Generated using Vanderbilt code, version 7 3 4 Author: unknown Generation date: 4 3 5 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 -0.75632761209 4S 4 0 2.00 10.00000000000 2.00000000000 -0.45285432461 0 Version Number Zn Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ B88 P86 BP Exchange-Correlation functional 12.00000000000 Z valence -126.65641480709 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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-6.55666987753E-03 -6.95972608601E-03 -7.38873413404E-03 -7.84542626714E-03 -8.33165206827E-03 -8.84938540114E-03 -9.40073296749E-03 -9.98794271602E-03 -1.06134127257E-02 -1.12797008210E-02 -1.19895345105E-02 -1.27458214282E-02 -1.35516604235E-02 -1.44103526800E-02 -1.53254148684E-02 -1.63005894826E-02 -1.73398609757E-02 -1.84474657366E-02 -1.96279095603E-02 -2.08859788426E-02 -2.22267583216E-02 -2.36556433696E-02 -2.51783581516E-02 -2.68009684936E-02 -2.85299002320E-02 -3.03719521460E-02 -3.23343141484E-02 -3.44245796525E-02 -3.66507631199E-02 -3.90213107339E-02 -4.15451167748E-02 -4.42315315785E-02 -4.70903752479E-02 -5.01319420825E-02 -5.33670088672E-02 -5.68068368078E-02 -6.04631691659E-02 -6.43482296484E-02 -6.84747092562E-02 -7.28557549622E-02 -7.75049446083E-02 -8.24362624657E-02 -8.76640583258E-02 -9.32030056724E-02 -9.90680409570E-02 -1.05274299520E-01 -1.11837029532E-01 -1.18771500412E-01 -1.26092885501E-01 -1.33816136392E-01 -1.41955827361E-01 -1.50525988934E-01 -1.59539907086E-01 -1.69009905977E-01 -1.78947098647E-01 -1.89361106711E-01 -2.00259755736E-01 -2.11648727847E-01 -2.23531190287E-01 -2.35907377188E-01 -2.48774145930E-01 -2.62124484257E-01 -2.75946992156E-01 -2.90225315430E-01 -3.04937556557E-01 -3.20055641342E-01 -3.35544670464E-01 -3.51362236234E-01 -3.67457737287E-01 -3.83771675651E-01 -4.00234973017E-01 -4.16768296473E-01 -4.33281433929E-01 -4.49672722974E-01 -4.65828565871E-01 -4.81623063841E-01 -4.96917788640E-01 -5.11561751964E-01 -5.25391589032E-01 -5.38232030411E-01 -5.49896687290E-01 -5.60189232859E-01 -5.68905011162E-01 -5.75833163813E-01 -5.80759308167E-01 -5.83468855976E-01 -5.83751002150E-01 -5.81403459981E-01 -5.76237952593E-01 -5.68086507132E-01 -5.56808519143E-01 -5.42298575757E-01 -5.24494931785E-01 -5.03388527697E-01 -4.79032335024E-01 -4.51550755217E-01 -4.21148708260E-01 -3.88119912876E-01 -3.52853776355E-01 -3.15840129043E-01 -2.77670940965E-01 -2.39037956328E-01 -2.00725083762E-01 -1.63594198597E-01 -1.28562963293E-01 -9.65731769058E-02 -6.85482588533E-02 -4.53385839054E-02 -2.76537786885E-02 -1.59816071457E-02 -1.04939997832E-02 -1.09419876584E-02 -1.65430812460E-02 -2.58668897770E-02 -3.67277435479E-02 -4.60967384773E-02 -5.00499745241E-02 -4.37748345366E-02 -2.16615554268E-02 2.24871546828E-02 9.50911365212E-02 2.02232586853E-01 3.48862635728E-01 5.37745866212E-01 7.68135518218E-01 1.03421291936E+00 1.32339511213E+00 1.61472907525E+00 1.87777013655E+00 2.07261489999E+00 2.15216525163E+00 2.06829835253E+00 1.78445509968E+00 1.29862594075E+00 6.80203844546E-01 1.48402375500E-01 -8.62593229280E-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 1.00249928848E+00 1 2 1.92040984697E+00 2 2 -1.58439064368E+00 3 3 -1.02870387432E+00 3 4 3.06413031448E+00 4 4 -9.01702417782E-01 5 5 6.30724198652E+01 5 6 -7.13319528231E+01 6 6 8.03855567524E+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)) -5.58767357095E-01 Q_int 0.00000000000E+00 5.80969392700E-12 2.36377076870E-11 5.41004380366E-11 9.78389878375E-11 1.55520076934E-10 2.27836985446E-10 3.15510530613E-10 4.19290078359E-10 5.39954590805E-10 6.78313710968E-10 8.35208885970E-10 1.01151453008E-09 1.20813922900E-09 1.42602698684E-09 1.66615851722E-09 1.92955258014E-09 2.21726736614E-09 