Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 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 0.00000000000 1.80000000000 -4.00229788400 4P 4 1 6.00 0.00000000000 2.00000000000 -2.38352772300 4D 4 2 2.00 0.00000000000 2.20000000000 -0.26547161300 5S 5 0 2.00 0.00000000000 1.80000000000 -0.32814937700 5P 5 1 0.00 0.00000000000 2.00000000000 -0.10683291100 0 Version Number Zr Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 12.00000000000 Z valence -98.55450271230 Total energy 0.00000 0.00000 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 9.54381461584E-05 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5.46281623957E-04 5.74761938380E-04 6.04724140982E-04 6.36245118843E-04 6.69405731324E-04 7.04291013141E-04 7.40990390912E-04 7.79597900619E-04 8.20212431780E-04 8.62937970882E-04 9.07883861103E-04 9.55165081124E-04 1.00490252754E-03 1.05722331720E-03 1.11226110522E-03 1.17015642163E-03 1.23105700853E-03 1.29511820648E-03 1.36250331584E-03 1.43338402177E-03 1.50794081175E-03 1.58636340547E-03 1.66885125583E-03 1.75561400269E-03 1.84687201223E-03 1.94285690496E-03 2.04381213108E-03 2.14999354897E-03 2.26167006613E-03 2.37912428220E-03 2.50265317143E-03 2.63256881200E-03 2.76919912353E-03 2.91288867320E-03 3.06399948076E-03 3.22291191243E-03 3.39002555953E-03 3.56576020828E-03 3.75055683276E-03 3.94487862469E-03 4.14921210683E-03 4.36406824407E-03 4.58998368228E-03 4.82752194387E-03 5.07727479246E-03 5.33986355698E-03 5.61594058666E-03 5.90619073787E-03 6.21133293842E-03 6.53212181981E-03 6.86934942464E-03 7.22384697774E-03 7.59648676896E-03 7.98818405379E-03 8.39989912244E-03 8.83263937106E-03 9.28746151833E-03 9.76547390826E-03 1.02678388704E-02 1.07957752275E-02 1.13505608800E-02 1.19335354755E-02 1.25461032471E-02 1.31897358736E-02 1.38659755372E-02 1.45764380327E-02 1.53228160406E-02 1.61068824673E-02 1.69304939766E-02 1.77955945719E-02 1.87042193478E-02 1.96584983679E-02 2.06606606332E-02 2.17130382287E-02 2.28180705390E-02 2.39783086597E-02 2.51964198574E-02 2.64751922157E-02 2.78175393736E-02 2.92265053724E-02 3.07052696350E-02 3.22571520613E-02 3.38856181686E-02 3.55942843998E-02 3.73869234487E-02 3.92674697230E-02 4.12400247684E-02 4.33088628707E-02 4.54784365518E-02 4.77533821781E-02 5.01385254680E-02 5.26388870866E-02 5.52596879700E-02 5.80063548596E-02 6.08845253241E-02 6.39000530406E-02 6.70590124419E-02 7.03677035305E-02 7.38326559613E-02 7.74606331927E-02 8.12586358277E-02 8.52339047985E-02 8.93939236713E-02 9.37464206739E-02 9.82993695689E-02 1.03060990142E-01 1.08039747355E-01 1.13244349823E-01 1.18683746776E-01 1.24367124103E-01 1.30303898554E-01 1.36503710754E-01 1.42976416166E-01 1.49732074230E-01 1.56780935515E-01 1.64133426240E-01 1.71800130695E-01 1.79791770425E-01 1.88119180914E-01 1.96793284475E-01 2.05825060193E-01 2.15225509483E-01 2.25005618022E-01 2.35176312885E-01 2.45748415200E-01 2.56732587423E-01 2.68139275553E-01 2.79978644969E-01 2.92260510744E-01 3.04994260672E-01 3.18188771934E-01 3.31852319979E-01 3.45992479775E-01 3.60616019008E-01 3.75728782460E-01 3.91335567796E-01 4.07439991716E-01 4.24044346853E-01 4.41149448345E-01 4.58754470698E-01 4.76856773728E-01 4.95451718464E-01 5.14532471940E-01 5.34089801858E-01 5.54111860117E-01 5.74583956715E-01 5.95488322972E-01 6.16803865972E-01 6.38505913520E-01 6.60565951805E-01 6.82951355692E-01 7.05625113688E-01 7.28545549076E-01 7.51666038575E-01 7.74934731642E-01 7.98294271931E-01 8.21681524850E-01 8.45027313648E-01 8.68256168726E-01 8.91286093343E-01 9.14028351914E-01 9.36387284389E-01 