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 -1.01585150374 3P 3 1 3.00 10.00000000000 1.70000000000 -0.39260451579 0 Version Number P Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA LYP B88 BLYP BLYP Exchange-Correlation functional 5.00000000000 Z valence -12.77849278720 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 807 Number of points in mesh 2 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 3.00 0.00000000000E+00 2.82472060533E-06 5.69772586719E-06 8.61984114440E-06 1.15919059041E-05 1.46147739631E-05 1.76893137327E-05 2.08164084689E-05 2.39969565253E-05 2.72318716120E-05 3.05220830573E-05 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1.20332010289E-01 1.36307132544E-01 1.53358487424E-01 1.71506881755E-01 1.90766903003E-01 2.11145827465E-01 2.32642443548E-01 2.55245783007E-01 2.78933778517E-01 3.03671837735E-01 3.29411365093E-01 3.56088224928E-01 3.83621185449E-01 4.11910350701E-01 4.40835627449E-01 4.70255248046E-01 5.00004411712E-01 5.29894080218E-01 5.59710006647E-01 5.89212054407E-01 6.18133902164E-01 6.46183214093E-01 6.73042391709E-01 6.98370003941E-01 7.21803035827E-01 7.42960064391E-01 7.61445511243E-01 7.76855098240E-01 7.88782635457E-01 7.96828271319E-01 8.00608294312E-01 7.99766576578E-01 7.93987675391E-01 7.83011591067E-01 7.66650064836E-01 7.44804250127E-01 7.17483428059E-01 6.84824340098E-01 6.47110490767E-01 6.04790622932E-01 5.58495279301E-01 5.09050162761E-01 4.57484665804E-01 4.05033697701E-01 3.53130584304E-01 3.03388585817E-01 2.57568308777E-01 2.17528164847E-01 1.85155039772E-01 1.62272514984E-01 1.50524542005E-01 1.51233336777E-01 1.65231756332E-01 1.92672508631E-01 2.32819556979E-01 2.83831030382E-01 3.42548147409E-01 4.04311068101E-01 4.62830414378E-01 5.10152127682E-01 5.36763197872E-01 5.31895587750E-01 4.84094161042E-01 3.82119020709E-01 2.16249755711E-01 -1.99573501235E-02 -3.27446676059E-01 -6.99036471652E-01 -1.11657678267E+00 -1.54828915884E+00 -1.94701210719E+00 -2.25057511147E+00 -2.38626897250E+00 -2.28248001700E+00 -1.89209599846E+00 -1.23501784300E+00 -4.65975294237E-01 -2.05111493367E-02 2.32624687291E-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 9 Number of nonzero Dij 1 1 3.51720509401E-01 1 2 2.97585146282E+00 2 2 -3.36055864914E+00 3 3 -3.11368412577E-01 3 4 2.06299096513E+00 4 4 -1.25142126232E+00 5 5 4.60865907079E+00 5 6 -6.86174110447E+00 6 6 1.01013079816E+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)) -5.67921113410E-01 Q_int 0.00000000000E+00 -1.96921223968E-11 -8.01206808579E-11 -1.83374969707E-10 -3.31628025338E-10 -5.27139713660E-10 -7.72259927422E-10 -1.06943189725E-09 -1.42119562041E-09 -1.83019141135E-09 -2.29916357832E-09 -2.83096423059E-09 -3.42855722055E-09 -4.09502222573E-09 -4.83355897538E-09 -5.64749162686E-09 -6.54027329691E-09 -7.51549075325E-09 -8.57686927225E-09 -9.72827766822E-09 -1.09737335005E-08 -1.23174084647E-08 -1.37636339737E-08 -1.53169069365E-08 -1.69818957401E-08 -1.87634464433E-08 -2.06665891878E-08 -2.26965448360E-08 -2.48587318425E-08 -2.71587733673E-08 -2.96025046394E-08 -3.21959805803E-08 -3.49454836944E-08 -3.78575322378E-08 -4.09388886741E-08 -4.41965684268E-08 -4.76378489403E-08 -5.12702790574E-08 -5.51016887278E-08 -5.91401990563E-08 -6.33942327036E-08 -6.78725246522E-08 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