Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 16 6 15 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.45000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 1.45000000000 -6.56817030400 3P 3 1 6.00 0.00000000000 1.45000000000 -4.29632207800 4S 4 0 1.50 0.00000000000 1.45000000000 -0.63330692500 3D 3 2 5.00 0.00000000000 1.70000000000 -0.80354763700 4P 4 1 0.00 0.00000000000 1.45000000000 -0.31562560500 0 Version Number Mn Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 15.00000000000 Z valence -210.16687723200 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 859 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 6.00 4S 0 1.50 3D 2 5.00 4P 1 0.00 0.00000000000E+00 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7.83554377898E-11 8.78551991882E-11 9.80590467998E-11 1.09013435157E-10 1.20771411579E-10 1.33369840746E-10 1.46881479052E-10 1.61340363903E-10 1.76828142230E-10 1.93386617064E-10 2.11101489188E-10 2.30028894828E-10 2.50252929544E-10 2.71848674913E-10 2.94901257989E-10 3.19488265307E-10 3.45726644361E-10 3.73684092426E-10 4.03500858893E-10 4.35249197765E-10 4.69071574950E-10 5.05086539294E-10 5.43407550090E-10 5.84200368950E-10 6.27589357549E-10 6.73723644128E-10 7.22780371454E-10 7.74929471053E-10 8.30340266530E-10 8.89206449823E-10 9.51736468048E-10 1.01812654329E-09 1.08863110557E-09 1.16345790543E-09 1.24285821133E-09 1.32711892943E-09 1.41649359144E-09 1.51129146062E-09 1.61182400545E-09 1.71838973067E-09 1.83137237082E-09 1.95112192234E-09 2.07802192088E-09 2.21246355511E-09 2.35489515752E-09 2.50575930499E-09 2.66555013531E-09 2.83471975502E-09 3.01386854755E-09 3.20349474006E-09 3.40421218385E-09 3.61666474821E-09 3.84145468603E-09 4.07932557105E-09 4.33097700586E-09 4.59717581973E-09 4.87878012675E-09 5.17654584389E-09 5.49148671085E-09 5.82447401781E-09 6.17654285480E-09 6.54874355225E-09 6.94218922027E-09 7.35805225824E-09 7.79755761312E-09 8.26204786688E-09 8.75282971373E-09 9.27140644399E-09 9.81931975307E-09 1.03980986679E-08 1.10095189720E-08 1.16553389403E-08 1.23374260317E-08 1.30577805173E-08 1.38185047698E-08 1.46217525999E-08 1.54699241794E-08 1.63654162521E-08 1.73107792789E-08 1.83087968337E-08 1.93623020774E-08 2.04742944987E-08 2.16479573048E-08 2.28866540619E-08 2.41938994856E-08 2.55734185020E-08 2.70290535226E-08 2.85650753860E-08 3.01856773240E-08 3.18955085268E-08 3.36993993553E-08 3.56023500695E-08 3.76097911761E-08 3.97273127335E-08 4.19608303111E-08 4.43166685729E-08 4.68012621391E-08 4.94217008050E-08 5.21851779002E-08 5.50994496254E-08 5.81725504065E-08 6.14130171976E-08 6.48298564035E-08 6.84325825781E-08 7.22309576539E-08 7.62357109247E-08 8.04576962213E-08 8.49086457951E-08 8.96007667026E-08 9.45470075380E-08 9.97608493929E-08 1.05256705366E-07 1.11049507232E-07 1.17155217413E-07 1.23590533259E-07 1.30372942358E-07 1.37520963102E-07 1.45054128846E-07 1.52993059362E-07 1.61359098259E-07 1.70175233935E-07 1.79465252602E-07 1.89254482643E-07 1.99569421572E-07 2.10437995234E-07 2.21889598582E-07 2.33955329424E-07 2.46667683761E-07 2.60061093244E-07 2.74171558327E-07 2.89037334972E-07 3.04698239600E-07 3.21196706822E-07 3.38576857349E-07 3.56885762461E-07 3.76172155417E-07 3.96488350201E-07 4.17888506696E-07 4.40430101610E-07 4.64173670636E-07 4.89182629731E-07 5.15524029782E-07 5.43268350596E-07 5.72489712130E-07 6.03266378727E-07 6.35680014673E-07 6.69817947902E-07 7.05770516525E-07 7.43633989032E-07 7.83509140401E-07 8.25502152956E-07 8.69724750329E-07 9.16294852673E-07 9.65335894750E-07 1.01697873445E-06 1.07136004026E-06 1.12862467358E-06 1.18892423485E-06 1.25241902340E-06 1.31927735852E-06 1.38967626945E-06 1.46380247369E-06 1.54185219189E-06 1.62403213703E-06 1.71055970590E-06 1.80166360760E-06 1.89758519009E-06 