Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 22 9 15 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 1.50000000000 -5.14732153200 3P 3 1 6.00 0.00000000000 1.60000000000 -3.23005961800 4S 4 0 2.00 0.00000000000 1.50000000000 -0.34661471500 3D 3 2 3.00 0.00000000000 1.70000000000 -0.38102767400 0 Version Number V Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 13.00000000000 Z valence -144.31724860400 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 853 Number of points in mesh 4 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 4S 0 2.00 3D 2 3.00 0.00000000000E+00 1.84220909043E-06 3.71590817425E-06 5.62163552895E-06 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8.33880666879E-11 8.59097339112E-11 8.75125690286E-11 8.92374802923E-11 9.09826766753E-11 9.27586564934E-11 9.45651849049E-11 9.64023013094E-11 9.82711769733E-11 1.00172021375E-10 1.02106030940E-10 1.04072078927E-10 1.06072763640E-10 1.08108529825E-10 1.10177239917E-10 1.12284150276E-10 1.14424077658E-10 1.16604903516E-10 1.18820074822E-10 1.21074396705E-10 1.23368128297E-10 1.25703072144E-10 1.28073367364E-10 1.30489634344E-10 1.32946315298E-10 1.35443541746E-10 1.37987312357E-10 1.40573568546E-10 1.43205324752E-10 1.45881555162E-10 1.48605515856E-10 1.51377439944E-10 1.54194920119E-10 1.57066764496E-10 1.59987883477E-10 1.62951424030E-10 1.65979404069E-10 1.69052598308E-10 1.72182896407E-10 1.75373101233E-10 1.78594646341E-10 1.81915252016E-10 1.85269174593E-10 1.88672367813E-10 1.92155162456E-10 1.95704101663E-10 1.99285729922E-10 2.02971394432E-10 2.06703422333E-10 2.10479235420E-10 2.14366971788E-10 2.18300965211E-10 2.22299574069E-10 2.26394636258E-10 2.30530235127E-10 2.34779726322E-10 2.39076519535E-10 2.43457478273E-10 2.47934195661E-10 2.52476172113E-10 2.57131086126E-10 2.61801108515E-10 2.66648269248E-10 2.71523339822E-10 2.76535220954E-10 2.81589945421E-10 2.86768843712E-10 2.92067338198E-10 2.97414439189E-10 3.02877840672E-10 3.08499124475E-10 3.14187357978E-10 3.19927750310E-10 3.25920440818E-10 3.31879391929E-10 3.38072426754E-10 3.44322704228E-10 3.50691638976E-10 3.57194063671E-10 3.63888374109E-10 3.70642893806E-10 3.77573134321E-10 3.84601764328E-10 3.91777271955E-10 3.99236785892E-10 4.06602676989E-10 4.14369942418E-10 4.22093187347E-10 4.30145231982E-10 4.38233338612E-10 4.46625346723E-10 4.55096556565E-10 4.63761778204E-10 4.72638946082E-10 4.81696004513E-10 4.91031151151E-10 5.00469547539E-10 5.10128944053E-10 5.20132720727E-10 5.30179993306E-10 5.40595150564E-10 5.51157651261E-10 5.62039205420E-10 5.73197200833E-10 5.84505895126E-10 5.96220923468E-10 6.08092699802E-10 6.20352724901E-10 6.32860071201E-10 6.45763856184E-10 6.58829043228E-10 6.72412338249E-10 6.86155267765E-10 7.00430777232E-10 7.14969312047E-10 7.29903758017E-10 7.45310182785E-10 7.61028328403E-10 7.77226529704E-10 7.93844615889E-10 8.10929389383E-10 8.28557523851E-10 8.46630495668E-10 8.65008189078E-10 8.84456722830E-10 9.03932427878E-10 9.24155765809E-10 9.45116907840E-10 9.66487582313E-10 9.88707340970E-10 1.01151231438E-09 1.03485875609E-09 1.05945365989E-09 1.08411979042E-09 1.11020901742E-09 1.13657540760E-09 1.16421543334E-09 1.19260449158E-09 1.22199849348E-09 1.25227694827E-09 1.28365510536E-09 1.31601674146E-09 1.34988725976E-09 1.38409571684E-09 