Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 22 9 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 -6.03265571300 2P 2 1 6.00 0.00000000000 1.45000000000 -3.60392004200 3S 3 0 1.70 0.00000000000 1.35000000000 -0.48277091400 0 Version Number Mg Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 10.00000000000 Z valence -124.86777308600 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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5.34075890322E-05 5.75687824946E-05 6.20540911083E-05 6.68887487021E-05 7.20999669374E-05 7.77170679321E-05 8.37716599602E-05 9.02978152686E-05 9.73322514961E-05 1.04914552255E-04 1.13087380008E-04 1.21896717884E-04 1.31392136402E-04 1.41627050451E-04 1.52659049683E-04 1.64550197554E-04 1.77367389210E-04 1.91182737513E-04 2.06073951994E-04 2.22124806188E-04 2.39425588344E-04 2.58073611787E-04 2.78173777303E-04 2.99839129230E-04 3.23191528392E-04 3.48362313031E-04 3.75493038971E-04 4.04736288996E-04 4.36256502564E-04 4.70230928465E-04 5.06850603150E-04 5.46321418451E-04 5.88865303351E-04 6.34721423696E-04 6.84147573358E-04 7.37421586059E-04 7.94842903370E-04 8.56734267135E-04 9.23443490756E-04 9.95345454993E-04 1.07284417515E-03 1.15637506644E-03 1.24640741152E-03 1.34344692423E-03 1.44803865207E-03 1.56076996934E-03 1.68227387449E-03 1.81323255419E-03 1.95438112905E-03 2.10651181937E-03 2.27047833380E-03 2.44720061195E-03 2.63766999551E-03 2.84295467047E-03 3.06420568223E-03 3.30266327897E-03 3.55966380874E-03 3.83664714418E-03 4.13516460456E-03 4.45688760125E-03 4.80361681374E-03 5.17729214212E-03 5.58000340510E-03 6.01400175496E-03 6.48171211969E-03 6.98574641028E-03 7.52891779526E-03 8.11425606919E-03 8.74502402845E-03 9.42473524216E-03 1.01571729618E-02 1.09464104800E-02 1.17968330297E-02 1.27131610574E-02 1.37004754503E-02 1.47642442852E-02 1.59103516065E-02 1.71451282048E-02 1.84753843411E-02 1.99084449929E-02 2.14521871275E-02 2.31150796500E-02 2.49062258743E-02 2.68354085280E-02 2.89131378220E-02 3.11507020927E-02 3.35602215720E-02 3.61547051463E-02 3.89481099481E-02 4.19554043361E-02 4.51926334704E-02 4.86769880356E-02 5.24268756569E-02 5.64619946323E-02 6.08034101788E-02 6.54736321378E-02 7.04966939684E-02 7.58982323249E-02 8.17055658862E-02 8.79477729940E-02 9.46557660135E-02 1.01862361165E-01 1.09602341706E-01 1.17912511637E-01 1.26831737697E-01 1.36400975344E-01 1.46663275028E-01 1.57663763974E-01 1.69449597094E-01 1.82069871401E-01 1.95575495105E-01 2.10019003150E-01 2.25454308894E-01 2.41936379483E-01 2.59520822928E-01 2.78263370237E-01 2.98219236970E-01 3.19442344787E-01 3.41984381927E-01 3.65893680801E-01 3.91213886865E-01 4.17982393182E-01 4.46228513157E-01 4.75971362068E-01 5.07217420404E-01 5.39957750242E-01 5.74164840640E-01 6.09789061587E-01 6.46754712282E-01 6.84955661307E-01 7.24250587937E-01 7.64457853888E-01 8.05350059049E-01 8.46648364136E-01 8.88016704708E-01 9.29056065532E-01 9.69299043989E-01 1.00820499776E+00 1.04515614973E+00 1.07945511295E+00 1.11032439150E+00 1.13690851645E+00 1.15827957416E+00 1.17344697317E+00 1.18137236589E+00 1.18099066565E+00 1.17123806757E+00 1.15108785302E+00 1.11959449966E+00 1.07594619029E+00 1.01952515571E+00 9.49974357027E-01 8.67267752503E-01 7.71779771225E-01 6.64347628042E-01 5.46317803112E-01 4.19565531075E-01 2.86473774006E-01 1.49856393981E-01 1.28098837114E-02 -1.21519770226E-01 -2.50262058991E-01 -3.71232836622E-01 -4.83403155511E-01 -5.87363895611E-01 -6.85675017501E-01 -7.82923406552E-01 -8.85235784911E-01 -9.98915201936E-01 -1.12782055877E+00 -1.26914926125E+00 -1.40752929186E+00 -1.50731947301E+00 -1.54714857957E+00 -1.47071300391E+00 -1.20493040619E+00 -7.20504436020E-01 -1.68395555394E-01 8.31009690036E-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 2.26845795101E+01 1 2 -6.84512493738E+00 1 3 -1.12280674298E+01 2 2 3.10254916880E-01 2 3 4.65780903423E+00 3 3 -2.58602880167E+00 4 4 2.33113050409E+01 4 5 -3.25084505020E+01 5 5 4.34830293486E+01 6 6 4.80960838832E+00 6 7 -4.02085333093E+00 7 7 3.36850730761E+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)) 1.74694088736E+00 Q_int 0.00000000000E+00 1.32844422174E-15 5.44914712985E-15 1.25742330208E-14 2.29284478211E-14 3.67498504066E-14 5.42905404858E-14 7.58174249493E-14 1.01613024687E-13 1.31976323978E-13 1.67223664665E-13 2.07689687445E-13 2.53728322714E-13 3.05713833555E-13 3.64041913561E-13 4.29130842349E-13 5.01422701753E-13 5.81384655846E-13 6.69510298103E-13 7.66321069179E-13 8.72367748968E-13 9.88232026787E-13 1.11452815374E-12 1.25190468150E-12 1.40104629202E-12 1.56267572280E-12 1.73755579280E-12 1.92649153402E-12 2.13033243435E-12 2.34997479742E-12 2.58636422546E-12 2.84049823152E-12 3.11342898784E-12 3.40626621725E-12 3.72018023510E-12 4.05640514949E-12 4.41624222792E-12 4.80106343896E-12 5.21231517804E-12 5.65152218677E-12 6.12029167591E-12 6.62031766228E-12 7.15338553090E-12 7.72137683382E-12 8.32627433786E-12 8.97016733411E-12 9.65525722277E-12 1.03838633874E-11 1.11584293735E-11 1.19815293871E-11 1.28558751305E-11 1.37843229905E-11 1.47698816007E-11 1.58157197933E-11 1.69251749635E-11 1.81017618659E-11 1.93491818664E-11 2.06713326720E-11 2.20723185633E-11 2.35564611570E-11 2.51283107231E-11 2.67926580877E-11 2.85545471503E-11 3.04192880474E-11 3.23924709964E-11 3.44799808532E-11 3.66880124218E-11 3.90230865543E-11 4.14920670809E-11 4.41021786136E-11 4.68610252684E-11 4.97766103534E-11 5.28573570709E-11 5.61121302888E-11 5.95502594324E-11 6.31815625577E-11 6.70163716645E-11 7.10655593142E-11 7.53405666194E-11 7.98534326750E-11 8.46168255055E-11 8.96440746066E-11 9.49492051626E-11 1.00546974025E-10 1.06452907546E-10 1.12683341356E-10 1.19255462193E-10 1.26187351882E-10 1.33498033579E-10 1.41207520396E-10 1.49336866527E-10 1.57908221001E-10 1.66944884213E-10 1.76471367345E-10 1.86513454861E-10 1.97098270202E-10 2.08254344873E-10 2.20011691074E-10 2.32401878067E-10 2.45458112477E-10 2.59215322709E-10 2.73710247721E-10 2.88981530345E-10 3.05069815418E-10 3.22017852951E-10 3.39870606599E-10 3.58675367713E-10 3.78481875249E-10 3.99342441836E-10 4.21312086330E-10 4.44448673174E-10 4.68813058920E-10 4.94469246278E-10 5.21484546082E-10 5.49929747577E-10 5.79879297446E-10 6.11411488047E-10 6.44608655308E-10 6.79557386791E-10 7.16348740441E-10 7.55078474574E-10 7.95847289668E-10 8.38761082584E-10 8.83931213825E-10 9.31474788540E-10 9.81514951936E-10 1.03418119987E-09 1.08960970541E-09 1.14794366208E-09 1.20933364486E-09 1.27393798960E-09 1.34192319199E-09 1.41346432694E-09 1.48874548957E-09 1.56796025878E-09 1.65131218464E-09 1.73901530078E-09 1.83129466312E-09 1.92838691617E-09 2.03054088852E-09 2.13801821875E-09 2.25109401359E-09 2.37005753980E-09 2.49521295153E-09 2.62688005505E-09 2.76539511275E-09 2.91111168833E-09 3.06440153538E-09 3.22565553164E-09 3.39528466105E-09 3.57372104633E-09 3.76141903449E-09 3.95885633800E-09 4.16653523457E-09 4.38498382850E-09 4.61475737667E-09 4.85643968260E-09 5.11064456213E-09 5.37801738410E-09 5.65923669025E-09 5.95501589816E-09 6.26610509153E-09 6.59329290233E-09 6.93740848953E-09 7.29932361930E-09 7.67995485197E-09 8.08026584109E-09 8.50126975055E-09 8.94403179560E-09 9.40967191424E-09 9.89936757566E-09 1.04143567328E-08 1.09559409260E-08 1.15254885468E-08 1.21244382675E-08 1.27543026487E-08 