1.99857742115E-06 2.10490767642E-06 2.21685633117E-06 2.33471910040E-06 2.45880713447E-06 2.58944772305E-06 2.72698524158E-06 2.87178253864E-06 3.02422097436E-06 3.18470235741E-06 3.35364927160E-06 3.53150624000E-06 3.71874203195E-06 3.91584825793E-06 4.12334452504E-06 4.34177549434E-06 4.57171579630E-06 4.81376978233E-06 5.06857292720E-06 5.33679479687E-06 5.61913957871E-06 5.91634801269E-06 6.22920067535E-06 6.55851783546E-06 6.90516332340E-06 7.27004592070E-06 7.65412238529E-06 8.05839910397E-06 8.48393520078E-06 8.93184549463E-06 9.40330250345E-06 9.89954145919E-06 1.04218598543E-05 1.09716256265E-05 1.15502765661E-05 1.21593267331E-05 1.28003676292E-05 1.34750767619E-05 1.41852159211E-05 1.49326424769E-05 1.57193080558E-05 1.65472682643E-05 1.74186850062E-05 1.83358332852E-05 1.93011078101E-05 2.03170274568E-05 2.13862429655E-05 2.25115442220E-05 2.36958660646E-05 2.49422967879E-05 2.62540859024E-05 2.76346545683E-05 2.90875974847E-05 3.06167038976E-05 3.22259558823E-05 3.39195451187E-05 3.57018821340E-05 3.75776076485E-05 3.95516041563E-05 4.16290101383E-05 4.38152302856E-05 4.61159534778E-05 4.85371636655E-05 5.10851582454E-05 5.37665621589E-05 5.65883464355E-05 5.95578457504E-05 6.26827768621E-05 6.59712585947E-05 6.94318354256E-05 7.30734925312E-05 7.69056896683E-05 8.09383724111E-05 8.51820128593E-05 8.96476202797E-05 9.43467852404E-05 9.92916960740E-05 1.04495178770E-04 1.09970728468E-04 1.15732540029E-04 1.21795548297E-04 1.28175468303E-04 1.34888829142E-04 1.41953022345E-04 1.49386343450E-04 1.57208041943E-04 1.65438363570E-04 1.74098614211E-04 1.83211201922E-04 1.92799700453E-04 2.02888913392E-04 2.13504926172E-04 2.24675187053E-04 2.36428563803E-04 2.48795429274E-04 2.61807728748E-04 2.75499068808E-04 2.89904799681E-04 3.05062104788E-04 3.21010100479E-04 3.37789926817E-04 3.55444860460E-04 3.74020421679E-04 3.93564487996E-04 4.14127419858E-04 4.35762184831E-04 4.58524492525E-04 4.82472939734E-04 5.07669151445E-04 5.34177945014E-04 5.62067486614E-04 5.91409464863E-04 6.22279282026E-04 6.54756225030E-04 6.88923680698E-04 7.24869341335E-04 7.62685419918E-04 8.02468888220E-04 8.44321719013E-04 8.88351136016E-04 9.34669887136E-04 9.83396525774E-04 1.03465570673E-03 1.08857849051E-03 1.14530268287E-03 1.20497315924E-03 1.26774224194E-03 1.33377006548E-03 1.40322497669E-03 1.47628395070E-03 1.55313302881E-03 1.63396776567E-03 1.71899372893E-03 1.80842698828E-03 1.90249464074E-03 2.00143538057E-03 2.10550007090E-03 2.21495235124E-03 2.33006928171E-03 2.45114201694E-03 2.57847649732E-03 2.71239419335E-03 2.85323288219E-03 3.00134744138E-03 3.15711071345E-03 3.32091437896E-03 3.49316989633E-03 3.67430946785E-03 3.86478706254E-03 4.06507948748E-03 4.27568748217E-03 4.49713692626E-03 4.72998001733E-03 4.97479657734E-03 5.23219538242E-03 5.50281554773E-03 5.78732800745E-03 6.08643702008E-03 6.40088177469E-03 6.73143804352E-03 7.07891993050E-03 7.44418166483E-03 7.82811952096E-03 8.23167374356E-03 8.65583065680E-03 9.10162476004E-03 9.57014098026E-03 1.00625169922E-02 1.05799456320E-02 1.11236774113E-02 1.16950231232E-02 1.22953565904E-02 1.29261174314E-02 1.35888140533E-02 1.42850266297E-02 1.50164102978E-02 1.57846983961E-02 1.65917058546E-02 1.74393326725E-02 1.83295675693E-02 1.92644916650E-02 2.02462823830E-02 2.12772173787E-02 2.23596786517E-02 2.34961567467E-02 2.46892550620E-02 2.59416943081E-02 2.72563170253E-02 2.86360922433E-02 3.00841202491E-02 3.16036373826E-02 3.31980210342E-02 3.48707945947E-02 3.66256325579E-02 3.84663656527E-02 4.03969860107E-02 4.24216523782E-02 4.45446953047E-02 4.67706223759E-02 4.91041233285E-02 5.15500752202E-02 5.41135474050E-02 5.67998064261E-02 5.96143208132E-02 6.25627655922E-02 6.56510266171E-02 6.88852046189E-02 7.22716189029E-02 7.58168106380E-02 