Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 4 3 5 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 10.00000000000 1.50000000000 -0.69372929014 2P 2 1 1.00 10.00000000000 1.53000000000 -0.26523681912 0 Version Number B Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 3.00000000000 Z valence -5.68850587406 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 781 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 1.00 0.00000000000E+00 3.06507791728E-06 6.18166854669E-06 9.35063762790E-06 1.25728654505E-05 1.58492470984E-05 1.91806926988E-05 2.25681276746E-05 2.60124930018E-05 2.95147454706E-05 3.30758579515E-05 3.66968196654E-05 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2.37847961451E-05 2.47026971851E-05 2.56539681079E-05 2.66395457352E-05 2.76607685853E-05 2.87188544521E-05 2.98150141954E-05 3.09507558460E-05 3.21272244094E-05 3.33460756655E-05 3.46085373796E-05 3.59163456238E-05 3.72710473383E-05 3.86740731242E-05 4.01273810492E-05 4.16325316472E-05 4.31913876727E-05 4.48058258999E-05 4.64777670614E-05 4.82091987208E-05 5.00021507314E-05 5.18588327007E-05 5.37814613474E-05 5.57721487838E-05 5.78334865474E-05 5.99677926271E-05 6.21775421005E-05 6.44655605986E-05 6.68342184003E-05 6.92866720296E-05 7.18255511186E-05 7.44539455007E-05 7.71749631764E-05 7.99917202636E-05 8.29076292124E-05 8.59260092291E-05 8.90504795074E-05 9.22846707047E-05 9.56322685525E-05 9.90974080239E-05 1.02683899178E-04 1.06396048126E-04 1.10238212423E-04 1.14214697787E-04 1.18330349642E-04 1.22589803599E-04 1.26998099893E-04 1.31560222443E-04 1.36281619751E-04 1.41167708175E-04 1.46224032531E-04 1.51456712713E-04 1.56871438664E-04 1.62474838203E-04 1.68273125730E-04 1.74273045041E-04 1.80481656671E-04 1.86905893976E-04 1.93553369925E-04 2.00431571445E-04 2.07548554970E-04 2.14912346214E-04 2.22531550654E-04 2.30414856595E-04 2.38571374014E-04 2.47010205984E-04 2.55741468071E-04 2.64774796133E-04 2.74120690979E-04 2.83789790970E-04 2.93793271340E-04 3.04142422866E-04 3.14849177625E-04 3.25925669401E-04 3.37384713543E-04 3.49239193163E-04 3.61502842794E-04 3.74189311237E-04 3.87313503066E-04 4.00889960625E-04 4.14934445496E-04 4.29462732788E-04 4.44491430884E-04 4.60037685572E-04 4.76119122210E-04 4.92753890152E-04 5.09961171157E-04 5.27760190803E-04 5.46171327932E-04 5.65215463411E-04 5.84914090339E-04 6.05289673903E-04 6.26365185350E-04 6.48164566093E-04 6.70712476143E-04 6.94034448450E-04 7.18156830514E-04 7.43107008966E-04 7.68913023396E-04 7.95604280795E-04 8.23210657706E-04 8.51763603977E-04 8.81295264979E-04 9.11838755995E-04 9.43429025156E-04 9.76101206667E-04 1.00989251375E-03 1.04484079135E-03 1.08098563879E-03 1.11836756221E-03 1.15702890729E-03 1.19701299991E-03 1.23836492286E-03 1.28113132479E-03 1.32536010191E-03 1.37110121741E-03 1.41840586790E-03 1.46732750899E-03 1.51792085430E-03 