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 2.15000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 5S 5 0 2.00 0.00000000000 1.90000000000 -1.29756855900 5P 5 1 5.00 0.00000000000 2.00000000000 -0.53245762700 0 Version Number I Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 7.00000000000 Z valence -64.54501512490 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 893 Number of points in mesh 2 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 5S 0 2.00 5P 1 5.00 0.00000000000E+00 1.07963228986E-09 2.18659560126E-09 3.32158182231E-09 4.48530035633E-09 5.67847856530E-09 6.90186222444E-09 8.15621598835E-09 9.44232386898E-09 1.07609897256E-08 1.21130377673E-08 1.34993130682E-08 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1.02408667431E-08 1.10448278319E-08 1.19115642760E-08 1.28459675876E-08 1.38533251443E-08 1.49393089813E-08 1.61100464708E-08 1.73721579029E-08 1.87327455863E-08 2.01995062343E-08 2.17806929299E-08 2.34852309390E-08 2.53227375229E-08 2.73035559907E-08 2.94388912757E-08 3.17407363783E-08 3.42220945281E-08 3.68969528809E-08 3.97803580861E-08 4.28886182962E-08 4.62391816381E-08 4.98509769209E-08 5.37443328725E-08 5.79411860812E-08 6.24652071927E-08 6.73418394866E-08 7.25985878625E-08 7.82650538458E-08 8.43731353563E-08 9.09572904742E-08 9.80545352056E-08 1.05704885170E-07 1.13951412751E-07 1.22840542047E-07 1.32422379336E-07 1.42750821112E-07 1.53884059498E-07 1.65884785611E-07 1.78820535484E-07 1.92764212739E-07 2.07794240884E-07 2.23995293685E-07 2.41458565760E-07 2.60282359560E-07 2.80572697318E-07 3.02443725197E-07 3.26018627605E-07 3.51430086399E-07 3.78821128597E-07 4.08346022369E-07 4.40170834642E-07 4.74474807278E-07 5.11450968090E-07 5.51307455960E-07 5.94268639104E-07 6.40576256453E-07 6.90490982773E-07 7.44293736092E-07 8.02287304724E-07 8.64798158149E-07 9.32177978709E-07 1.00480605435E-06 1.08309111212E-06 1.16747363557E-06 1.25842863347E-06 1.35646780089E-06 1.46214292725E-06 1.57604865437E-06 1.69882591928E-06 1.83116568994E-06 1.97381252815E-06 2.12756912998E-06 2.29330071239E-06 2.47193964972E-06 2.66449127870E-06 2.87203875360E-06 3.09574997915E-06 3.33688351073E-06 3.59679601034E-06 3.87694983145E-06 4.17892095912E-06 4.50440825492E-06 4.85524279579E-06 5.23339813267E-06 5.64100162734E-06 6.08034597815E-06 6.55390255171E-06 7.06433506573E-06 7.61451441891E-06 8.20753530164E-06 8.84673278423E-06 9.53570195568E-06 1.02783174300E-05 1.10787554394E-05 1.19415173575E-05 1.28714544479E-05 1.38737958799E-05 1.49541775817E-05 1.61186737460E-05 1.73738317049E-05 1.87267074356E-05 2.01849064578E-05 2.17566255707E-05 2.34506991585E-05 2.52766491710E-05 2.72447372076E-05 2.93660239284E-05 3.16524293838E-05 3.41168005576E-05 3.67729838627E-05 3.96359011542E-05 4.27216350992E-05 4.60475180369E-05 4.96322292749E-05 5.34959001244E-05 5.76602255209E-05 6.21485863120E-05 6.69861796552E-05 7.22001593738E-05 7.78197889509E-05 8.38766029307E-05 9.04045851295E-05 9.74403568940E-05 1.05023381720E-04 1.13196185913E-04 1.22004593993E-04 1.31497986072E-04 1.41729570941E-04 1.52756683059E-04 1.64641101559E-04 1.77449392305E-04 1.91253279303E-04 2.06130041477E-04 2.22162941609E-04 2.39441688592E-04 2.58062932057E-04 2.78130799706E-04 2.99757471165E-04 3.23063797619E-04 3.48179969982E-04 3.75246234081E-04 4.04413665061E-04 4.35844996838E-04 4.69715516299E-04 5.06214025312E-04 5.45543873391E-04 5.87924072961E-04 6.33590492624E-04 6.82797145786E-04 7.35817573246E-04 7.92946328618E-04 8.54500578561E-04 9.20821819512E-04 9.92277721674E-04 1.06926411507E-03 1.15220711482E-03 1.24156541288E-03 1.33783273036E-03 1.44154045576E-03 1.55326047554E-03 1.67360820595E-03 1.80324585671E-03 1.94288591909E-03 2.09329491329E-03 2.25529740493E-03 2.42978030236E-03 2.61769747092E-03 2.82007466194E-03 