Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 4 15 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.40000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.50000000000 -1.49356423900 4P 4 1 5.00 0.00000000000 1.50000000000 -0.58851920300 0 Version Number Br Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 7.00000000000 Z valence -46.40172160940 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 879 Number of points in mesh 2 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 5.00 0.00000000000E+00 1.21059454514E-06 2.44188251451E-06 3.69421763331E-06 4.96795967320E-06 6.26347455560E-06 7.58113445688E-06 8.92131791523E-06 1.02844099394E-05 1.16708021194E-05 1.30808927389E-05 1.45150868895E-05 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2.08337855262E-02 2.17952404334E-02 2.27960505260E-02 2.38373523160E-02 2.49202656190E-02 2.60458864986E-02 2.72152795659E-02 2.84294692854E-02 2.96894303325E-02 3.09960769447E-02 3.23502510635E-02 3.37527092960E-02 3.52041085433E-02 3.67049901273E-02 3.82557624754E-02 3.98566820356E-02 4.15078324616E-02 4.32091018594E-02 4.49601579920E-02 4.67604212455E-02 4.86090353700E-02 5.05048355656E-02 5.24463140930E-02 5.44315829854E-02 5.64583339109E-02 5.85237947702E-02 6.06246833087E-02 6.27571570375E-02 6.49167598803E-02 6.70983649617E-02 6.92961138292E-02 7.15033516205E-02 7.37125584097E-02 7.59152767415E-02 7.81020348264E-02 8.02622663921E-02 8.23842262077E-02 8.44549024282E-02 8.64599254364E-02 8.83834735814E-02 9.02081766982E-02 9.19150173931E-02 9.34832313660E-02 9.48902072998E-02 9.61113877809E-02 9.71201720974E-02 9.78878231682E-02 9.83833796670E-02 9.85735763915E-02 9.84227746644E-02 9.78929062457E-02 9.69434340452E-02 9.55313333272E-02 9.36110982538E-02 9.11347785147E-02 8.80520518896E-02 8.43103393937E-02 7.98549695298E-02 7.46294008888E-02 6.85755104360E-02 6.16339586625E-02 5.37446415033E-02 4.48472407531E-02 3.48818860700E-02 2.37899413041E-02 1.15149300423E-02 -1.99638458553E-03 -1.67927509419E-02 -3.29169934249E-02 -5.04043759576E-02 -6.92807475048E-02 -8.95604553341E-02 -1.11244012192E-01 -1.34315506106E-01 -1.58739744545E-01 -1.84459128791E-01 -2.11390259912E-01 -2.39420285309E-01 -2.68403002650E-01 -2.98154750785E-01 -3.28450129100E-01 -3.59017604700E-01 -3.89535085452E-01 -4.19625560504E-01 -4.48852937095E-01 -4.76718233580E-01 -5.02656324754E-01 -5.26033476061E-01 -5.46145949856E-01 -5.62220015360E-01 -5.73413753218E-01 -5.78821100574E-01 -5.77478651320E-01 -5.68375788306E-01 -5.50468795449E-01 -5.22699663426E-01 -4.84020369389E-01 -4.33423469786E-01 -3.69979900965E-01 -2.92884919911E-01 -2.01513150130E-01 -9.54837036583E-02 2.52636497948E-02 1.60380328004E-01 3.09007887646E-01 4.69663225392E-01 6.40109205833E-01 8.17209895697E-01 9.96769518324E-01 1.17335403946E+00 1.34009389086E+00 1.48846559471E+00 1.60804883070E+00 1.68625354945E+00 1.70800881087E+00 1.65112052663E+00 1.58899612536E+00 1.52159670939E+00 1.44978432987E+00 1.37450297128E+00 1.29673259182E+00 1.21743857609E+00 1.13749476151E+00 1.05760983657E+00 9.78225651503E-01 8.99437070477E-01 8.20897386855E-01 7.41785585708E-01 6.60805376130E-01 5.76331256215E-01 4.86696778688E-01 3.90801879428E-01 2.89093014236E-01 1.85205880922E-01 8.83406122760E-02 1.78319706473E-02 -7.25893309422E-04 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 -5.26738205161E+00 1 2 -4.38522327769E+00 2 2 -1.11007822692E+01 3 3 -1.61671018101E+01 3 4 1.06653142367E+01 4 4 -1.64716672963E+01 5 5 -3.19838939059E+00 5 6 9.26965693305E-02 6 6 -1.10997187056E+00 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)) -7.67918370614E-01 Q_int 0.00000000000E+00 -1.16512110623E-11 -4.74048934016E-11 -1.08497216918E-10 -1.96213899059E-10 -3.11892031565E-10 -4.56921972224E-10 -6.32749303910E-10 -8.40876863259E-10 -1.08286684143E-09 -1.36034295945E-09 -1.67499272078E-09 -2.02856974379E-09 -2.42289617689E-09 -2.85986519935E-09 -3.34144361059E-09 -3.86967451121E-09 -4.44668007889E-09 -5.07466444249E-09 -5.75591665770E-09 -6.49281378798E-09 -7.28782409421E-09 -8.14351033708E-09 -9.06253319593E-09 -1.00476548083E-08 -1.11017424344E-08 -1.22277722504E-08 -1.34288332760E-08 -1.47081314396E-08 -1.60689937875E-08 -1.75148728405E-08 -1.90493511040E-08 -2.06761457375E-08 -2.23991133867E-08 -2.42222551873E-08 -2.61497219433E-08 -2.81858194877E-08 -3.03350142315E-08 -3.26019389074E-08 -3.49913985152E-08 -3.75083764756E-08 -4.01580410000E-08 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