Generated using Vanderbilt code, version 7 3 5 Author: unknown Generation date: 9 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 -4.00590673428 4P 4 1 6.00 10.00000000000 2.00000000000 -2.38591332570 4D 4 2 2.00 10.00000000000 2.20000000000 -0.26453768155 5S 5 0 2.00 10.00000000000 1.80000000000 -0.32628577644 5P 5 1 0.00 10.00000000000 2.00000000000 -0.10799354945 0 Version Number Zr Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 12.00000000000 Z valence -98.61631149800 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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5.20259196828E-04 5.47385357308E-04 5.75923124612E-04 6.05945763331E-04 6.37530311594E-04 6.70757792772E-04 7.05713410631E-04 7.42486772013E-04 7.81172098330E-04 8.21868479786E-04 8.64680109091E-04 9.09716546968E-04 9.57093005169E-04 1.00693061566E-03 1.05935675444E-03 1.11450534052E-03 1.17251718265E-03 1.23354032059E-03 1.29773039884E-03 1.36525104823E-03 1.43627429253E-03 1.51098097194E-03 1.58956119604E-03 1.67221479931E-03 1.75915184539E-03 1.85059313425E-03 1.94677074461E-03 2.04792860769E-03 2.15432308746E-03 2.26622362305E-03 2.38391337048E-03 2.50768988705E-03 2.63786587022E-03 2.77476987860E-03 2.91874715708E-03 3.07016044048E-03 3.22939083459E-03 3.39683871113E-03 3.57292468813E-03 3.75809058427E-03 3.95280050952E-03 4.15754192209E-03 4.37282678925E-03 4.59919278946E-03 4.83720454682E-03 5.08745496329E-03 5.35056657073E-03 5.62719297709E-03 5.91802035518E-03 6.22376901649E-03 6.54519503859E-03 6.88309197852E-03 7.23829265593E-03 7.61167100913E-03 8.00414405283E-03 8.41667388266E-03 8.85026981038E-03 9.30599054698E-03 9.78494652356E-03 1.02883022523E-02 1.08172788412E-02 1.13731565662E-02 1.19572775817E-02 1.25710487159E-02 1.32159443741E-02 1.38935095732E-02 1.46053630851E-02 1.53532006712E-02 1.61387984773E-02 1.69640165370E-02 1.78308023506E-02 1.87411946884E-02 1.96973274142E-02 2.07014335001E-02 2.17558491629E-02 2.28630180858E-02 2.40254958280E-02 2.52459543056E-02 2.65271864251E-02 2.78721108340E-02 2.92837767648E-02 3.07653690479E-02 3.23202131419E-02 3.39517803696E-02 3.56636931446E-02 3.74597303586E-02 3.93438327981E-02 4.13201086284E-02 4.33928389238E-02 4.55664832279E-02 4.78456851164E-02 5.02352777354E-02 5.27402893585E-02 5.53659487451E-02 5.81176906222E-02 6.10011607512E-02 6.40222211500E-02 6.71869547726E-02 7.05016702546E-02 7.39729060647E-02 7.76074345409E-02 8.14122652693E-02 8.53946482476E-02 8.95620761293E-02 9.39222862381E-02 9.84832614052E-02 1.03253230433E-01 1.08240667168E-01 1.13454288956E-01 1.18903053555E-01 1.24596155089E-01 1.30543018220E-01 1.36753291040E-01 1.43236836037E-01 1.50003719027E-01 1.57064196312E-01 1.64428699069E-01 1.72107815593E-01 1.80112270470E-01 1.88452900996E-01 1.97140630044E-01 2.06186435747E-01 2.15601316937E-01 2.25396254896E-01 2.35582170239E-01 2.46169875429E-01 2.57170021776E-01 2.68593041390E-01 2.80449082848E-01 2.92747941082E-01 3.05498980282E-01 3.18711050093E-01 3.32392394308E-01 3.46550551625E-01 3.61192248647E-01 3.76323283707E-01 3.91948402400E-01 4.08071163235E-01 4.24693794148E-01 4.41817038579E-01 4.59439991979E-01 4.77559927131E-01 4.96172109775E-01 5.15269602756E-01 5.34843060261E-01 5.54880510975E-01 5.75367131335E-01 5.96285008435E-01 6.17612894008E-01 6.39325948975E-01 6.61395480650E-01 6.83788672908E-01 7.06468310667E-01 7.29392500942E-01 7.52514391351E-01 7.75781889363E-01 7.99137383847E-01 8.22517472836E-01 8.45852699911E-01 8.69067304026E-01 8.92078985919E-01 9.14798697206E-01 9.37130455922E-01 9.58971195929E-01 