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 1.60000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 1.65000000000 -2.79702009800 3P 3 1 6.00 0.00000000000 1.65000000000 -1.59482305900 4S 4 0 0.50 0.00000000000 1.65000000000 -0.32556321000 4P 4 1 0.00 0.00000000000 1.65000000000 -0.18114677900 0 Version Number K Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 9.00000000000 Z valence -56.75353054860 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 841 Number of points in mesh 4 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 4S 0 0.50 4P 1 0.00 0.00000000000E+00 3.01160586119E-09 6.09945088773E-09 9.26546508328E-09 1.25116273098E-08 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-5.45356063272E-12 -5.24454040018E-12 -5.00248798275E-12 -4.72540297129E-12 -4.41030729773E-12 -4.05221254616E-12 -3.64979305144E-12 -3.19664832609E-12 -2.69018354974E-12 -2.12541347952E-12 -1.49604467158E-12 -7.98543123436E-13 -2.50945109822E-14 8.28982455617E-13 1.77113767536E-12 2.81001192465E-12 3.95131168126E-12 5.20606312938E-12 6.58195286049E-12 8.08887622458E-12 9.74024407865E-12 1.15440457260E-11 1.35165725709E-11 1.56688664555E-11 1.80165599365E-11 2.05770817361E-11 2.33641939885E-11 2.64007286218E-11 2.97030249475E-11 3.32941403291E-11 3.71987193505E-11 4.14386420441E-11 4.60450834862E-11 5.10438068444E-11 5.64670168282E-11 6.23518341827E-11 6.87298230853E-11 7.56455694940E-11 8.31381563329E-11 9.12548288953E-11 1.00046553203E-10 1.09564025303E-10 1.19868652148E-10 1.31019062322E-10 1.43084371633E-10 1.56135863273E-10 1.70255268202E-10 1.85520498049E-10 2.02027467016E-10 2.19872150363E-10 2.39157850669E-10 2.60005462638E-10 2.82528491706E-10 3.06865766682E-10 3.33156981586E-10 3.61555112606E-10 3.92231680857E-10 4.25357320212E-10 4.61129502886E-10 4.99755340820E-10 5.41456293586E-10 5.86480789016E-10 6.35079205840E-10 6.87539231518E-10 7.44161237521E-10 8.05268398717E-10 8.71221398210E-10 9.42387471729E-10 1.01918200005E-09 1.10204594349E-09 1.19144642541E-09 1.28791037836E-09 1.39197204108E-09 1.50423818700E-09 1.62534419840E-09 1.75598141445E-09 1.89690314712E-09 2.04889930898E-09 2.21284407209E-09 2.38966972184E-09 2.58037678571E-09 2.78606355892E-09 3.00788094155E-09 3.24709991646E-09 3.50507920441E-09 3.78327303040E-09 4.08327852004E-09 4.40677533179E-09 4.75561180478E-09 5.13175882843E-09 5.53734412620E-09 5.97468210190E-09 6.44622255663E-09 6.95465332269E-09 7.50284526333E-09 8.09389216925E-09 8.73115769767E-09 9.41821936305E-09 1.01589761458E-08 1.09576115978E-08 1.18186298587E-08 1.27469178823E-08 1.37476889931E-08 1.48266150433E-08 1.59897802593E-08 1.72437536035E-08 1.85956054473E-08 2.00529875841E-08 2.16240910962E-08 2.33178051645E-08 2.51436760686E-08 2.71119938307E-08 2.92338921796E-08 3.15212921673E-08 3.39871263081E-08 3.66452856362E-08 3.95107443465E-08 4.25996960368E-08 4.59295044716E-08 4.95189628995E-08 5.33883028500E-08 5.75593103367E-08 6.20555303740E-08 6.69022516385E-08 7.21268081476E-08 7.77586349194E-08 8.38294429533E-08 9.03734708572E-08 9.74275401975E-08 1.05031402055E-07 1.13227894812E-07 1.22063161780E-07 1.31587008755E-07 1.41853020023E-07 1.52919041613E-07 1.64847388241E-07 1.77705210251E-07 1.91564968895E-07 2.06504632940E-07 2.22608371212E-07 2.39966848871E-07 2.58677770982E-07 2.78846555781E-07 3.00586676958E-07 3.24020563631E-07 3.49280158618E-07 