Generated using ld1 code Author: unknown Generation date: as well Info: Br LDA 4s2 4p5 Von-Barth-Car, l=2 local 1 The Pseudo was generated with a Scalar-Relativistic Calculation 0.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000 4P 0 1 5.00 0.00000000000 0.00000000000 0.00000000000 0 Version Number Br Element NC Norm - Conserving pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 7.00000000000 Z valence 0.00000000000 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 487 Number of points in mesh 2 2 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 5.00 5.23303968250E-04 5.36551471277E-04 5.50134336440E-04 5.64061053471E-04 5.78340327023E-04 5.92981082106E-04 6.07992469668E-04 6.23383872316E-04 6.39164910176E-04 6.55345446912E-04 6.71935595886E-04 6.88945726480E-04 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6.06490328383E-01 6.27186093349E-01 6.47990131180E-01 6.68830003154E-01 6.89624809057E-01 7.10284786612E-01 7.30710615167E-01 7.50793410242E-01 7.70414293025E-01 7.89444117447E-01 8.07743613391E-01 8.25163184465E-01 8.41543376768E-01 8.56715220431E-01 8.70500792678E-01 8.82714249854E-01 8.93163005541E-01 9.01649198546E-01 9.07971716700E-01 9.11928265044E-01 9.13318301410E-01 9.11945927819E-01 9.07623581935E-01 9.00175978522E-01 8.89444439251E-01 8.75291759237E-01 8.57607188970E-01 8.36311827201E-01 8.11363929547E-01 7.82764354600E-01 7.50561725988E-01 7.14857209583E-01 6.75808696013E-01 6.33633942943E-01 5.88612793813E-01 5.41087796538E-01 4.91463169805E-01 4.40201910359E-01 3.87820665573E-01 3.34882448173E-01 2.81987024255E-01 2.29759028599E-01 1.78834064876E-01 1.29843060475E-01 8.33953131781E-02 4.00608823196E-02 3.52969713975E-04 -3.52888609601E-02 -6.65137921572E-02 -9.30723285993E-02 -1.14825533482E-01 -1.31750261012E-01 -1.43939874316E-01 -1.51600181349E-01 -1.55040626982E-01 -1.54661024728E-01 -1.50934448333E-01 -1.44387177305E-01 -1.35576741611E-01 -1.25069357421E-01 -1.13417977172E-01 -1.01142215191E-01 -8.87112318090E-02 -7.65303986191E-02 -6.49323292116E-02 -5.41724785639E-02 -4.44291935342E-02 -3.58078002587E-02 -2.83480255145E-02 -2.20339029934E-02 -1.68051852841E-02 -1.25693110204E-02 -9.21303579531E-03 -6.61299284726E-03 -4.64464316861E-03 -3.18929509394E-03 -2.13908456332E-03 -1.40000110188E-03 -8.93192881065E-04 -5.54881627170E-04 -3.35264202053E-04 -1.96775253151E-04 -1.12043137950E-04 -6.18067742810E-05 -3.29834546714E-05 -1.70022471177E-05 -8.45228702562E-06 -4.04550948175E-06 -1.86097850516E-06 -8.21259465585E-07 -3.47020217325E-07 -1.40116965759E-07 -5.39479657100E-08 -1.97630742239E-08 -6.87281278388E-09 -2.26349020260E-09 -7.04218105590E-10 -2.06441415952E-10 -5.68694316512E-11 -1.46804306590E-11 -3.54085436161E-12 -7.95606308312E-13 -1.65998487624E-13 -3.20774535130E-14 -5.70670032030E-15 -9.30351299999E-16 -1.38600307231E-16 -2.05824970401E-17 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 