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 2.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3D 3 2 10.00 10.00000000000 2.00000000000 -0.74532881798 4S 4 0 2.00 10.00000000000 2.00000000000 -0.43943081956 0 Version Number Zn Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 12.00000000000 Z valence -126.50169703685 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 869 Number of points in mesh 2 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3D 2 10.00 4S 0 2.00 0.00000000000E+00 1.41236030267E-06 2.84886293360E-06 4.30992057220E-06 5.79595295206E-06 7.30738698153E-06 8.84465686636E-06 1.04082042344E-05 1.19984782627E-05 1.36159358060E-05 1.52610415287E-05 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-6.25825580672E-03 -6.65291056141E-03 -7.07365026392E-03 -7.52225742466E-03 -8.00063669438E-03 -8.51082344188E-03 -9.05499207290E-03 -9.63546509090E-03 -1.02547225332E-02 -1.09154122132E-02 -1.16203598331E-02 -1.23725805830E-02 -1.31752899535E-02 -1.40319171568E-02 -1.49461157058E-02 -1.59217792851E-02 -1.69630523678E-02 -1.80743475280E-02 -1.92603569273E-02 -2.05260704255E-02 -2.18767878324E-02 -2.33181378849E-02 -2.48560907387E-02 -2.64969774770E-02 -2.82475027548E-02 -3.01147640430E-02 -3.21062640918E-02 -3.42299292376E-02 -3.64941206817E-02 -3.89076516047E-02 -4.14797956314E-02 -4.42203017153E-02 -4.71393991189E-02 -5.02478069189E-02 -5.35567367866E-02 -5.70778917982E-02 -6.08234662849E-02 -6.48061333395E-02 -6.90390355670E-02 -7.35357611272E-02 -7.83103208404E-02 -8.33771090011E-02 -8.87508634036E-02 -9.44466063630E-02 -1.00479582623E-01 -1.06865175477E-01 -1.13618817084E-01 -1.20755873793E-01 -1.28291522208E-01 -1.36240596839E-01 -1.44617425088E-01 -1.53435630127E-01 -1.62707915159E-01 -1.72445817392E-01 -1.82659429988E-01 -1.93357100152E-01 -2.04545084031E-01 -2.16227177954E-01 -2.28404302491E-01 -2.41074060593E-01 -2.54230247290E-01 -2.67862332685E-01 -2.81954897300E-01 -2.96487043740E-01 -3.11431764126E-01 -3.26755291623E-01 -3.42416416904E-01 -3.58365801343E-01 -3.74545272973E-01 -3.90887139136E-01 -4.07313509613E-01 -4.23735666754E-01 -4.40053489426E-01 -4.56154960353E-01 -4.71915793325E-01 -4.87199194905E-01 -5.01855822995E-01 -5.15723958967E-01 -5.28629964996E-01 -5.40389055142E-01 -5.50806459533E-01 -5.59679015246E-01 -5.66797274249E-01 -5.71948160054E-01 -5.74918264830E-01 -5.75497815635E-01 -5.73485385105E-01 -5.68693359339E-01 -5.60954207022E-01 -5.50127519154E-01 -5.36107807735E-01 -5.18832957889E-01 -4.98293222558E-01 -4.74540545717E-01 -4.47697940036E-01 -4.17968555401E-01 -3.85643940180E-01 -3.51110912460E-01 -3.14856275960E-01 -2.77468517399E-01 -2.39635418929E-01 -2.02136423152E-01 -1.65828403452E-01 -1.31623444729E-01 -1.00457141673E-01 -7.32460181447E-02 -5.08327806395E-02 -3.39185160814E-02 -2.29814585338E-02 -1.81828832222E-02 -1.92618924445E-02 -2.54226420285E-02 -3.52198240079E-02 -4.64511874959E-02 -5.60695594535E-02 -6.01311853270E-02 -5.38023055676E-02 -3.14513109917E-02 1.31406615335E-02 8.64132408437E-02 1.94464448922E-01 3.42254274944E-01 5.32545244717E-01 7.64572668931E-01 1.03247819308E+00 1.32361095970E+00 1.61691554829E+00 1.88180579386E+00 2.07819741004E+00 2.15878036552E+00 2.07521296201E+00 1.79076098179E+00 1.30337901993E+00 6.82717390586E-01 1.48907770039E-01 -8.71533001545E-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 9 Number of nonzero Dij 1 1 1.01526654854E+00 1 2 1.89987860589E+00 2 2 -1.55802805985E+00 3 3 -1.01752633817E+00 3 4 3.04509021289E+00 4 4 -8.85152984207E-01 5 5 6.28863970299E+01 5 6 -7.11074956901E+01 6 6 8.01163401673E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 8.00000000000E-01 2 8.00000000000E-01 3 8.00000000000E-01 4 8.00000000000E-01 5 8.00000000000E-01 1 1 0 i j (l(j)) -5.57439686553E-01 Q_int 0.00000000000E+00 5.85470860905E-12 2.38208574208E-11 5.45196191583E-11 9.85970640780E-11 1.56725077904E-10 2.29602312431E-10 3.17955169936E-10 4.22538822581E-10 5.44138268044E-10 6.83569422619E-10 8.41680253131E-10 1.01935194899E-09 1.21750013580E-09 1.43707613200E-09 1.67906824999E-09 1.94450314333E-09 2.23444720162E-09 2.55000799473E-09 2.89233576808E-09 3.26262499076E-09 3.66211595836E-09 4.09209645236E-09 4.55390345815E-09 5.04892494362E-09 5.57860170048E-09 6.14442925050E-09 6.74795981897E-09 7.39080437758E-09 8.07463475937E-09 8.80118584798E-09 9.57225784410E-09 1.03897186115E-08 1.12555061056E-08 1.21716308876E-08 1.31401787264E-08 1.41633132928E-08 1.52432789475E-08 1.63824036273E-08 1.75831018327E-08 1.88478777202E-08 2.01793283031E-08 2.15801467643E-08 2.30531258858E-08 2.46011615974E-08 2.62272566512E-08 2.79345244231E-08 2.97261928488E-08 3.16056084967E-08 3.35762407838E-08 3.56416863389E-08 3.78056735189E-08 4.00720670817E-08 4.24448730243E-08 4.49282435887E-08 4.75264824432E-08 5.02440500444E-08 5.30855691873E-08 5.60558307481E-08 5.91597996284E-08 6.24026209063E-08 6.57896262028E-08 6.93263402693E-08 7.30184878062E-08 7.68720005185E-08 8.08930244174E-08 8.50879273765E-08 8.94633069522E-08 9.40259984754E-08 9.87830834261E-08 1.03741898099E-07 1.08910042572E-07 1.14295389985E-07 1.19906096145E-07 1.25750609463E-07 1.31837681237E-07 1.38176376294E-07 1.44776084000E-07 1.51646529659E-07 1.58797786299E-07 1.66240286877E-07 1.73984836905E-07 1.82042627509E-07 1.90425248956E-07 1.99144704635E-07 2.08213425539E-07 2.17644285237E-07 2.27450615376E-07 2.37646221715E-07 2.48245400722E-07 2.59262956742E-07 2.70714219764E-07 2.82615063804E-07 2.94981925929E-07 3.07831825936E-07 3.21182386718E-07 3.35051855337E-07 3.49459124827E-07 3.64423756753E-07 3.79966004556E-07 3.96106837701E-07 4.12867966672E-07 4.30271868825E-07 4.48341815144E-07 4.67101897924E-07 4.86577059407E-07 5.06793121421E-07 5.27776816041E-07 5.49555817310E-07 5.72158774068E-07 5.95615343910E-07 