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 -9.47561163600 3P 3 1 6.00 0.00000000000 1.40000000000 -6.11920321500 3D 3 2 10.00 0.00000000000 1.60000000000 -0.74740161200 4S 4 0 2.00 0.00000000000 1.35000000000 -0.44086274800 4P 4 1 0.00 0.00000000000 1.40000000000 -0.07904201700 0 Version Number Zn Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 20.00000000000 Z valence -461.13060614300 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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-2.31040665246E-02 -2.42411500802E-02 -2.54325059889E-02 -2.66805799857E-02 -2.79879163394E-02 -2.93571592519E-02 -3.07910572094E-02 -3.22924640594E-02 -3.38643434936E-02 -3.55097699624E-02 -3.72319328252E-02 -3.90341377055E-02 -4.09198091244E-02 -4.28924933546E-02 -4.49558592460E-02 -4.71137015010E-02 -4.93699407489E-02 -5.17286266623E-02 -5.41939371799E-02 -5.67701811707E-02 -5.94617969728E-02 -6.22733543214E-02 -6.52095519215E-02 -6.82752186490E-02 -7.14753098936E-02 -7.48149076828E-02 -7.82992163042E-02 -8.19335595950E-02 -8.57233774715E-02 -8.96742192656E-02 -9.37917400967E-02 -9.80816918181E-02 -1.02549917368E-01 -1.07202339860E-01 -1.12044954507E-01 -1.17083815313E-01 -1.22325024735E-01 -1.27774717226E-01 -1.33439046604E-01 -1.39324166316E-01 -1.45436213672E-01 -1.51781287668E-01 -1.58365428097E-01 -1.65194592684E-01 -1.72274630031E-01 -1.79611254982E-01 -1.87210017050E-01 -1.95076272738E-01 -2.03215150111E-01 -2.11631517556E-01 -2.20329945176E-01 -2.29314670309E-01 -2.38589555460E-01 -2.48158051654E-01 -2.58023153680E-01 -2.68187360983E-01 -2.78652632887E-01 -2.89420345856E-01 -3.00491251898E-01 -3.11865433356E-01 -3.23542264452E-01 -3.35520367847E-01 -3.47797579746E-01 -3.60370911102E-01 -3.73236518959E-01 -3.86389674540E-01 -3.99824743911E-01 -4.13535166326E-01 -4.27513446784E-01 -4.41751148189E-01 -4.56238898872E-01 -4.70966402630E-01 -4.85922461629E-01 -5.01095010214E-01 -5.16471153978E-01 -5.32037227166E-01 -5.47778851671E-01 -5.63681015436E-01 -5.79728150289E-01 -5.95904227490E-01 -6.12192848918E-01 -6.28577351106E-01 -6.45040898827E-01 -6.61566582650E-01 -6.78137495816E-01 -6.94736801328E-01 -7.11347764845E-01 -7.27953752852E-01 -7.44538183477E-01 -7.61084406338E-01 -7.77575511662E-01 -7.93994031232E-01 -8.10321530293E-01 -8.26538048180E-01 -8.42621383619E-01 -8.58546177695E-01 -8.74282788307E-01 -8.89795907800E-01 -9.05042916774E-01 -9.19971928039E-01 -9.34519518962E-01 -9.48608115408E-01 -9.62143032532E-01 -9.75009167995E-01 -9.87067357476E-01 -9.98150441227E-01 -1.00805907982E+00 -1.01655742689E+00 -1.02336876034E+00 -1.02817125792E+00 -1.03059411057E+00 -1.03021426694E+00 -1.02655412432E+00 -1.01908059380E+00 -1.00720600301E+00 -9.90291415477E-01 -9.67652987007E-01 -9.38572074775E-01 -9.02309852857E-01 -8.58127209608E-01 -8.05310708569E-01 -7.43205287721E-01 -6.71254256834E-01 -5.89046849960E-01 -4.96373231130E-01 -3.93286235503E-01 -2.80168377341E-01 -1.57801577142E-01 -2.74357598373E-02 1.09149209628E-01 2.49595731236E-01 3.90944599958E-01 5.29647304744E-01 6.61629270959E-01 7.82421060361E-01 8.87375960097E-01 9.71992248126E-01 1.03235538604E+00 1.06570777306E+00 1.07113876129E+00 1.05036177151E+00 1.00850319867E+00 9.54762188647E-01 9.02701156407E-01 8.69780469847E-01 8.75538687343E-01 9.37514577723E-01 1.06360091313E+00 1.23872306493E+00 1.40485796074E+00 1.41350549887E+00 1.18538544935E+00 9.22811574233E-01 6.68848302306E-01 4.33609070930E-01 2.31882717935E-01 8.03628002186E-02 -2.70668873332E-03 -2.11686760158E-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 -6.92790402692E+00 1 2 2.88630028926E+00 2 2 6.60982550637E-01 3 3 -2.50683290514E+00 3 4 -4.96515193826E+00 4 4 8.42025244341E+00 5 5 2.91007086158E+01 5 6 -4.93568928310E+01 6 6 8.22847414941E+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)) 3.36733148098E-01 Q_int 0.00000000000E+00 1.34011446276E-12 5.45092599570E-12 1.24721495413E-11 2.25490054569E-11 3.58324190583E-11 5.24792271439E-11 7.26523917409E-11 9.65212213204E-11 1.24261599740E-10 1.56056223177E-10 1.92094845333E-10 2.32574531183E-10 2.77699919580E-10 3.27683494996E-10 3.82745868737E-10 4.43116069943E-10 5.09031846713E-10 5.80739977699E-10 6.58496594537E-10 7.42567515477E-10 8.33228590603E-10 9.30766059038E-10 1.03547691854E-09 1.14766930794E-09 1.26766290280E-09 1.39578932482E-09 1.53239256544E-09 1.67782942405E-09 1.83246996147E-09 1.99669796903E-09 2.17091145395E-09 2.35552314144E-09 2.55096099425E-09 2.75766875007E-09 2.97610647760E-09 3.20675115174E-09 3.45009724873E-09 3.70665736172E-09 3.97696283767E-09 4.26156443624E-09 4.56103301128E-09 4.87596021596E-09 5.20695923208E-09 5.55466552461E-09 5.91973762218E-09 6.30285792441E-09 6.70473353708E-09 7.12609713608E-09 7.56770786099E-09 8.03035223949E-09 8.51484514352E-09 9.02203077833E-09 9.55278370553E-09 1.01080099013E-08 1.06886478509E-08 1.12956696810E-08 1.19300823305E-08 1.25929287619E-08 1.32852892144E-08 1.40082824991E-08 1.47630673402E-08 1.55508437603E-08 1.63728545150E-08 1.72303865758E-08 1.81247726636E-08 1.90573928354E-08 2.00296761252E-08 2.10431022408E-08 2.20992033192E-08 2.31995657419E-08 2.43458320122E-08 2.55397026973E-08 2.67829384360E-08 2.80773620165E-08 2.94248605236E-08 3.08273875611E-08 3.22869655488E-08 3.38056880993E-08 3.53857224746E-08 3.70293121288E-08 3.87387793353E-08 4.05165279061E-08 4.23650460025E-08 4.42869090425E-08 4.62847827072E-08 4.83614260509E-08 5.05196947160E-08 5.27625442586E-08 5.50930335880E-08 5.75143285226E-08 6.00297054682E-08 6.26425552215E-08 6.53563869034E-08 6.81748320264E-08 7.11016487016E-08 7.41407259883E-08 7.72960883923E-08 8.05719005185E-08 8.39724718808E-08 8.75022618773E-08 9.11658849343E-08 9.49681158268E-08 9.89138951791E-08 1.03008335154E-07 1.07256725335E-07 1.11664538811E-07 1.16237438467E-07 1.20981283485E-07 1.25902136077E-07 1.31006268439E-07 1.36300169942E-07 1.41790554570E-07 1.47484368617E-07 1.53388798633E-07 1.59511279655E-07 1.65859503708E-07 1.72441428599E-07 1.79265287015E-07 1.86339595920E-07 1.93673166285E-07 2.01275113140E-07 2.09154865967E-07 2.17322179461E-07 2.25787144635E-07 2.34560200325E-07 2.43652145071E-07 2.53074149409E-07 2.62837768582E-07 2.72954955682E-07 2.83438075234E-07 2.94299917256E-07 3.05553711779E-07 3.17213143877E-07 3.29292369200E-07 3.41806030036E-07 3.54769271920E-07 3.68197760813E-07 3.82107700853E-07 3.96515852724E-07 4.11439552640E-07 4.26896731974E-07 4.42905937567E-07 4.59486352707E-07 4.76657818841E-07 4.94440858014E-07 5.12856696072E-07 5.31927286657E-07 5.51675336015E-07 5.72124328648E-07 5.93298553839E-07 6.15223133077E-07 6.37924048412E-07 6.61428171781E-07 6.85763295321E-07 7.10958162718E-07 7.37042501622E-07 7.64047057159E-07 7.92003626582E-07 8.20945095108E-07 8.50905472957E-07 8.81919933665E-07 9.14024853688E-07 9.47257853354E-07 9.81657839210E-07 1.01726504780E-06 1.05412109094E-06 1.09226900253E-06 1.13175328692E-06 1.17261996899E-06 1.21491664586E-06 1.25869254043E-06 1.30399855661E-06 1.35088733662E-06 1.39941332004E-06 1.44963280496E-06 1.50160401127E-06 1.55538714592E-06 1.61104447059E-06 1.66864037151E-06 