2 Number of nonzero Dij 1 1 2.48415011446E+00 2 2 8.71941931318E+00 4S 0 2.00 Wavefunction 1.43809020000E-04 1.47449560000E-04 1.51182270000E-04 1.55009460000E-04 1.58933550000E-04 1.62956970000E-04 1.67082250000E-04 1.71311950000E-04 1.75648740000E-04 1.80095310000E-04 1.84654450000E-04 1.89329000000E-04 1.94121900000E-04 1.99036120000E-04 2.04074750000E-04 2.09240940000E-04 2.14537900000E-04 2.19968970000E-04 2.25537520000E-04 2.31247040000E-04 2.37101100000E-04 2.43103360000E-04 2.49257570000E-04 2.55567570000E-04 2.62037320000E-04 2.68670850000E-04 2.75472310000E-04 2.82445950000E-04 2.89596130000E-04 2.96927330000E-04 3.04444120000E-04 3.12151200000E-04 3.20053380000E-04 3.28155620000E-04 3.36462970000E-04 3.44980630000E-04 3.53713910000E-04 3.62668290000E-04 3.71849350000E-04 3.81262840000E-04 3.90914640000E-04 4.00810780000E-04 4.10957450000E-04 4.21360990000E-04 4.32027910000E-04 4.42964870000E-04 4.54178710000E-04 4.65676450000E-04 4.77465260000E-04 4.89552520000E-04 5.01945780000E-04 5.14652790000E-04 5.27681500000E-04 5.41040050000E-04 5.54736800000E-04 5.68780290000E-04 5.83179320000E-04 5.97942890000E-04 6.13080220000E-04 6.28600790000E-04 6.44514280000E-04 6.60830660000E-04 6.77560130000E-04 6.94713130000E-04 7.12300410000E-04 7.30332960000E-04 7.48822040000E-04 7.67779230000E-04 7.87216370000E-04 8.07145620000E-04 8.27579450000E-04 8.48530620000E-04 8.70012250000E-04 8.92037760000E-04 9.14620930000E-04 9.37775890000E-04 9.61517110000E-04 9.85859450000E-04 1.01081810000E-03 1.03640880000E-03 1.06264730000E-03 1.08955030000E-03 1.11713450000E-03 1.14541710000E-03 1.17441590000E-03 1.20414890000E-03 1.23463490000E-03 1.26589280000E-03 1.29794230000E-03 1.33080340000E-03 1.36449660000E-03 1.39904300000E-03 1.43446430000E-03 1.47078270000E-03 1.50802080000E-03 1.54620200000E-03 1.58535020000E-03 1.62548990000E-03 1.66664630000E-03 1.70884500000E-03 1.75211260000E-03 1.79647620000E-03 1.84196340000E-03 1.88860300000E-03 1.93642390000E-03 1.98545630000E-03 2.03573090000E-03 2.08727920000E-03 2.14013350000E-03 2.19432690000E-03 2.24989340000E-03 2.30686790000E-03 2.36528620000E-03 2.42518490000E-03 2.48660150000E-03 2.54957470000E-03 2.61414400000E-03 2.68034990000E-03 2.74823410000E-03 2.81783920000E-03 2.88920890000E-03 2.96238810000E-03 3.03742290000E-03 3.11436040000E-03 3.19324910000E-03 3.27413860000E-03 3.35707990000E-03 3.44212530000E-03 3.52932830000E-03 3.61874390000E-03 3.71042860000E-03 3.80444010000E-03 3.90083800000E-03 3.99968300000E-03 4.10103770000E-03 4.20496610000E-03 4.31153410000E-03 4.42080910000E-03 4.53286040000E-03 4.64775910000E-03 4.76557800000E-03 4.88639200000E-03 5.01027780000E-03 5.13731440000E-03 5.26758250000E-03 5.40116520000E-03 5.53814780000E-03 5.67861770000E-03 5.82266470000E-03 5.97038100000E-03 6.12186120000E-03 6.27720270000E-03 6.43650510000E-03 6.59987100000E-03 