6.19956228326E-07 6.45213209055E-07 6.71419185707E-07 6.98608214672E-07 7.26815549397E-07 7.56077682041E-07 7.86432386585E-07 8.17918763426E-07 8.50577285522E-07 8.84449846131E-07 9.19579808203E-07 9.56012055486E-07 9.93793045396E-07 1.03297086372E-06 1.07359528122E-06 1.11571781216E-06 1.15939177494E-06 1.20467235472E-06 1.25161666830E-06 1.30028383119E-06 1.35073502704E-06 1.40303357946E-06 1.45724502629E-06 1.51343719648E-06 1.57168028964E-06 1.63204695829E-06 1.69461239298E-06 1.75945441041E-06 1.82665354445E-06 1.89629314052E-06 1.96845945299E-06 2.04324174620E-06 2.12073239873E-06 2.20102701147E-06 2.28422451932E-06 2.37042730676E-06 2.45974132747E-06 2.55227622802E-06 2.64814547586E-06 2.74746649177E-06 2.85036078679E-06 2.95695410402E-06 3.06737656516E-06 3.18176282230E-06 3.30025221473E-06 3.42298893140E-06 3.55012217882E-06 3.68180635483E-06 3.81820122838E-06 3.95947212548E-06 4.10579012161E-06 4.25733224080E-06 4.41428166145E-06 4.57682792946E-06 4.74516717854E-06 4.91950235824E-06 5.10004346982E-06 5.28700781022E-06 5.48062022453E-06 5.68111336712E-06 5.88872797181E-06 6.10371313135E-06 6.32632658655E-06 6.55683502543E-06 6.79551439261E-06 7.04265020946E-06 7.29853790525E-06 7.56348315975E-06 7.83780225764E-06 8.12182245515E-06 8.41588235934E-06 8.72033232052E-06 9.03553483811E-06 9.36186498058E-06 9.69971081986E-06 1.00494738807E-05 1.04115696056E-05 1.07864278356E-05 1.11744933080E-05 1.15762261707E-05 1.19921025150E-05 1.24226149259E-05 1.28682730522E-05 1.33296041957E-05 1.38071539212E-05 1.43014866865E-05 1.48131864958E-05 1.53428575738E-05 1.58911250645E-05 1.64586357531E-05 1.70460588134E-05 1.76540865802E-05 1.82834353496E-05 1.89348462053E-05 1.96090858745E-05 2.03069476127E-05 2.10292521196E-05 2.17768484856E-05 2.25506151715E-05 2.33514610222E-05 2.41803263144E-05 2.50381838412E-05 2.59260400339E-05 2.68449361215E-05 2.77959493315E-05 2.87801941312E-05 2.97988235116E-05 3.08530303157E-05 3.19440486127E-05 3.30731551190E-05 3.42416706685E-05 3.54509617330E-05 3.67024419952E-05 3.79975739756E-05 3.93378707155E-05 4.07248975173E-05 4.21602737456E-05 4.36456746888E-05 4.51828334859E-05 4.67735431185E-05 4.84196584719E-05 5.01230984664E-05 5.18858482620E-05 5.37099615389E-05 5.55975628556E-05 5.75508500888E-05 5.95720969560E-05 6.16636556251E-05 6.38279594135E-05 6.60675255795E-05 6.83849582092E-05 7.07829512021E-05 7.32642913601E-05 7.58318615803E-05 7.84886441586E-05 8.12377242057E-05 8.40822931800E-05 8.70256525409E-05 9.00712175280E-05 9.32225210677E-05 9.64832178152E-05 9.98570883328E-05 1.03348043412E-04 1.06960128541E-04 1.10697528528E-04 1.14564572280E-04 1.18565737743E-04 1.22705657013E-04 1.26989121618E-04 1.31421087986E-04 1.36006683089E-04 1.40751210289E-04 1.45660155376E-04 1.50739192812E-04 1.55994192190E-04 1.61431224906E-04 1.67056571068E-04 1.72876726624E-04 1.78898410744E-04 1.85128573448E-04 