Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 20 6 2004 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 10.00000000000 1.80000000000 -4.00953373871 4P 4 1 6.00 10.00000000000 2.00000000000 -2.38883147410 4D 4 2 2.00 10.00000000000 2.20000000000 -0.26760291799 5S 5 0 2.00 10.00000000000 1.80000000000 -0.32959212937 5P 5 1 0.00 10.00000000000 2.00000000000 -0.11070311584 0 Version Number Zr Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 12.00000000000 Z valence -98.74002939389 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 887 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 4D 2 2.00 5S 0 2.00 5P 1 0.00 0.00000000000E+00 1.05927022700E-06 2.13664720020E-06 3.23244042915E-06 4.34696471405E-06 5.48054023615E-06 6.63349264977E-06 7.80615317582E-06 8.99885869699E-06 1.02119518545E-05 1.14457811465E-05 1.27007010283E-05 1.39770720141E-05 1.52752607806E-05 1.65956402723E-05 1.79385898086E-05 1.93044951931E-05 2.06937488238E-05 2.21067498065E-05 2.35439040689E-05 2.50056244778E-05 2.64923309570E-05 2.80044506087E-05 2.95424178355E-05 3.11066744655E-05 3.26976698796E-05 3.43158611399E-05 3.59617131214E-05 3.76356986456E-05 3.93382986160E-05 4.10700021568E-05 4.28313067528E-05 4.46227183928E-05 4.64447517147E-05 4.82979301533E-05 5.01827860910E-05 5.20998610105E-05 5.40497056502E-05 5.60328801628E-05 5.80499542759E-05 6.01015074559E-05 6.21881290744E-05 6.43104185773E-05 6.64689856574E-05 6.86644504292E-05 7.08974436073E-05 7.31686066873E-05 7.54785921305E-05 7.78280635510E-05 8.02176959065E-05 8.26481756922E-05 8.51202011377E-05 8.76344824082E-05 9.01917418081E-05 9.27927139885E-05 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3.15926583422E-05 3.32467231692E-05 3.49872513064E-05 3.68187569935E-05 3.87459889341E-05 4.07739449251E-05 4.29078812774E-05 4.51533314961E-05 4.75161132645E-05 5.00023518427E-05 5.26184884958E-05 5.53713018607E-05 5.82679233771E-05 6.13158563739E-05 6.45229937397E-05 6.78976419303E-05 7.14485383235E-05 7.51848756112E-05 7.91163254378E-05 8.32530644397E-05 8.76057962310E-05 9.21857851419E-05 9.70048791451E-05 1.02075543988E-04 1.07410895595E-04 1.13024729897E-04 1.18931562345E-04 1.25146663910E-04 1.31686098768E-04 1.38566768435E-04 1.45806450206E-04 1.53423851169E-04 1.61438644582E-04 1.69871533004E-04 1.78744289943E-04 1.88079822426E-04 1.97902229407E-04 2.08236858976E-04 2.19110377060E-04 2.30550836201E-04 2.42587742740E-04 2.55252136815E-04 2.68576669602E-04 2.82595684453E-04 2.97345311386E-04 3.12863548511E-04 3.29190370756E-04 3.46367820266E-04 3.64440122186E-04 3.83453792615E-04 4.03457757961E-04 4.24503476519E-04 4.46645075856E-04 4.69939481432E-04 4.94446568679E-04 5.20229306088E-04 5.47353924408E-04 5.75890074535E-04 6.05911011228E-04 6.37493772110E-04 6.70719373476E-04 7.05673018399E-04 7.42444303839E-04 7.81127450778E-04 8.21821542657E-04 8.64630764216E-04 9.09664675791E-04 9.57038477815E-04 1.00687329931E-03 1.05929650766E-03 1.11444201665E-03 1.17245062715E-03 1.23347037096E-03 1.29765688594E-03 1.36517379167E-03 1.43619310817E-03 1.51089566312E-03 1.58947155544E-03 1.67212061490E-03 1.75905289078E-03 1.85048917167E-03 1.94666153017E-03 2.04781387872E-03 2.15420257558E-03 2.26609704484E-03 2.38378042586E-03 2.50755027062E-03 2.63771925034E-03 2.77461592069E-03 2.91858550392E-03 3.06999072129E-03 3.22921265737E-03 3.39665167755E-03 3.57272836607E-03 3.75788453862E-03 3.95258427377E-03 4.15731501600E-03 4.37258871149E-03 4.59894301256E-03 4.83694252795E-03 5.08718013062E-03 5.35027833577E-03 5.62689071679E-03 5.91770343231E-03 6.22343676060E-03 6.54484675795E-03 6.88272695027E-03 7.23791013284E-03 7.61127021533E-03 8.00372417997E-03 8.41623410117E-03 8.84980925120E-03 9.30550832276E-03 