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 3S 3 0 2.00 0.00000000000 1.35000000000 -9.45368662200 3P 3 1 6.00 0.00000000000 1.40000000000 -6.11955111500 3D 3 2 10.00 0.00000000000 1.60000000000 -0.76601173400 4S 4 0 2.00 0.00000000000 1.35000000000 -0.45757801400 4P 4 1 0.00 0.00000000000 1.40000000000 -0.09070357500 0 Version Number Zn Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 20.00000000000 Z valence -461.10805480100 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 943 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 3D 2 10.00 4S 0 2.00 4P 1 0.00 0.00000000000E+00 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-2.35679020713E-01 -2.45163240949E-01 -2.54944266096E-01 -2.65024874061E-01 -2.75407326730E-01 -2.86093328609E-01 -2.97083985382E-01 -3.08379759914E-01 -3.19980433647E-01 -3.31885063823E-01 -3.44091948428E-01 -3.56598587232E-01 -3.69401652612E-01 -3.82496956677E-01 -3.95879430864E-01 -4.09543102402E-01 -4.23481084756E-01 -4.37685567174E-01 -4.52147818632E-01 -4.66858194192E-01 -4.81806152883E-01 -4.96980286384E-01 -5.12368351424E-01 -5.27957320303E-01 -5.43733431700E-01 -5.59682259802E-01 -5.75788782397E-01 -5.92037465091E-01 -6.08412340607E-01 -6.24897099671E-01 -6.41475170725E-01 -6.58129802575E-01 -6.74844125971E-01 -6.91601204546E-01 -7.08384051170E-01 -7.25175610175E-01 -7.41958691591E-01 -7.58715835851E-01 -7.75429108754E-01 -7.92079789715E-01 -8.08647954159E-01 -8.25111906928E-01 -8.41447465557E-01 -8.57627045117E-01 -8.73618541754E-01 -8.89383965560E-01 -9.04877819440E-01 -9.20045176285E-01 -9.34819456632E-01 -9.49119869442E-01 -9.62848523057E-01 -9.75887202325E-01 -9.88093823077E-01 -9.99298611617E-01 -1.00930004829E+00 -1.01786068074E+00 -1.02470290606E+00 -1.02950490568E+00 -1.03189691990E+00 -1.03145815004E+00 -1.02771459471E+00 -1.02013823734E+00 -1.00814803467E+00 -9.91113270348E-01 -9.68359874183E-01 -9.39180402797E-01 -9.02848411222E-01 -8.58637965798E-01 -8.05849054850E-01 -7.43839547067E-01 -6.72064237195E-01 -5.90121220966E-01 -4.97805496725E-01 -3.95169088711E-01 -2.82586264319E-01 -1.60821369275E-01 -3.10955499668E-02 1.04852998241E-01 2.44722492693E-01 3.85624196364E-01 5.24094049829E-01 6.56153561840E-01 7.77436365660E-01 8.83398191756E-01 9.69627842084E-01 1.03227378838E+00 1.06859363852E+00 1.07761927895E+00 1.06090556598E+00 1.02328983874E+00 9.73526412891E-01 9.24564902714E-01 8.93100649820E-01 8.97822297783E-01 9.55489334914E-01 1.07358394384E+00 1.23752011424E+00 1.39146789112E+00 1.39282754985E+00 1.16580500115E+00 9.06423658127E-01 6.56107374752E-01 4.24812874668E-01 2.26894349800E-01 7.85244631974E-02 -2.67566916169E-03 -2.14437455573E-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 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 -6.84550620181E+00 1 2 2.84646070505E+00 2 2 6.86467954233E-01 3 3 -2.33348172947E+00 3 4 -5.09307259078E+00 4 4 8.54879094256E+00 5 5 2.93776644071E+01 5 6 -4.99421787459E+01 6 6 8.34747782468E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.10000000000E+00 2 1.10000000000E+00 3 1.10000000000E+00 4 1.10000000000E+00 5 1.10000000000E+00 1 1 0 i j (l(j)) 3.34102450430E-01 Q_int 0.00000000000E+00 1.32691290926E-12 5.39722857420E-12 1.23492855965E-11 2.23268737584E-11 3.54794316006E-11 5.19622509124E-11 7.19366883714E-11 9.55703845802E-11 1.23037490753E-10 1.54518903316E-10 1.90202506694E-10 2.30283424564E-10 2.74964279866E-10 3.24455463876E-10 3.78975414642E-10 4.38750905126E-10 5.04017341353E-10 5.75019070943E-10 6.52009702362E-10 7.35252435269E-10 8.25020402331E-10 9.21597022911E-10 1.02527636903E-09 1.13636354400E-09 1.25517507426E-09 1.38203931469E-09 