1.57024290632E-03 1.62435234203E-03 1.68030998050E-03 1.73817856318E-03 1.79802307120E-03 1.85991063688E-03 1.92391067735E-03 1.99009490961E-03 2.05853757389E-03 2.12931535715E-03 2.20250748917E-03 2.27819602274E-03 2.35646568740E-03 2.43740407463E-03 2.52110173438E-03 2.60765237183E-03 2.69715279350E-03 2.78970294802E-03 2.88540644474E-03 2.98437012746E-03 3.08670459382E-03 3.19252413926E-03 3.30194698267E-03 3.41509511003E-03 3.53209485969E-03 3.65307685101E-03 3.77817587427E-03 3.90753135806E-03 4.04128777771E-03 4.17959380005E-03 4.32260365327E-03 4.47047667627E-03 4.62337726795E-03 4.78147573215E-03 4.94494790674E-03 5.11397558670E-03 5.28874664247E-03 5.46945543778E-03 5.65630252612E-03 5.84949558388E-03 6.04924897191E-03 6.25578452058E-03 6.46933116767E-03 6.69012575010E-03 6.91841317284E-03 7.15444618959E-03 7.39848629152E-03 7.65080381625E-03 7.91167766577E-03 8.18139676762E-03 8.46025910994E-03 8.74857305093E-03 9.04665680857E-03 9.35483993260E-03 9.67346217896E-03 1.00028751643E-02 1.03434420299E-02 1.06955380770E-02 1.10595510799E-02 1.14358815560E-02 1.18249438370E-02 1.22271652630E-02 1.26429881940E-02 1.30728687984E-02 1.35172792752E-02 1.39767067109E-02 1.44516546152E-02 1.49426433309E-02 1.54502100593E-02 1.59749098354E-02 1.65173161547E-02 1.70780212207E-02 1.76576367795E-02 1.82567946903E-02 1.88761475566E-02 1.95163694798E-02 2.01781563598E-02 2.08622273140E-02 2.15693243806E-02 2.23002144495E-02 2.30556888958E-02 2.38365650156E-02 2.46436867481E-02 2.54779253026E-02 2.63401801798E-02 2.72313798006E-02 2.81524828114E-02 2.91044785952E-02 3.00883882448E-02 3.11052659210E-02 3.21561993339E-02 3.32423109559E-02 3.43647593094E-02 3.55247393682E-02 3.67234846226E-02 3.79622670822E-02 3.92423991412E-02 4.05652350179E-02 4.19321705207E-02 4.33446462718E-02 4.48041470554E-02 4.63122045277E-02 4.78703974960E-02 4.94803539053E-02 5.11437517648E-02 5.28623207088E-02 5.46378434149E-02 5.64721568299E-02 5.83671535952E-02 6.03247840371E-02 6.23470566659E-02 6.44360406210E-02 6.65938665898E-02 6.88227283839E-02 7.11248850714E-02 7.35026613006E-02 7.59584503451E-02 7.84947144790E-02 8.11139870063E-02 8.38188740321E-02 8.66120555884E-02 8.94962874100E-02 9.24744027272E-02 9.55493129598E-02 9.87240104618E-02 1.02001569022E-01 1.05385145359E-01 1.08877981433E-01 1.12483404664E-01 1.16204829920E-01 1.20045760844E-01 1.24009790370E-01 1.28100602735E-01 1.32321973769E-01 1.36677772222E-01 1.41171960268E-01 1.45808594566E-01 1.50591826420E-01 1.55525902520E-01 1.60615164830E-01 1.65864050779E-01 1.71277093360E-01 1.76858920142E-01 1.82614253212E-01 1.88547907966E-01 1.94664791967E-01 2.00969903632E-01 2.07468329991E-01 2.14165244833E-01 2.21065906157E-01 2.28175652354E-01 2.35499900063E-01 2.43044138490E-01 2.50813926353E-01 2.58814885637E-01 2.67052696302E-01 2.75533089892E-01 2.84261841854E-01 2.93244764048E-01 