3.03801479872E-03 3.27270362755E-03 3.52541576023E-03 3.79752114081E-03 4.09049194894E-03 4.40590997594E-03 4.74547450001E-03 5.11101068354E-03 5.50447853233E-03 5.92798243785E-03 6.38378133790E-03 6.87429953295E-03 7.40213817320E-03 7.97008747960E-03 8.58113969574E-03 9.23850282820E-03 9.94561520587E-03 1.07061608635E-02 1.15240858188E-02 1.24036152303E-02 1.33492714835E-02 1.43658932210E-02 1.54586553112E-02 1.66330898056E-02 1.78951078325E-02 1.92510224663E-02 2.07075725268E-02 2.22719472765E-02 2.39518119972E-02 2.57553343407E-02 2.76912114091E-02 2.97686974375E-02 3.19976319363E-02 3.43884681671E-02 3.69523016994E-02 3.97008988454E-02 4.26467246837E-02 4.58029702913E-02 4.91835788559E-02 5.28032701281E-02 5.66775627231E-02 6.08227936356E-02 6.52561342104E-02 6.99956018279E-02 7.50600662573E-02 8.04692496986E-02 8.62437192536E-02 9.24048704534E-02 9.89749003536E-02 1.05976768403E-01 1.13434143227E-01 1.21371333138E-01 1.29813198012E-01 1.38785039958E-01 1.48312469797E-01 1.58421246305E-01 1.69137084758E-01 1.80485430966E-01 1.92491196975E-01 2.05178453926E-01 2.18570077651E-01 2.32687342171E-01 2.47549455901E-01 2.63173035605E-01 2.79571512471E-01 2.96754465147E-01 3.14726874373E-01 3.33488293989E-01 3.53031933797E-01 3.73343649846E-01 3.94400838880E-01 4.16171234610E-01 4.38611604731E-01 4.61666349763E-01 4.85266006517E-01 5.09325662187E-01 5.33743288087E-01 5.58398005958E-01 5.83148304727E-01 6.07830230530E-01 6.32255579462E-01 6.56210129397E-01 6.79451955182E-01 7.01709880727E-01 7.22682130946E-01 7.42035257726E-01 7.59403425318E-01 7.74388153039E-01 7.86558626205E-01 7.95452699368E-01 8.00578729882E-01 8.01418393448E-01 7.97430646948E-01 7.88057017536E-01 7.72728409973E-01 7.50873637405E-01 7.21929894004E-01 6.85355401703E-01 6.40644478740E-01 5.87345295685E-01 5.25080606223E-01 4.53571766480E-01 3.72666387999E-01 2.82370003585E-01 1.82882157003E-01 7.46373428802E-02 -4.16488024018E-02 -1.64927770297E-01 -2.93760899947E-01 -4.26257108455E-01 -5.60007263990E-01 -6.92018727729E-01 -8.18656803977E-01 -9.35605123957E-01 -1.03786546957E+00 -1.11983089088E+00 -1.17548663149E+00 -1.19882494106E+00 -1.18460758102E+00 -1.12968145377E+00 -1.03515976766E+00 -9.13847357737E-01 -7.33957463426E-01 -5.05810422968E-01 -2.57075713705E-01 -5.43019400225E-02 2.68576564213E-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 9 Number of nonzero Dij 1 1 2.15865690087E+00 1 2 -1.55617919377E+00 2 2 -1.39349650337E+00 3 3 6.23837966234E-01 3 4 2.83400590846E+00 4 4 -9.72905840410E-01 5 5 5.06856413843E+00 5 6 -3.57308270762E+00 6 6 9.03925948012E+00 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.50000000000E+00 2 1.50000000000E+00 3 1.50000000000E+00 4 1.50000000000E+00 5 1.50000000000E+00 1 1 0 i j (l(j)) -4.52071536932E-01 Q_int 0.00000000000E+00 2.64239226056E-20 1.08388323476E-19 2.50112541219E-19 4.56066969750E-19 7.30986809246E-19 1.07988654438E-18 1.50807518767E-18 2.02117232783E-18 2.62512502482E-18 3.32622559580E-18 4.13113033819E-18 5.04687923852E-18 6.08091671830E-18 7.24111347071E-18 8.53578944478E-18 9.97373803655E-18 1.15642515499E-17 1.33171479925E-17 1.52427992773E-17 1.73521609000E-17 1.96568031723E-17 2.21689440883E-17 2.49014839104E-17 2.78680415641E-17 3.10829929335E-17 3.45615111576E-17 3.83196090300E-17 4.23741836114E-17 4.67430631682E-17 5.14450565594E-17 5.65000051962E-17 6.19288377084E-17 6.77536274580E-17 7.39976530458E-17 8.06854619659E-17 8.78429375719E-17 9.54973695240E-17 1.03677527898E-16 1.12413741144E-16 1.21737978096E-16 1.31683934236E-16 1.42287122442E-16 1.53584968436E-16 1.65616911193E-16 1.78424508546E-16 1.92051548282E-16 2.06544164975E-16 2.21950962892E-16 2.38323145256E-16 2.55714650201E-16 2.74182293777E-16 2.93785920345E-16 3.14588560762E-16 3.36656598750E-16 3.60059945868E-16 