7.95275457597E-02 8.34108172346E-02 8.74738468876E-02 9.17240863586E-02 9.61692174526E-02 1.00817151550E-01 1.05676028022E-01 1.10754211667E-01 1.16060288798E-01 1.21603062124E-01 1.27391544079E-01 1.33434948524E-01 1.39742680697E-01 1.46324325152E-01 1.53189631550E-01 1.60348498095E-01 1.67810952453E-01 1.75587129786E-01 1.83687247825E-01 1.92121578665E-01 2.00900416951E-01 2.10034044398E-01 2.19532689951E-01 2.29406485758E-01 2.39665418404E-01 2.50319274840E-01 2.61377583307E-01 2.72849548219E-01 2.84743979108E-01 2.97069213201E-01 3.09833030896E-01 3.23042564750E-01 3.36704199986E-01 3.50823468399E-01 3.65404932823E-01 3.80452064403E-01 3.95967109927E-01 4.11950951431E-01 4.28402955285E-01 4.45320813486E-01 4.62700373867E-01 4.80535462717E-01 4.98817696234E-01 5.17536284611E-01 5.36677825608E-01 5.56226091317E-01 5.76161805555E-01 5.96462415635E-01 6.17101856728E-01 6.38050312490E-01 6.59273970939E-01 6.80734779593E-01 7.02390199948E-01 7.24192964329E-01 7.46090838471E-01 7.68026390670E-01 7.89936773828E-01 8.11753520873E-01 8.33402360952E-01 8.54803057916E-01 8.75869279185E-01 8.96508497525E-01 9.16621934447E-01 9.36104549062E-01 9.54845081616E-01 9.72726156045E-01 9.89624452097E-01 1.00541095115E+00 1.01995126685E+00 1.03310606493E+00 1.04473158244E+00 1.05468025165E+00 1.06280143514E+00 1.06894227937E+00 1.07294868779E+00 1.07466642041E+00 1.07394231634E+00 1.07062564185E+00 1.06456955606E+00 1.05563269012E+00 1.04368082462E+00 1.02858865387E+00 1.01024161183E+00 9.88537738436E-01 9.63389550637E-01 9.34725884457E-01 9.02493660996E-01 8.66659530728E-01 8.27211337047E-01 7.84159342987E-01 7.37537155241E-01 6.87402280986E-01 6.33836254566E-01 5.76944271164E-01 5.16854279116E-01 4.53715489451E-01 3.87696289009E-01 3.18981564939E-01 2.47769493328E-01 1.74267886851E-01 9.86902642734E-02 2.12518727273E-02 -5.78340109494E-02 -1.38359075760E-01 -2.20121721821E-01 -3.02926883512E-01 -3.86583115132E-01 -4.70895988223E-01 -5.55656709177E-01 -6.40624756953E-01 -7.25503257360E-01 -8.09905799207E-01 -8.93313473823E-01 -9.75021131408E-01 -1.05407225122E+00 -1.12918246616E+00 -1.19865276608E+00 -1.26027478950E+00 -1.31123253662E+00 -1.34800737737E+00 -1.36629654353E+00 -1.36095947036E+00 -1.32601152770E+00 -1.25364094886E+00 -1.16078883492E+00 -1.04691633164E+00 -9.11241763736E-01 -7.54781277594E-01 -5.81491382278E-01 -3.99842411944E-01 -2.24859089656E-01 -8.03438453164E-02 -5.30984085982E-03 2.79471306835E-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 9 Number of nonzero Dij 1 1 1.90614995166E-01 1 2 4.04125749742E-01 2 2 1.56234619114E+00 3 3 9.76923496447E+00 3 4 1.45504587331E+01 4 4 2.09220033335E+01 5 5 6.59341999666E+01 5 6 7.86329516816E+01 6 6 9.37127077020E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 9.50000000000E-01 2 9.50000000000E-01 3 9.50000000000E-01 4 9.50000000000E-01 5 9.50000000000E-01 1 1 0 i j (l(j)) -1.28049885555E-01 Q_int 0.00000000000E+00 -2.93792844325E-11 -1.19534513555E-10 -2.73582769933E-10 -4.94766073466E-10 -7.86455987651E-10 -1.15215838975E-09 -1.59551841064E-09 -2.12032555025E-09 -2.73051897474E-09 -3.43019300179E-09 -4.22360278058E-09 -5.11517017326E-09 -6.10948984492E-09 -7.21133556945E-09 -8.42566675866E-09 -9.75763522269E-09 -1.12125921696E-08 -1.27960954524E-08 -1.45139170728E-08 -1.63720509494E-08 -1.83767209611E-08 -2.05343892739E-08 -2.28517649621E-08 -2.53358129329E-08 -2.79937631671E-08 -3.08331202842E-08 -3.38616734452E-08 -3.70875066045E-08 -4.05190091219E-08 -4.41648867497E-08 -4.80341730044E-08 -5.21362409406E-08 -5.64808153369E-08 -6.10779853115E-08 -6.59382173808E-08 -7.10723689765E-08 -7.64917024374E-08 -8.22078994928E-08 -8.82330762536E-08 -9.45797987300E-08 -1.01261098893E-07 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