Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 13 4 15 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.30000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.00000000000 1.35000000000 -6.01093854600 2P 2 1 6.00 0.00000000000 1.45000000000 -3.61688065300 3S 3 0 1.70 0.00000000000 1.35000000000 -0.49229466300 0 Version Number Mg Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 10.00000000000 Z valence -124.80620651600 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 821 Number of points in mesh 3 7 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 6.00 3S 0 1.70 0.00000000000E+00 4.76837594689E-09 9.65746390557E-09 1.46703197152E-08 1.98100765738E-08 2.50799469967E-08 3.04832248246E-08 3.60232872819E-08 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6.49038362331E-05 6.99607127271E-05 7.54114789951E-05 8.12868138273E-05 8.76197867405E-05 9.44460352186E-05 1.01803979911E-04 1.09735030028E-04 1.18283818098E-04 1.27498461017E-04 1.37430806312E-04 1.48136756725E-04 1.59676557759E-04 1.72115147265E-04 1.85522529386E-04 1.99974142664E-04 2.15551315612E-04 2.32341702505E-04 2.50439780912E-04 2.69947397988E-04 2.90974310504E-04 3.13638837951E-04 3.38068509381E-04 3.64400775294E-04 3.92783804355E-04 4.23377279528E-04 4.56353334603E-04 4.91897497853E-04 5.30209735023E-04 5.71505598537E-04 6.16017391453E-04 6.63995526953E-04 7.15709896312E-04 7.71451399276E-04 8.31533590232E-04 8.96294402755E-04 9.66098092772E-04 1.04133725464E-03 1.12243502276E-03 1.20984748409E-03 1.30406616638E-03 1.40562087790E-03 1.51508261924E-03 1.63306680031E-03 1.76023671935E-03 1.89730721597E-03 2.04504873675E-03 2.20429162243E-03 2.37593073626E-03 2.56093051889E-03 2.76033030520E-03 2.97525020321E-03 3.20689730201E-03 3.45657241207E-03 3.72567734117E-03 4.01572263829E-03 4.32833607598E-03 4.66527163126E-03 5.02841924661E-03 5.41981532635E-03 5.84165393421E-03 6.29629901324E-03 6.78629735950E-03 7.31439265647E-03 7.88354058752E-03 8.49692495665E-03 9.15797518798E-03 9.87038496322E-03 1.06381322992E-02 1.14655011620E-02 1.23571044518E-02 1.33179089448E-02 1.43532617519E-02 1.54689188183E-02 1.66710754259E-02 1.79663986604E-02 1.93620624046E-02 2.08657844011E-02 2.24858659936E-02 2.42312344502E-02 2.61114878446E-02 2.81369430654E-02 3.03186864640E-02 3.26686276881E-02 3.51995566069E-02 3.79252031708E-02 4.08603007597E-02 4.40206522816E-02 4.74231995645E-02 5.10860956102E-02 5.50287793715E-02 5.92720532728E-02 6.38381624093E-02 6.87508753505E-02 7.40355658080E-02 7.97192938934E-02 8.58308865807E-02 9.24010152523E-02 9.94622691868E-02 1.07049222845E-01 1.15198494172E-01 1.23948791717E-01 1.33340946281E-01 1.43417923412E-01 1.54224811973E-01 1.65808782398E-01 1.78219009006E-01 1.91506547482E-01 2.05724159266E-01 2.20926072446E-01 2.37167666595E-01 2.54505069425E-01 2.72994648398E-01 2.92692381461E-01 3.13653087129E-01 3.35929492548E-01 3.59571117301E-01 3.84622946585E-01 4.11123867686E-01 4.39104841533E-01 4.68586779264E-01 4.99578096068E-01 5.32071912660E-01 5.66042879526E-01 6.01443602617E-01 6.38200655401E-01 6.76210174101E-01 7.15333044810E-01 7.55389711411E-01 7.96154657908E-01 8.37350648640E-01 8.78642852120E-01 9.19633019390E-01 9.59853949001E-01 9.98764538085E-01 1.03574579866E+00 1.07009830974E+00 1.10104167081E+00 1.12771662774E+00 1.14919064226E+00 1.16446776675E+00 1.17250375790E+00 1.17222738668E+00 1.16256886968E+00 1.14249621428E+00 1.11106000626E+00 1.06744672921E+00 1.01104003082E+00 9.41488399836E-01 8.58776426016E-01 7.63295154697E-01 6.55905012351E-01 5.37982413892E-01 4.11438626305E-01 2.78697038298E-01 1.42613188700E-01 6.32154683164E-03 -1.27004683674E-01 -2.54487840060E-01 -3.73968039942E-01 -4.84484673717E-01 -5.86753389583E-01 -6.83524578455E-01 -7.79642897329E-01 -8.81547977944E-01 -9.95876620923E-01 -1.12677663190E+00 -1.27158437661E+00 -1.41477101261E+00 -1.52005926830E+00 -1.56564554379E+00 -1.49314219363E+00 -1.22682210543E+00 -7.35361047480E-01 -1.74504290789E-01 9.24701514248E-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 12 Number of nonzero Dij 1 1 -1.68774347700E+00 1 2 -6.12733669692E-01 1 3 -1.56064916195E+00 2 2 2.50884324357E+01 2 3 9.57717635838E+00 3 3 -2.05294779642E+00 4 4 2.29542412049E+01 4 5 -3.20369938819E+01 5 5 4.28386038415E+01 6 6 4.68148609157E+00 6 7 -3.80199444367E+00 7 7 3.09847494489E+00 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.20000000000E+00 2 1.20000000000E+00 3 1.20000000000E+00 4 1.20000000000E+00 5 1.20000000000E+00 1 1 0 i j (l(j)) 1.08525042206E-01 Q_int 0.00000000000E+00 5.44093746488E-17 2.23181886640E-16 5.15005556240E-16 9.39085350516E-16 1.50517149786E-15 2.22358930005E-15 3.10527051981E-15 4.16178642575E-15 5.40538258106E-15 6.84901546639E-15 8.50639103243E-15 1.03920052823E-14 1.25211869893E-14 1.49101426606E-14 1.75760038643E-14 2.05368770406E-14 2.38118959286E-14 2.74212767421E-14 3.13863762377E-14 3.57297528254E-14 4.04752308795E-14 4.56479684138E-14 5.12745282983E-14 5.73829531983E-14 6.40028444289E-14 7.11654449293E-14 7.89037265675E-14 8.72524820014E-14 9.62484213308E-14 1.05930273788E-13 1.16338894731E-13 1.27517378201E-13 1.39511175355E-13 1.52368219049E-13 1.66139054914E-13 1.80876979241E-13 1.96638184042E-13 2.13481909642E-13 2.31470605212E-13 2.50670097626E-13 2.71149769096E-13 2.92982744017E-13 3.16246085520E-13 3.41021002210E-13 3.67393065631E-13 3.95452439002E-13 4.25294117812E-13 4.57018182877E-13 4.90730066511E-13 5.26540832476E-13 5.64567470428E-13 6.04933205612E-13 6.47767824568E-13 6.93208017707E-13 7.41397739588E-13 7.92488587847E-13 8.46640201700E-13 9.04020681055E-13 9.64807027288E-13 1.02918560678E-12 1.09735263843E-12 1.16951470630E-12 1.24588929880E-12 1.32670537566E-12 1.41220396417E-12 1.50263878627E-12 1.59827691787E-12 1.69939948235E-12 1.80630237969E-12 1.91929705330E-12 2.03871129638E-12 2.16489009983E-12 2.29819654395E-12 2.43901273601E-12 2.58774079622E-12 2.74480389453E-12 2.91064734076E-12 3.08573973101E-12 3.27057415307E-12 3.46566945393E-12 3.67157157260E-12 3.88885494157E-12 4.11812396036E-12 4.36001454510E-12 4.61519575772E-12 4.88437151912E-12 5.16828241048E-12 5.46770756728E-12 5.78346667084E-12 6.11642204225E-12 6.46748084414E-12 6.83759739568E-12 7.22777560667E-12 7.63907153685E-12 8.07259608689E-12 8.52951782772E-12 9.01106597543E-12 9.51853351910E-12 1.00532805095E-11 1.06167375169E-11 1.12104092666E-11 1.18358784613E-11 1.24948098005E-11 1.31889542053E-11 1.39201532620E-11 1.46903438925E-11 1.55015632657E-11 1.63559539615E-11 1.72557693987E-11 1.82033795437E-11 1.92012769115E-11 2.02520828748E-11 2.13585542977E-11 2.25235905106E-11 2.37502406422E-11 2.50417113294E-11 2.64013748224E-11 2.78327775066E-11 2.93396488617E-11 3.09259108816E-11 3.25956879774E-11 3.43533173894E-11 3.62033601338E-11 3.81506125110E-11 4.02001182059E-11 4.23571810081E-11 4.46273781864E-11 4.70165745496E-11 4.95309372291E-11 5.21769512203E-11 5.49614357223E-11 5.78915613164E-11 6.09748680255E-11 6.42192843024E-11 6.76331469906E-11 7.12252223117E-11 7.50047279286E-11 7.89813561420E-11 8.31652982771E-11 8.75672703218E-11 9.21985398814E-11 9.70709545161E-11 1.02196971533E-10 1.07589689306E-10 1.13262880205E-10 1.19231025216E-10 1.25509350329E-10 1.32113864807E-10 1.39061401409E-10 1.46369658677E-10 1.54057245399E-10 1.62143727346E-10 1.70649676415E-10 1.79596722287E-10 1.89007606736E-10 1.98906240729E-10 2.09317764451E-10 2.20268610415E-10 2.31786569798E-10 2.43900862197E-10 2.56642208952E-10 2.70042910230E-10 2.84136926074E-10 2.98959961598E-10 3.14549556559E-10 3.30945179521E-10 3.48188326857E-10 