3.02487695819E-01 3.11996493990E-01 3.21777022612E-01 3.31835141062E-01 3.42176691140E-01 3.52807483741E-01 3.63733282612E-01 3.74959789132E-01 3.86492623443E-01 3.98337305641E-01 4.10499234569E-01 4.22983665414E-01 4.35795685292E-01 4.48940186997E-01 4.62421840560E-01 4.76245063696E-01 4.90413988359E-01 5.04932427006E-01 5.19803834184E-01 5.35031268233E-01 5.50617347466E-01 5.66564205941E-01 5.82873444794E-01 5.99546081270E-01 6.16582494070E-01 6.33982366290E-01 6.51744623018E-01 6.69867368381E-01 6.88347815266E-01 7.07182214613E-01 7.26365778200E-01 7.45892599411E-01 7.65755567753E-01 7.85946281824E-01 8.06454955060E-01 8.27270319930E-01 8.48379525266E-01 8.69768031579E-01 8.91419500057E-01 9.13315678297E-01 9.35436281710E-01 9.57758870773E-01 9.80258723435E-01 1.00290870602E+00 1.02567913768E+00 1.04853765429E+00 1.07144906820E+00 1.09437522595E+00 1.11727486439E+00 1.14010346602E+00 1.16281311324E+00 1.18535234390E+00 1.20766600797E+00 1.22969512696E+00 1.25137675755E+00 1.27264386000E+00 1.29342517385E+00 1.31364510274E+00 1.33322360934E+00 1.35207612340E+00 1.37011346536E+00 1.38724178864E+00 1.40336254096E+00 1.41837245286E+00 1.43216355162E+00 1.44462320817E+00 1.45563421980E+00 1.46507493298E+00 1.47281941218E+00 1.47873765947E+00 1.48269589017E+00 1.48455687230E+00 1.48418033510E+00 1.48142345375E+00 1.47614141987E+00 1.46818810300E+00 1.45741681458E+00 1.44368118185E+00 1.42683614253E+00 1.40673907088E+00 1.38325104454E+00 1.35623826759E+00 1.32557365715E+00 1.29113861345E+00 1.25282497966E+00 1.21053721440E+00 1.16419478605E+00 1.11373481083E+00 1.05911494922E+00 1.00031658292E+00 9.37348290068E-01 8.70249645344E-01 7.99095364424E-01 7.23999823923E-01 6.45121982954E-01 5.62670738678E-01 4.76910753832E-01 3.88168790497E-01 2.96840600332E-01 2.03398414002E-01 1.08399090949E-01 1.24929857503E-02 -8.35663927383E-02 -1.78911857287E-01 -2.72551058538E-01 -3.63353947683E-01 -4.50039069326E-01 -5.31158567050E-01 -6.05081760187E-01 -6.69977148010E-01 -7.23792680433E-01 -7.64234125425E-01 -7.88940369869E-01 -8.09384375262E-01 -8.25441197156E-01 -8.36367717220E-01 -8.41567209332E-01 -8.40588168546E-01 -8.33115809684E-01 -8.18965585732E-01 -7.98076588947E-01 -7.70508578459E-01 -7.36441034161E-01 -6.96174720240E-01 -6.50136297410E-01 -5.98883677186E-01 -5.43115213374E-01 -4.83677532562E-01 -4.21577789397E-01 -3.57992117366E-01 -2.94278838984E-01 -2.31985084705E-01 -1.72858198290E-01 -1.18847425461E-01 -7.21096663579E-02 -3.50051317744E-02 -1.00646076487E-02 -2.46007772037E-04 2.98290412776E-05 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 6 Number of nonzero Dij 1 1 -7.92730157473E+00 1 2 8.27118850208E+00 2 2 -3.23279241186E+00 3 3 2.33063813776E+00 3 4 -7.15291718691E+00 4 4 2.14579724194E+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 1 1 0 i j (l(j)) -8.89534902077E-01 Q_int 