1.91574403486E-04 1.98243336493E-04 2.05143063413E-04 2.12281539211E-04 2.19666991876E-04 2.27307931728E-04 2.35213161040E-04 2.43391783977E-04 2.51853216879E-04 2.60607198879E-04 2.69663802884E-04 2.79033446918E-04 2.88726905851E-04 2.98755323511E-04 3.09130225211E-04 3.19863530682E-04 3.30967567448E-04 3.42455084634E-04 3.54339267242E-04 3.66633750896E-04 3.79352637075E-04 3.92510508851E-04 4.06122447146E-04 4.20204047522E-04 4.34771437531E-04 4.49841294623E-04 4.65430864654E-04 4.81557980990E-04 4.98241084237E-04 5.15499242618E-04 5.33352173008E-04 5.51820262654E-04 5.70924591599E-04 5.90686955825E-04 6.11129891149E-04 6.32276697885E-04 6.54151466289E-04 6.76779102830E-04 7.00185357286E-04 7.24396850712E-04 7.49441104283E-04 7.75346569056E-04 8.02142656665E-04 8.29859770978E-04 8.58529340744E-04 8.88183853254E-04 9.18856889048E-04 9.50583157689E-04 9.83398534638E-04 1.01734009926E-03 1.05244617397E-03 1.08875636461E-03 1.12631160196E-03 1.16515418458E-03 1.20532782287E-03 1.24687768447E-03 1.28985044095E-03 1.33429431591E-03 1.38025913445E-03 1.42779637408E-03 1.47695921706E-03 1.52780260423E-03 1.58038329038E-03 1.63475990111E-03 1.69099299132E-03 1.74914510522E-03 1.80928083803E-03 1.87146689929E-03 1.93577217781E-03 2.00226780839E-03 2.07102724019E-03 2.14212630682E-03 2.21564329823E-03 2.29165903430E-03 2.37025694026E-03 2.45152312382E-03 2.53554645417E-03 2.62241864269E-03 2.71223432546E-03 2.80509114758E-03 2.90108984922E-03 3.00033435343E-03 3.10293185568E-03 3.20899291506E-03 3.31863154718E-03 3.43196531868E-03 3.54911544324E-03 3.67020687917E-03 3.79536842840E-03 3.92473283677E-03 4.05843689565E-03 4.19662154463E-03 4.33943197529E-03 4.48701773585E-03 4.63953283655E-03 4.79713585562E-03 4.95999004560E-03 5.12826343990E-03 5.30212895930E-03 5.48176451813E-03 5.66735312991E-03 5.85908301213E-03 6.05714768977E-03 6.26174609738E-03 6.47308267909E-03 6.69136748629E-03 6.91681627250E-03 7.14965058482E-03 7.39009785155E-03 7.63839146522E-03 7.89477086061E-03 8.15948158679E-03 8.43277537263E-03 8.71491018497E-03 9.00615027832E-03 9.30676623552E-03 9.61703499800E-03 9.93723988475E-03 1.02676705987E-02 1.06086232195E-02 1.09604001806E-02 1.13233102306E-02 1.16976683751E-02 1.20837958003E-02 1.24820197734E-02 1.28926735203E-02 1.33160960776E-02 1.37526321161E-02 1.42026317349E-02 1.46664502223E-02 1.51444477817E-02 1.56369892188E-02 1.61444435878E-02 1.66671837935E-02 1.72055861447E-02 1.77600298570E-02 1.83308964993E-02 1.89185693814E-02 1.95234328772E-02 2.01458716803E-02 2.07862699850E-02 2.14450105896E-02 2.21224739155E-02 2.28190369363E-02 2.35350720110E-02 2.42709456148E-02 2.50270169611E-02 2.58036365065E-02 2.66011443324E-02 2.74198683947E-02 2.82601226333E-02 2.91222049328E-02 3.00063949251E-02 3.09129516243E-02 3.18421108843E-02 3.27940826679E-02 3.37690481164E-02 3.47671564092E-02 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