Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 5 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 2.30000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 0.00000000000 1.80000000000 -2.47490428300 5P 5 1 6.00 0.00000000000 1.80000000000 -1.37714503900 5D 5 2 0.00 0.00000000000 2.30000000000 -0.14837719100 6S 6 0 2.00 0.00000000000 1.80000000000 -0.23739310400 6P 6 1 0.00 0.00000000000 1.80000000000 -0.09137585800 0 Version Number Ba Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PBE PBE PBE Exchange-Correlation functional 10.00000000000 Z valence -70.14091449850 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 3 Max angular momentum component 907 Number of points in mesh 5 7 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 6.00 5D 2 0.00 6S 0 2.00 6P 1 0.00 0.00000000000E+00 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6.38382130956E-15 6.64922663177E-15 6.92661470781E-15 7.21673952133E-15 7.52020513404E-15 7.83773981834E-15 8.17015080373E-15 8.51809177895E-15 8.88251993820E-15 9.26433005713E-15 9.66437392078E-15 1.00838291565E-14 1.05236041241E-14 1.09848750607E-14 1.14688975700E-14 1.19769398446E-14 1.25104160501E-14 1.30706665877E-14 1.36592440275E-14 1.42780066569E-14 1.49283266458E-14 1.56125706543E-14 1.63321772805E-14 1.70896771714E-14 1.78870952170E-14 1.87269107853E-14 1.96116980146E-14 2.05441045892E-14 2.15269293003E-14 2.25639075498E-14 2.36572133960E-14 2.48114661047E-14 2.60295856738E-14 2.73162815832E-14 2.86750428243E-14 3.01113072036E-14 3.16292351068E-14 3.32339885579E-14 3.49322684726E-14 3.67281707154E-14 3.86295156482E-14 4.06421967063E-14 4.27739158929E-14 4.50319817107E-14 4.74248166261E-14 4.99616279023E-14 5.26505575996E-14 5.55029091958E-14 5.85293130267E-14 6.17402181490E-14 6.51488636379E-14 6.87677714564E-14 7.26113141009E-14 7.66941859740E-14 8.10323389330E-14 8.56436702463E-14 9.05452932165E-14 9.57563628514E-14 1.01301465650E-13 1.07197900160E-13 1.13472579317E-13 1.20150705585E-13 1.27259442859E-13 1.34827896182E-13 1.42887875283E-13 1.51472874827E-13 1.60617932236E-13 1.70361579180E-13 1.80748067312E-13 1.91815735984E-13 2.03616332303E-13 2.16196900252E-13 2.29615176152E-13 2.43923817853E-13 2.59188299621E-13 2.75475092588E-13 2.92850184665E-13 3.11394464471E-13 3.31186644298E-13 3.52313357789E-13 3.74866813187E-13 3.98947205456E-13 4.24660196698E-13 4.52121955946E-13 4.81448960657E-13 5.12776919486E-13 5.46242651573E-13 5.81994258093E-13 6.20198155945E-13 6.61016354257E-13 7.04637427210E-13 7.51257983760E-13 8.01084777039E-13 8.54346855057E-13 9.11279245568E-13 9.72147578408E-13 1.03721622684E-12 1.10679508876E-12 1.18118846570E-12 1.26073853480E-12 1.34580890135E-12 1.43678701749E-12 1.53408915354E-12 1.63815452034E-12 1.74947130942E-12 1.86853325075E-12 1.99589744645E-12 2.13215056578E-12 2.27790484950E-12 2.43384257946E-12 2.60067353151E-12 2.77916952576E-12 2.97015155255E-12 3.17449898125E-12 3.39315229975E-12 3.62712397343E-12 3.87748573587E-12 4.14541378566E-12 4.43211701408E-12 4.73894541804E-12 5.06730386114E-12 5.41871633643E-12 5.79480866410E-12 6.19732368436E-12 6.62812146375E-12 7.08920171484E-12 7.58269378884E-12 8.11091024254E-12 8.67625393404E-12 9.28139915834E-12 9.92910547636E-12 1.06224164170E-11 1.13645270609E-11 