2.53040192938E-09 2.87009767149E-09 3.23753987771E-09 3.63395930746E-09 4.06063384095E-09 4.51889018399E-09 5.01010563288E-09 5.53570990163E-09 6.09718701350E-09 6.69607725928E-09 7.33397922451E-09 8.01255188811E-09 8.73351679485E-09 9.49866030434E-09 1.03098359190E-08 1.11689666941E-08 1.20780477323E-08 1.30391487659E-08 1.40544168300E-08 1.51260790291E-08 1.62564454015E-08 1.74479118834E-08 1.87029633779E-08 2.00241769307E-08 2.14142250179E-08 2.28758789487E-08 2.44120123873E-08 2.60256049987E-08 2.77197462211E-08 2.94976391719E-08 3.13626046888E-08 3.33180855140E-08 3.53676506230E-08 3.75149997066E-08 3.97639678083E-08 4.21185301242E-08 4.45828069712E-08 4.71610689284E-08 4.98577421577E-08 5.26774139108E-08 5.56248382289E-08 5.87049418400E-08 6.19228302638E-08 6.52837941282E-08 6.87933157070E-08 7.24570756855E-08 7.62809601617E-08 8.02710678923E-08 8.44337177911E-08 8.87754566878E-08 9.33030673592E-08 9.80235768381E-08 1.02944265013E-07 1.08072673528E-07 1.13416614989E-07 1.18984182496E-07 1.24783759504E-07 1.30824030023E-07 1.37113989185E-07 1.43662954166E-07 1.50480575494E-07 1.57576848749E-07 1.64962126674E-07 1.72647131699E-07 1.80642968908E-07 1.88961139452E-07 1.97613554433E-07 2.06612549264E-07 2.15970898534E-07 2.25701831388E-07 2.35819047438E-07 2.46336733230E-07 2.57269579285E-07 2.68632797724E-07 2.80442140513E-07 2.92713918341E-07 3.05465020144E-07 3.18712933320E-07 3.32475764635E-07 3.46772261861E-07 3.61621836161E-07 3.77044585252E-07 3.93061317375E-07 4.09693576086E-07 4.26963665922E-07 4.44894678944E-07 4.63510522208E-07 4.82835946184E-07 5.02896574164E-07 5.23718932689E-07 5.45330483025E-07 5.67759653740E-07 5.91035874400E-07 6.15189610442E-07 6.40252399246E-07 6.66256887464E-07 6.93236869640E-07 7.21227328165E-07 7.50264474624E-07 7.80385792562E-07 8.11630081745E-07 8.44037503948E-07 8.77649630321E-07 9.12509490410E-07 9.48661622865E-07 9.86152127903E-07 1.02502872159E-06 1.06534079202E-06 1.10713945738E-06 1.15047762611E-06 1.19541005906E-06 1.24199343388E-06 1.29028641157E-06 1.34034970534E-06 1.39224615191E-06 1.44604078523E-06 1.50180091273E-06 1.55959619426E-06 1.61949872373E-06 1.68158311359E-06 1.74592658219E-06 1.81260904422E-06 1.88171320424E-06 1.95332465347E-06 2.02753196987E-06 2.10442682176E-06 2.18410407497E-06 2.26666190369E-06 2.35220190521E-06 2.44082921852E-06 2.53265264715E-06 2.62778478610E-06 2.72634215332E-06 2.82844532557E-06 2.93421907911E-06 3.04379253516E-06 3.15729931047E-06 3.27487767297E-06 3.39667070294E-06 3.52282645965E-06 3.65349815378E-06 3.78884432582E-06 3.92902903059E-06 4.07422202818E-06 4.22459898146E-06 4.38034166037E-06 4.54163815339E-06 4.70868308614E-06 4.88167784768E-06 5.06083082453E-06 5.24635764284E-06 5.43848141881E-06 5.63743301792E-06 5.84345132292E-06 6.05678351126E-06 6.27768534192E-06 6.50642145230E-06 6.74326566521E-06 6.98850130656E-06 7.24242153399E-06 7.50532967680E-06 7.77753958764E-06 8.05937600635E-06 8.35117493631E-06 8.65328403384E-06 8.96606301093E-06 9.28988405197E-06 9.62513224482E-06 9.97220602669E-06 1.03315176455E-05 1.07034936369E-05 1.10885753184E-05 1.14872192996E-05 1.18998980106E-05 1.23271002487E-05 1.27693317435E-05 1.32271157421E-05 1.37009936136E-05 1.41915254757E-05 1.46992908411E-05 1.52248892884E-05 1.57689411540E-05 1.63320882493E-05 1.69149946019E-05 1.75183472227E-05 1.81428568991E-05 1.87892590155E-05 1.94583144028E-05 2.01508102160E-05 2.08675608432E-05 2.16094088447E-05 2.23772259254E-05 2.31719139406E-05 2.39944059354E-05 2.48456672213E-05 2.57266964891E-05 2.66385269598E-05 2.75822275758E-05 2.85589042326E-05 2.95697010533E-05 3.06158017063E-05 3.16984307689E-05 3.28188551376E-05 3.39783854866E-05 3.51783777773E-05 3.64202348183E-05 3.77054078804E-05 