Generated using "atomic" code by A. Dal Corso (espresso distribution) Author: Matteo Calandra Generation date: 19May2009 Co 1 The Pseudo was generated with a Scalar-Relativistic Calculation -1 1.7000000E+00 L component and cutoff radius for Local Potential nl pn l occ Rcut Rcut US E pseu 4S 1 0 1.00 2.20000000000 2.50000000000 -0.32151483441 4S 1 0 0.00 2.20000000000 2.50000000000 0.10000000000 4P 2 1 0.00 2.40000000000 2.60000000000 -0.05948960554 4P 2 1 0.00 2.40000000000 2.60000000000 0.05000000000 3D 3 2 8.00 1.50000000000 2.10000000000 -0.31143563849 3D 3 2 0.00 1.50000000000 2.10000000000 0.05000000000 0 Version Number Co Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBX PBC PBE Exchange-Correlation functional 9.00000000000 Z valence -70.93353738643 Total energy 39.244 0.000 Suggested cutoff for wfc and rho 2 Max angular momentum component 1193 Number of points in mesh 6 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 1.00 5S 0 0.00 4P 1 0.00 5P 1 0.00 3D 2 8.00 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3.57127546076E-08 3.70774117491E-08 3.84942152598E-08 3.99651577630E-08 4.14923080239E-08 4.30778138603E-08 4.47239051626E-08 4.64328970303E-08 4.82071930279E-08 5.00492885655E-08 5.19617744084E-08 5.39473403208E-08 5.60087788489E-08 5.81489892481E-08 6.03709815612E-08 6.26778808513E-08 6.50729315973E-08 6.75595022571E-08 7.01410900049E-08 7.28213256500E-08 7.56039787432E-08 7.84929628786E-08 8.14923411976E-08 8.46063321038E-08 8.78393151956E-08 9.11958374264E-08 9.46806194989E-08 9.82985625053E-08 1.02054754820E-07 1.05954479256E-07 1.10003220495E-07 1.14206672802E-07 1.18570748034E-07 1.23101583953E-07 1.27805552860E-07 1.32689270557E-07 1.37759605654E-07 1.43023689223E-07 1.48488924837E-07 1.54162998974E-07 1.60053891832E-07 1.66169888555E-07 1.72519590879E-07 1.79111929237E-07 1.85956175316E-07 1.93061955097E-07 2.00439262395E-07 2.08098472914E-07 2.16050358840E-07 2.24306103994E-07 2.32877319559E-07 2.41776060411E-07 2.51014842078E-07 2.60606658335E-07 2.70564999488E-07 2.80903871343E-07 2.91637814906E-07 3.02781926832E-07 3.14351880666E-07 3.26363948878E-07 3.38835025758E-07 3.51782651172E-07 3.65225035235E-07 3.79181083923E-07 3.93670425664E-07 4.08713438943E-07 4.24331280971E-07 4.40545917434E-07 4.57380153394E-07 4.74857665363E-07 4.93003034605E-07 5.11841781707E-07 5.31400402478E-07 5.51706405214E-07 5.72788349388E-07 5.94675885822E-07 6.17399798389E-07 6.40992047316E-07 6.65485814131E-07 6.90915548339E-07 7.17317015875E-07 7.44727349409E-07 7.73185100577E-07 8.02730294205E-07 8.33404484606E-07 8.65250814027E-07 8.98314073335E-07 9.32640765014E-07 9.68279168578E-07 1.00527940847E-06 1.04369352459E-06 1.08357554547E-06 1.12498156425E-06 1.16796981764E-06 1.21260076779E-06 1.25893718734E-06 1.30704424772E-06 1.35698961083E-06 1.40884352421E-06 1.46386619856E-06 1.51977143478E-06 1.57780961384E-06 1.63806787518E-06 1.70062691360E-06 1.76557685358E-06 1.83300806357E-06 1.90301383122E-06 1.97569588041E-06 2.05115395663E-06 2.12949554178E-06 2.21083026590E-06 2.29527055665E-06 2.38293873930E-06 2.47395583850E-06 2.56845008599E-06 2.66655573955E-06 2.76840679578E-06 2.87415182590E-06 2.98393505234E-06 3.09791412921E-06 3.21624760616E-06 3.33909993015E-06 3.46664856577E-06 3.59906985196E-06 3.73654987281E-06 3.87928237126E-06 4.02746955640E-06 4.18131520788E-06 4.34104222127E-06 4.50686961055E-06 4.67903391350E-06 4.85777667467E-06 5.04334394223E-06 5.23600630093E-06 