Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 15 5 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.15000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 0.00000000000 1.90000000000 -1.27942447000 5P 5 1 5.00 0.00000000000 2.00000000000 -0.52081138500 0 Version Number I Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 7.00000000000 Z valence -65.54046945660 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 893 Number of points in mesh 2 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 5.00 0.00000000000E+00 1.07963228986E-09 2.18659560126E-09 3.32158182231E-09 4.48530035633E-09 5.67847856530E-09 6.90186222444E-09 8.15621598835E-09 9.44232386898E-09 1.07609897256E-08 1.21130377673E-08 1.34993130682E-08 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6.43608822444E-09 6.94291408879E-09 7.48935749327E-09 8.07850910705E-09 8.71368513430E-09 9.39849700199E-09 1.01367894589E-08 1.09327487803E-08 1.17908628145E-08 1.27159732928E-08 1.37133234442E-08 1.47885115939E-08 1.59476292034E-08 1.71972081100E-08 1.85442931687E-08 1.99965081967E-08 2.15620100188E-08 2.32496529608E-08 2.50689468865E-08 2.70301434197E-08 2.91443228069E-08 3.14233792983E-08 3.38801668203E-08 3.65285521045E-08 3.93834277490E-08 4.24609285033E-08 4.57783581846E-08 4.93544289863E-08 5.32092889258E-08 5.73646532282E-08 6.18439535383E-08 6.66723941254E-08 7.18771934330E-08 7.74876762140E-08 8.35354192939E-08 9.00545373871E-08 9.70816895864E-08 1.04656489033E-07 1.12821590043E-07 1.21622960788E-07 1.31110199789E-07 1.41336693028E-07 1.52360043237E-07 1.64242331814E-07 1.77050422199E-07 1.90856505645E-07 2.05738235887E-07 2.21779447643E-07 2.39070428522E-07 2.57708524761E-07 2.77798711518E-07 2.99454013592E-07 3.22796383982E-07 3.47957215546E-07 3.75078131355E-07 4.04311847708E-07 4.35822830533E-07 4.69788536516E-07 5.06400102164E-07 5.45863595789E-07 5.88401203149E-07 6.34252257344E-07 6.83674875204E-07 7.36947213112E-07 7.94369069043E-07 8.56263682986E-07 9.22979303985E-07 9.94891458005E-07 1.07240484288E-06 1.15595562671E-06 1.24601411648E-06 1.34308698339E-06 1.44772054713E-06 1.56050365302E-06 1.68207085269E-06 1.81310636463E-06 1.95434737850E-06 2.10658870598E-06 2.27068704401E-06 2.44756553861E-06 2.63821969101E-06 2.84372194626E-06 3.06522868735E-06 3.30398612483E-06 3.56133752444E-06 3.83873083746E-06 4.13772653841E-06 4.46000674648E-06 4.80738449477E-06 5.18181396325E-06 5.58540146468E-06 6.02041717780E-06 6.48930815180E-06 6.99471179032E-06 7.53947084783E-06 8.12664939990E-06 8.75954982511E-06 9.44173168129E-06 1.01770315468E-05 1.09695844158E-05 1.18238475294E-05 1.27446241611E-05 1.37370922463E-05 1.48068320383E-05 1.59598580728E-05 1.72026531727E-05 1.85422039000E-05 1.99860409446E-05 2.15422803935E-05 2.32196697818E-05 2.50276372462E-05 2.69763436222E-05 2.90767405682E-05 3.13406309567E-05 