1.42033728678E-09 1.45753823388E-09 1.49600854879E-09 1.53609868685E-09 1.57711812532E-09 1.62013997259E-09 1.66491901433E-09 1.71073272813E-09 1.75881564951E-09 1.80835857096E-09 1.86028534859E-09 1.91341517144E-09 1.96938254470E-09 2.02733412335E-09 2.08759983583E-09 2.14954000168E-09 2.21533560349E-09 2.28265639116E-09 2.35307940452E-09 2.42664696629E-09 2.50313942526E-09 2.58209920067E-09 2.66585773166E-09 2.75141515501E-09 2.84210529341E-09 2.93537088346E-09 3.03371478230E-09 3.13575396892E-09 3.24264283264E-09 3.35303503002E-09 3.47001048764E-09 3.59067406866E-09 3.71768827805E-09 3.84972632599E-09 3.98794646279E-09 4.13235855199E-09 4.28304044264E-09 4.44198451056E-09 4.60515271476E-09 4.77962389879E-09 4.95884181241E-09 5.14849776474E-09 5.34633768065E-09 5.55241467521E-09 5.76960296878E-09 5.99613358080E-09 6.23413261714E-09 6.48240459885E-09 6.74293820914E-09 7.01615847964E-09 7.30130791329E-09 7.60281845083E-09 7.91542460641E-09 8.24511390468E-09 8.59068382502E-09 8.95250099915E-09 9.33243095314E-09 9.73002354563E-09 1.01480957033E-08 1.05856654530E-08 1.10462861670E-08 1.15269031990E-08 1.20355481958E-08 1.25644114598E-08 1.31223547053E-08 1.37084102124E-08 1.43221462063E-08 1.49674539906E-08 1.56439042125E-08 1.63556214653E-08 1.71022431856E-08 1.78861461226E-08 1.87111548796E-08 1.95754559732E-08 2.04846652428E-08 2.14392387563E-08 2.24429417262E-08 2.34971106734E-08 2.46051629308E-08 2.57681768894E-08 2.69922743750E-08 2.82775258743E-08 2.96301162251E-08 3.10486469498E-08 3.25427396783E-08 3.41103542918E-08 3.57632114423E-08 3.74960911704E-08 3.93191779813E-08 4.12374478960E-08 4.32546203451E-08 4.53730909095E-08 4.76030395685E-08 4.99481027386E-08 5.24123104249E-08 5.50076146669E-08 5.77322263170E-08 6.06027479463E-08 6.36214350337E-08 6.67903740402E-08 7.01344177079E-08 7.36432842880E-08 7.73395669904E-08 8.12264719849E-08 8.53146397656E-08 8.96176748775E-08 9.41460315044E-08 9.89075068315E-08 1.03918997398E-07 1.09194544294E-07 1.14743176821E-07 1.20582777209E-07 1.26727880134E-07 1.33196973223E-07 1.40003835747E-07 1.47166364889E-07 1.54706896808E-07 1.62644319434E-07 1.70994647555E-07 1.79789959982E-07 1.89046630451E-07 1.98786171031E-07 2.09044155637E-07 2.19842826012E-07 2.31207656409E-07 2.43176612726E-07 2.55777437942E-07 2.69043207057E-07 2.83011934270E-07 2.97717515132E-07 3.13213209086E-07 3.29512077442E-07 3.46696456536E-07 3.64779562763E-07 3.83825354617E-07 4.03893849970E-07 4.25020782035E-07 4.47279582314E-07 4.70718069768E-07 4.95414743720E-07 5.21433730201E-07 5.48833607649E-07 5.77705257763E-07 6.08125582661E-07 6.40170040663E-07 6.73947133914E-07 7.09523282874E-07 7.47022312955E-07 7.86540984902E-07 8.28182580770E-07 8.72078980448E-07 9.18337848480E-07 9.67103965809E-07 1.01851045709E-06 1.07270387055E-06 1.12982703109E-06 1.19007238009E-06 1.25358591923E-06 1.32055504965E-06 1.39119535597E-06 1.46567237624E-06 1.54424692226E-06 1.62711359846E-06 1.71453024236E-06 1.80675327314E-06 1.90405796561E-06 2.00672324983E-06 2.11506295161E-06 2.22939431748E-06 2.35007155833E-06 2.47744868803E-06 2.61190344859E-06 2.75387212928E-06 2.90375202325E-06 3.06203430931E-06 3.22918888556E-06 3.40574503353E-06 3.59223113049E-06 3.78926521161E-06 3.99742599691E-06 4.21741342937E-06 4.44989473062E-06 4.69561910112E-06 