3.90353983663E-05 4.04117595378E-05 4.18360983023E-05 4.33100770613E-05 4.48354156212E-05 4.64138931704E-05 4.80473503248E-05 4.97376912420E-05 5.14868858098E-05 5.32969719083E-05 5.51700577506E-05 5.71083243033E-05 5.91140277900E-05 6.11895022807E-05 6.33371623700E-05 6.55595059470E-05 6.78591170597E-05 7.02386688786E-05 7.27009267602E-05 7.52487514166E-05 7.78851021931E-05 8.06130404574E-05 8.34357331060E-05 8.63564561890E-05 8.93785986596E-05 9.25056662516E-05 9.57412854892E-05 9.90892078334E-05 1.02553313971E-04 1.06137618247E-04 1.09846273253E-04 1.13683574568E-04 1.17653965661E-04 1.21762042962E-04 1.26012561106E-04 1.30410438352E-04 1.34960762193E-04 1.39668795147E-04 1.44539980753E-04 1.49579949769E-04 1.54794526576E-04 1.60189735803E-04 1.65771809176E-04 1.71547192600E-04 1.77522553475E-04 1.83704788269E-04 1.90101030337E-04 1.96718658012E-04 2.03565302964E-04 2.10648858843E-04 2.17977490216E-04 2.25559641795E-04 2.33404047990E-04 2.41519742769E-04 2.49916069859E-04 2.58602693287E-04 2.67589608267E-04 2.76887152464E-04 2.86506017622E-04 2.96457261592E-04 3.06752320751E-04 3.17403022842E-04 3.28421600239E-04 3.39820703653E-04 3.51613416291E-04 3.63813268487E-04 3.76434252819E-04 3.89490839719E-04 4.02997993606E-04 4.16971189544E-04 4.31426430455E-04 4.46380264886E-04 4.61849805372E-04 4.77852747390E-04 4.94407388935E-04 5.11532650734E-04 5.29248097118E-04 5.47573957567E-04 5.66531148959E-04 5.86141298532E-04 6.06426767589E-04 6.27410675960E-04 6.49116927257E-04 6.71570234922E-04 6.94796149121E-04 7.18821084479E-04 7.43672348699E-04 7.69378172086E-04 7.95967737995E-04 8.23471214235E-04 8.51919785456E-04 8.81345686539E-04 9.11782237022E-04 9.43263876592E-04 9.75826201655E-04 1.00950600304E-03 1.04434130483E-03 1.08037140440E-03 1.11763691360E-03 1.15617980127E-03 1.19604343689E-03 1.23727263564E-03 1.27991370471E-03 1.32401449102E-03 1.36962443023E-03 1.41679459726E-03 1.46557775822E-03 1.51602842376E-03 1.56820290398E-03 1.62215936484E-03 1.67795788612E-03 1.73566052099E-03 1.79533135709E-03 1.85703657941E-03 1.92084453461E-03 1.98682579721E-03 2.05505323735E-03 2.12560209031E-03 2.19855002772E-03 2.27397723058E-03 2.35196646395E-03 2.43260315348E-03 2.51597546363E-03 2.60217437770E-03 2.69129377962E-03 2.78343053749E-03 2.87868458883E-03 2.97715902762E-03 3.07896019301E-03 3.18419775964E-03 3.29298482973E-03 3.40543802661E-03 3.52167758992E-03 3.64182747217E-03 3.76601543679E-03 3.89437315748E-03 4.02703631872E-03 4.16414471752E-03 4.30584236607E-03 4.45227759530E-03 4.60360315918E-03 4.75997633948E-03 4.92155905103E-03 5.08851794701E-03 5.26102452426E-03 5.43925522819E-03 5.62339155721E-03 5.81362016618E-03 6.01013296864E-03 6.21312723752E-03 6.42280570380E-03 6.63937665285E-03 6.86305401786E-03 7.09405746985E-03 7.33261250387E-03 7.57895052061E-03 7.83330890284E-03 8.09593108608E-03 8.36706662253E-03 8.64697123773E-03 8.93590687878E-03 9.23414175342E-03 9.54195035882E-03 9.85961349895E-03 1.01874182895E-02 1.05256581491E-02 1.08746327748E-02 1.12346481021E-02 1.16060162454E-02 1.19890554198E-02 1.23840898403E-02 1.27914495982E-02 1.32114705114E-02 1.36444939473E-02 1.40908666150E-02 1.45509403253E-02 1.50250717154E-02 1.55136219353E-02 1.60169562931E-02 1.65354438560E-02 1.70694570034E-02 1.76193709286E-02 1.81855630855E-02 1.87684125755E-02 1.93682994711E-02 1.99856040709E-02 2.06207060814E-02 2.12739837209E-02 2.19458127390E-02 2.26365653470E-02 2.33466090524E-02 2.40763053914E-02 2.48260085524E-02 2.55960638840E-02 2.63868062790E-02 2.71985584269E-02 2.80316289275E-02 2.88863102554E-02 2.97628765670E-02 3.06615813410E-02 3.15826548409E-02 3.25263013910E-02 3.34926964528E-02 3.44819834923E-02 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