Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 4 3 5 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.70000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 10.00000000000 1.70000000000 -1.27180172494 3P 3 1 4.00 10.00000000000 1.70000000000 -0.51856281379 0 Version Number S Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 6.00000000000 Z valence -20.20151769843 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 811 Number of points in mesh 2 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 4.00 0.00000000000E+00 2.64817556750E-06 5.34161800049E-06 8.08110107287E-06 1.08674117851E-05 1.37013505904E-05 1.65837316244E-05 1.95153829396E-05 2.24971467425E-05 2.55298796362E-05 2.86144528662E-05 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1.26163138416E-04 3.05024337499E-04 5.07312730169E-04 7.35356599192E-04 9.91686491561E-04 1.27905093750E-03 1.60043296344E-03 1.95906824683E-03 2.35846352448E-03 2.80241720859E-03 3.29504024793E-03 3.84077889366E-03 4.44443850069E-03 5.11120850518E-03 5.84668919005E-03 6.65691913258E-03 7.54840461376E-03 8.52815003037E-03 9.60368956987E-03 1.07831205249E-02 1.20751372974E-02 1.34890669136E-02 1.50349055157E-02 1.67233554496E-02 1.85658633092E-02 2.05746584927E-02 2.27627916334E-02 2.51441734621E-02 2.77336125075E-02 3.05468527943E-02 3.36006092430E-02 3.69126016984E-02 4.05015859706E-02 4.43873818496E-02 4.85908961201E-02 5.31341412261E-02 5.80402465871E-02 6.33334629335E-02 6.90391573048E-02 7.51837974956E-02 8.17949236286E-02 8.89011066829E-02 9.65318888676E-02 1.04717707099E-01 1.13489793545E-01 1.22880053722E-01 1.32920916401E-01 1.43645154539E-01 1.55085672058E-01 1.67275253731E-01 1.80246275073E-01 1.94030366693E-01 2.08658030967E-01 2.24158205570E-01 2.40557771009E-01 2.57880996983E-01 2.76148925382E-01 2.95378684336E-01 3.15582733583E-01 3.36768033866E-01 3.58935145533E-01 3.82077247755E-01 4.06179088280E-01 4.31215856431E-01 4.57151994401E-01 4.83939942679E-01 5.11518840914E-01 5.39813185421E-01 5.68731473099E-01 5.98164839760E-01 6.27985733384E-01 6.58046641161E-01 6.88178921404E-01 7.18191775278E-01 7.47871420898E-01 7.76980522650E-01 8.05257954751E-01 8.32418967419E-01 8.58155853343E-01 8.82139201534E-01 9.04019845704E-01 9.23431617362E-01 9.39995010964E-01 9.53321883955E-01 9.63021291284E-01 9.68706570832E-01 9.70003752360E-01 9.66561368628E-01 9.58061685832E-01 9.44233349199E-01 9.24865354763E-01 8.99822202981E-01 8.69059968886E-01 8.32642926770E-01 7.90760200056E-01 7.43741762969E-01 6.92072903988E-01 6.36406065744E-01 5.77568726663E-01 5.16565747857E-01 4.54574370011E-01 3.92929800569E-01 3.33099168735E-01 2.76641494521E-01 2.25151357458E-01 1.80184120784E-01 1.43161042873E-01 1.15253375152E-01 9.72458178489E-02 8.93814990317E-02 9.11931972809E-02 1.01328884580E-01 1.17384045164E-01 1.35758625708E-01 1.51563004754E-01 1.58604802477E-01 1.49496437806E-01 1.15931255692E-01 4.91825698440E-02 -5.91170609324E-02 -2.15862992375E-01 -4.24994810115E-01 -6.85640499535E-01 -9.89954345387E-01 -1.32082946878E+00 -1.64985231786E+00 -1.93615786942E+00 -2.12728780585E+00 -2.16381562628E+00 -1.99047187959E+00 -1.57792466575E+00 -9.61235771036E-01 -3.05325009813E-01 2.78910670428E-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 9 Number of nonzero Dij 1 1 2.86649916959E-01 1 2 2.52472685101E+00 2 2 -3.31450714216E+00 3 3 6.09769528738E-01 3 4 6.12863447319E-01 4 4 -1.91065465219E-01 5 5 6.36972986970E+00 5 6 -8.51034654809E+00 6 6 1.12802840140E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.10000000000E+00 2 1.10000000000E+00 3 1.10000000000E+00 4 1.10000000000E+00 5 1.10000000000E+00 1 1 0 i j (l(j)) -5.38141098109E-01 Q_int 0.00000000000E+00 -2.53799564155E-11 -1.03262581201E-10 -2.36340636336E-10 -4.27414813746E-10 -6.79397714523E-10 -9.95317969751E-10 -1.37832450790E-09 -1.83169097392E-09 -2.35882030534E-09 -2.96324947084E-09 -3.64865437708E-09 -4.41885494946E-09 -5.27782039318E-09 -6.22967464062E-09 -7.27870199176E-09 -8.42935295422E-09 -9.68625029009E-09 -1.10541952765E-08 -1.25381741877E-08 -1.41433650060E-08 -1.58751443703E-08 -1.77390947691E-08 -1.97410119884E-08 -2.18869128216E-08 -2.41830430515E-08 -2.66358857144E-08 -2.92521696542E-08 -3.20388783787E-08 -3.50032592278E-08 -3.81528328637E-08 -4.14954030961E-08 -4.50390670520E-08 -4.87922257038E-08 -5.27635947671E-08 -5.69622159819E-08 -6.13974687894E-08 -6.60790824196E-08 -7.10171484028E-08 -7.62221335203E-08 -8.17048932094E-08 -8.74766854390E-08 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