Generated using Vanderbilt code, version 7 3 4 Author: Bernd Meyer Generation date: 10 2 2003 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 -1.26830366814 3P 3 1 4.00 10.00000000000 1.70000000000 -0.51514151413 0 Version Number S Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 6.00000000000 Z valence -20.17212041998 Total energy 25.00000 100.0000000 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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-4.65223432483E-04 -3.14211334057E-04 -1.40972152928E-04 5.67804849151E-05 2.81534617378E-04 5.35995664429E-04 8.23103405834E-04 1.14604972832E-03 1.50829754996E-03 1.91360159960E-03 2.36602898592E-03 2.86998274372E-03 3.43022533387E-03 4.05190422340E-03 4.74057845994E-03 5.50224680808E-03 6.34337720651E-03 7.27093736942E-03 8.29242715498E-03 9.41591185729E-03 1.06500567845E-02 1.20041632356E-02 1.34882052318E-02 1.51128672026E-02 1.68895826611E-02 1.88305729203E-02 2.09488865333E-02 2.32584383467E-02 2.57740480739E-02 2.85114786446E-02 3.14874720342E-02 3.47197843482E-02 3.82272172864E-02 4.20296470000E-02 4.61480480607E-02 5.06045124625E-02 5.54222621285E-02 6.06256539514E-02 6.62401750287E-02 7.22924287689E-02 7.88101063461E-02 8.58219462709E-02 9.33576753542E-02 1.01447932548E-01 1.10124170157E-01 1.19418532056E-01 1.29363703996E-01 1.39992734305E-01 1.51338820814E-01 1.63435060340E-01 1.76314157911E-01 1.90008090272E-01 2.04547721752E-01 2.19962365999E-01 2.36279291854E-01 2.53523167689E-01 2.71715441665E-01 2.90873652700E-01 3.11010672797E-01 3.32133871737E-01 3.54244212035E-01 3.77335262567E-01 4.01392143311E-01 4.26390392061E-01 4.52294769657E-01 4.79057998386E-01 5.06619455745E-01 5.34903824953E-01 5.63819730927E-01 5.93258371483E-01 6.23092183454E-01 6.53173563057E-01 6.83333691701E-01 7.13381503279E-01 7.43102854536E-01 7.72259953447E-01 8.00591123502E-01 8.27810973796E-01 8.53611073275E-01 8.77661216609E-01 8.99611388668E-01 9.19094540465E-01 9.35730283014E-01 9.49129622418E-01 9.58900838853E-01 9.64656622359E-01 9.66022542330E-01 9.62646927185E-01 9.54212171716E-01 9.40447467181E-01 9.21142864479E-01 8.96164523590E-01 8.65470881614E-01 8.29129373561E-01 7.87333171985E-01 7.40417265553E-01 6.88872979096E-01 6.33359840677E-01 5.74713449020E-01 5.13947753880E-01 4.52249917147E-01 3.90965681057E-01 3.31573003240E-01 2.75641587050E-01 2.24775977412E-01 1.80540062502E-01 1.44361303632E-01 1.17413790020E-01 1.00480497201E-01 9.37969368898E-02 9.68809651024E-02 1.08356890744E-01 1.25786450531E-01 1.45524649161E-01 1.62625049972E-01 1.70826590620E-01 1.62662146579E-01 1.29737029733E-01 6.32321982347E-02 -4.53100772650E-02 -2.02864340102E-01 -4.13426305670E-01 -6.76142108850E-01 -9.83128773530E-01 -1.31716806220E+00 -1.64964358873E+00 -1.93938451886E+00 -2.13352571603E+00 -2.17216034563E+00 -1.99953664218E+00 -1.58598156309E+00 -9.66613635515E-01 -3.07224605083E-01 2.80432489808E-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 2.82190985671E-01 1 2 2.52862106714E+00 2 2 -3.32757487188E+00 3 3 5.76012145194E-01 3 4 6.47436164999E-01 4 4 -2.32844534804E-01 5 5 6.26930408613E+00 5 6 -8.41232402336E+00 6 6 1.11971087672E+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)) -5.38585772821E-01 Q_int 0.00000000000E+00 -2.52323086155E-11 -1.02661851527E-10 -2.34965725583E-10 -4.24928329694E-10 -6.75445320906E-10 -9.89527711255E-10 -1.37030611033E-09 -1.82103511867E-09 -2.34509787723E-09 -2.94601077839E-09 -3.62742834423E-09 -4.39314827776E-09 -5.24711669335E-09 -6.19343353243E-09 -7.23635817106E-09 -8.38031522608E-09 -9.62990056667E-09 -1.09898875386E-08 -1.24652334084E-08 -1.40610860356E-08 -1.57827907805E-08 -1.76358976555E-08 -1.96261687297E-08 -2.17595857937E-08 -2.40423582957E-08 -2.64809315568E-08 -2.90819952760E-08 -3.18524923346E-08 -3.47996279110E-08 -3.79308789164E-08 -4.12540037615E-08 -4.47770524685E-08 -4.85083771372E-08 -5.24566427796E-08 -5.66308385355E-08 -6.10402892813E-08 -6.56946676472E-08 -7.06040064563E-08 -7.57787115993E-08 -8.12295753624E-08 -8.69677902212E-08 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