1.21588906857E-11 1.30091937624E-11 1.39193799950E-11 1.48936697932E-11 1.59366276892E-11 1.70530350233E-11 1.82481326021E-11 1.95274297696E-11 2.08969087984E-11 2.23629102436E-11 2.39322363406E-11 2.56122183033E-11 2.74106143009E-11 2.93358230242E-11 3.13967681530E-11 3.36030359110E-11 3.59648693923E-11 3.84932791961E-11 4.11999222272E-11 4.40975614892E-11 4.71994677109E-11 5.05201467954E-11 5.40750300172E-11 5.78806227419E-11 6.19546404850E-11 6.63159518137E-11 7.09848828008E-11 7.59830994760E-11 8.13338268929E-11 8.70619235058E-11 9.31940216791E-11 9.97585465590E-11 1.06786087254E-10 1.14309173774E-10 1.22362839979E-10 1.30984448745E-10 1.40214041178E-10 1.50094402541E-10 1.60671634396E-10 1.71994567721E-10 1.84115935142E-10 1.97091929470E-10 2.10982835072E-10 2.25853092467E-10 2.41771719056E-10 2.58812599788E-10 2.77054773558E-10 2.96582876492E-10 3.17487570649E-10 3.39865740664E-10 3.63821260903E-10 3.89465171612E-10 4.16916429015E-10 4.46302383426E-10 4.77759188582E-10 5.11432702543E-10 5.47479213968E-10 5.86065361182E-10 6.27370739438E-10 6.71586035987E-10 7.18916521879E-10 7.69581487632E-10 8.23815570513E-10 8.81870292412E-10 9.44014161835E-10 1.01053554379E-09 1.08174208177E-09 1.15796386994E-09 1.23955371968E-09 1.32688946645E-09 1.42037550444E-09 1.52044464306E-09 1.62756003249E-09 1.74221754829E-09 1.86494792776E-09 1.99631905815E-09 2.13693896972E-09 2.28745806047E-09 2.44857358599E-09 2.62102971163E-09 2.80562514625E-09 3.00321348196E-09 3.21470843038E-09 3.44108852709E-09 3.68340043108E-09 3.94276444636E-09 4.22038041886E-09 4.51753117805E-09 4.83559095125E-09 5.17603008670E-09 5.54042162461E-09 5.93045057096E-09 6.34791886917E-09 6.79475640978E-09 7.27302722227E-09 7.78494228232E-09 8.33286506164E-09 8.91933001691E-09 9.54704287195E-09 1.02189055462E-08 1.09380209001E-08 1.17077095786E-08 1.25315278236E-08 1.34132785442E-08 1.43570344057E-08 1.53671531459E-08 1.64482981710E-08 1.76054617616E-08 1.88439853834E-08 2.01695868877E-08 2.15883851484E-08 2.31069295639E-08 2.47322275323E-08 2.64717819544E-08 2.83336192886E-08 3.03263323450E-08 3.24591142640E-08 3.47418109173E-08 3.71849477709E-08 3.97998011687E-08 4.25984329560E-08 4.55937530532E-08 4.87995796585E-08 5.22306990832E-08 5.59029370831E-08 5.98332306082E-08 6.40397059862E-08 6.85417618063E-08 7.33601593772E-08 7.85171157867E-08 8.40364122160E-08 8.99434941388E-08 9.62655979986E-08 1.03031869245E-07 1.10273502297E-07 1.18023879612E-07 1.26318724486E-07 1.35196280667E-07 1.44697454648E-07 1.54866046153E-07 1.65748916513E-07 1.77396222074E-07 1.89861637583E-07 2.03202605824E-07 2.17480602506E-07 2.32761418975E-07 2.49115459059E-07 2.66618077471E-07 2.85349909305E-07 3.05397252551E-07 3.26852464435E-07 3.49814376876E-07 3.74388767569E-07 4.00688828007E-07 4.28835703787E-07 4.58959025157E-07 4.91197549018E-07 5.25699732718E-07 5.62624478186E-07 6.02141828589E-07 6.44433759916E-07 6.89695015561E-07 7.38134006790E-07 7.89973766988E-07 8.45452975389E-07 9.04827064959E-07 9.68369382589E-07 1.03637246008E-06 1.10914934434E-06 1.18703505925E-06 1.27038811092E-06 1.35959218141E-06 1.45505784729E-06 1.55722450231E-06 1.66656235333E-06 1.78357458660E-06 1.90879972947E-06 2.04281399914E-06 2.18623410629E-06 2.33971998968E-06 2.50397786914E-06 2.67976350247E-06 