9.58260154381E-01 9.79537035650E-01 1.00010074548E+00 1.01982683082E+00 1.03858361674E+00 1.05623232439E+00 1.07262726864E+00 1.08761614380E+00 1.10104040833E+00 1.11273577779E+00 1.12253283675E+00 1.13025778010E+00 1.13573329338E+00 1.13877958283E+00 1.13921556348E+00 1.13686021469E+00 1.13153410942E+00 1.12306112421E+00 1.11127033248E+00 1.09599808414E+00 1.07709026926E+00 1.05440476241E+00 1.02781403866E+00 9.97207950112E-01 9.62496644363E-01 9.23613603742E-01 8.80518775944E-01 8.33201762101E-01 7.81685020362E-01 7.26027036646E-01 6.66325407207E-01 6.02719768896E-01 5.35394508473E-01 4.64581171969E-01 3.90560492616E-01 3.13663947088E-01 2.34274748520E-01 1.52828179850E-01 6.98111722128E-02 -1.42389667863E-02 -9.87367651483E-02 -1.83051822509E-01 -2.66513144474E-01 -3.48414635650E-01 -4.28021798117E-01 -5.04579662763E-01 -5.77321963436E-01 -6.45481544384E-01 -7.08301975042E-01 -7.65050335590E-01 -8.15031132922E-01 -8.57601320069E-01 -8.92186423103E-01 -9.18297843309E-01 -9.35551502786E-01 -9.43688159851E-01 -9.42595945520E-01 -9.32335992312E-01 -9.13172460034E-01 -8.85608848262E-01 -8.50433252256E-01 -8.08776222689E-01 -7.62663899761E-01 -7.09886431322E-01 -6.50536044995E-01 -5.84542015725E-01 -5.11980237622E-01 -4.33249924652E-01 -3.49356096558E-01 -2.62322083851E-01 -1.75797588537E-01 -9.59264620594E-02 -3.24105836814E-02 -1.51457691966E-03 1.71715203386E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 4.10595907247E-01 1 2 -1.51367241700E+00 2 2 -2.19580586023E+00 3 3 4.28396344438E+00 3 4 3.93533807561E+00 4 4 4.71416186257E+00 5 5 1.04780742473E+01 5 6 -1.15850352494E+01 6 6 1.33742465433E+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)) -4.29117299399E-01 Q_int 0.00000000000E+00 -6.21036575103E-12 -2.52679077598E-11 -5.78315332559E-11 -1.04586559461E-10 -1.66245687286E-10 -2.43550009681E-10 -3.37270055845E-10 -4.48206872563E-10 -5.77193143954E-10 -7.25094350985E-10 -8.92809972138E-10 -1.08127472667E-09 -1.29145986195E-09 -1.52437448643E-09 -1.78106694981E-09 -2.06262627209E-09 -2.37018362319E-09 -2.70491385489E-09 -3.06803708697E-09 -3.46082034936E-09 -3.88457928234E-09 -4.34067989679E-09 -4.83054039647E-09 -5.35563306475E-09 -5.91748621776E-09 -6.51768622642E-09 -7.15787960980E-09 -7.83977520212E-09 -8.56514639612E-09 -9.33583346539E-09 -1.01537459685E-08 -1.10208652373E-08 -1.19392469536E-08 -1.29110238154E-08 -1.39384082973E-08 -1.50236955081E-08 -1.61692661483E-08 -1.73775895719E-08 -1.86512269550E-08 -1.99928345763E-08 -2.14051672120E-08 -2.28910816506E-08 -2.44535403297E-08 -2.60956151014E-08 -2.78204911291E-08 -2.96314709204E-08 -3.15319785023E-08 -3.35255637413E-08 -3.56159068155E-08 -3.78068228432E-08 -4.01022666726E-08 -4.25063378402E-08 -4.50232857012E-08 -4.76575147405E-08 -5.04135900686E-08 -5.32962431094E-08 -5.63103774871E-08 -5.94610751185E-08 -6.27536025180E-08 -6.61934173225E-08 -6.97861750444E-08 -7.35377360600E-08 -7.74541728415E-08 -8.15417774418E-08 -8.58070692396E-08 -9.02568029551E-08 -9.48979769449E-08 -9.97378417856E-08 -1.04783909158E-07 -1.10043961037E-07 -1.15526059208E-07 -1.21238555109E-07 -1.27190100016E-07 -1.33389655588E-07 -1.39846504771E-07 -1.46570263091E-07 -1.53570890331E-07 -1.60858702619E-07 -1.68444384937E-07 -1.76339004063E-07 -1.84554021964E-07 -1.93101309654E-07 -2.01993161534E-07 -2.11242310234E-07 -2.20861941963E-07 -2.30865712400E-07 -2.41267763134E-07 -2.52082738676E-07 -2.63325804058E-07 -2.75012663051E-07 -2.87159577010E-07 -2.99783384374E-07 -3.12901520844E-07 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