4.95539034914E-06 5.23004503145E-06 5.52044478892E-06 5.82758914573E-06 6.15245026973E-06 6.49612031797E-06 6.85973836818E-06 7.24452445263E-06 7.65177618425E-06 8.08288209009E-06 8.53928497932E-06 9.02261987069E-06 9.53448728785E-06 1.00767093008E-05 1.06511878283E-05 1.12599667501E-05 1.19051752280E-05 1.25891739315E-05 1.33143949123E-05 1.40835048473E-05 1.48993175623E-05 1.57648450747E-05 1.66833213741E-05 1.76581649911E-05 1.86930823550E-05 1.97920416499E-05 2.09592116495E-05 2.21991367784E-05 2.35166833550E-05 2.49169669010E-05 2.64056172935E-05 2.79884983603E-05 2.96720870360E-05 3.14631360566E-05 3.33690162707E-05 3.53976025622E-05 3.75573369551E-05 3.98572444840E-05 4.23071108911E-05 4.49173428600E-05 4.76991865951E-05 5.06646879688E-05 5.38267993524E-05 5.71994899967E-05 6.07976795961E-05 6.46375256081E-05 6.87363084511E-05 7.31127231744E-05 7.77867822724E-05 8.27801128695E-05 8.81159431403E-05 9.38193098356E-05 9.99172191125E-05 1.06438613309E-04 1.13414947797E-04 1.20879785129E-04 1.28869627615E-04 1.37423566824E-04 1.46583926972E-04 1.56396241523E-04 1.66909724193E-04 1.78177423966E-04 1.90256452274E-04 2.03208660108E-04 2.17100743254E-04 2.32004478059E-04 2.47997670181E-04 2.65164152057E-04 2.83594426249E-04 3.03386298747E-04 3.24645412143E-04 3.47485840266E-04 3.72030842671E-04 3.98413516757E-04 4.26777845176E-04 4.57279181923E-04 4.90085572084E-04 5.25378547096E-04 5.63354349458E-04 6.04225120709E-04 6.48219964005E-04 6.95586739158E-04 7.46593394703E-04 8.01529248807E-04 8.60707618843E-04 9.24466534284E-04 9.93172059155E-04 1.06721956024E-03 1.14703645093E-03 1.23308491121E-03 1.32586452601E-03 1.42591523415E-03 1.53382081881E-03 1.65021210492E-03 1.77577112059E-03 1.91123472123E-03 2.05739944207E-03 2.21512597654E-03 2.38534415970E-03 2.56905872728E-03 2.76735521092E-03 2.98140592981E-03 3.21247715051E-03 3.46193647238E-03 3.73126025783E-03 4.02204261758E-03 4.33600428832E-03 4.67500202831E-03 5.04103960325E-03 5.43627864427E-03 5.86305054781E-03 6.32386952988E-03 6.82144590457E-03 7.35870106129E-03 7.93878303537E-03 8.56508251632E-03 9.24125156231E-03 9.97122162854E-03 1.07592235475E-02 1.16098097800E-02 1.25278757031E-02 1.35186841209E-02 1.45878911244E-02 1.57415711542E-02 1.69862471643E-02 1.83289185979E-02 1.97770933599E-02 2.13388209126E-02 2.30227247553E-02 2.48380405282E-02 2.67946509317E-02 2.89031258317E-02 3.11747613905E-02 3.36216215701E-02 3.62565802515E-02 3.90933643624E-02 4.21465986757E-02 4.54318479433E-02 4.89656653143E-02 5.27656322966E-02 5.68504062010E-02 6.12397606220E-02 6.59546272043E-02 7.10171343544E-02 7.64506410217E-02 8.22797711261E-02 8.85304348299E-02 9.52298541436E-02 1.02406568744E-01 1.10090445906E-01 1.18312665468E-01 1.27105706309E-01 1.36503305909E-01 1.46540412127E-01 1.57253108138E-01 1.68678522310E-01 1.80854704212E-01 1.93820480936E-01 2.07615272651E-01 2.22278878884E-01 2.37851218364E-01 2.54372028838E-01 2.71880513198E-01 2.90414933741E-01 3.10012144189E-01 3.30707056987E-01 3.52532040542E-01 3.75516237300E-01 3.99684802150E-01 4.25058050246E-01 4.51650514639E-01 4.79469902822E-01 5.08515955199E-01 5.38779193411E-01 5.70239568298E-01 6.02864991819E-01 6.36609769982E-01 6.71412929633E-01 7.07196447807E-01 7.43863397782E-01 7.81296021459E-01 8.19353744217E-01 8.57871167701E-01 8.96656052298E-01 