6.76740560000E-03 6.93921710000E-03 7.11541640000E-03 7.29611770000E-03 7.48143810000E-03 7.67149800000E-03 7.86642130000E-03 8.06633500000E-03 8.27136990000E-03 8.48166020000E-03 8.69734400000E-03 8.91856350000E-03 9.14546450000E-03 9.37819730000E-03 9.61691620000E-03 9.86178030000E-03 1.01129530000E-02 1.03706020000E-02 1.06349020000E-02 1.09060300000E-02 1.11841700000E-02 1.14695100000E-02 1.17622460000E-02 1.20625790000E-02 1.23707150000E-02 1.26868660000E-02 1.30112540000E-02 1.33441040000E-02 1.36856500000E-02 1.40361330000E-02 1.43958020000E-02 1.47649150000E-02 1.51437360000E-02 1.55325390000E-02 1.59316080000E-02 1.63412360000E-02 1.67617260000E-02 1.71933900000E-02 1.76365520000E-02 1.80915490000E-02 1.85587270000E-02 1.90384460000E-02 1.95310810000E-02 2.00370160000E-02 2.05566540000E-02 2.10904120000E-02 2.16387200000E-02 2.22020290000E-02 2.27808060000E-02 2.33755340000E-02 2.39867210000E-02 2.46148890000E-02 2.52605880000E-02 2.59243870000E-02 2.66068800000E-02 2.73086880000E-02 2.80304570000E-02 2.87728620000E-02 2.95366100000E-02 3.03224380000E-02 3.11311180000E-02 3.19634580000E-02 3.28203030000E-02 3.37025400000E-02 3.46110970000E-02 3.55469500000E-02 3.65111210000E-02 3.75046860000E-02 3.85287720000E-02 3.95845670000E-02 4.06733220000E-02 4.17963490000E-02 4.29550340000E-02 4.41508380000E-02 4.53852970000E-02 4.66600370000E-02 4.79767700000E-02 4.93373060000E-02 5.07435570000E-02 5.21975450000E-02 5.37014070000E-02 5.52574040000E-02 5.68679310000E-02 5.85355230000E-02 6.02628650000E-02 6.20528030000E-02 6.39083540000E-02 6.58327170000E-02 6.78292870000E-02 6.99016630000E-02 7.20536680000E-02 7.42893560000E-02 7.66130360000E-02 7.90292790000E-02 8.15429400000E-02 8.41591750000E-02 8.68834610000E-02 8.97216100000E-02 9.26797970000E-02 9.57645760000E-02 9.89829030000E-02 1.02342160000E-01 1.05850180000E-01 1.09515260000E-01 1.13346200000E-01 1.17352330000E-01 1.21543510000E-01 1.25930170000E-01 1.30523330000E-01 1.35334650000E-01 1.40376390000E-01 1.45661480000E-01 1.51203500000E-01 1.57016720000E-01 1.63116090000E-01 1.69517220000E-01 1.76236410000E-01 1.83290610000E-01 1.90697390000E-01 1.98474900000E-01 2.06641820000E-01 2.15217270000E-01 2.24220740000E-01 2.33671960000E-01 2.43590730000E-01 2.53996790000E-01 2.64909610000E-01 2.76348110000E-01 2.88330410000E-01 3.00873480000E-01 3.13992800000E-01 3.27701890000E-01 3.42011910000E-01 3.56931040000E-01 3.72463970000E-01 3.88611240000E-01 4.05368590000E-01 4.22726200000E-01 4.40667950000E-01 4.59170670000E-01 4.78203330000E-01 4.97726270000E-01 5.17690470000E-01 5.38036870000E-01 5.58695780000E-01 5.79586410000E-01 6.00616600000E-01 6.21682640000E-01 6.42669500000E-01 6.63451110000E-01 6.83891180000E-01 7.03844160000E-01 7.23156620000E-01 7.41669020000E-01 7.59217770000E-01 7.75637630000E-01 7.90764390000E-01 8.04437810000E-01 8.16504610000E-01 8.26821650000E-01 8.35258990000E-01 