3.66322626814E-10 3.85393948934E-10 4.05450519076E-10 4.26543040339E-10 4.48724820199E-10 4.72051904149E-10 4.96583216211E-10 5.22380706645E-10 5.49509507239E-10 5.78038094562E-10 6.08038461591E-10 6.39586298143E-10 6.72761180559E-10 7.07646771116E-10 7.44331027671E-10 7.82906424055E-10 8.23470181769E-10 8.66124513567E-10 9.10976879529E-10 9.58140256269E-10 1.00773341995E-09 1.05988124381E-09 1.11471501095E-09 1.17237274318E-09 1.23299954669E-09 1.29674797549E-09 1.36377841344E-09 1.43425947598E-09 1.50836843229E-09 1.58629164927E-09 1.66822505818E-09 1.75437464525E-09 1.84495696746E-09 1.94019969475E-09 2.04034218003E-09 2.14563605846E-09 2.25634587741E-09 2.37274975877E-09 2.49514009520E-09 2.62382428210E-09 2.75912548706E-09 2.90138345890E-09 3.05095537803E-09 3.20821675055E-09 3.37356234811E-09 3.54740719603E-09 3.73018761208E-09 3.92236229847E-09 4.12441348990E-09 4.33684816046E-09 4.56019929242E-09 4.79502721006E-09 5.04192098194E-09 5.30149989504E-09 5.57441500451E-09 5.86135076286E-09 6.16302673273E-09 6.48019938746E-09 6.81366400399E-09 7.16425665286E-09 7.53285629017E-09 7.92038695689E-09 8.32782009092E-09 8.75617695766E-09 9.20653120529E-09 9.68001155101E-09 1.01778046050E-08 1.07011578394E-08 1.12513827091E-08 1.18298579329E-08 1.24380329430E-08 1.30774315108E-08 1.37496555595E-08 1.44563891712E-08 1.51994028001E-08 1.59805577018E-08 1.68018105894E-08 1.76652185282E-08 1.85729440818E-08 1.95272607220E-08 2.05305585159E-08 2.15853501043E-08 2.26942769876E-08 2.38601161331E-08 2.50857869213E-08 2.63743584489E-08 2.77290572053E-08 2.91532751434E-08 3.06505781644E-08 3.22247150369E-08 3.38796267736E-08 3.56194564895E-08 3.74485597643E-08 3.93715155372E-08 4.13931375596E-08 4.35184864357E-08 4.57528822797E-08 4.81019180224E-08 5.05714734003E-08 5.31677296614E-08 5.58971850254E-08 5.87666709365E-08 6.17833691495E-08 6.49548296920E-08 6.82889897477E-08 7.17941935074E-08 7.54792130384E-08 7.93532702239E-08 8.34260598266E-08 8.77077737356E-08 9.22091264566E-08 9.69413819078E-08 1.01916381591E-07 1.07146574208E-07 1.12645046791E-07 1.18425557434E-07 1.24502569704E-07 1.30891288807E-07 1.37607699619E-07 1.44668606661E-07 1.52091676125E-07 1.59895480054E-07 1.68099542792E-07 1.76724389807E-07 1.85791599023E-07 1.95323854783E-07 2.05345004582E-07 2.15880118698E-07 2.26955552895E-07 2.38599014329E-07 2.50839630839E-07 2.63708023790E-07 2.77236384650E-07 2.91458555491E-07 3.06410113623E-07 3.22128460562E-07 3.38652915563E-07 3.56024813943E-07 3.74287610456E-07 3.93486987954E-07 4.13670971631E-07 4.34890049119E-07 4.57197296742E-07 4.80648512241E-07 5.05302354310E-07 5.31220489280E-07 5.58467745327E-07 5.87112274584E-07 6.17225723567E-07 6.48883412335E-07 6.82164522841E-07 7.17152296936E-07 7.53934244524E-07 7.92602362390E-07 8.33253364251E-07 8.75988922595E-07 9.20915922924E-07 9.68146731029E-07 1.01779947397E-06 1.06999833546E-06 1.12487386638E-06 1.18256331128E-06 1.24321095148E-06 1.30696846592E-06 1.37399531041E-06 1.44445911637E-06 1.51853610993E-06 1.59641155269E-06 1.67828020485E-06 1.76434681229E-06 1.85482661849E-06 1.94994590273E-06 2.04994254590E-06 2.15506662532E-06 2.26558104001E-06 2.38176216805E-06 2.50390055763E-06 2.63230165357E-06 2.76728656097E-06 2.90919284815E-06 3.05837539066E-06 3.21520725856E-06 3.38008064923E-06 3.55340786798E-06 3.73562235891E-06 3.92717978862E-06 4.12855918549E-06 4.34026413735E-06 4.56282405055E-06 4.79679547352E-06 5.04276348828E-06 5.30134317316E-06 5.57318114057E-06 5.85895715358E-06 6.15938582532E-06 6.47521840556E-06 6.80724465875E-06 7.15629483846E-06 7.52324176287E-06 7.90900299672E-06 8.31454314509E-06 8.74087626471E-06 9.18906839881E-06 9.66024024198E-06 1.01555699415E-05 1.06762960421E-05 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