3.76507620279E-07 4.05856305459E-07 4.37491343613E-07 4.71590860142E-07 5.08346817087E-07 5.47966065558E-07 5.90671720030E-07 6.36704051199E-07 6.86322224282E-07 7.39805524871E-07 7.97454934685E-07 8.59595040492E-07 9.26575449981E-07 9.98773247343E-07 1.07659473422E-06 1.16047787338E-06 1.25089485922E-06 1.34835441011E-06 1.45340509929E-06 1.56663811099E-06 1.68869062196E-06 1.82024962465E-06 1.96205528081E-06 2.11490571641E-06 2.27966101834E-06 2.45724823499E-06 2.64866683235E-06 2.85499373119E-06 3.07738999550E-06 3.31710704129E-06 3.57549355972E-06 3.85400359102E-06 4.15420394985E-06 4.47778378472E-06 4.82656365569E-06 5.20250574923E-06 5.60772531614E-06 6.04450184378E-06 6.51529272081E-06 7.02274635195E-06 7.56971741865E-06 8.15928294588E-06 8.79475919795E-06 9.47972084764E-06 1.02180207358E-05 1.10138114894E-05 1.18715693180E-05 1.27961182186E-05 1.37926582644E-05 1.48667938511E-05 1.60245655922E-05 1.72724844985E-05 1.86175676638E-05 2.00673787820E-05 2.16300697976E-05 2.33144268926E-05 2.51299202601E-05 2.70867561676E-05 2.91959354819E-05 3.14693146097E-05 3.39196720729E-05 3.65607807459E-05 3.94074840384E-05 4.24757802816E-05 4.57829116945E-05 4.93474609728E-05 5.31894563072E-05 5.73304819483E-05 6.17938008981E-05 6.66044839774E-05 7.17895504736E-05 7.73781198791E-05 8.34015735559E-05 8.98937317689E-05 9.68910418212E-05 1.04432781739E-04 1.12561280914E-04 1.21322154289E-04 1.30764559761E-04 1.40941470333E-04 1.51909970682E-04 1.63731575868E-04 1.76472572439E-04 1.90204389876E-04 2.05003996973E-04 2.20954330128E-04 2.38144755776E-04 2.56671565147E-04 2.76638511033E-04 2.98157382661E-04 3.21348625703E-04 3.46342010957E-04 3.73277350920E-04 4.02305275938E-04 4.33588065202E-04 4.67300543772E-04 5.03631048006E-04 5.42782461405E-04 5.84973335113E-04 6.30439087536E-04 6.79433298254E-04 7.32229100833E-04 7.89120676283E-04 8.50424866358E-04 9.16482902496E-04 9.87662267158E-04 1.06435869784E-03 1.14699833393E-03 1.23604003460E-03 1.33197786018E-03 1.43534374436E-03 1.54671036482E-03 1.66669422027E-03 1.79595894672E-03 1.93521886613E-03 2.08524280373E-03 2.24685818396E-03 2.42095541932E-03 2.60849262964E-03 2.81050069205E-03 3.02808866239E-03 3.26244958479E-03 3.51486671139E-03 3.78672017493E-03 4.07949412210E-03 4.39478435514E-03 4.73430650879E-03 5.09990478551E-03 5.49356130731E-03 5.91740609405E-03 6.37372772575E-03 6.86498472208E-03 7.39381767280E-03 7.96306217857E-03 8.57576262530E-03 9.23518684931E-03 9.94484173795E-03 1.07084897939E-02 1.15301667397E-02 1.24142001709E-02 1.33652293246E-02 1.43882260026E-02 1.54885166680E-02 1.66718057846E-02 1.79442003932E-02 1.93122359724E-02 2.07829035994E-02 2.23636783932E-02 2.40625492832E-02 2.58880500308E-02 2.78492915118E-02 2.99559951873E-02 3.22185276746E-02 3.46479363500E-02 3.72559857989E-02 4.00551949691E-02 4.30588748102E-02 4.62811660911E-02 4.97370771280E-02 5.34425209616E-02 5.74143515511E-02 6.16703984081E-02 6.62294989830E-02 7.11115280595E-02 7.63374231957E-02 8.19292051632E-02 8.79099921558E-02 9.43040062825E-02 1.01136570763E-01 1.08434095856E-01 1.16224051382E-01 1.24534923355E-01 1.33396151863E-01 1.42838047045E-01 1.52891679457E-01 1.63588740786E-01 1.74961370278E-01 1.87041941678E-01 1.99862804976E-01 2.13455976428E-01 2.27852769778E-01 2.43083360777E-01 2.59176276277E-01 2.76157798498E-01 2.94051274043E-01 3.12876316563E-01 3.32647891098E-01 