8.41702760000E-01 8.46057860000E-01 8.48250210000E-01 8.48228540000E-01 8.45965670000E-01 8.41459120000E-01 8.34731100000E-01 8.25827920000E-01 8.14818730000E-01 8.01793730000E-01 7.86861960000E-01 7.70148680000E-01 7.51792630000E-01 7.31943040000E-01 7.10756750000E-01 6.88395380000E-01 6.65022740000E-01 6.40802470000E-01 6.15895990000E-01 5.90460780000E-01 5.64648930000E-01 5.38606080000E-01 5.12470550000E-01 4.86372710000E-01 4.60434560000E-01 4.34769420000E-01 4.09481790000E-01 3.84667240000E-01 3.60412350000E-01 3.36794780000E-01 3.13883300000E-01 2.91737890000E-01 2.70409890000E-01 2.49942160000E-01 2.30369300000E-01 2.11717940000E-01 1.94006990000E-01 1.77248010000E-01 1.61445590000E-01 1.46597760000E-01 1.32696460000E-01 1.19727980000E-01 1.07673480000E-01 9.65095140000E-02 8.62085510000E-02 7.67394970000E-02 6.80682460000E-02 6.01582040000E-02 5.29708060000E-02 4.64660260000E-02 4.06028540000E-02 3.53397610000E-02 3.06351260000E-02 2.64476310000E-02 2.27366250000E-02 1.94624490000E-02 1.65867120000E-02 1.40725440000E-02 1.18847900000E-02 9.99017210000E-03 8.35741530000E-03 6.95732640000E-03 5.76284370000E-03 4.74905140000E-03 3.89316440000E-03 3.17448650000E-03 2.57434510000E-03 2.07600770000E-03 1.66458110000E-03 1.32690030000E-03 1.05140700000E-03 8.28024240000E-04 6.48027840000E-04 5.03917870000E-04 3.89293060000E-04 2.98729370000E-04 2.27664430000E-04 1.72289250000E-04 1.29447800000E-04 9.65451300000E-05 7.14642450000E-05 5.24917910000E-05 3.82522730000E-05 2.76505120000E-05 1.98218220000E-05 1.40893280000E-05 9.92778550000E-06 6.93323650000E-06 4.79780870000E-06 3.28907520000E-06 2.23308480000E-06 1.50118450000E-06 9.99034340000E-07 6.58028500000E-07 4.28857270000E-07 2.76482420000E-07 1.76274190000E-07 1.11109990000E-07 6.92203820000E-08 4.26090190000E-08 2.59073120000E-08 1.55546260000E-08 9.21876280000E-09 5.39159500000E-09 3.11060790000E-09 1.76971920000E-09 9.92517370000E-10 5.48509760000E-10 2.98590950000E-10 1.60038160000E-10 8.44186040000E-11 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 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 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 4P 1 5.00 Wavefunction 1.58893870000E-07 1.67040530000E-07 1.75604880000E-07 1.84608330000E-07 1.94073410000E-07 2.04023770000E-07 2.14484290000E-07 2.25481140000E-07 2.37041800000E-07 2.49195200000E-07 2.61971710000E-07 2.75403290000E-07 2.89523520000E-07 3.04367710000E-07 3.19972980000E-07 3.36378350000E-07 3.53624840000E-07 3.71755580000E-07 3.90815890000E-07 4.10853460000E-07 4.31918370000E-07 4.54063300000E-07 4.77343630000E-07 5.01817560000E-07 5.27546310000E-07 5.54594190000E-07 5.83028850000E-07 6.12921380000E-07 6.44346540000E-07 6.77382900000E-07 7.12113070000E-07 7.48623890000E-07 7.87006670000E-07 8.27357370000E-07 8.69776900000E-07 9.14371320000E-07 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