Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 3 2 2014 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.25000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.00000000000 1.25000000000 -1.74642727000 2P 2 1 4.00 0.00000000000 1.25000000000 -0.66011640200 0 Version Number O Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 6.00000000000 Z valence -31.69976978410 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 737 Number of points in mesh 2 5 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 4.00 0.00000000000E+00 5.29635113499E-06 1.06832360010E-05 1.61622021457E-05 2.17348235702E-05 2.74027011807E-05 3.31674632488E-05 3.90307658791E-05 4.49942934849E-05 5.10597592724E-05 5.72289057325E-05 6.35035051415E-05 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8.62670297903E-10 9.17365801875E-10 9.75795617723E-10 1.03822132056E-09 1.10488116594E-09 1.17606153259E-09 1.25202112152E-09 1.33309768174E-09 1.41957750435E-09 1.51182869112E-09 1.61019040615E-09 1.71506030956E-09 1.82681695652E-09 1.94590739851E-09 2.07278126776E-09 2.20790658053E-09 2.35179499737E-09 2.50497055622E-09 2.66801348825E-09 2.84148991416E-09 3.02610244488E-09 3.22242434409E-09 3.43122035327E-09 3.65324549680E-09 3.88922027038E-09 4.14007980545E-09 4.40663928850E-09 4.68980412753E-09 4.99065332818E-09 5.31011509012E-09 5.64939102335E-09 6.00958022469E-09 6.39189969266E-09 6.79771605884E-09 7.22829421902E-09 7.68517770652E-09 8.16983381280E-09 8.68389706413E-09 9.22902168718E-09 9.80710469764E-09 1.04199305190E-08 1.10695672322E-08 1.17581004274E-08 1.24877701439E-08 1.32609662737E-08 1.40800965692E-08 1.49478053672E-08 1.58669324074E-08 1.68402964723E-08 1.78710574934E-08 1.89624261062E-08 2.01177965595E-08 2.13408823579E-08 2.26353979096E-08 2.40054612324E-08 2.54552557964E-08 2.69892670643E-08 2.86122734663E-08 3.03291226756E-08 3.21453278937E-08 3.40661062605E-08 3.60975778025E-08 3.82457268731E-08 4.05171401622E-08 4.29186887664E-08 4.54574965151E-08 4.81412730836E-08 5.09780530881E-08 5.39762180881E-08 5.71447880942E-08 6.04930993635E-08 6.40311546177E-08 6.77693021425E-08 7.17186373155E-08 7.58907901973E-08 8.02978706495E-08 8.49530932053E-08 8.98696545677E-08 9.50621815446E-08 1.00545575642E-07 1.06336021053E-07 1.12449943513E-07 1.18905316240E-07 1.25720680683E-07 1.32915461241E-07 1.40510601171E-07 1.48527906859E-07 1.56989951814E-07 1.65921456044E-07 1.75347308552E-07 1.85294917906E-07 1.95792188878E-07 2.06868969250E-07 2.18556776767E-07 2.30888629289E-07 2.43898957354E-07 2.57625291515E-07 2.72105361671E-07 2.87380356092E-07 3.03492864450E-07 3.20488489239E-07 3.38414204142E-07 3.57320279632E-07 3.77259852415E-07 3.98287623427E-07 4.20462798064E-07 4.43846955312E-07 4.68504228633E-07 4.94503864064E-07 5.21916885217E-07 5.50819951375E-07 5.81291756639E-07 6.13417255794E-07 6.47284348462E-07 6.82986026120E-07 7.20620437942E-07 7.60291236576E-07 8.02106118733E-07 8.46180324408E-07 8.92633645371E-07 9.41593339021E-07 9.93192632816E-07 1.04757193159E-06 1.10487935719E-06 1.16527037442E-06 1.22890897827E-06 1.29596816533E-06 1.36662843002E-06 1.44108162895E-06 1.51952919387E-06 1.60218217384E-06 1.68926398033E-06 1.78100889204E-06 1.87766402589E-06 1.97948854673E-06 2.08675743994E-06 2.19975645357E-06 2.31878988778E-06 2.44417566013E-06 2.57624971481E-06 2.71536441625E-06 2.86189119135E-06 3.01622114967E-06 3.17876489215E-06 3.34995497185E-06 3.53024764412E-06 3.72011990445E-06 3.92007670659E-06 4.13064825326E-06 4.35239106698E-06 4.58589271914E-06 4.83176985438E-06 5.09067153912E-06 5.36328043151E-06 5.65031477796E-06 5.95253064808E-06 6.27072146385E-06 6.60572328211E-06 6.95841529930E-06 