5.43602827296E-06 5.64369055041E-06 5.85928938888E-06 6.08312179007E-06 6.31550851808E-06 6.55677536158E-06 6.80725830343E-06 7.06609017846E-06 7.33608370070E-06 7.61639054757E-06 7.90741031219E-06 8.20955023835E-06 8.52323542177E-06 8.84890405021E-06 9.18701907886E-06 9.53805229978E-06 9.90250067736E-06 1.02808734524E-05 1.06737030574E-05 1.10815434107E-05 1.15049676210E-05 1.19445720227E-05 1.24009720377E-05 1.28748126747E-05 1.33667592693E-05 1.38775012066E-05 1.44077601743E-05 1.49582816583E-05 1.55298363782E-05 1.61232293649E-05 1.67393013115E-05 1.73789069557E-05 1.80429583096E-05 1.87323772256E-05 1.94481427553E-05 2.01912554838E-05 2.09627643651E-05 2.17637515763E-05 2.25953457267E-05 2.34587119602E-05 2.43550677728E-05 2.52856764724E-05 2.62518441760E-05 2.72549248022E-05 2.82963335840E-05 2.93775366467E-05 3.05000498201E-05 3.16654537628E-05 3.28753860044E-05 3.41315524058E-05 3.54357150709E-05 3.67897084064E-05 3.81954338044E-05 3.96548757331E-05 4.11700784778E-05 4.27431758507E-05 4.43763836408E-05 4.60719926675E-05 4.78323843282E-05 4.96600434605E-05 5.15575349129E-05 5.35275273185E-05 5.55727872746E-05 5.76961975713E-05 5.99007377507E-05 6.21895064337E-05 6.45657309223E-05 6.70327541402E-05 6.95939174271E-05 7.22541323986E-05 7.50043621029E-05 7.79726596841E-05 7.99566412965E-05 8.51848513907E-05 8.74235560042E-05 8.92225187531E-05 9.51671476496E-05 9.62351993714E-05 1.02177978967E-04 1.03899092477E-04 1.11384949874E-04 1.11297740933E-04 1.19224714896E-04 1.20157794795E-04 1.28788550002E-04 1.30585150116E-04 1.36278437548E-04 1.42808663832E-04 1.46843164513E-04 1.52849969416E-04 1.58949099555E-04 1.66310563906E-04 1.68783867369E-04 1.78852766479E-04 1.83671846084E-04 1.92934840955E-04 1.97798314618E-04 2.06733014587E-04 2.15520884669E-04 2.20858068012E-04 2.31218169736E-04 2.39626305378E-04 2.50104513799E-04 2.58416445388E-04 2.67902877466E-04 2.78399663832E-04 2.89715875030E-04 2.99913592639E-04 3.14001162675E-04 3.20656042745E-04 3.39138567666E-04 3.46792356433E-04 3.62843274127E-04 3.76196688902E-04 3.90948189008E-04 4.03055544205E-04 4.24804822380E-04 4.35285367717E-04 4.52593884679E-04 4.72015939955E-04 4.88754957111E-04 5.08791233501E-04 5.26477463325E-04 5.46716164217E-04 5.67934501395E-04 5.90751216339E-04 6.12159378101E-04 6.35278815819E-04 6.61084676942E-04 6.85492715826E-04 7.10358538243E-04 7.37512644384E-04 7.70311032399E-04 7.92602368618E-04 8.28520681813E-04 8.57170823890E-04 8.91797152308E-04 9.25592775190E-04 9.59427925732E-04 9.96382675642E-04 1.03561006717E-03 1.07490585424E-03 1.11498245895E-03 1.15966050088E-03 1.20008567627E-03 1.25130442229E-03 1.29275799404E-03 1.34928128677E-03 1.39474685677E-03 1.45018065640E-03 1.50685436938E-03 1.56267104219E-03 1.62327570675E-03 1.68534928546E-03 1.74820204271E-03 1.81738384727E-03 1.88444375794E-03 1.95827863784E-03 2.03244899164E-03 2.10949960704E-03 2.19031840641E-03 2.27341420350E-03 2.36232558809E-03 2.45079644847E-03 2.54417872724E-03 2.64228838683E-03 2.74268530652E-03 2.84784229356E-03 2.95478645522E-03 3.07035507747E-03 3.18611314467E-03 3.30783732642E-03 3.43451467997E-03 3.56525397965E-03 3.70174771277E-03 3.84235172201E-03 3.98980004217E-03 4.14155804844E-03 4.30043300524E-03 4.46363411433E-03 4.63463464947E-03 4.81157937235E-03 4.99523699746E-03 5.18522543733E-03 5.38439309567E-03 5.58881253920E-03 5.80250343035E-03 6.02426307957E-03 6.25351690934E-03 6.49302844976E-03 6.74028463847E-03 6.99750062808E-03 