1.34166719300E-08 1.41132180163E-08 1.48456986683E-08 1.56159619076E-08 1.64259506480E-08 1.72777075645E-08 1.81733802118E-08 1.91152264054E-08 2.01056198784E-08 2.11470562293E-08 2.22421591734E-08 2.33936871166E-08 2.46045400646E-08 2.58777668880E-08 2.72165729586E-08 2.86243281785E-08 3.01045754204E-08 3.16610394005E-08 3.32976360072E-08 3.50184821078E-08 3.68279058579E-08 3.87304575399E-08 4.07309209571E-08 4.28343254124E-08 4.50459583010E-08 4.73713783489E-08 4.98164295307E-08 5.23872557005E-08 5.50903159738E-08 5.79324008976E-08 6.09206494499E-08 6.40625669114E-08 6.73660436531E-08 7.08393748875E-08 7.44912814327E-08 7.83309315413E-08 8.23679638489E-08 8.66125114988E-08 9.10752275043E-08 9.57673114116E-08 1.00700537329E-07 1.05887283397E-07 1.11340562761E-07 1.17074056144E-07 1.23102146081E-07 1.29439952912E-07 1.36103372617E-07 1.43109116600E-07 1.50474753502E-07 1.58218753168E-07 1.66360532858E-07 1.74920505839E-07 1.83920132459E-07 1.93381973846E-07 2.03329748359E-07 2.13788390929E-07 2.24784115455E-07 2.36344480380E-07 2.48498457652E-07 2.61276505201E-07 2.74710643148E-07 2.88834533909E-07 3.03683566417E-07 3.19294944654E-07 3.35707780728E-07 3.52963192721E-07 3.71104407554E-07 3.90176869127E-07 4.10228351999E-07 4.31309080908E-07 4.53471856406E-07 4.76772186950E-07 5.01268427749E-07 5.27021926747E-07 5.54097178083E-07 5.82561983416E-07 6.12487621532E-07 6.43949026638E-07 6.77024975802E-07 7.11798286006E-07 7.48356021297E-07 7.86789710565E-07 8.27195576481E-07 8.69674776184E-07 9.14333654295E-07 9.61284008917E-07 1.01064337126E-06 1.06253529963E-06 1.11708968844E-06 1.17444309314E-06 1.23473907172E-06 1.29812854381E-06 1.36477016813E-06 1.43483073931E-06 1.50848560505E-06 1.58591910473E-06 1.66732503039E-06 1.75290711147E-06 1.84287952428E-06 1.93746742775E-06 2.03690752648E-06 2.14144866277E-06 2.25135243896E-06 2.36689387173E-06 2.48836207985E-06 2.61606100729E-06 2.75031018335E-06 2.89144552180E-06 3.03982016094E-06 3.19580534681E-06 3.35979136160E-06 3.53218849972E-06 3.71342809391E-06 3.90396359390E-06 4.10427170049E-06 4.31485355765E-06 4.53623600582E-06 4.76897289944E-06 5.01364649208E-06 5.27086889249E-06 5.54128359539E-06 5.82556709074E-06 6.12443055544E-06 6.43862163188E-06 6.76892629759E-06 7.11617083079E-06 7.48122387671E-06 7.86499861985E-06 8.26845506759E-06 8.69260245094E-06 9.13850174834E-06 9.60726833883E-06 1.01000747913E-05 1.06181537968E-05 1.11628012510E-05 1.17353794948E-05 1.23373207212E-05 1.29701305569E-05 1.36353918268E-05 1.43347685128E-05 1.50700099142E-05 1.58429550224E-05 1.66555371196E-05 1.75097886129E-05 1.84078461169E-05 1.93519557961E-05 2.03444789820E-05 2.13878980779E-05 2.24848227659E-05 2.36379965330E-05 2.48503035311E-05 2.61247757891E-05 2.74646007946E-05 2.88731294642E-05 3.03538845229E-05 3.19105693123E-05 3.35470770510E-05 3.52675005695E-05 3.70761425445E-05 3.89775262574E-05 4.09764069044E-05 4.30777834872E-05 4.52869113120E-05 4.76093151307E-05 5.00508029545E-05 5.26174805764E-05 5.53157668383E-05 5.81524096800E-05 6.11345030119E-05 6.42695044519E-05 6.75652539722E-05 7.10299935013E-05 7.46723875311E-05 7.85015447810E-05 8.25270409717E-05 8.67589427667E-05 9.12078329413E-05 9.58848368412E-05 1.00801650198E-04 1.05970568371E-04 1.11404517085E-04 1.17117084748E-04 1.23122556422E-04 1.29435949537E-04 1.36073051433E-04 1.43050458831E-04 1.50385619322E-04 1.58096874983E-04 1.66203508233E-04 1.74725790035E-04 1.83685030570E-04 1.93103632502E-04 2.03005146989E-04 2.13414332542E-04 2.24357216921E-04 2.35861162185E-04 2.47954933093E-04 2.60668768994E-04 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