3.37807354844E-05 3.64107642497E-05 3.92454924398E-05 4.23008445975E-05 4.55939826340E-05 4.91434021187E-05 5.29690367185E-05 5.70923677795E-05 6.15365468192E-05 6.63265229827E-05 7.14891836018E-05 7.70535045750E-05 8.30507107024E-05 8.95144522397E-05 9.64809907352E-05 1.03989402507E-04 1.12081796307E-04 1.20803547144E-04 1.30203550528E-04 1.40334493456E-04 1.51253148242E-04 1.63020688021E-04 1.75703026656E-04 1.89371185049E-04 2.04101685279E-04 2.19976974698E-04 2.37085883922E-04 2.55524116929E-04 2.75394782520E-04 2.96808963381E-04 3.19886329227E-04 3.44755799088E-04 3.71556248466E-04 4.00437278060E-04 4.31560033494E-04 4.65098092071E-04 5.01238415160E-04 5.40182371282E-04 5.82146839895E-04 6.27365394691E-04 6.76089578813E-04 7.28590274367E-04 7.85159174954E-04 8.46110369436E-04 9.11782042426E-04 9.82538303150E-04 1.05877114929E-03 1.14090257596E-03 1.22938684301E-03 1.32471290736E-03 1.42740703416E-03 1.53803560329E-03 1.65720811179E-03 1.78558040881E-03 1.92385815087E-03 2.07280051563E-03 2.23322418223E-03 2.40600758945E-03 2.59209550859E-03 2.79250392918E-03 3.00832529799E-03 3.24073411887E-03 3.49099294539E-03 3.76045878807E-03 4.05058996165E-03 4.36295339474E-03 4.69923244172E-03 5.06123520696E-03 5.45090343172E-03 5.87032195678E-03 6.32172880172E-03 6.80752589383E-03 7.33029046589E-03 7.89278718073E-03 8.49798098557E-03 9.14905075023E-03 9.84940371557E-03 1.06026907719E-02 1.14128226190E-02 1.22839868077E-02 1.32206657065E-02 1.42276554111E-02 1.53100855900E-02 1.64734403189E-02 1.77235798536E-02 1.90667633784E-02 2.05096726883E-02 2.20594367801E-02 2.37236573196E-02 2.55104349058E-02 2.74283960667E-02 2.94867208812E-02 3.16951710769E-02 3.40641184863E-02 3.66045736147E-02 3.93282141228E-02 4.22474129302E-02 4.53752655917E-02 4.87256165958E-02 5.23130840764E-02 5.61530824502E-02 6.02618423497E-02 6.46564271215E-02 6.93547451364E-02 7.43755569226E-02 7.97384760996E-02 8.54639629414E-02 9.15733091536E-02 9.80886124350E-02 1.05032739048E-01 1.12429272540E-01 1.20302446497E-01 1.28677058947E-01 1.37578365915E-01 1.47031951140E-01 1.57063568959E-01 1.67698956923E-01 1.78963614360E-01 1.90882543080E-01 2.03479945763E-01 2.16778877610E-01 2.30800846426E-01 2.45565356008E-01 2.61089387781E-01 2.77386815142E-01 2.94467745247E-01 3.12337782869E-01 3.30997211018E-01 3.50440083714E-01 3.70653226334E-01 3.91615140123E-01 4.13294808308E-01 4.35650402464E-01 4.58627889892E-01 4.82159544453E-01 5.06162366335E-01 5.30536419307E-01 5.55163097718E-01 5.79903340433E-01 6.04595813698E-01 6.29055091540E-01 6.53069869023E-01 6.76401251611E-01 6.98781173059E-01 7.19911003551E-01 7.39460421089E-01 7.57066630379E-01 7.72334025858E-01 7.84834408946E-01 7.94107882616E-01 7.99664560910E-01 8.00987244797E-01 7.97535230031E-01 7.88749426902E-01 7.74058985382E-01 7.52889633434E-01 7.24673950119E-01 6.88863810204E-01 