Generated using Vanderbilt code, version 7 3 4 Author: Heather Kulik, MIT Generation date: 18 12 2006 Automatically converted from original format 0 The Pseudo was generated with a Non-Relativistic Calculation 1.70000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.71500000000 -1.42739280000 4P 4 1 5.00 0.00000000000 1.70000000000 -0.58032715100 0 Version Number Br Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 7.00000000000 Z valence -26.56682283030 Total energy 30.0000000 300.00000 Suggested cutoff for wfc and rho 1 Max angular momentum component 823 Number of points in mesh 2 4 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 5.00 0.00000000000E+00 1.21059454514E-06 2.44188251451E-06 3.69421763331E-06 4.96795967320E-06 6.26347455560E-06 7.58113445688E-06 8.92131791523E-06 1.02844099394E-05 1.16708021194E-05 1.30808927389E-05 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-1.00707545942E+00 -1.06512946431E+00 -1.11545153694E+00 -1.15715565910E+00 -1.18940146371E+00 -1.21141818987E+00 -1.22253161239E+00 -1.22219364464E+00 -1.21001442783E+00 -1.18579616825E+00 -1.14956801660E+00 -1.10162059524E+00 -1.04253860885E+00 -9.73229092109E-01 -8.94942408286E-01 -8.09281927422E-01 -7.18197459674E-01 -6.23955928087E-01 -5.29081306288E-01 -4.36253606472E-01 -3.48154397282E-01 -2.67243387766E-01 -1.95444179410E-01 -1.33740606204E-01 -8.14094306725E-02 -3.72149641944E-02 2.02730351394E-02 -9.80368943662E-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 6 Number of nonzero Dij 1 1 -8.42304006470E-01 1 2 -2.22410395002E+00 2 2 -3.95958334699E+00 3 3 -2.31971359905E+00 3 4 -2.85045368830E+00 4 4 -3.65064234772E+00 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 1 1 0 i j (l(j)) -5.95097793723E-01 Q_int 0.00000000000E+00 7.99614457684E-13 3.25336464323E-12 7.44608802914E-12 1.34660224996E-11 2.14049317186E-11 3.13582349592E-11 4.34251415506E-11 5.77087901046E-11 7.43163926887E-11 9.33593841182E-11 1.14953576548E-10 1.39219319546E-10 1.66281665845E-10 1.96270542970E-10 2.29320930935E-10 2.65573046245E-10 3.05172532400E-10 3.48270657141E-10 3.95024516669E-10 4.45597247083E-10 5.00158243282E-10 5.58883385607E-10 6.21955274472E-10 6.89563473277E-10 7.61904759890E-10 8.39183386997E-10 9.21611351614E-10 1.00940867411E-09 1.10280368705E-09 1.20203333420E-09 1.30734348003E-09 1.41898923020E-09 1.53723526317E-09 1.66235617358E-09 1.79463682767E-09 1.93437273114E-09 2.08187041002E-09 2.23744780476E-09 2.40143467835E-09 2.57417303859E-09 2.75601757523E-09 2.94733611249E-09 3.14851007733E-09 3.35993498425E-09 3.58202093699E-09 3.81519314781E-09 4.05989247502E-09 4.31657597923E-09 4.58571749914E-09 4.86780824744E-09 5.16335742757E-09 5.47289287201E-09 5.79696170295E-09 6.13613101602E-09 6.49098858786E-09 6.86214360851E-09 7.25022743930E-09 7.65589439726E-09 8.07982256685E-09 8.52271464011E-09 8.98529878606E-09 9.46832955045E-09 