9.35487345606E-01 9.74113289706E-01 1.01224966235E+00 1.04957822653E+00 1.08574544311E+00 1.12036155811E+00 1.15300013550E+00 1.18319817014E+00 1.21045688334E+00 1.23424335531E+00 1.25399312112E+00 1.26911390810E+00 1.27899065564E+00 1.28299200960E+00 1.28047843548E+00 1.27081213031E+00 1.25336886255E+00 1.22755187383E+00 1.19280791445E+00 1.14864544554E+00 1.09465497480E+00 1.03053137447E+00 9.56097958699E-01 8.71331904963E-01 7.76390482466E-01 6.71637306575E-01 5.57667642128E-01 4.35331487617E-01 3.05752918470E-01 1.70343826978E-01 3.08099413456E-02 -1.10853338772E-01 -2.52377939211E-01 -3.91255808162E-01 -5.24790154937E-01 -6.50167961922E-01 -7.64555994903E-01 -8.65221760658E-01 -9.49679488732E-01 -1.01585926448E+00 -1.06229466684E+00 -1.08832049120E+00 -1.09426734170E+00 -1.08163366508E+00 -1.05320842894E+00 -1.01310885213E+00 -9.66687897450E-01 -9.20256025664E-01 -8.80552224635E-01 -8.53892303039E-01 -8.44920942437E-01 -8.54902581125E-01 -8.79510675226E-01 -9.06136677498E-01 -9.10742112437E-01 -8.55319378339E-01 -6.78720067962E-01 -3.89921787503E-01 -1.48016508642E-01 -3.81770877325E-03 9.22296555479E-04 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 -1.91041403609E+00 1 2 -4.79156966761E-01 2 2 -5.69429176705E-01 3 3 1.74861294008E+00 3 4 4.23132367003E+00 4 4 6.81818488341E+00 5 5 1.45468721761E+01 5 6 2.29973994278E+01 6 6 3.58652645184E+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)) -3.60143080021E-01 Q_int 0.00000000000E+00 -4.57324225334E-11 -1.86069980493E-10 -4.25864791270E-10 -7.70163452388E-10 -1.22421421170E-09 -1.79347439276E-09 -2.48361808424E-09 -3.30054410280E-09 -4.25038423874E-09 -5.33951179457E-09 -6.57455042653E-09 -7.96238329983E-09 -9.51016256846E-09 -1.12253191910E-08 -1.31155730939E-08 -1.51889436952E-08 -1.74537607997E-08 -1.99186758805E-08 -2.25926737588E-08 -2.54850846968E-08 -2.86055969173E-08 -3.19642695665E-08 -3.55715461326E-08 -3.94382683398E-08 -4.35756905307E-08 -4.79954945566E-08 -5.27098051923E-08 -5.77312060943E-08 -6.30727563199E-08 -6.87480074291E-08 -7.47710211878E-08 -8.11563878929E-08 -8.79192453432E-08 -9.50752984766E-08 -1.02640839696E-07 -1.10632769913E-07 -1.19068620326E-07 -1.27966574963E-07 -1.37345494024E-07 -1.47224938029E-07 -1.57625192823E-07 -1.68567295456E-07 -1.80073060964E-07 -1.92165110099E-07 -2.04866898022E-07 -2.18202744001E-07 -2.32197862158E-07 -2.46878393281E-07 -2.62271437754E-07 -2.78405089644E-07 -2.95308471971E-07 -3.13011773218E-07 -3.31546285116E-07 -3.50944441749E-07 -3.71239860025E-07 -3.92467381561E-07 -4.14663116034E-07 -4.37864486044E-07 -4.62110273539E-07 -4.87440667868E-07 -5.13897315508E-07 -5.41523371520E-07 -5.70363552814E-07 -6.00464193256E-07 -6.31873300706E-07 -6.64640616045E-07 -6.98817674255E-07 -7.34457867628E-07 -7.71616511183E-07 -8.10350910353E-07 -8.50720431041E-07 -8.92786572104E-07 -9.36613040371E-07 -9.82265828263E-07 -1.02981329412E-06 -1.07932624535E-06 -1.13087802437E-06 -1.18454459772E-06 -1.24040464808E-06 -1.29853966961E-06 -1.35903406658E-06 -1.42197525540E-06 -1.48745377023E-06 -1.55556337226E-06 -1.62640116275E-06 -1.70006770006E-06 -1.77666712067E-06 -1.85630726449E-06 -1.93909980445E-06 -2.02516038063E-06 -2.11460873903E-06 -2.20756887520E-06 -2.30416918276E-06 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