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 -1.27558813062 3P 3 1 4.00 10.00000000000 1.70000000000 -0.52217772393 0 Version Number S Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ B88 P86 BP Exchange-Correlation functional 6.00000000000 Z valence -20.22848473142 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 3.17517525708E-05 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6.96193367745E-04 9.01969523208E-04 1.13233926802E-03 1.38967220984E-03 1.67654099442E-03 1.99573670703E-03 2.35028551786E-03 2.74346647947E-03 3.17883001126E-03 3.66021845669E-03 4.19178646409E-03 4.77802396208E-03 5.42377957171E-03 6.13428552651E-03 6.91518398222E-03 7.77255460677E-03 8.71294338650E-03 9.74339287222E-03 1.08714737517E-02 1.21053174538E-02 1.34536501478E-02 1.49258277515E-02 1.65318718616E-02 1.82825067016E-02 2.01891965456E-02 2.22641836904E-02 2.45205265560E-02 2.69721379101E-02 2.96338219050E-02 3.25213114536E-02 3.56513025115E-02 3.90414880466E-02 4.27105879439E-02 4.66783764178E-02 5.09657046713E-02 5.55945181221E-02 6.05878679226E-02 6.59699137340E-02 7.17659185321E-02 7.80022320008E-02 8.47062620642E-02 9.19064318136E-02 9.96321203674E-02 1.07913584914E-01 1.16781861618E-01 1.26268642796E-01 1.36406127076E-01 1.47226839810E-01 1.58763420436E-01 1.71048372430E-01 1.84113773477E-01 1.97990941114E-01 2.12710049880E-01 2.28299696539E-01 2.44786408975E-01 2.62194094826E-01 2.80543426622E-01 2.99851158727E-01 3.20129376021E-01 3.41384666700E-01 3.63617225318E-01 3.86819876466E-01 4.10977029359E-01 4.36063557016E-01 4.62043612505E-01 4.88869381662E-01 5.16479789847E-01 5.44799166663E-01 5.73735896507E-01 6.03181064138E-01 6.33007134047E-01 6.63066684137E-01 6.93191242838E-01 7.23190264994E-01 7.52850309664E-01 7.81934469588E-01 8.10182134578E-01 8.37309153064E-01 8.63008491515E-01 8.86951476966E-01 9.08789729242E-01 9.28157893015E-01 9.44677275328E-01 9.57960511812E-01 9.67617360356E-01 9.73261737164E-01 9.74520068922E-01 9.71041039466E-01 9.62506746478E-01 9.48645267832E-01 9.29244546090E-01 9.04167452504E-01 8.73367764009E-01 8.36906697689E-01 7.94969476047E-01 7.47881256885E-01 6.96121543595E-01 6.40336001791E-01 5.81344354456E-01 5.20142795379E-01 4.57899115936E-01 3.95938502605E-01 3.35717798127E-01 2.78785888809E-01 2.26727919114E-01 1.81091202419E-01 1.43291169635E-01 1.14496454882E-01 9.54934839587E-02 8.65327053697E-02 8.71611448939E-02 9.60492873856E-02 1.10824645412E-01 1.27929724525E-01 1.42528587735E-01 1.48493596722E-01 1.38511940552E-01 1.04359421531E-01 3.73954500586E-02 -7.06638442567E-02 -2.26641428778E-01 -4.34427090568E-01 -6.93135759132E-01 -9.94961842477E-01 -1.32290922575E+00 -1.64876174292E+00 -1.93194844751E+00 -2.12039861289E+00 -2.15513885756E+00 -1.98134789384E+00 -1.56999742859E+00 -9.56062795909E-01 -3.03561572623E-01 2.76441705557E-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 2.86097917577E-01 1 2 2.52513164454E+00 2 2 -3.31067395323E+00 3 3 6.15090252696E-01 3 4 6.10996492412E-01 4 4 -1.83901714711E-01 5 5 6.40522002109E+00 5 6 -8.54034424911E+00 6 6 1.12982894239E+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)) -5.38498819897E-01 Q_int 0.00000000000E+00 -2.54643923167E-11 -1.03606122733E-10 -2.37126911706E-10 -4.28836768710E-10 -6.81657984689E-10 -9.98629266601E-10 -1.38291001900E-09 -1.83778477784E-09 -2.36666780179E-09 -2.97310782659E-09 -3.66079298814E-09 -4.43355592028E-09 -5.29537903324E-09 -6.25039997920E-09 -7.30291731145E-09 -8.45739634391E-09 -9.71847521799E-09 -1.10909711841E-08 -1.25798871051E-08 -1.41904181899E-08 -1.59279589646E-08 -1.77981104902E-08 -1.98066878344E-08 -2.19597278076E-08 -2.42634969718E-08 -2.67244999312E-08 -2.93494879159E-08 -3.21454676669E-08 -3.51197106351E-08 -3.82797625030E-08 -4.16334530425E-08 -4.51889063187E-08 -4.89545512529E-08 -5.29391325570E-08 -5.71517220515E-08 -6.16017303818E-08 -6.62989191459E-08 -7.12534134472E-08 -7.64757148886E-08 -8.19767150223E-08 -8.77677092708E-08 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