7.26467742749E-03 7.54221115134E-03 7.82923022068E-03 8.12844182908E-03 8.43878155866E-03 8.76056027371E-03 9.09447256956E-03 9.44203190935E-03 9.80171105641E-03 1.01762484649E-02 1.05637341187E-02 1.09672145355E-02 1.13852352678E-02 1.18196447495E-02 1.22704319970E-02 1.27383198409E-02 1.32242600450E-02 1.37282180086E-02 1.42521938055E-02 1.47952037264E-02 1.53595822062E-02 1.59451425749E-02 1.65528717383E-02 1.71841230717E-02 1.78389598324E-02 1.85189854227E-02 1.92249810317E-02 1.99573644839E-02 2.07182959555E-02 2.15075428913E-02 2.23271140661E-02 2.31778569284E-02 2.40608994976E-02 2.49774559940E-02 2.59289112116E-02 2.69165460450E-02 2.79418800015E-02 2.90056630761E-02 3.01103882347E-02 3.12568853617E-02 3.24469224629E-02 3.36821003670E-02 3.49642848846E-02 3.62951052801E-02 3.76763421701E-02 3.91102459612E-02 4.05981927478E-02 4.21430293569E-02 4.37459884602E-02 4.54101722749E-02 4.71371593035E-02 4.89297119120E-02 5.07901971821E-02 5.27211649940E-02 5.47253643510E-02 5.68052786465E-02 5.89642199441E-02 6.12046251048E-02 6.35300368313E-02 6.59432884287E-02 6.84479068065E-02 7.10472159022E-02 7.37448364425E-02 7.65443507635E-02 7.94497285273E-02 8.24647933408E-02 8.55937792348E-02 8.88408266909E-02 9.22104786371E-02 9.57072045900E-02 9.93358725752E-02 1.03101283398E-01 1.07008680720E-01 1.11063209292E-01 1.15270487392E-01 1.19636160971E-01 1.24166074146E-01 1.28866448861E-01 1.33743476431E-01 1.38803887654E-01 1.44054371892E-01 1.49501992139E-01 1.55154115101E-01 1.61018242040E-01 1.67102275088E-01 1.73414335235E-01 1.79962790589E-01 1.86756427071E-01 1.93804276637E-01 2.01115644128E-01 2.08700296224E-01 2.16568238601E-01 2.24729875385E-01 2.33195973483E-01 2.41977691945E-01 2.51086552790E-01 2.60534557036E-01 2.70334022778E-01 2.80497798537E-01 2.91039115269E-01 3.01971717610E-01 3.13309767748E-01 3.25067987383E-01 3.37261572053E-01 3.49906224637E-01 3.63018235163E-01 3.76614408412E-01 3.90712147760E-01 4.05329437841E-01 4.20484905445E-01 4.36197715793E-01 4.52487820036E-01 4.69375703907E-01 4.86882606552E-01 5.05030482597E-01 5.23841936842E-01 5.43340425686E-01 5.63550063654E-01 5.84495836462E-01 6.06203480885E-01 6.28699589640E-01 6.52011596729E-01 6.76167809484E-01 7.01197414538E-01 7.27130539014E-01 7.53998215247E-01 7.81832457265E-01 8.10666243332E-01 8.40533548536E-01 8.71469390380E-01 9.03509797018E-01 9.36691883817E-01 9.71053830819E-01 1.00663493158E+00 1.04347558898E+00 1.08161733653E+00 1.12110288728E+00 1.16197609208E+00 1.20428199470E+00 1.24806684823E+00 1.29337809596E+00 1.34026439560E+00 1.38877564311E+00 1.43896295462E+00 1.49087866953E+00 1.54457637172E+00 1.60011086932E+00 1.65753817713E+00 1.71691554402E+00 1.77830140134E+00 1.84175535938E+00 1.90733818827E+00 1.97511178233E+00 2.04513912830E+00 2.11748426845E+00 2.19221224563E+00 2.26938906003E+00 2.34908159698E+00 2.43135757004E+00 2.51628542320E+00 2.60393426542E+00 2.69437374915E+00 2.78767397676E+00 2.88390537387E+00 2.98313854426E+00 3.08544414318E+00 3.19089268784E+00 3.29955440155E+00 3.41149900303E+00 3.52679550222E+00 3.64551196164E+00 3.76771524899E+00 3.89347076159E+00 4.02284213169E+00 4.15589090492E+00 4.29267619755E+00 4.43325432303E+00 4.57767839622E+00 4.72599789740E+00 4.87825822284E+00 5.03450018242E+00 5.19475948066E+00 5.35906615212E+00 5.52744396441E+00 5.69990977963E+00 5.87647288087E+00 6.05713425037E+00 6.24188581446E+00 6.43070963285E+00 6.62357705547E+00 6.82044782287E+00 7.02126912738E+00 