3.53375267318E-01 3.75060828365E-01 3.97698721309E-01 4.21273335074E-01 4.45757591631E-01 4.71111036600E-01 4.97277716482E-01 5.24183831114E-01 5.51735152652E-01 5.79814205814E-01 6.08277209067E-01 6.36950783267E-01 6.65628442684E-01 6.94066894964E-01 7.21982190650E-01 7.49045780961E-01 7.74880564948E-01 7.99057034354E-01 8.21089658110E-01 8.40433688483E-01 8.56482618884E-01 8.68566580312E-01 8.75952029554E-01 8.77843159389E-01 8.73385548730E-01 8.61672669364E-01 8.41755975404E-01 8.12659419034E-01 7.73399359922E-01 7.23010959000E-01 6.60582262506E-01 5.85297277047E-01 4.96489390755E-01 3.93706485995E-01 2.76788975745E-01 1.45961729644E-01 1.94036802932E-03 -1.53948403151E-01 -3.19633987295E-01 -4.92160042792E-01 -6.67539669301E-01 -8.40617490910E-01 -1.00495371599E+00 -1.15275238928E+00 -1.27486569037E+00 -1.36091903428E+00 -1.39937991666E+00 -1.38899925950E+00 -1.32244335239E+00 -1.19466136921E+00 -1.00535333920E+00 -7.62331384495E-01 -4.86497111075E-01 -2.18373864244E-01 -3.33639051722E-02 2.45294321339E-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 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 9.96581776793E-01 1 2 -4.05731159281E-01 2 2 -3.85113558762E-01 3 3 1.03058422870E+01 3 4 1.20749669759E+01 4 4 1.49504988517E+01 5 5 1.62145000888E+02 5 6 1.74550020548E+02 6 6 1.87933564354E+02 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.50000000000E+00 2 1.50000000000E+00 3 1.50000000000E+00 4 1.50000000000E+00 5 1.50000000000E+00 1 1 0 i j (l(j)) -4.01939265962E-01 Q_int 0.00000000000E+00 -3.89568530830E-17 -1.59797167763E-16 -3.68741525167E-16 -6.72380637870E-16 -1.07769562296E-15 -1.59207934732E-15 -2.22335890100E-15 -2.97981925720E-15 -3.87022818084E-15 -4.90386245035E-15 -6.09053546114E-15 -7.44062628239E-15 -8.96511024275E-15 -1.06755911242E-14 -1.25843350479E-14 -1.47043061387E-14 -1.70492040628E-14 -1.96335035329E-14 -2.24724958850E-14 -2.55823328332E-14 -2.89800725160E-14 -3.26837279515E-14 -3.67123180281E-14 -4.10859211606E-14 -4.58257317495E-14 -5.09541195905E-14 -5.64946923841E-14 -6.24723615075E-14 -6.89134112174E-14 -7.58455714600E-14 -8.32980944757E-14 -9.13018353944E-14 -9.98893370271E-14 -1.09094919071E-13 -1.18954771957E-13 -1.29507055574E-13 -1.40792003137E-13 -1.52852030436E-13 -1.65731850779E-13 -1.79478595896E-13 -1.94141943118E-13 -2.09774249166E-13 -2.26430690873E-13 -2.44169413214E-13 -2.63051685006E-13 -2.83142062686E-13 -3.04508562571E-13 -3.27222842048E-13 -3.51360390152E-13 -3.77000728006E-13 -4.04227619650E-13 -4.33129293769E-13 -4.63798676910E-13 -4.96333638754E-13 -5.30837250082E-13 -5.67418054077E-13 -6.06190351658E-13 -6.47274501559E-13 -6.90797235920E-13 -7.36891992187E-13 -7.85699262150E-13 -8.37366959021E-13 -8.92050803461E-13 -9.49914729543E-13 -1.01113131167E-12 -1.07588221352E-12 -1.14435866021E-12 -1.21676193470E-12 -1.29330389999E-12 -1.37420754807E-12 -1.45970757731E-12 -1.55005099957E-12 -1.64549777858E-12 -1.74632150135E-12 -1.85281008404E-12 -1.96526651430E-12 -2.08400963185E-12 -2.20937494926E-12 -2.34171551504E-12 -2.48140282117E-12 -2.62882775738E-12 -2.78440161458E-12 -2.94855713998E-12 -3.12174964647E-12 -3.30445817921E-12 -3.49718674222E-12 -3.70046558810E-12 -3.91485257413E-12 -4.14093458824E-12 -4.37932904823E-12 -4.63068547821E-12 -4.89568716616E-12 -5.17505290671E-12 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