2.86788566248E-06 3.06920982213E-06 3.28466216833E-06 3.51523383483E-06 3.76198546003E-06 4.02605205387E-06 4.30864822427E-06 4.61107374149E-06 4.93471952151E-06 5.28107398001E-06 5.65172992775E-06 6.04839181045E-06 6.47288359547E-06 6.92715708216E-06 7.41330098923E-06 7.93355029557E-06 8.49029679120E-06 9.08609984481E-06 9.72369822487E-06 1.04060226469E-05 1.11362092414E-05 1.19176138990E-05 1.27538276899E-05 1.36486933479E-05 1.46063228082E-05 1.56311161906E-05 1.67277818349E-05 1.79013579740E-05 1.91572357811E-05 2.05011840826E-05 2.19393757850E-05 2.34784161647E-05 2.51253730796E-05 2.68878093711E-05 2.87738175824E-05 3.07920566773E-05 3.29517921241E-05 3.52629379585E-05 3.77361022484E-05 4.03826356667E-05 4.32146833195E-05 4.62452402912E-05 4.94882111490E-05 5.29584732774E-05 5.66719451621E-05 6.06456587341E-05 6.48978375364E-05 6.94479795634E-05 7.43169466144E-05 7.95270591503E-05 8.51021983253E-05 9.10679149157E-05 9.74515455420E-05 1.04282337800E-04 1.11591582588E-04 1.19412757737E-04 1.27781679574E-04 1.36736666223E-04 1.46318711960E-04 1.56571673627E-04 1.67542469697E-04 1.79281293997E-04 1.91841842816E-04 2.05281560060E-04 2.19661895265E-04 2.35048586337E-04 2.51511952199E-04 2.69127217172E-04 2.87974845466E-04 3.08140911363E-04 3.29717482115E-04 3.52803040312E-04 3.77502922274E-04 4.03929799550E-04 4.32204180786E-04 4.62454960921E-04 4.94819995065E-04 5.29446725263E-04 5.66492836185E-04 6.06126970530E-04 6.48529477764E-04 6.93893230880E-04 7.42424480778E-04 7.94343787968E-04 8.49887000605E-04 9.09306309507E-04 9.72871375732E-04 1.04087052287E-03 1.11361202888E-03 1.19142548417E-03 1.27466326329E-03 1.36370207418E-03 1.45894463403E-03 1.56082143439E-03 1.66979265030E-03 1.78635014987E-03 1.91101966763E-03 2.04436309194E-03 2.18698093676E-03 2.33951494530E-03 2.50265089823E-03 2.67712157574E-03 2.86370994569E-03 3.06325253435E-03 3.27664303364E-03 3.50483614569E-03 3.74885165805E-03 4.00977881367E-03 4.28878092696E-03 4.58710033514E-03 4.90606362521E-03 5.24708723782E-03 5.61168337906E-03 6.00146635442E-03 6.41815924801E-03 6.86360107099E-03 7.33975429718E-03 7.84871291766E-03 8.39271093023E-03 8.97413139923E-03 9.59551599957E-03 1.02595751883E-02 1.09691989205E-02 1.17274680210E-02 1.25376662127E-02 1.34032927919E-02 1.43280760705E-02 1.53159874971E-02 1.63712566083E-02 1.74983867148E-02 1.87021714746E-02 1.99877122432E-02 2.13604363716E-02 2.28261163091E-02 2.43908897025E-02 2.60612803220E-02 2.78442200050E-02 2.97470714326E-02 3.17776519234E-02 3.39442580346E-02 3.62556911395E-02 3.87212837547E-02 4.13509267471E-02 4.41550971942E-02 4.71448869175E-02 5.03320315720E-02 5.37289400568E-02 5.73487242814E-02 6.12052288586E-02 6.53130607464E-02 6.96876183184E-02 7.43451198113E-02 7.93026305046E-02 8.45780885062E-02 9.01903283380E-02 9.61591020934E-02 1.02505097173E-01 1.09249950221E-01 1.16416256071E-01 1.24027571104E-01 1.32108409614E-01 1.40684232291E-01 1.49781425201E-01 1.59427267929E-01 1.69649889183E-01 1.80478207799E-01 1.91941857419E-01 2.04071092102E-01 2.16896670806E-01 2.30449717501E-01 2.44761554338E-01 2.59863504103E-01 2.75786658871E-01 2.92561610491E-01 3.10218139271E-01 3.28784855979E-01 3.48288792958E-01 3.68754938986E-01 3.90205713293E-01 4.12660372984E-01 4.36134349065E-01 4.60638505338E-01 