3.84872225534E-16 4.11170966562E-16 4.39037806704E-16 4.68558706709E-16 4.99824175444E-16 5.32929506650E-16 5.67975027920E-16 6.05066362535E-16 6.44314704827E-16 6.85837109749E-16 7.29756797400E-16 7.76203473253E-16 8.25313664919E-16 8.77231076280E-16 9.32106959885E-16 9.90100508558E-16 1.05137926720E-15 1.11611956581E-15 1.18450697487E-15 1.25673678412E-15 1.33301450612E-15 1.41355640567E-15 1.49859005656E-15 1.58835492694E-15 1.68310299497E-15 1.78309939601E-15 1.88862310331E-15 1.99996764362E-15 2.11744184969E-15 2.24137065159E-15 2.37209590863E-15 2.50997728419E-15 2.65539316555E-15 2.80874163111E-15 2.97044146724E-15 3.14093323765E-15 3.32068040761E-15 3.51017052610E-15 3.70991646871E-15 3.92045774457E-15 4.14236187035E-15 4.37622581507E-15 4.62267751910E-15 4.88237749136E-15 5.15602048854E-15 5.44433728076E-15 5.74809650791E-15 6.06810663151E-15 6.40521798681E-15 6.76032494044E-15 7.13436815891E-15 7.52833699372E-15 7.94327198905E-15 8.38026751826E-15 8.84047455596E-15 9.32510359243E-15 9.83542769781E-15 1.03727857437E-14 1.09385857904E-14 1.15343086478E-14 1.21615116197E-14 1.28218324400E-14 1.35169934115E-14 1.42488057565E-14 1.50191741922E-14 1.58301017396E-14 1.66836947801E-14 1.75821683721E-14 1.85278518399E-14 1.95231946497E-14 2.05707725880E-14 2.16732942565E-14 2.28336079005E-14 2.40547085886E-14 2.53397457598E-14 2.66920311596E-14 2.81150471818E-14 2.96124556402E-14 3.11881069890E-14 3.28460500180E-14 3.45905420442E-14 3.64260596273E-14 3.83573098347E-14 4.03892420854E-14 4.25270606009E-14 4.47762374957E-14 4.71425265395E-14 4.96319776256E-14 5.22509519819E-14 5.50061381625E-14 5.79045688598E-14 6.09536385797E-14 6.41611222234E-14 6.75351946227E-14 7.10844510781E-14 7.48179289506E-14 7.87451303609E-14 8.28760460541E-14 8.72211804882E-14 9.17915782104E-14 9.65988515858E-14 1.01655209950E-13 1.06973490257E-13 1.12567189297E-13 1.18450497574E-13 1.24638334909E-13 1.31146387887E-13 1.37991149207E-13 1.45189959064E-13 1.52761048648E-13 1.60723585874E-13 1.69097723463E-13 1.77904649481E-13 1.87166640478E-13 1.96907117351E-13 2.07150704071E-13 2.17923289420E-13 2.29252091903E-13 2.41165727982E-13 2.53694283810E-13 2.66869390651E-13 2.80724304164E-13 2.95293987750E-13 3.10615200182E-13 3.26726587722E-13 3.43668780970E-13 3.61484496674E-13 3.80218644766E-13 3.99918440885E-13 4.20633524670E-13 4.42416084129E-13 4.65320986372E-13 4.89405915063E-13 5.14731514909E-13 5.41361543574E-13 5.69363031368E-13 5.98806449135E-13 6.29765884755E-13 6.62319228684E-13 6.96548369024E-13 7.32539396589E-13 7.70382820491E-13 8.10173794775E-13 8.52012356688E-13 8.96003677161E-13 9.42258324133E-13 9.90892539383E-13 1.04202852956E-12 1.09579477214E-12 1.15232633705E-12 1.21176522484E-12 1.27426072211E-12 1.33996977527E-12 1.40905738337E-12 1.48169701112E-12 1.55807102311E-12 1.63837114024E-12 1.72279891962E-12 1.81156625903E-12 1.90489592725E-12 2.00302212161E-12 2.10619105415E-12 2.21466156777E-12 2.32870578401E-12 2.44860978409E-12 2.57467432479E-12 2.70721559111E-12 2.84656598747E-12 2.99307496953E-12 3.14710991865E-12 3.30905706112E-12 3.47932243468E-12 3.65833290441E-12 3.84653723087E-12 4.04440719293E-12 4.25243876820E-12 4.47115337395E-12 4.70109917174E-12 4.94285243887E-12 5.19701901016E-12 5.46423579373E-12 5.74517236440E-12 6.04053263886E-12 6.35105663676E-12 6.67752233198E-12 7.02074759896E-12 7.38159225878E-12 7.76096023010E-12 8.15980179045E-12 8.57911595347E-12 9.01995296803E-12 9.48341694543E-12 9.97066862142E-12 1.04829282598E-11 1.10214787047E-11 1.15876685900E-11 1.21829157122E-11 1.28087105774E-11 1.34666201296E-11 1.41582916699E-11 1.48854569772E-11 1.56499366399E-11 1.64536446097E-11 1.72985929889E-11 1.81868970632E-11 1.91207805927E-11 2.01025813737E-11 2.11347570863E-11 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