9.97258878694E-09 1.04988866207E-08 1.10480624455E-08 1.16209859560E-08 1.22185582154E-08 1.28417127607E-08 1.34914167467E-08 1.41686721288E-08 1.48745168886E-08 1.56100263005E-08 1.63763142438E-08 1.71745345597E-08 1.80058824557E-08 1.88715959587E-08 1.97729574192E-08 2.07112950672E-08 2.16879846229E-08 2.27044509624E-08 2.37621698424E-08 2.48626696845E-08 2.60075334208E-08 2.71984004050E-08 2.84369683889E-08 2.97249955678E-08 3.10643026970E-08 3.24567752822E-08 3.39043658454E-08 3.54090962695E-08 3.69730602251E-08 3.85984256806E-08 4.02874375001E-08 4.20424201308E-08 4.38657803848E-08 4.57600103161E-08 4.77276901985E-08 4.97714916059E-08 5.18941806005E-08 5.40986210307E-08 5.63877779438E-08 5.87647211171E-08 6.12326287108E-08 6.37947910488E-08 6.64546145293E-08 6.92156256716E-08 7.20814753032E-08 7.50559428918E-08 7.81429410273E-08 8.13465200596E-08 8.46708728967E-08 8.81203399689E-08 9.16994143653E-08 9.54127471484E-08 9.92651528517E-08 1.03261615169E-07 1.07407292841E-07 1.11707525741E-07 1.16167841182E-07 1.20793960427E-07 1.25591805442E-07 1.30567505864E-07 1.35727406228E-07 1.41078073431E-07 1.46626304463E-07 1.52379134396E-07 1.58343844663E-07 1.64527971606E-07 1.70939315339E-07 1.77585948900E-07 1.84476227733E-07 1.91618799486E-07 1.99022614160E-07 2.06696934599E-07 2.14651347350E-07 2.22895773892E-07 2.31440482255E-07 2.40296099048E-07 2.49473621890E-07 2.58984432280E-07 2.68840308911E-07 2.79053441437E-07 2.89636444725E-07 3.00602373593E-07 3.11964738060E-07 3.23737519122E-07 3.35935185072E-07 3.48572708387E-07 3.61665583192E-07 3.75229843333E-07 3.89282081074E-07 4.03839466432E-07 4.18919767192E-07 4.34541369598E-07 4.50723299772E-07 4.67485245866E-07 4.84847580975E-07 5.02831386847E-07 5.21458478409E-07 5.40751429139E-07 5.60733597310E-07 5.81429153147E-07 6.02863106913E-07 6.25061337968E-07 6.48050624829E-07 6.71858676265E-07 6.96514163468E-07 7.22046753328E-07 7.48487142861E-07 7.75867094815E-07 8.04219474516E-07 8.33578287968E-07 8.63978721280E-07 8.95457181444E-07 9.28051338516E-07 9.61800169256E-07 9.96744002268E-07 1.03292456469E-06 1.07038503051E-06 1.10917007050E-06 1.14932590393E-06 1.19090035204E-06 1.23394289329E-06 1.27850472063E-06 1.32463880063E-06 1.37239993471E-06 1.42184482244E-06 1.47303212705E-06 1.52602254317E-06 1.58087886686E-06 1.63766606816E-06 1.69645136601E-06 1.75730430580E-06 1.82029683961E-06 1.88550340913E-06 1.95300103150E-06 2.02286938807E-06 2.09519091618E-06 2.17005090414E-06 2.24753758943E-06 2.32774226026E-06 2.41075936069E-06 2.49668659920E-06 2.58562506117E-06 2.67767932506E-06 2.77295758266E-06 2.87157176339E-06 2.97363766293E-06 3.07927507619E-06 3.18860793484E-06 3.30176444959E-06 3.41887725726E-06 3.54008357292E-06 3.66552534727E-06 3.79534942927E-06 3.92970773445E-06 4.06875741890E-06 4.21266105919E-06 4.36158683845E-06 4.51570873881E-06 4.67520674031E-06 4.84026702667E-06 