Generated using Vanderbilt code, version 7 3 2 Author: unknown Generation date: 11 10 2000 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3D 3 2 10.00 10.00000000000 2.20000000000 -2.16032623200 4S 4 0 2.00 10.00000000000 2.20000000000 -0.86760711100 4P 4 1 2.00 10.00000000000 1.80000000000 -0.28963898300 0 Version Number Ge Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 14.00000000000 Z valence -209.46297969000 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 873 Number of points in mesh 3 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3D 2 10.00 4S 0 2.00 4P 1 2.00 0.00000000000E+00 1.32408778375E-06 2.67080900025E-06 4.04055053644E-06 5.43370589256E-06 6.85067529519E-06 8.29186581221E-06 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-7.66739749714E-01 -7.31816100878E-01 -6.92255942764E-01 -6.47915538515E-01 -5.98677875495E-01 -5.44457974731E-01 -4.85208668075E-01 -4.20926834702E-01 -3.51660085139E-01 -2.77513863597E-01 -1.98658927078E-01 -1.15339143039E-01 -2.78795225850E-02 6.33056118828E-02 1.57704461199E-01 2.54699747441E-01 3.53561081912E-01 4.53437944047E-01 5.53353567801E-01 6.52200078298E-01 7.48735288991E-01 8.41581628984E-01 9.29227750585E-01 1.01003344096E+00 1.08223855610E+00 1.14397678402E+00 1.19329515332E+00 1.22818030851E+00 1.24659269844E+00 1.24650995297E+00 1.22598086791E+00 1.18319158780E+00 1.11654576567E+00 1.02476072702E+00 9.06981970178E-01 7.62918764166E-01 5.93552879767E-01 4.25186110107E-01 2.67413880018E-01 1.32768719816E-01 3.70666591375E-02 2.52726248598E-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 9 Number of nonzero Dij 1 1 4.03125197192E-01 1 2 1.66602669759E+00 2 2 -1.88084489409E+00 3 3 3.04332269374E-01 3 4 2.04745215960E+00 4 4 -1.12933591788E+00 5 5 2.29280929734E+02 5 6 -2.67843427086E+02 6 6 3.12798367514E+02 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.00000000000E+00 2 1.00000000000E+00 3 1.00000000000E+00 4 1.00000000000E+00 5 1.00000000000E+00 1 1 0 i j (l(j)) -5.63049286728E-01 Q_int 0.00000000000E+00 1.68395310865E-12 6.85144378335E-12 1.56811360368E-11 2.83588550022E-11 4.50778509531E-11 6.60390727191E-11 9.14514508254E-11 1.21532190699E-10 1.56507076289E-10 1.96610784473E-10 2.42087210619E-10 2.93189805696E-10 3.50181925339E-10 4.13337191285E-10 4.82939865609E-10 5.59285238210E-10 6.42680028016E-10 7.33442798368E-10 8.31904387105E-10 9.38408351839E-10 1.05331143096E-09 1.17698402094E-09 1.30981067043E-09 1.45219059186E-09 1.60453819105E-09 1.76728361545E-09 1.94087332180E-09 2.12577066369E-09 2.32245649983E-09 2.53142982382E-09 2.75320841594E-09 2.98832951797E-09 3.23735053171E-09 3.50084974205E-09 3.77942706545E-09 4.07370482470E-09 4.38432855094E-09 4.71196781376E-09 5.05731708049E-09 5.42109660560E-09 5.80405335136E-09 6.20696194067E-09 6.63062564342E-09 7.07587739731E-09 7.54358086447E-09 8.03463152514E-09 8.54995780953E-09 9.09052226944E-09 9.65732279074E-09 1.02513938484E-08 1.08738078053E-08 1.15256762567E-08 1.22081514211E-08 1.29224275807E-08 1.36697425713E-08 1.44513793247E-08 1.52686674648E-08 1.61229849597E-08 1.70157598310E-08 1.79484719233E-08 1.89226547351E-08 1.99398973137E-08 2.10018462163E-08 2.21102075391E-08 2.32667490179E-08 2.44733022010E-08 2.57317646985E-08 2.70441025102E-08 2.84123524334E-08 2.98386245562E-08 3.13251048364E-08 3.28740577708E-08 3.44878291573E-08 3.61688489530E-08 3.79196342324E-08 3.97427922475E-08 4.16410235954E-08 