0.00000000000E+00 -2.02148941882E-10 -8.22242392573E-10 -1.88135558719E-09 -3.40139422235E-09 -5.40512455616E-09 -7.91620456130E-09 -1.09592161673E-08 -1.45596986298E-08 -1.87441830647E-08 -2.35402281891E-08 -2.89764573079E-08 -3.50825965915E-08 -4.18895146870E-08 -4.94292637098E-08 -5.77351216629E-08 -6.68416363322E-08 -7.67846707098E-08 -8.76014499960E-08 -9.93306102362E-08 -1.12012248647E-07 -1.25687975690E-07 -1.40400968956E-07 -1.56196028914E-07 -1.73119636599E-07 -1.91220013297E-07 -2.10547182304E-07 -2.31153032815E-07 -2.53091386037E-07 -2.76418063580E-07 -3.01190958228E-07 -3.27470107146E-07 -3.55317767626E-07 -3.84798495449E-07 -4.15979225959E-07 -4.48929357932E-07 -4.83720840350E-07 -5.20428262162E-07 -5.59128945150E-07 -5.99903039996E-07 -6.42833625669E-07 -6.88006812228E-07 -7.35511847181E-07 -7.85441225504E-07 -8.37890803449E-07 -8.92959916278E-07 -9.50751500049E-07 -1.01137221759E-06 -1.07493258882E-06 -1.14154712553E-06 -1.21133447086E-06 -1.28441754346E-06 -1.36092368677E-06 -1.44098482325E-06 -1.52473761406E-06 -1.61232362416E-06 -1.70388949306E-06 -1.79958711149E-06 -1.89957380410E-06 -2.00401251845E-06 -2.11307202047E-06 -2.22692709661E-06 -2.34575876299E-06 -2.46975448169E-06 -2.59910838438E-06 -2.73402150377E-06 -2.87470201286E-06 -3.02136547247E-06 -3.17423508721E-06 -3.33354197022E-06 -3.49952541703E-06 -3.67243318871E-06 -3.85252180482E-06 -4.04005684629E-06 -4.23531326873E-06 -4.43857572647E-06 -4.65013890762E-06 -4.87030788066E-06 -5.09939845287E-06 -5.33773754101E-06 -5.58566355466E-06 -5.84352679272E-06 -6.11168985338E-06 -6.39052805822E-06 -6.68042989069E-06 -6.98179744963E-06 -7.29504691830E-06 -7.62060904940E-06 -7.95892966665E-06 -8.31047018356E-06 -8.67570813984E-06 -9.05513775616E-06 -9.44927050789E-06 -9.85863571834E-06 -1.02837811723E-05 -1.07252737506E-05 -1.11837000861E-05 -1.16596672423E-05 -1.21538034149E-05 -1.26667586574E-05 -1.31992056317E-05 -1.37518403837E-05 -1.43253831459E-05 -1.49205791669E-05 -1.55381995697E-05 -1.61790422391E-05 -1.68439327388E-05 -1.75337252605E-05 -1.82493036051E-05 -1.89915821970E-05 -1.97615071336E-05 -2.05600572699E-05 -2.13882453404E-05 -2.22471191194E-05 -2.31377626204E-05 -2.40612973363E-05 -2.50188835225E-05 -2.60117215231E-05 -2.70410531422E-05 -2.81081630624E-05 -2.92143803111E-05 -3.03610797771E-05 -3.15496837782E-05 -3.27816636832E-05 -3.40585415878E-05 -3.53818920488E-05 -3.67533438763E-05 -3.81745819875E-05 -3.96473493233E-05 -4.11734488302E-05 -4.27547455093E-05 -4.43931685357E-05 -4.60907134494E-05 -4.78494444206E-05 -4.96714965927E-05 -5.15590785041E-05 -5.35144745933E-05 -5.55400477884E-05 -5.76382421850E-05 -5.98115858148E-05 -6.20626935091E-05 -6.43942698584E-05 -6.68091122739E-05 -6.93101141519E-05 -7.19002681468E-05 -7.45826695543E-05 -7.73605198100E-05 -8.02371301074E-05 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