7.32972128726E-06 7.72061348005E-06 8.13211411249E-06 8.56529741195E-06 9.02129445704E-06 9.50129233692E-06 1.00065426194E-05 1.05383559980E-05 1.10981161948E-05 1.16872730744E-05 1.23073541860E-05 1.29599628214E-05 1.36467864689E-05 1.43695959510E-05 1.51302554780E-05 1.59307211915E-05 1.67730527813E-05 1.76594089612E-05 1.85920635559E-05 1.95734018612E-05 2.06059317627E-05 2.16922874913E-05 2.28352356379E-05 2.40376829856E-05 2.53026816863E-05 2.66334382849E-05 2.80333180507E-05 2.95058581712E-05 3.10547678338E-05 3.26839470557E-05 3.43974802059E-05 3.61996705849E-05 3.80950157904E-05 4.00882488287E-05 4.21843313719E-05 4.43884702918E-05 4.67061290802E-05 4.91430337325E-05 5.17051960809E-05 5.43989180506E-05 5.72308045867E-05 6.02077852289E-05 6.33371206250E-05 6.66264196441E-05 7.00836592862E-05 7.37171924894E-05 7.75357735171E-05 8.15485687220E-05 8.57651764407E-05 9.01956447864E-05 9.48505003421E-05 9.97407414606E-05 1.04877891905E-04 1.10273996971E-04 1.15941657457E-04 1.21894043550E-04 1.28144924566E-04 1.34708685587E-04 1.41600354460E-04 1.48835626283E-04 1.56430881171E-04 1.64403220457E-04 1.72770479086E-04 1.81551256678E-04 1.90764945068E-04 2.00431747888E-04 2.10572710141E-04 2.21209736525E-04 2.32365628602E-04 2.44064087668E-04 2.56329772474E-04 2.69188272338E-04 2.82666177384E-04 2.96791067986E-04 3.11591545439E-04 3.27097240845E-04 3.43338834618E-04 3.60348066427E-04 3.78157741574E-04 3.96801732234E-04 4.16314986905E-04 4.36733514809E-04 4.58094381417E-04 4.80435692363E-04 5.03796565429E-04 5.28217100549E-04 5.53738349595E-04 5.80402244132E-04 6.08251561078E-04 6.37329817222E-04 6.67681231928E-04 6.99350545862E-04 7.32382989417E-04 7.66824082250E-04 8.02719491083E-04 8.40114862479E-04 8.79055585240E-04 9.19586582684E-04 9.61752025342E-04 1.00559503841E-03 1.05115735608E-03 1.09847894727E-03 1.14759758916E-03 1.19854837761E-03 1.25136321849E-03 1.30607022119E-03 1.36269303584E-03 1.42125015589E-03 1.48175406543E-03 1.54421041527E-03 1.60861693177E-03 1.67496245395E-03 1.74322564816E-03 1.81337370317E-03 1.88536092298E-03 1.95912707072E-03 2.03459566034E-03 2.11167203147E-03 2.19024122709E-03 2.27016572010E-03 2.35128285912E-03 2.43340216014E-03 2.51630225626E-03 2.59972764994E-03 2.68338512043E-03 2.76693982122E-03 2.85001105807E-03 2.93216765215E-03 3.01292290862E-03 3.09172923356E-03 3.16797207961E-03 3.24096367767E-03 3.30993596874E-03 3.37403309914E-03 3.43230326754E-03 3.48368987422E-03 3.52702200730E-03 3.56100412519E-03 3.58420494071E-03 3.59504547000E-03 3.59178607761E-03 3.57251263954E-03 3.53512158651E-03 3.47730386013E-03 3.39652771896E-03 3.29002029382E-03 3.15474777667E-03 2.98739438555E-03 2.78433965475E-03 2.54163448660E-03 2.25497529513E-03 1.91967683426E-03 1.53064303261E-03 1.08233622825E-03 5.68744441118E-04 -1.66531132990E-05 -6.80922558607E-04 -1.43171373981E-03 -2.27730068224E-03 -3.22662395995E-03 -4.28933503281E-03 -5.47584259582E-03 -6.79736065983E-03 -8.26595859616E-03 -9.89461263930E-03 -1.16972590807E-02 -1.36888486299E-02 -1.58854019052E-02 -1.83040654828E-02 -2.09631686786E-02 -2.38822796816E-02 -2.70822615700E-02 -3.05853267632E-02 -3.44150896201E-02 -3.85966161480E-02 -4.31564700393E-02 -4.81227536586E-02 -5.35251430709E-02 -5.93949153875E-02 -6.57649669905E-02 -7.26698209165E-02 -8.01456210945E-02 -8.82301117174E-02 -9.69625987440E-02 -1.06383891291E-01 -1.16536219653E-01 -1.27463126917E-01 -1.39209330597E-01 -1.51820550335E-01 -1.65343298293E-01 -1.79824626787E-01 -1.95311829824E-01 -2.11852092975E-01 -2.29492086933E-01 -2.48277499550E-01 -2.68252501331E-01 -2.89459139176E-01 -3.11936653101E-01 -3.35720711715E-01 -3.60842561448E-01 -3.87328086024E-01 -4.15196773371E-01 -4.44460587509E-01 -4.75122745499E-01 -5.07176399995E-01 -5.40603231221E-01 -5.75371953824E-01 -6.11436747808E-01 -6.48735625689E-01 -6.87188753732E-01 -7.26696747258E-01 -7.67138969432E-01 -8.08371865796E-01 -8.50227376277E-01 -8.92511473244E-01 -9.35002883311E-01 -9.77452059629E-01 -1.01958048149E+00 -1.06108036824E+00 -1.10161490480E+00 -1.14081908639E+00 -1.17830129929E+00 -1.21364576286E+00 -1.24641596374E+00 -1.27615921699E+00 -1.30241248693E+00 -1.32470959504E+00 -1.34258992790E+00 -1.35560873579E+00 -1.36334907969E+00 -1.36543543519E+00 -1.36154890136E+00 -1.35144387771E+00 -1.33496597025E+00 -1.31207075818E+00 -1.28284289858E+00 -1.24751486208E+00 -1.20648438094E+00 -1.16032944992E+00 -1.10981945752E+00 -1.05592074238E+00 -9.99794586179E-01 -9.42785378762E-01 -8.86396460222E-01 -8.32250983713E-01 -7.82035108225E-01 -7.37420981017E-01 -6.99967384781E-01 -6.70996707521E-01 -6.51448156017E-01 -6.41709025361E-01 -6.41428500275E-01 -6.49322074993E-01 -6.62979383457E-01 -6.78694160208E-01 -6.91342249481E-01 -6.94341951855E-01 -6.79740205884E-01 -6.38477424205E-01 -5.60891889197E-01 -4.37529222556E-01 -2.60319916052E-01 -2.41726426501E-02 2.71005506704E-01 6.17921228457E-01 9.99322021939E-01 1.38562259033E+00 1.73343488796E+00 1.98619737612E+00 2.07883863553E+00 1.94950175677E+00 1.56297909371E+00 9.52562376395E-01 2.92732707397E-01 -4.21616509743E-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 7 Number of nonzero Dij 1 1 6.13883250348E-01 1 2 -9.47242287947E-01 2 2 -1.57459905541E+00 3 3 1.12731528688E+01 3 4 -1.50662653930E+01 4 4 1.95051006729E+01 5 5 3.42783495584E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.00000000000E-01 2 9.00000000000E-01 3 9.00000000000E-01 4 9.00000000000E-01 5 9.00000000000E-01 1 1 0 i j (l(j)) -2.67386703729E-01 Q_int 0.00000000000E+00 -3.10900299677E-10 -1.26494966732E-09 -2.89513399306E-09 -5.23576128950E-09 -8.32251043618E-09 -1.21924816588E-08 -1.68842488038E-08 -2.24379134710E-08 -2.88951610698E-08 -3.62993188655E-08 -4.46954160863E-08 -5.41302461620E-08 -6.46524311696E-08 -7.63124885631E-08 -8.91629002658E-08 -1.03258184211E-07 -1.18654968410E-07 -1.35412067648E-07 -1.53590562882E-07 -1.73253883452E-07 -1.94467892191E-07 -2.17300973547E-07 -2.41824124809E-07 -2.68111050553E-07 -2.96238260422E-07 -3.26285170350E-07 -3.58334207352E-07 -3.92470918012E-07 -4.28784080781E-07 -4.67365822239E-07 -5.08311737437E-07 -5.51721014482E-07 -5.97696563497E-07 -6.46345150115E-07 -6.97777533662E-07 -7.52108610201E-07 -8.09457560592E-07 -8.69948003751E-07 -9.33708155291E-07 -1.00087099172E-06 -1.07157442043E-06 -1.14596145556E-06 -1.22418040016E-06 -1.30638503461E-06 -1.39273481171E-06 -1.48339505857E-06 -1.57853718562E-06 -1.67833890284E-06 -1.78298444367E-06 -1.89266479669E-06 -2.00757794537E-06 -2.12792911631E-06 -2.25393103603E-06 -2.38580419686E-06 -2.52377713202E-06 -2.66808670036E-06 -2.81897838105E-06 -2.97670657851E-06 -3.14153493807E-06 -3.31373667255E-06 -3.49359490030E-06 -3.68140299505E-06 -3.87746494786E-06 -4.08209574183E-06 -4.29562173979E-06 -4.51838108548E-06 -4.75072411884E-06 -4.99301380558E-06 -5.24562618191E-06 -5.50895081464E-06 -5.78339127733E-06 -6.06936564304E-06 -6.36730699421E-06 -6.67766395031E-06 -7.00090121386E-06 -7.33750013537E-06 -7.68795929809E-06 -8.05279512294E-06 -8.43254249456E-06 -8.82775540913E-06 -9.23900764471E-06 -9.66689345484E-06 -1.01120282863E-05 -1.05750495219E-05 -1.10566172486E-05 -1.15574150534E-05 -1.20781508453E-05 -1.26195577074E-05 -1.31823947774E-05 -1.37674481596E-05 -1.43755318675E-05 -1.50074888003E-05 -1.56641917523E-05 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