1.51729686802E-09 1.66130101881E-09 1.81441818239E-09 1.97702836932E-09 2.14952566602E-09 2.33231873195E-09 2.52583131393E-09 2.73050277840E-09 2.94678866187E-09 3.17516124055E-09 3.41611011953E-09 3.67014284239E-09 3.93778552178E-09 4.21958349175E-09 4.51610198266E-09 4.82792681925E-09 5.15566514284E-09 5.49994615840E-09 5.86142190734E-09 6.24076806691E-09 6.63868477716E-09 7.05589749633E-09 7.49315788568E-09 7.95124472475E-09 8.43096485813E-09 8.93315417474E-09 9.45867862083E-09 1.00084352477E-08 1.05833532957E-08 1.11843953148E-08 1.18125583246E-08 1.24688750134E-08 1.31544149787E-08 1.38702860103E-08 1.46176354175E-08 1.53976514016E-08 1.62115644757E-08 1.70606489332E-08 1.79462243663E-08 1.88696572371E-08 1.98323625018E-08 2.08358052918E-08 2.18815026509E-08 2.29710253329E-08 2.41059996608E-08 2.52881094492E-08 2.65190979931E-08 2.78007701239E-08 2.91349943369E-08 3.05237049907E-08 3.19689045823E-08 3.34726660996E-08 3.50371354551E-08 3.66645340023E-08 3.83571611380E-08 4.01173969938E-08 4.19477052201E-08 4.38506358642E-08 4.58288283476E-08 4.78850145448E-08 5.00220219671E-08 5.22427770554E-08 5.45503085852E-08 5.69477511885E-08 5.94383489949E-08 6.20254593982E-08 6.47125569505E-08 6.75032373904E-08 7.04012218074E-08 7.34103609493E-08 7.65346396766E-08 7.97781815681E-08 8.31452536845E-08 8.66402714941E-08 9.02678039663E-08 9.40325788394E-08 9.79394880671E-08 1.01993593452E-07 1.06200132470E-07 1.10564524295E-07 1.15092376023E-07 1.19789489122E-07 1.24661866081E-07 1.29715717310E-07 1.34957468251E-07 1.40393766750E-07 1.46031490671E-07 1.51877755771E-07 1.57939923842E-07 1.64225611135E-07 1.70742697065E-07 1.77499333217E-07 1.84503952654E-07 1.91765279551E-07 1.99292339143E-07 2.07094468025E-07 2.15181324793E-07 2.23562901058E-07 2.32249532818E-07 2.41251912238E-07 2.50581099813E-07 2.60248536954E-07 2.70266059002E-07 2.80645908678E-07 2.91400750005E-07 3.02543682685E-07 3.14088256979E-07 3.26048489088E-07 3.38438877058E-07 3.51274417227E-07 3.64570621226E-07 3.78343533568E-07 3.92609749825E-07 4.07386435430E-07 4.22691345115E-07 4.38542843014E-07 4.54959923439E-07 4.71962232379E-07 4.89570089714E-07 5.07804512193E-07 5.26687237191E-07 5.46240747274E-07 5.66488295597E-07 5.87453932168E-07 6.09162531002E-07 6.31639818199E-07 6.54912400979E-07 6.79007797696E-07 7.03954468881E-07 7.29781849336E-07 7.56520381313E-07 7.84201548831E-07 8.12857913151E-07 8.42523149458E-07 8.73232084790E-07 9.05020737257E-07 9.37926356587E-07 9.71987466056E-07 1.00724390584E-06 1.04373687783E-06 1.08150899199E-06 1.12060431427E-06 1.16106841614E-06 1.20294842587E-06 1.24629308142E-06 1.29115278528E-06 1.33757966106E-06 1.38562761206E-06 1.43535238179E-06 1.48681161659E-06 1.54006493033E-06 1.59517397134E-06 1.65220249159E-06 1.71121641822E-06 1.77228392754E-06 1.83547552149E-06 1.90086410671E-06 1.96852507629E-06 2.03853639434E-06 2.11097868336E-06 2.18593531462E-06 2.26349250161E-06 2.34373939664E-06 2.42676819072E-06 2.51267421686E-06 2.60155605685E-06 2.69351565164E-06 2.78865841555E-06 2.88709335424E-06 2.98893318680E-06 3.09429447186E-06 3.20329773814E-06 3.31606761925E-06 3.43273299320E-06 3.55342712658E-06 3.67828782364E-06 3.80745758047E-06 3.94108374434E-06 4.07931867848E-06 4.22231993251E-06 4.37025041853E-06 4.52327859330E-06 4.68157864651E-06 4.84533069554E-06 5.01472098669E-06 5.18994210339E-06 5.37119318133E-06 5.55868013101E-06 5.75261586774E-06 5.95322054953E-06 6.16072182296E-06 6.37535507748E-06 6.59736370826E-06 6.82699938802E-06 7.06452234800E-06 7.31020166856E-06 7.56431557955E-06 7.82715177094E-06 8.09900771391E-06 8.38019099286E-06 8.67101964876E-06 8.97182253399E-06 9.28293967935E-06 