4.36171254954E-08 4.56739951807E-08 4.78146334075E-08 5.00421480862E-08 5.23597580395E-08 5.47707968905E-08 5.72787170857E-08 5.98870940588E-08 6.25996305383E-08 6.54201610055E-08 6.83526563062E-08 7.14012284244E-08 7.45701354197E-08 7.78637865383E-08 8.12867474994E-08 8.48437459668E-08 8.85396772097E-08 9.23796099596E-08 9.63687924716E-08 1.00512658795E-07 1.04816835261E-07 1.09287147200E-07 1.13929625882E-07 1.18750515710E-07 1.23756281653E-07 1.28953616943E-07 1.34349451035E-07 1.39950957847E-07 1.45765564279E-07 1.51800959036E-07 1.58065101749E-07 1.64566232418E-07 1.71312881178E-07 1.78313878407E-07 1.85578365180E-07 1.93115804089E-07 2.00935990436E-07 2.09049063815E-07 2.17465520095E-07 2.26196223813E-07 2.35252421007E-07 2.44645752480E-07 2.54388267535E-07 2.64492438182E-07 2.74971173829E-07 2.85837836493E-07 2.97106256533E-07 3.08790748925E-07 3.20906130102E-07 3.33467735380E-07 3.46491436982E-07 3.59993662689E-07 3.73991415133E-07 3.88502291764E-07 4.03544505497E-07 4.19136906085E-07 4.35299002226E-07 4.52050984428E-07 4.69413748680E-07 4.87408920925E-07 5.06058882393E-07 5.25386795800E-07 5.45416632459E-07 5.66173200326E-07 5.87682173012E-07 6.09970119809E-07 6.33064536740E-07 6.56993878691E-07 6.81787592651E-07 7.07476152102E-07 7.34091092593E-07 7.61665048552E-07 7.90231791360E-07 8.19826268746E-07 8.50484645544E-07 8.82244345855E-07 9.15144096664E-07 9.49223972971E-07 9.84525444473E-07 1.02109142386E-06 1.05896631679E-06 1.09819607356E-06 1.13882824259E-06 1.18091202577E-06 1.22449833566E-06 1.26963985470E-06 1.31639109647E-06 1.36480846909E-06 1.41495034069E-06 1.46687710732E-06 1.52065126305E-06 1.57633747256E-06 1.63400264623E-06 1.69371601781E-06 1.75554922478E-06 1.81957639145E-06 1.88587421499E-06 1.95452205438E-06 2.02560202242E-06 2.09919908095E-06 2.17540113933E-06 2.25429915633E-06 2.33598724553E-06 2.42056278434E-06 2.50812652678E-06 2.59878272019E-06 2.69263922591E-06 2.78980764414E-06 2.89040344312E-06 2.99454609273E-06 3.10235920272E-06 3.21397066570E-06 3.32951280502E-06 3.44912252784E-06 3.57294148333E-06 3.70111622646E-06 3.83379838733E-06 3.97114484642E-06 4.11331791574E-06 4.26048552640E-06 4.41282142247E-06 4.57050536162E-06 4.73372332260E-06 4.90266771993E-06 5.07753762590E-06 5.25853900026E-06 5.44588492778E-06 5.63979586405E-06 5.84049988962E-06 6.04823297296E-06 6.26323924248E-06 6.48577126782E-06 6.71609035085E-06 6.95446682673E-06 7.20118037519E-06 7.45652034261E-06 7.72078607513E-06 7.99428726318E-06 8.27734429784E-06 8.57028863951E-06 8.87346319912E-06 9.18722273248E-06 9.51193424820E-06 9.84797742952E-06 1.01957450707E-05 1.05556435281E-05 1.09280931874E-05 1.13135289459E-05 1.17124007121E-05 1.21251739220E-05 1.25523300731E-05 1.29943672772E-05 1.34518008311E-05 1.39251638077E-05 1.44150076673E-05 1.49219028891E-05 1.54464396248E-05 1.59892283750E-05 1.65509006872E-05 1.71321098795E-05 1.77335317877E-05 1.83558655383E-05 1.89998343479E-05 1.96661863499E-05 2.03556954492E-05 2.10691622060E-05 2.18074147501E-05 2.25713097258E-05 2.33617332691E-05 2.41796020185E-05 2.50258641594E-05 2.59015005046E-05 2.68075256115E-05 2.77449889365E-05 2.87149760295E-05 2.97186097681E-05 3.07570516338E-05 3.18315030318E-05 3.29432066549E-05 3.40934478936E-05 3.52835562940E-05 3.65149070647E-05 3.77889226349E-05 3.91070742642E-05 4.04708837073E-05 4.18819249345E-05 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