5.35042223217E-08 5.57271731548E-08 5.80345312382E-08 6.04293394439E-08 6.29147478185E-08 6.54940173166E-08 6.81705236629E-08 7.09477613495E-08 7.38293477701E-08 7.68190274982E-08 7.99206767139E-08 8.31383077825E-08 8.64760739934E-08 8.99382744615E-08 9.35293591993E-08 9.72539343642E-08 1.01116767687E-07 1.05122794090E-07 1.09277121496E-07 1.13585036841E-07 1.18052012297E-07 1.22683711704E-07 1.27485997229E-07 1.32464936254E-07 1.37626808506E-07 1.42978113422E-07 1.48525577785E-07 1.54276163610E-07 1.60237076311E-07 1.66415773147E-07 1.72819971960E-07 1.79457660216E-07 1.86337104357E-07 1.93466859478E-07 2.00855779337E-07 2.08513026711E-07 2.16448084111E-07 2.24670764865E-07 2.33191224585E-07 2.42019973031E-07 2.51167886381E-07 2.60646219930E-07 2.70466621224E-07 2.80641143647E-07 2.91182260479E-07 3.02102879437E-07 3.13416357721E-07 3.25136517578E-07 3.37277662397E-07 3.49854593371E-07 3.62882626725E-07 3.76377611538E-07 3.90355948186E-07 4.04834607416E-07 4.19831150080E-07 4.35363747545E-07 4.51451202813E-07 4.68112972367E-07 4.85369188765E-07 5.03240684020E-07 5.21749013779E-07 5.40916482341E-07 5.60766168534E-07 5.81321952478E-07 6.02608543282E-07 6.24651507683E-07 6.47477299674E-07 6.71113291161E-07 6.95587803656E-07 7.20930141083E-07 7.47170623696E-07 7.74340623169E-07 8.02472598897E-07 8.31600135539E-07 8.61757981857E-07 8.92982090885E-07 9.25309661486E-07 9.58779181326E-07 9.93430471339E-07 1.02930473170E-06 1.06644458941E-06 1.10489414746E-06 1.14469903575E-06 1.18590646369E-06 1.22856527467E-06 1.27272600234E-06 1.31844092884E-06 1.36576414507E-06 1.41475161295E-06 1.46546122987E-06 1.51795289532E-06 1.57228857984E-06 1.62853239623E-06 1.68675067337E-06 1.74701203239E-06 1.80938746554E-06 1.87395041775E-06 1.94077687096E-06 2.00994543132E-06 2.08153741942E-06 2.15563696353E-06 2.23233109607E-06 2.31170985337E-06 2.39386637883E-06 2.47889702954E-06 2.56690148662E-06 2.65798286928E-06 2.75224785274E-06 2.84980679019E-06 2.95077383887E-06 3.05526709050E-06 3.16340870604E-06 3.27532505510E-06 3.39114686007E-06 3.51100934509E-06 3.63505239013E-06 3.76342069025E-06 3.89626392024E-06 4.03373690485E-06 4.17599979480E-06 4.32321824864E-06 4.47556362083E-06 4.63321315614E-06 4.79635019057E-06 4.96516435904E-06 5.13985181011E-06 5.32061542784E-06 5.50766506112E-06 5.70121776073E-06 5.90149802425E-06 6.10873804926E-06 6.32317799490E-06 6.54506625227E-06 6.77465972372E-06 7.01222411154E-06 7.25803421617E-06 7.51237424439E-06 7.77553812760E-06 8.04782985082E-06 8.32956379236E-06 8.62106507485E-06 8.92266992779E-06 9.23472606198E-06 9.55759305627E-06 9.89164275704E-06 1.02372596907E-05 1.05948414894E-05 1.09647993314E-05 1.13475583946E-05 1.17435583258E-05 1.21532537246E-05 1.25771146427E-05 1.30156271004E-05 1.34692936181E-05 1.39386337660E-05 1.44241847311E-05 1.49265019018E-05 1.54461594712E-05 1.59837510604E-05 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