4.86178315308E-01 5.12752952145E-01 5.40354287093E-01 5.68965792968E-01 5.98561349478E-01 6.29103949346E-01 6.60544304902E-01 6.92819357892E-01 7.25850696973E-01 7.59542891607E-01 7.93781754108E-01 8.28432547457E-01 8.63338161287E-01 8.98317286358E-01 9.33162624859E-01 9.67639184343E-01 1.00148271290E+00 1.03439834663E+00 1.06605955342E+00 1.09610747398E+00 1.12415077725E+00 1.14976616752E+00 1.17249970037E+00 1.19186908630E+00 1.20736718366E+00 1.21846690398E+00 1.22462777476E+00 1.22530442246E+00 1.21995725358E+00 1.20806561781E+00 1.18914373532E+00 1.16275965156E+00 1.12855744636E+00 1.08628285876E+00 1.03581239001E+00 9.77185800080E-01 9.10641707535E-01 8.36655719906E-01 7.55980142798E-01 6.69683815055E-01 5.79189964657E-01 4.86309138537E-01 3.93263185083E-01 3.02694902000E-01 2.17656293139E-01 1.41565811768E-01 7.81264031318E-02 3.11533177795E-02 4.63826575617E-03 -2.78744975253E-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 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 10 Number of nonzero Dij 1 1 -5.64571288918E-01 1 2 -6.11214000337E-01 2 2 -2.38844766100E+00 3 3 -1.02067370495E+00 3 4 -1.18083349755E+00 4 4 -2.88999829367E+00 5 5 2.70016802549E-01 5 6 -3.32172017534E-01 6 6 1.02735466595E+00 7 7 7.80460388279E+00 6 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.70000000000E+00 2 1.70000000000E+00 3 1.70000000000E+00 4 1.70000000000E+00 5 1.70000000000E+00 6 1.70000000000E+00 7 1.70000000000E+00 1 1 0 i j (l(j)) -4.50936401872E-01 Q_int 0.00000000000E+00 -1.71844369496E-12 -6.99177448085E-12 -1.60023157539E-11 -2.89396987060E-11 -4.60011317527E-11 -6.73916795489E-11 -9.33245519286E-11 -1.24021403116E-10 -1.59712641566E-10 -2.00637750810E-10 -2.47045621686E-10 -2.99194896357E-10 -3.57354324523E-10 -4.21803132261E-10 -4.92831403928E-10 -5.70740477587E-10 -6.55843354421E-10 -7.48465122640E-10 -8.48943396362E-10 -9.57628770019E-10 -1.07488528880E-09 -1.20109093573E-09 -1.33663813591E-09 -1.48193427857E-09 -1.63740225752E-09 -1.80348103069E-09 -1.98062619932E-09 -2.16931060762E-09 -2.37002496351E-09 -2.58327848125E-09 -2.80959954659E-09 -3.04953640547E-09 -3.30365787677E-09 -3.57255409024E-09 -3.85683725031E-09 -4.15714242673E-09 -4.47412837299E-09 -4.80847837346E-09 -5.16090112029E-09 -5.53213162099E-09 -5.92293213801E-09 -6.33409316104E-09 -6.76643441362E-09 -7.22080589486E-09 -7.69808895773E-09 -8.19919742510E-09 -8.72507874487E-09 -9.27671518552E-09 -9.85512507352E-09 -1.04613640740E-08 -1.10965265162E-08 -1.17617467655E-08 -1.24582006429E-08 -1.31871068948E-08 -1.39497287136E-08 -1.47473753114E-08 -1.55814035495E-08 -1.64532196235E-08 -1.73642808082E-08 -1.83160972635E-08 -1.93102339021E-08 -2.03483123242E-08 -2.14320128179E-08 -2.25630764306E-08 -2.37433071121E-08 -2.49745739328E-08 -2.62588133783E-08 -2.75980317254E-08 -2.89943074996E-08 -3.04497940187E-08 -3.19667220257E-08 -3.35474024117E-08 -3.51942290354E-08 -3.69096816399E-08 -3.86963288709E-08 -4.05568314001E-08 -4.24939451576E-08 -4.45105246768E-08 -4.66095265544E-08 -4.87940130329E-08 -5.10671557057E-08 -5.34322393520E-08 -5.58926659052E-08 -5.84519585585E-08 -6.11137660139E-08 -6.38818668784E-08 -6.67601742131E-08 -6.97527402407E-08 -7.28637612157E-08 -7.60975824648E-08 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