9.80210655092E-01 1.00073131039E+00 1.02040836644E+00 1.03910980641E+00 1.05669651286E+00 1.07302246874E+00 1.08793504679E+00 1.10127539835E+00 1.11287895088E+00 1.12257602486E+00 1.13019258061E+00 1.13555110445E+00 1.13847164522E+00 1.13877300913E+00 1.13627412240E+00 1.13079556840E+00 1.12216130527E+00 1.11020056757E+00 1.09474995438E+00 1.07565570128E+00 1.05277613349E+00 1.02598429025E+00 9.95170709531E-01 9.60246354455E-01 9.21145659845E-01 8.77829669446E-01 8.30289229716E-01 7.78548197971E-01 7.22666616437E-01 6.62743796421E-01 5.98921248583E-01 5.31385390025E-01 4.60369949312E-01 3.86157987595E-01 3.09083445143E-01 2.29532121850E-01 1.47941994812E-01 6.48027774516E-02 -1.93453752394E-02 -1.03914105853E-01 -1.88270122393E-01 -2.71739569087E-01 -3.53613562281E-01 -4.33154937916E-01 -5.09606240376E-01 -5.82198963508E-01 -6.50164037115E-01 -7.12743535464E-01 -7.69203575110E-01 -8.18848366339E-01 -8.61035397011E-01 -8.95191760098E-01 -9.20831701003E-01 -9.37575563123E-01 -9.45170469707E-01 -9.43513305962E-01 -9.32676887512E-01 -9.12940633995E-01 -8.84827652689E-01 -8.49150901112E-01 -8.07072098153E-01 -7.60683601293E-01 -7.07671609504E-01 -6.48164563695E-01 -5.82113037611E-01 -5.09608579921E-01 -4.31057470565E-01 -3.47460339193E-01 -2.60821460438E-01 -1.74753888339E-01 -9.53444101733E-02 -3.22121761541E-02 -1.53537523365E-03 1.83586486815E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 4.11421196956E-01 1 2 -1.50808082463E+00 2 2 -2.17718011620E+00 3 3 4.28990239292E+00 3 4 3.96266628356E+00 4 4 4.76349605273E+00 5 5 1.05584651776E+01 5 6 -1.15766646082E+01 6 6 1.32556012355E+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)) -4.30879322767E-01 Q_int 0.00000000000E+00 -6.20628630960E-12 -2.52513098727E-11 -5.77935450984E-11 -1.04517859040E-10 -1.66136484452E-10 -2.43390027477E-10 -3.37048511174E-10 -4.47912456138E-10 -5.76813999518E-10 -7.24618053767E-10 -8.92223506521E-10 -1.08056446304E-09 -1.29061153271E-09 -1.52337316112E-09 -1.77989700933E-09 -2.06127138199E-09 -2.36862670599E-09 -2.70313706137E-09 -3.06602176645E-09 -3.45854701887E-09 -3.88202759470E-09 -4.33782860751E-09 -4.82736732950E-09 -5.35211507691E-09 -5.91359916196E-09 -6.51340491354E-09 -7.15317776913E-09 -7.83462544048E-09 -8.55952015542E-09 -9.32970097872E-09 -1.01470762145E-08 -1.10136258934E-08 -1.19314043467E-08 -1.29025428713E-08 -1.39292524889E-08 -1.50138268004E-08 -1.61586449426E-08 -1.73661746473E-08 -1.86389754084E-08 -1.99797017596E-08 -2.13911066677E-08 -2.28760450445E-08 -2.44374773818E-08 -2.60784735138E-08 -2.78022165115E-08 -2.96120067135E-08 -3.15112658973E-08 -3.35035415977E-08 -3.55925115755E-08 -3.77819884428E-08 -4.00759244500E-08 -4.24784164406E-08 -4.49937109787E-08 -4.76262096560E-08 -5.03804745841E-08 -5.32612340790E-08 -5.62733885440E-08 -5.94220165575E-08 -6.27123811746E-08 -6.61499364471E-08 -6.97403341725E-08 -7.34894308775E-08 -7.74032950455E-08 -8.14882145964E-08 -8.57507046263E-08 -9.01975154185E-08 -9.48356407324E-08 -9.96723263822E-08 -1.04715079114E-07 -1.09971675791E-07 -1.15450172904E-07 -1.21158916404E-07 -1.27106551884E-07 -1.33302035117E-07 -1.39754642952E-07 -1.46473984598E-07 -1.53470013294E-07 -1.60753038394E-07 -1.68333737861E-07 -1.76223171202E-07 -1.84432792857E-07 -1.92974466040E-07 -2.01860477078E-07 -2.11103550237E-07 -2.20716863063E-07 -2.30714062266E-07 -2.41109280146E-07 -2.51917151593E-07 -2.63152831680E-07 -2.74832013860E-07 -2.86970948808E-07 -2.99586463901E-07 -3.12695983388E-07 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