5.01108219804E-06 5.18785149096E-06 5.37078100584E-06 5.56008394210E-06 5.75598084140E-06 5.95869983902E-06 6.16847692382E-06 6.38555620703E-06 6.61019020009E-06 6.84264010195E-06 7.08317609606E-06 7.33207765738E-06 7.58963386984E-06 7.85614375443E-06 8.13191660837E-06 8.41727235580E-06 8.71254191014E-06 9.01806754875E-06 9.33420330016E-06 9.66131534424E-06 9.99978242587E-06 1.03499962825E-05 1.07123620858E-05 1.10872988986E-05 1.14752401464E-05 1.18766341049E-05 1.22919444044E-05 1.27216505497E-05 1.31662484587E-05 1.36262510175E-05 1.41021886551E-05 1.45946099364E-05 1.51040821750E-05 1.56311920664E-05 1.61765463415E-05 1.67407724425E-05 1.73245192197E-05 1.79284576529E-05 1.85532815945E-05 1.91997085382E-05 1.98684804120E-05 2.05603643976E-05 2.12761537755E-05 2.20166687986E-05 2.27827575928E-05 2.35752970872E-05 2.43951939745E-05 2.52433857014E-05 2.61208414908E-05 2.70285633973E-05 2.79675873950E-05 2.89389845007E-05 2.99438619317E-05 3.09833643008E-05 3.20586748479E-05 3.31710167108E-05 3.43216542344E-05 3.55118943213E-05 3.67430878239E-05 3.80166309783E-05 3.93339668832E-05 4.06965870222E-05 4.21060328337E-05 4.35638973261E-05 4.50718267429E-05 4.66315222758E-05 4.82447418291E-05 4.99133018354E-05 5.16390791242E-05 5.34240128442E-05 5.52701064406E-05 5.71794296886E-05 5.91541207845E-05 6.11963884938E-05 6.33085143601E-05 6.54928549734E-05 6.77518442996E-05 7.00879960729E-05 7.25039062502E-05 7.50022555306E-05 7.75858119384E-05 8.02574334718E-05 8.30200708180E-05 8.58767701336E-05 8.88306758926E-05 9.18850338006E-05 9.50431937774E-05 9.83086130047E-05 1.01684859043E-04 1.05175613012E-04 1.08784672841E-04 1.12515956581E-04 1.16373505781E-04 1.20361488932E-04 1.24484204962E-04 1.28746086804E-04 1.33151705007E-04 1.37705771415E-04 1.42413142883E-04 1.47278825057E-04 1.52307976180E-04 1.57505910955E-04 1.62878104429E-04 1.68430195912E-04 1.74167992919E-04 1.80097475121E-04 1.86224798309E-04 1.92556298356E-04 1.99098495162E-04 2.05858096586E-04 2.12842002335E-04 2.20057307813E-04 2.27511307904E-04 2.35211500682E-04 2.43165591025E-04 2.51381494116E-04 2.59867338812E-04 2.68631470860E-04 2.77682455928E-04 2.87029082434E-04 2.96680364139E-04 3.06645542476E-04 3.16934088573E-04 3.27555704948E-04 3.38520326821E-04 3.49838123006E-04 3.61519496342E-04 3.73575083597E-04 3.86015754813E-04 3.98852612002E-04 4.12096987164E-04 4.25760439528E-04 4.39854751959E-04 4.54391926440E-04 4.69384178555E-04 4.84843930860E-04 5.00783805061E-04 5.17216612881E-04 5.34155345488E-04 5.51613161382E-04 5.69603372584E-04 5.88139428990E-04 6.07234900730E-04 6.26903458365E-04 6.47158850740E-04 6.68014880293E-04 6.89485375616E-04 7.11584161040E-04 7.34325022997E-04 7.57721672909E-04 7.81787706317E-04 8.06536557948E-04 8.31981452406E-04 8.58135350143E-04 8.85010888322E-04 9.12620316204E-04 9.40975424609E-04 9.70087469007E-04 9.99967085745E-04 1.03062420090E-03 