1.72824143177E-06 1.78991650594E-06 1.85373679739E-06 1.91977593812E-06 1.98811007131E-06 2.05881793673E-06 2.13198095900E-06 2.20768333886E-06 2.28601214754E-06 2.36705742433E-06 2.45091227746E-06 2.53767298840E-06 2.62743911975E-06 2.72031362667E-06 2.81640297224E-06 2.91581724663E-06 3.01867029038E-06 3.12507982177E-06 3.23516756866E-06 3.34905940464E-06 3.46688548994E-06 3.58878041702E-06 3.71488336116E-06 3.84533823614E-06 3.98029385518E-06 4.11990409741E-06 4.26432807988E-06 4.41373033554E-06 4.56828099710E-06 4.72815598731E-06 4.89353721549E-06 5.06461278095E-06 5.24157718312E-06 5.42463153890E-06 5.61398380739E-06 5.80984902221E-06 6.01244953171E-06 6.22201524735E-06 6.43878390045E-06 6.66300130774E-06 6.89492164582E-06 7.13480773498E-06 7.38293133266E-06 7.63957343682E-06 7.90502459965E-06 8.17958525187E-06 8.46356603805E-06 8.75728816333E-06 9.06108375184E-06 9.37529621735E-06 9.70028064640E-06 1.00364041945E-05 1.03840464958E-05 1.07436000864E-05 1.11154708424E-05 1.15000784327E-05 1.18978567865E-05 1.23092545781E-05 1.27347357265E-05 1.31747799130E-05 1.36298831162E-05 1.41005581644E-05 1.45873353083E-05 1.50907628111E-05 1.56114075604E-05 1.61498556996E-05 1.67067132814E-05 1.72826069435E-05 1.78781846063E-05 1.84941161956E-05 1.91310943888E-05 1.97898353866E-05 2.04710797111E-05 2.11755930310E-05 2.19041670142E-05 2.26576202101E-05 2.34367989609E-05 2.42425783451E-05 2.50758631512E-05 2.59375888861E-05 2.68287228167E-05 2.77502650470E-05 2.87032496319E-05 2.96887457283E-05 3.07078587861E-05 3.17617317784E-05 3.28515464743E-05 3.39785247543E-05 3.51439299707E-05 3.63490683537E-05 3.75952904654E-05 3.88839927030E-05 4.02166188529E-05 4.15946616974E-05 4.30196646760E-05 4.44932236029E-05 4.60169884427E-05 4.75926651460E-05 4.92220175478E-05 5.09068693295E-05 5.26491060481E-05 5.44506772332E-05 5.63135985558E-05 5.82399540704E-05 6.02318985328E-05 6.22916597967E-05 6.44215412909E-05 6.66239245814E-05 6.89012720192E-05 7.12561294782E-05 7.36911291862E-05 7.62089926507E-05 7.88125336852E-05 8.15046615365E-05 8.42883841188E-05 8.71668113573E-05 9.01431586440E-05 9.32207504118E-05 9.64030238284E-05 9.96935326161E-05 1.03095951000E-04 1.06614077792E-04 1.10251840608E-04 1.14013300233E-04 1.17902655134E-04 1.21924246119E-04 1.26082561161E-04 1.30382240383E-04 1.34828081207E-04 1.39425043686E-04 1.44178256006E-04 1.49093020184E-04 1.54174817950E-04 1.59429316835E-04 1.64862376460E-04 1.70480055038E-04 1.76288616098E-04 1.82294535436E-04 1.88504508298E-04 1.94925456809E-04 2.01564537649E-04 2.08429149993E-04 2.15526943717E-04 2.22865827880E-04 2.30453979493E-04 2.38299852584E-04 2.46412187570E-04 2.54800020945E-04 2.63472695292E-04 2.72439869638E-04 2.81711530153E-04 2.91298001213E-04 3.01209956836E-04 3.11458432499E-04 3.22054837364E-04 3.33010966901E-04 3.44339015948E-04 3.56051592207E-04 3.68161730197E-04 3.80682905666E-04 3.93629050506E-04 4.07014568155E-04 4.20854349523E-04 4.35163789453E-04 4.49958803739E-04 4.65255846707E-04 4.81071929397E-04 4.97424638349E-04 5.14332155023E-04 5.31813275871E-04 5.49887433079E-04 5.68574716014E-04 5.87895893375E-04 6.07872436106E-04 6.28526541059E-04 6.49881155461E-04 6.71960002197E-04 6.94787605939E-04 7.18389320146E-04 7.42791354978E-04 7.68020806128E-04 7.94105684629E-04 8.21074947651E-04 8.48958530329E-04 8.77787378648E-04 9.07593483431E-04 9.38409915455E-04 9.70270861735E-04 1.00321166302E-03 1.03726885255E-03 1.07248019604E-03 1.10888473311E-03 1.14652281993E-03 1.18543617345E-03 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