9.60472267345E-06 9.93753505495E-06 1.02817527182E-05 1.06377643325E-05 1.10059717757E-05 1.13867905824E-05 1.17806504075E-05 1.21879955051E-05 1.26092852243E-05 1.30449945210E-05 1.34956144881E-05 1.39616529020E-05 1.44436347899E-05 1.49421030142E-05 1.54576188779E-05 1.59907627506E-05 1.65421347148E-05 1.71123552351E-05 1.77020658495E-05 1.83119298844E-05 1.89426331935E-05 1.95948849224E-05 2.02694182986E-05 2.09669914480E-05 2.16883882401E-05 2.24344191608E-05 2.32059222152E-05 2.40037638614E-05 2.48288399751E-05 2.56820768476E-05 2.65644322176E-05 2.74768963370E-05 2.84204930746E-05 2.93962810553E-05 3.04053548394E-05 3.14488461408E-05 3.25279250873E-05 3.36438015230E-05 3.47977263552E-05 3.59909929468E-05 3.72249385559E-05 3.85009458243E-05 3.98204443159E-05 4.11849121081E-05 4.25958774367E-05 4.40549203959E-05 4.55636746971E-05 4.71238294863E-05 4.87371312237E-05 5.04053856264E-05 5.21304596773E-05 5.39142837022E-05 5.57588535167E-05 5.76662326462E-05 5.96385546211E-05 6.16780253496E-05 6.37869255707E-05 6.59676133909E-05 6.82225269059E-05 7.05541869118E-05 7.29651997079E-05 7.54582599940E-05 7.80361538664E-05 8.07017619150E-05 8.34580624253E-05 8.63081346888E-05 8.92551624251E-05 9.23024373208E-05 9.54533626869E-05 9.87114572412E-05 1.02080359017E-04 1.05563829408E-04 1.09165757342E-04 1.12890163606E-04 1.16741205312E-04 1.20723180512E-04 1.24840532972E-04 1.29097857111E-04 1.33499903096E-04 1.38051582126E-04 1.42757971875E-04 1.47624322138E-04 1.52656060650E-04 1.57858799121E-04 1.63238339456E-04 1.68800680198E-04 1.74552023184E-04 1.80498780428E-04 1.86647581232E-04 1.93005279541E-04 1.99578961550E-04 2.06375953559E-04 2.13403830098E-04 2.20670422330E-04 2.28183826731E-04 2.35952414067E-04 2.43984838672E-04 2.52290048043E-04 2.60877292750E-04 2.69756136693E-04 2.78936467694E-04 2.88428508451E-04 2.98242827860E-04 3.08390352720E-04 3.18882379832E-04 3.29730588507E-04 3.40947053488E-04 3.52544258322E-04 3.64535109163E-04 3.76932949061E-04 3.89751572712E-04 4.03005241720E-04 4.16708700360E-04 4.30877191884E-04 4.45526475361E-04 4.60672843098E-04 4.76333138632E-04 4.92524775337E-04 5.09265755655E-04 5.26574690963E-04 5.44470822119E-04 5.62974040693E-04 5.82104910904E-04 6.01884692304E-04 6.22335363211E-04 6.43479644935E-04 6.65341026814E-04 6.87943792080E-04 7.11313044606E-04 7.35474736530E-04 7.60455696816E-04 7.86283660766E-04 8.12987300509E-04 8.40596256522E-04 8.69141170190E-04 8.98653717461E-04 9.29166643615E-04 9.60713799197E-04 9.93330177142E-04 1.02705195114E-03 1.06191651525E-03 1.09796252491E-03 1.13522993918E-03 1.17376006450E-03 1.21359559984E-03 1.25478068338E-03 1.29736094068E-03 1.34138353453E-03 1.38689721634E-03 1.43395237931E-03 1.48260111333E-03 1.53289726167E-03 1.58489647955E-03 1.63865629465E-03 1.69423616957E-03 1.75169756636E-03 1.81110401320E-03 1.87252117319E-03 1.93601691543E-03 2.00166138846E-03 2.06952709596E-03 2.13968897512E-03 2.21222447733E-03 2.28721365169E-03 2.36473923108E-03 2.44488672111E-03 2.52774449188E-03 2.61340387274E-03 2.70195925007E-03 2.79350816825E-03 2.88815143378E-03 2.98599322285E-03 3.08714119222E-03 3.19170659375E-03 3.29980439246E-03 3.41155338844E-03 3.52707634253E-03 3.64650010603E-03 3.76995575445E-03 3.89757872548E-03 4.02950896126E-03 4.16589105513E-03 4.30687440288E-03 4.45261335877E-03 4.60326739629E-03 4.75900127391E-03 4.91998520594E-03 5.08639503858E-03 5.25841243131E-03 5.43622504384E-03 5.62002672863E-03 5.81001772926E-03 6.00640488470E-03 6.20940183963E-03 6.41922926107E-03 6.63611506131E-03 6.86029462738E-03 7.09201105721E-03 7.33151540266E-03 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