1.06206793118E-03 1.09430647625E-03 1.12734700198E-03 1.16119551362E-03 1.19585671859E-03 1.23133387771E-03 1.26762864425E-03 1.30474088979E-03 1.34266851608E-03 1.38140725164E-03 1.42095043217E-03 1.46128876355E-03 1.50241006619E-03 1.54429899927E-03 1.58693676364E-03 1.63030078166E-03 1.67436435247E-03 1.71909628084E-03 1.76446047785E-03 1.81041553135E-03 1.85691424407E-03 1.90390313714E-03 1.95132191672E-03 1.99910290093E-03 2.04717040465E-03 2.09544007904E-03 2.14381820285E-03 2.19220092218E-03 2.24047343512E-03 2.28850911773E-03 2.33616858719E-03 2.38329869817E-03 2.42973146770E-03 2.47528292410E-03 2.51975187467E-03 2.56291858711E-03 2.60454337887E-03 2.64436510841E-03 2.68209956239E-03 2.71743773170E-03 2.75004396965E-03 2.77955402469E-03 2.80557293987E-03 2.82767281084E-03 2.84539039358E-03 2.85822455284E-03 2.86563354157E-03 2.86703210129E-03 2.86178837293E-03 2.84922060687E-03 2.82859366082E-03 2.79911527335E-03 2.75993210056E-03 2.71012550284E-03 2.64870706809E-03 2.57461385749E-03 2.48670335923E-03 2.38374813546E-03 2.26443014697E-03 2.12733474020E-03 1.97094428044E-03 1.79363141536E-03 1.59365195243E-03 1.36913733405E-03 1.11808669422E-03 8.38358480814E-04 5.27661627935E-04 1.83546263368E-04 -1.96606062921E-04 -6.15592642373E-04 -1.07640037519E-03 -1.58221705150E-03 -2.13644315433E-03 -2.74270418989E-03 -3.40486354777E-03 -4.12703589007E-03 -4.91360106457E-03 -5.76921853223E-03 -6.69884229377E-03 -7.70773629386E-03 -8.80149027437E-03 -9.98603603963E-03 -1.12676640877E-02 -1.26530405512E-02 -1.41492243786E-02 -1.57636846757E-02 -1.75043181097E-02 -1.93794662644E-02 -2.13979328153E-02 -2.35690003747E-02 -2.59024468338E-02 -2.84085610072E-02 -3.10981573559E-02 -3.39825895407E-02 -3.70737625253E-02 -4.03841429157E-02 -4.39267671914E-02 -4.77152474431E-02 -5.17637741978E-02 -5.60871158693E-02 -6.07006143339E-02 -6.56201760890E-02 -7.08622584092E-02 -7.64438498780E-02 -8.23824446292E-02 -8.86960095996E-02 -9.54029440611E-02 -1.02522030673E-01 -1.10072377274E-01 -1.18073348637E-01 -1.26544487379E-01 -1.35505423285E-01 -1.44975770282E-01 -1.54975010405E-01 -1.65522364128E-01 -1.76636646580E-01 -1.88336109265E-01 -2.00638267103E-01 -2.13559710785E-01 -2.27115904718E-01 -2.41320971085E-01 -2.56187460903E-01 -2.71726113305E-01 -2.87945604718E-01 -3.04852290000E-01 -3.22449938105E-01 -3.40739465279E-01 -3.59718669276E-01 -3.79381968485E-01 -3.99720150216E-01 -4.20720132626E-01 -4.42364744852E-01 -4.64632529751E-01 -4.87497573213E-01 -5.10929363192E-01 -5.34892680303E-01 -5.59347520011E-01 -5.84249043928E-01 -6.09547554541E-01 -6.35188483662E-01 -6.61112380077E-01 -6.87254876271E-01 -7.13546607844E-01 -7.39913052576E-01 -7.66274249470E-01 -7.92544352135E-01 -8.18630966587E-01 -8.44434222139E-01 -8.69845527466E-01 -8.94745974277E-01 -9.19004371254E-01 -9.42474924377E-01 -9.64994630290E-01 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