9.78444170596E-03 1.02877738890E-02 1.08167259489E-02 1.13725781311E-02 1.19566725599E-02 1.25704160345E-02 1.32152829284E-02 1.38928182402E-02 1.46046407015E-02 1.53524460570E-02 1.61380104328E-02 1.69631938235E-02 1.78299437305E-02 1.87402988945E-02 1.96963931704E-02 2.07004595190E-02 2.17548341541E-02 2.28619607549E-02 2.40243948941E-02 2.52448084896E-02 2.65259944713E-02 2.78708715163E-02 2.92824888947E-02 3.07640314743E-02 3.23188247847E-02 3.39503402153E-02 3.56622002604E-02 3.74581839229E-02 3.93422321103E-02 4.13184531095E-02 4.33911281799E-02 4.55647170397E-02 4.78438634763E-02 5.02334008799E-02 5.27383578054E-02 5.53639633069E-02 5.81156524770E-02 6.09990714640E-02 6.40200827209E-02 6.71847697046E-02 7.04994415921E-02 7.39706374633E-02 7.76051303359E-02 8.14099305542E-02 8.53922889427E-02 8.95596990795E-02 9.39198993079E-02 9.84808735836E-02 1.03250851942E-01 1.08238309586E-01 1.13451965371E-01 1.18900778680E-01 1.24593945444E-01 1.30540892288E-01 1.36751269474E-01 1.43234941826E-01 1.50001977740E-01 1.57062636339E-01 1.64427351837E-01 1.72106715878E-01 1.80111456665E-01 1.88452415446E-01 1.97140519363E-01 2.06186751213E-01 2.15602114856E-01 2.25397597046E-01 2.35584124303E-01 2.46172515491E-01 2.57173428835E-01 2.68597303904E-01 2.80454297326E-01 2.92754212727E-01 3.05506423630E-01 3.18719789751E-01 3.32402565679E-01 3.46562301747E-01 3.61205736984E-01 3.76338683089E-01 3.91965899958E-01 4.08090961357E-01 4.24716111565E-01 4.41842111449E-01 4.59468075002E-01 4.77591294787E-01 4.96207057533E-01 5.15308448388E-01 5.34886145174E-01 5.54928201587E-01 5.75419820490E-01 5.96343116904E-01 6.17676871890E-01 6.39396277267E-01 6.61472672763E-01 6.83873276161E-01 7.06560907816E-01 7.29493711698E-01 7.52624873821E-01 7.75902341466E-01 7.99268544685E-01 8.22660123914E-01 8.46007666300E-01 8.69235455361E-01 8.92261237261E-01 9.14996009623E-01 9.37343836972E-01 9.59201699753E-01 9.80459382244E-01 1.00099940735E+00 1.02069702469E+00 1.03942026110E+00 1.05703004093E+00 1.07338038656E+00 1.08831870722E+00 1.10168618702E+00 1.11331828193E+00 1.12304533587E+00 1.13069332657E+00 1.13608475113E+00 1.13903966137E+00 1.13937685783E+00 1.13691525151E+00 1.13147539967E+00 1.12288122268E+00 1.11096190445E+00 1.09555397936E+00 1.07650360329E+00 1.05366900554E+00 1.02692311224E+00 9.96156329901E-01 9.61279471132E-01 9.22226799898E-01 8.78959168282E-01 8.31467209321E-01 7.79774544609E-01 7.23940957811E-01 6.64065478380E-01 6.00289311666E-01 5.32798545577E-01 4.61826555826E-01 3.87656026703E-01 3.10620497943E-01 2.31105345179E-01 1.49548097694E-01 6.64379976650E-02 -1.76852944224E-02 -1.02233938788E-01 -1.86575183868E-01 -2.70035736780E-01 -3.51907298330E-01 -4.31453309135E-01 -5.07916935905E-01 -5.80530308525E-01 -6.48524999827E-01 -7.11143724257E-01 -7.67653220512E-01 -8.17358281140E-01 -8.59616905179E-01 -8.93856582032E-01 -9.19591778813E-01 -9.36442805326E-01 -9.44156387999E-01 -9.42628511067E-01 -9.31930401843E-01 -9.12338970179E-01 -8.84373595745E-01 -8.48841919709E-01 -8.06898297607E-01 -7.60608787800E-01 -7.07722346350E-01 -6.48344269448E-01 -5.82408418585E-01 -5.09990884443E-01 -4.31485678226E-01 -3.47886141725E-01 -2.61196165615E-01 -1.75036844543E-01 -9.55127729619E-02 -3.22727280952E-02 -1.52567873559E-03 1.78666623285E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 4.12637915962E-01 1 2 -1.50274222865E+00 2 2 -2.16950767504E+00 3 3 4.31207515864E+00 3 4 3.96072877040E+00 4 4 4.74000588704E+00 5 5 1.05461256934E+01 5 6 -1.15981095185E+01 6 6 1.33200012415E+01 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) -4.29338811254E-01 Q_int 0.00000000000E+00 -6.20677216090E-12 -2.52532866396E-11 -5.77980693932E-11 -1.04526041089E-10 -1.66149490237E-10 -2.43409080958E-10 -3.37074896591E-10 -4.47947520400E-10 -5.76859154674E-10 -7.24674779577E-10 -8.92293353112E-10 -1.08064905367E-09 -1.29071256661E-09 -1.52349241646E-09 -1.78003634632E-09 -2.06143274602E-09 -2.36881213094E-09 -2.70334867304E-09 -3.06626178609E-09 -3.45881776685E-09 -3.88233149432E-09 -4.33816818894E-09 -4.82774523384E-09 -5.35253406046E-09 -5.91406210058E-09 -6.51391480719E-09 -7.15373774659E-09 -7.83523876420E-09 -8.56019022660E-09 -9.33043134252E-09 -1.01478705655E-08 -1.10144880811E-08 -1.19323383815E-08 -1.29035529305E-08 -1.39303429227E-08 -1.50150021387E-08 -1.61599099015E-08 -1.73675341362E-08 -1.86404345368E-08 -1.99812658450E-08 -2.13927812432E-08 -2.28778358664E-08 -2.44393904384E-08 -2.60805150336E-08 -2.78043929723E-08 -2.96143248513E-08 -3.15137327162E-08 -3.35061643793E-08 -3.55952978893E-08 -3.77849461569E-08 -4.00790617419E-08 -4.24817418084E-08 -4.49972332530E-08 -4.76299380119E-08 -5.03844185539E-08 -5.32654035652E-08 -5.62777938326E-08 -5.94266683322E-08 -6.27172905310E-08 -6.61551149078E-08 -6.97457937026E-08 -7.34951839005E-08 -7.74093544600E-08 -8.14945937930E-08 -8.57574175060E-08 -9.02045764106E-08 -9.48430648136E-08 -9.96801290965E-08 -1.04723276593E-07 -1.09980284775E-07 -1.15459210764E-07 -1.21168401165E-07 -1.27116502247E-07 -1.33312470485E-07 -1.39765583452E-07 -1.46485451111E-07 -1.53482027481E-07 -1.60765622722E-07 -1.68346915632E-07 -1.76236966586E-07 -1.84447230917E-07 -1.92989572772E-07 -2.01876279438E-07 -2.11120076175E-07 -2.20734141564E-07 -2.30732123382E-07 -2.41128155035E-07 -2.51936872558E-07 -2.63173432211E-07 -2.74853528676E-07 -2.86993413900E-07 -2.99609916577E-07 -3.12720462319E-07 -3.26343094521E-07 -3.40496495952E-07 -3.55200011093E-07 -3.70473669256E-07 -3.86338208497E-07 -4.02815100366E-07 -4.19926575514E-07 -4.37695650185E-07 -4.56146153627E-07 -4.75302756461E-07 -4.95191000025E-07 -5.15837326740E-07 -5.37269111529E-07 -5.59514694320E-07 -5.82603413687E-07 -6.06565641644E-07 -6.31432819654E-07 -6.57237495880E-07 -6.84013363736E-07 -7.11795301759E-07 -7.40619414878E-07 -7.70523077105E-07 -8.01544975700E-07 -8.33725156880E-07 -8.67105073096E-07 -9.01727631956E-07 -9.37637246845E-07 -9.74879889284E-07 -1.01350314312E-06 -1.05355626058E-06 -1.09509022027E-06 -1.13815778717E-06 -1.18281357474E-06 -1.22911410914E-06 -1.27711789567E-06 -1.32688548756E-06 -1.37847955705E-06 -1.43196496906E-06 -1.48740885727E-06 -1.54488070292E-06 -1.60445241632E-06 -1.66619842116E-06 -1.73019574176E-06 -1.79652409331E-06 -1.86526597528E-06 -1.93650676800E-06 -2.01033483261E-06 -2.08684161450E-06 -2.16612175026E-06 -2.24827317838E-06 -2.33339725375E-06 -2.42159886613E-06 -2.51298656275E-06 -2.60767267504E-06 -2.70577344990E-06 -2.80740918536E-06 -2.91270437104E-06 -3.02178783337E-06 -3.13479288594E-06 -3.25185748493E-06 -3.37312438997E-06 -3.49874133063E-06 -3.62886117848E-06 -3.76364212530E-06 -3.90324786730E-06 -4.04784779579E-06 -4.19761719438E-06 -4.35273744307E-06 -4.51339622929E-06 -4.67978776633E-06 -4.85211301925E-06 -5.03057993862E-06 -5.21540370234E-06 -5.40680696579E-06 -5.60502012066E-06 -5.81028156267E-06 -6.02283796859E-06 -6.24294458279E-06 -6.47086551369E-06 -6.70687404048E-06 -6.95125293040E-06 -7.20429476699E-06 -7.46630228966E-06 -7.73758874504E-06 -8.01847825038E-06 -8.30930616956E-06 -8.61041950208E-06 -8.92217728543E-06 -9.24495101144E-06 -9.57912505690E-06 -9.92509712914E-06 -1.02832787270E-05 -1.06540956174E-05 -1.10379883292E-05 -1.14354126628E-05 -1.18468402188E-05 -1.22727589436E-05 -1.27136736948E-05 -1.31701068253E-05 -1.36425987887E-05 -1.41317087642E-05 -1.46380153039E-05 -1.51621170027E-05 -1.57046331905E-05 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