7.22597462040E+00 7.43448337780E+00 7.64669881165E+00 7.86250753736E+00 8.08177819257E+00 8.30436020731E+00 8.53008253110E+00 8.75875231401E+00 8.99015354844E+00 9.22404566945E+00 9.46016212414E+00 9.69820890463E+00 9.93786306275E+00 1.01787711992E+01 1.04205479445E+01 1.06627744358E+01 1.09049967969E+01 1.11467246388E+01 1.13874295861E+01 1.16265438462E+01 1.18634588381E+01 1.20975238940E+01 1.23280450553E+01 1.25542839847E+01 1.27754570116E+01 1.29907343450E+01 1.31992394696E+01 1.34000487663E+01 1.35921913775E+01 1.37746493598E+01 1.39463581544E+01 1.41062074169E+01 1.42530422455E+01 1.43856648515E+01 1.45028367140E+01 1.46032812691E+01 1.46856871789E+01 1.47487122283E+01 1.47909879027E+01 1.48111246940E+01 1.48077181820E+01 1.47793559497E+01 1.47246253642E+01 1.46421222826E+01 1.45304607115E+01 1.43882834626E+01 1.42142738330E+01 1.40071683272E+01 1.37657704416E+01 1.34889655055E+01 1.31757365739E+01 1.28251813451E+01 1.24365300579E+01 1.20091643140E+01 1.15426367378E+01 1.10366913706E+01 1.04912846690E+01 9.90660694364E+00 9.28310405353E+00 8.62149912591E+00 7.92281404866E+00 7.18839043940E+00 6.41990975078E+00 5.61941215033E+00 4.78931374967E+00 3.93242173526E+00 3.05194690851E+00 2.15151309570E+00 1.23516287063E+00 3.07358980714E-01 -6.27019144769E-01 -1.56268445168E+00 -2.49395755228E+00 -3.41478890557E+00 -4.31878855685E+00 -5.19926406868E+00 -6.04926725234E+00 -6.86165025587E+00 -7.62913149156E+00 -8.34437180629E+00 -9.00006117601E+00 -9.58901608060E+00 -1.01042875554E+01 -1.05392797228E+01 -1.08878784127E+01 -1.11445892261E+01 -1.13046841451E+01 -1.13643554999E+01 -1.13208757861E+01 -1.11727615007E+01 -1.09199387993E+01 -1.05639325081E+01 -1.01080746112E+01 -9.55755664057E+00 -8.91953963117E+00 -8.20327314825E+00 -7.42019537319E+00 -6.58400942330E+00 -5.71073072341E+00 -4.81869995783E+00 -3.92855589254E+00 -3.06316222688E+00 -2.24748254719E+00 -1.50839810888E+00 -8.74458056158E-01 -3.75604472620E-01 -4.24067981794E-02 9.07186051393E-02 2.18228354513E-02 -2.27426197696E-03 1.16539103935E-04 -1.18806298015E-04 -9.38137179559E-05 -9.46601542564E-05 -9.29719797517E-05 -9.15612832974E-05 -9.01483326270E-05 -8.87597076324E-05 -8.73917469382E-05 1.50 2.10 3D 9 Number of nonzero Dij 1 1 3.02454578280E-01 1 2 3.11835101196E-01 2 2 3.21710039333E-01 3 3 5.33231148416E-02 3 4 9.06346607514E-02 4 4 1.54035594825E-01 5 5 3.35043014913E+00 5 6 1.96066747910E+00 6 6 1.10484681965E+00 0 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1 0 i j (l(j)) -9.59768562912E-02 Q_int -1.37656755257E-10 -1.41141552606E-10 -1.44714568021E-10 -1.48378034751E-10 -1.52134242583E-10 -1.55985539268E-10 -1.59934331994E-10 -1.63983088883E-10 -1.68134340541E-10 -1.72390681634E-10 -1.76754772516E-10 -1.81229340884E-10 -1.85817183489E-10 -1.90521167883E-10 -1.95344234209E-10 -2.00289397040E-10 -2.05359747264E-10 -2.10558454014E-10 -2.15888766653E-10 -2.21354016798E-10 -2.26957620410E-10 -2.32703079922E-10 -2.38593986434E-10 -2.44634021954E-10 -2.50826961701E-10 -2.57176676465E-10 -2.63687135022E-10 -2.70362406623E-10 -2.77206663528E-10 -2.84224183622E-10 -2.91419353082E-10 -2.98796669124E-10 -3.06360742811E-10 -3.14116301935E-10 -3.22068193972E-10 -3.30221389115E-10 -3.38580983374E-10 -3.47152201770E-10 -3.55940401593E-10 -3.64951075752E-10 -3.74189856214E-10 -3.83662517516E-10 -3.93374980381E-10 -4.03333315413E-10 -4.13543746896E-10 -4.24012656682E-10 -4.34746588182E-10 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