6.44945253505E-01 5.92456051210E-01 5.31006264566E-01 4.60302118916E-01 3.80173549057E-01 2.90605807973E-01 1.91775565116E-01 8.40919397684E-02 -3.17571049603E-02 -1.54752685064E-01 -2.83487177321E-01 -4.16101150539E-01 -5.50216577662E-01 -6.82869708252E-01 -8.10450132157E-01 -9.28657770928E-01 -1.03249791855E+00 -1.11634770066E+00 -1.17414790777E+00 -1.19980573478E+00 -1.18794189956E+00 -1.13518785811E+00 -1.04234719172E+00 -9.21626714200E-01 -7.41277940353E-01 -5.11498809760E-01 -2.60247036140E-01 -5.49983005734E-02 2.71006713315E-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 9 Number of nonzero Dij 1 1 1.36388191863E+00 1 2 -2.08828300736E+00 2 2 -5.54519867566E-01 3 3 6.46581129758E-01 3 4 2.78453396783E+00 4 4 -1.03409557321E+00 5 5 4.83103440777E+00 5 6 -3.41379958995E+00 6 6 8.72340015094E+00 8 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)) -6.06982032474E-01 Q_int 0.00000000000E+00 -1.62835480239E-18 -6.67935074172E-18 -1.54130014574E-17 -2.81047916877E-17 -4.50465246619E-17 -6.65472143110E-17 -9.29340246286E-17 -1.24553258636E-16 -1.61771399532E-16 -2.04976206735E-16 -2.54577869679E-16 -3.11010222358E-16 -3.74732021773E-16 -4.46228293606E-16 -5.26011748598E-16 -6.14624273314E-16 -7.12638499147E-16 -8.20659453611E-16 -9.39326298198E-16 -1.06931415729E-15 -1.21133604284E-15 -1.36614487973E-15 -1.53453563717E-15 -1.71734757142E-15 -1.91546658577E-15 -2.12982771375E-15 -2.36141773200E-15 -2.61127790945E-15 -2.88050689992E-15 -3.17026378551E-15 -3.48177127860E-15 -3.81631909062E-15 -4.17526747627E-15 -4.56005096220E-15 -4.97218226969E-15 -5.41325644138E-15 -5.88495518251E-15 -6.38905142785E-15 -6.92741414584E-15 -7.50201339236E-15 -8.11492562675E-15 -8.76833930395E-15 -9.46456075660E-15 -1.02060203825E-14 -1.09952791526E-14 -1.18350354571E-14 -1.27281323051E-14 -1.36775648989E-14 -1.46864885994E-14 -1.57582273046E-14 -1.68962822616E-14 -1.81043413353E-14 -1.93862887559E-14 -2.07462153714E-14 -2.21884294302E-14 -2.37174679215E-14 -2.53381085012E-14 -2.70553820359E-14 -2.88745857934E-14 -3.08012973163E-14 -3.28413890113E-14 -3.50010434923E-14 -3.72867697166E-14 -3.97054199530E-14 -4.22642076271E-14 -4.49707260867E-14 -4.78329683363E-14 -5.08593477895E-14 -5.40587200924E-14 -5.74404060722E-14 -6.10142158695E-14 -6.47904743156E-14 -6.87800476175E-14 -7.29943714187E-14 -7.74454803071E-14 -8.21460388424E-14 -8.71093741842E-14 -9.23495103990E-14 -9.78812045372E-14 -1.03719984566E-13 -1.09882189258E-13 -1.16385010135E-13 -1.23246535565E-13 -1.30485797142E-13 -1.38122818441E-13 -1.46178666291E-13 -1.54675504683E-13 -1.63636651455E-13 -1.73086637896E-13 -1.83051271409E-13 -1.93557701407E-13 -2.04634488598E-13 -2.16311677828E-13 -2.28620874679E-13 -2.41595326005E-13 -2.55270004602E-13 -2.69681698249E-13 -2.84869103308E-13 -3.00872923156E-13 -3.17735971663E-13 -3.35503282001E-13 -3.54222221038E-13 -3.73942609620E-13 -3.94716849032E-13 -4.16600053961E-13 -4.39650192288E-13 -4.63928232072E-13 -4.89498296082E-13 -5.16427824275E-13 -5.44787744612E-13 -5.74652652667E-13 -6.06101000453E-13 -6.39215294947E-13 -6.74082306828E-13 -7.10793289920E-13 -7.49444211923E-13 -7.90135996988E-13 -8.32974780749E-13 -8.78072178463E-13 -9.25545566917E-13 -9.75518380806E-13 -1.02812042435E-12 -1.08348819887E-12 -1.14176524728E-12 -1.20310251614E-12 -1.26765873639E-12 -1.33560082362E-12 -1.40710429885E-12 -1.48235373097E-12 -1.56154320187E-12 -1.64487679542E-12 -1.73256911157E-12 -1.82484580691E-12 -1.92194416286E-12 -2.02411368310E-12 -2.13161672166E-12 -2.24472914325E-12 -2.36374101744E-12 -2.48895734852E-12 -2.62069884284E-12 -2.75930271542E-12 -2.90512353809E-12 -3.05853413108E-12 -3.21992650038E-12 -3.38971282322E-12 -3.56832648411E-12 -3.75622316403E-12 -3.95388198557E-12 -4.16180671671E-12 -4.38052703655E-12 -4.61059986580E-12 -4.85261076567E-12 -5.10717540850E-12 -5.37494112378E-12 -5.65658852362E-12 -5.95283321149E-12 -6.26442757874E-12 -6.59216269319E-12 -6.93687028469E-12 -7.29942483250E-12 -7.68074575979E-12 -8.08179974070E-12 -8.50360312577E-12 -8.94722449178E-12 -9.41378732239E-12 -9.90447282635E-12 -1.04205229002E-11 -1.09632432430E-11 -1.15340066308E-11 -1.21342563591E-11 -1.27655098621E-11 -1.34293625171E-11 -1.41274916443E-11 -1.48616607122E-11 -1.56337237580E-11 -1.64456300351E-11 -1.72994288991E-11 -1.81972749438E-11 -1.91414334017E-11 -2.01342858205E-11 -2.11783360309E-11 -2.22762164213E-11 -2.34306945334E-11 -2.46446799961E-11 -2.59212318160E-11 -2.72635660407E-11 -2.86750638158E-11 -3.01592798546E-11 -3.17199513430E-11 -3.33610073003E-11 -3.50865784201E-11 -3.69010074168E-11 -3.88088599017E-11 -4.08149358171E-11 -4.29242814575E-11 -4.51422021063E-11 -4.74742753212E-11 -4.99263649010E-11 -5.25046355678E-11 -5.52155684033E-11 -5.80659770761E-11 -6.10630249011E-11 -6.42142427738E-11 -6.75275480248E-11 -7.10112642403E-11 -7.46741421001E-11 -7.85253812830E-11 -8.25746534965E-11 -8.68321266870E-11 -9.13084904918E-11 -9.60149829956E-11 -1.00963418860E-10 -1.06166218896E-10 -1.11636441149E-10 -1.17387813585E-10 -1.23434768445E-10 -1.29792478366E-10 -1.36476894356E-10 -1.43504785709E-10 -1.50893781971E-10 -1.58662417064E-10 -1.66830175660E-10 -1.75417541942E-10 -1.84446050864E-10 -1.93938342038E-10 -2.03918216383E-10 -2.14410695683E-10 -2.25442085193E-10 -2.37040039462E-10 -2.49233631528E-10 -2.62053425655E-10 -2.75531553815E-10 -2.89701796072E-10 -3.04599665108E-10 -3.20262495064E-10 -3.36729534955E-10 -3.54042046858E-10 -3.72243409143E-10 -3.91379225003E-10 -4.11497436535E-10 -4.32648444681E-10 -4.54885235316E-10 -4.78263511802E-10 -5.02841834335E-10 -5.28681766442E-10 -5.55848028989E-10 -5.84408662080E-10 -6.14435195265E-10 -6.46002826470E-10 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