Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 9 15 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.60000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 2S 2 0 2.00 0.00000000000 1.37000000000 -4.13959721100 2P 2 1 6.00 0.00000000000 1.47000000000 -2.11807132100 3S 3 0 1.00 0.00000000000 1.37000000000 -0.20745062600 0 Version Number Na Element US Ultrasoft pseudopotential F Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 9.00000000000 Z valence -95.02503549740 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 819 Number of points in mesh 3 5 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 2S 0 2.00 2P 1 6.00 3S 0 1.00 0.00000000000E+00 5.20186466933E-09 1.05354151697E-08 1.60039851438E-08 2.16109926260E-08 2.73599421783E-08 3.32544270814E-08 3.92981315803E-08 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2.92017702373E-05 3.14769509531E-05 3.39294472191E-05 3.65730842433E-05 3.94227665882E-05 4.24945613956E-05 4.58057901517E-05 4.93751263043E-05 5.32227007820E-05 5.73702166944E-05 6.18410713091E-05 6.66604892527E-05 7.18556654068E-05 7.74559184608E-05 8.34928583762E-05 9.00005644738E-05 9.70157795424E-05 1.04578118526E-04 1.12730292963E-04 1.21518354641E-04 1.30991956606E-04 1.41204635983E-04 1.52214118993E-04 1.64082648871E-04 1.76877341890E-04 1.90670568636E-04 2.05540367875E-04 2.21570891915E-04 2.38852886918E-04 2.57484212833E-04 2.77570402220E-04 2.99225265150E-04 3.22571541870E-04 3.47741605677E-04 3.74878224971E-04 4.04135381620E-04 4.35679158345E-04 4.69688694726E-04 5.06357219389E-04 5.45893166785E-04 5.88521379903E-04 6.34484412183E-04 6.84043932617E-04 7.37482242648E-04 7.95103917706E-04 8.57237576993E-04 9.24237799164E-04 9.96487190767E-04 1.07439862152E-03 1.15841764282E-03 1.24902509772E-03 1.34673994744E-03 1.45212232425E-03 1.56577683328E-03 1.68835612594E-03 1.82056476019E-03 1.96316338093E-03 2.11697324081E-03 2.28288108995E-03 2.46184447246E-03 2.65489745160E-03 2.86315681284E-03 3.08782877581E-03 3.33021625957E-03 3.59172675482E-03 3.87388084000E-03 4.17832141206E-03 4.50682367905E-03 4.86130598472E-03 5.24384153802E-03 5.65667111208E-03 6.10221681031E-03 6.58309697554E-03 7.10214234277E-03 7.66241354521E-03 8.26722007141E-03 8.92014081049E-03 9.62504630396E-03 1.03861228472E-02 1.12078985967E-02 1.20952718298E-02 1.30535415468E-02 1.40884405847E-02 1.52061714428E-02 1.64134450333E-02 1.77175225608E-02 1.91262607768E-02 2.06481608399E-02 2.22924210313E-02 2.40689935936E-02 2.59886459400E-02 2.80630265176E-02 3.03047355798E-02 3.27274011286E-02 3.53457602851E-02 3.81757462960E-02 4.12345813993E-02 4.45408756904E-02 4.81147320923E-02 5.19778574742E-02 5.61536798253E-02 6.06674713294E-02 6.55464769825E-02 7.08200482352E-02 7.65197809270E-02 8.26796564410E-02 8.93361847570E-02 9.65285475847E-02 1.04298739329E-01 1.12691703053E-01 1.21755457864E-01 1.31541213442E-01 1.42103466388E-01 1.53500072025E-01 1.65792284024E-01 1.79044752733E-01 1.93325471473E-01 2.08705658151E-01 2.25259557441E-01 2.43064146446E-01 2.62198724124E-01 2.82744362001E-01 3.04783190619E-01 3.28397492997E-01 3.53668573156E-01 3.80675364401E-01 4.09492739055E-01 4.40189478479E-01 4.72825860106E-01 5.07450816998E-01 5.44098625498E-01 5.82785078698E-01 6.23503107924E-01 6.66217822411E-01 7.10860949620E-01 7.57324676152E-01 8.05454913712E-01 8.55044046812E-01 9.05823261043E-01 9.57454603959E-01 1.00952299655E+00 1.06152849350E+00 1.11287918539E+00 1.16288524675E+00 1.21075475867E+00 1.25559207241E+00 1.29639962541E+00 1.33208426738E+00 1.36146929028E+00 1.38331346651E+00 1.39633846584E+00 1.39926601524E+00 1.39086605701E+00 1.37001691093E+00 1.33577801474E+00 1.28747516199E+00 1.22479724051E+00 1.14790227368E+00 1.05752908181E+00 9.55109155181E-01 8.42871470368E-01 7.23931185701E-01 6.02351743435E-01 4.83169372156E-01 3.72370018500E-01 2.76812293484E-01 2.04097359093E-01 1.62399444305E-01 1.58627344231E-01 1.60630470007E-01 1.56121793039E-01 1.44453635192E-01 1.25296029169E-01 9.89706716310E-02 6.70600809584E-02 3.34759642941E-02 6.91174464606E-03 -3.55231945890E-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 7 Number of nonzero Dij 1 1 -2.61366371305E+01 1 2 1.17589957160E+01 2 2 -1.71851590521E+01 3 3 -8.62960539786E+01 3 4 8.08045125797E+01 4 4 -8.97850282607E+01 5 5 -1.11461254992E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.25000000000E+00 2 1.25000000000E+00 3 1.25000000000E+00 4 1.25000000000E+00 5 1.25000000000E+00 1 1 0 i j (l(j)) 2.03913304587E-01 Q_int 0.00000000000E+00 8.98553189550E-17 3.68577652996E-16 8.50514986034E-16 1.55086902287E-15 2.48574194971E-15 3.67218566783E-15 5.12825362908E-15 6.87305540859E-15 8.92681415711E-15 1.13109270826E-14 1.40480291183E-14 1.71620599437E-14 2.06783345311E-14 2.46236174020E-14 2.90262007856E-14 3.39159868815E-14 3.93245744395E-14 4.52853498816E-14 5.18335831992E-14 5.90065288755E-14 6.68435320921E-14 7.53861404940E-14 8.46782218000E-14 9.47660875629E-14 1.05698623395E-13 1.17527425999E-13 1.30306947345E-13 1.44094646381E-13 1.58951148647E-13 1.74940414215E-13 1.92129914382E-13 2.10590817566E-13 2.30398184875E-13 2.51631175870E-13 2.74373265022E-13 2.98712469427E-13 3.24741588372E-13 3.52558455336E-13 3.82266203099E-13 4.13973542612E-13 4.47795056347E-13 4.83851506874E-13 5.22270161457E-13 5.63185133475E-13 6.06737741559E-13 6.53076887345E-13 7.02359452802E-13 7.54750718157E-13 8.10424801457E-13 8.69565120906E-13 9.32364881132E-13 9.99027584631E-13 1.06976756967E-12 1.14481057603E-12 1.22439434000E-12 1.30876922017E-12 1.39819885553E-12 1.49296085762E-12 1.59334753848E-12 1.69966667616E-12 1.81224231979E-12 1.93141563629E-12 2.05754580069E-12 2.19101093256E-12 2.33220908068E-12 2.48155925860E-12 2.63950253354E-12 2.80650317164E-12 2.98304984213E-12 3.16965688370E-12 3.36686563621E-12 3.57524584097E-12 3.79539711328E-12 4.02795049095E-12 4.27357006248E-12 4.53295467930E-12 4.80683975616E-12 5.09599916433E-12 5.40124722231E-12 5.72344078911E-12 6.06348146531E-12 6.42231790752E-12 6.80094826200E-12 7.20042272361E-12 7.62184622643E-12 8.06638127304E-12 8.53525090924E-12 9.02974185205E-12 9.55120777858E-12 1.01010727842E-11 1.06808350185E-11 1.12920705088E-11 1.19364371795E-11 1.26156790791E-11 1.33316308240E-11 1.40862222712E-11 1.48814834313E-11 1.57195496339E-11 1.66026669587E-11 1.75331979461E-11 1.85136276012E-11 1.95465697064E-11 2.06347734586E-11 2.17811304477E-11 2.29886819933E-11 2.42606268595E-11 2.56003293648E-11 2.70113279100E-11 2.84973439437E-11 3.00622913886E-11 3.17102865520E-11 3.34456585462E-11 3.52729602431E-11 3.71969797926E-11 3.92227527321E-11 4.13555747186E-11 4.36010149138E-11 4.59649300584E-11 4.84534792673E-11 5.10731395863E-11 5.38307223465E-11 5.67333903599E-11 5.97886759968E-11 6.30045001920E-11 6.63891924275E-11 6.99515117400E-11 7.37006688084E-11 7.76463491742E-11 8.17987376548E-11 8.61685440103E-11 9.07670299270E-11 9.56060373872E-11 1.00698018495E-10 1.06056066832E-10 1.11693950427E-10 1.17626146409E-10 1.23867877451E-10 1.30435150072E-10 1.37344794917E-10 1.44614509091E-10 1.52262900680E-10 1.60309535546E-10 1.68774986527E-10 1.77680885164E-10 1.87049976081E-10 1.96906174152E-10 2.07274624611E-10 2.18181766236E-10 2.29655397781E-10 2.41724747816E-10 2.54420548150E-10 2.67775111023E-10 2.81822410253E-10 2.96598166558E-10 3.12139937241E-10 3.28487210490E-10 3.45681504505E-10 3.63766471723E-10 3.82788008375E-10 4.02794369678E-10 4.23836290927E-10 4.45967114804E-10 4.69242925217E-10 4.93722688006E-10 5.19468398862E-10 5.46545238843E-10 5.75021737859E-10 6.04969946549E-10 6.36465616975E-10 6.69588392579E-10 7.04422007888E-10 7.41054498468E-10 7.79578421638E-10 8.20091088508E-10 8.62694807926E-10 9.07497142929E-10 9.54611180350E-10 1.00415581426E-09 1.05625604394E-09 1.11104328713E-09 1.16865570938E-09 1.22923857023E-09 1.29294458723E-09 1.35993431852E-09 1.43037656516E-09 1.50444879399E-09 1.58233758223E-09 1.66423908486E-09 1.75035952598E-09 1.84091571539E-09 1.93613559162E-09 2.03625879286E-09 2.14153725708E-09 2.25223585308E-09 2.36863304374E-09 2.49102158340E-09 2.61970925095E-09 2.75501962050E-09 2.89729287166E-09 3.04688664124E-09 3.20417691878E-09 3.36955898786E-09 3.54344841578E-09 3.72628209395E-09 3.91851933167E-09 4.12064300594E-09 4.33316077027E-09 4.55660632551E-09 4.79154075579E-09 5.03855393300E-09 5.29826599328E-09 5.57132888923E-09 5.85842802173E-09 6.16028395541E-09 6.47765422211E-09 6.81133521682E-09 7.16216419082E-09 7.53102134704E-09 7.91883204289E-09 8.32656910601E-09 8.75525526876E-09 9.20596572763E-09 9.67983083377E-09 1.01780389215E-08 1.07018392822E-08 1.12525452897E-08 1.18315376877E-08 1.24402680434E-08 1.30802623808E-08 1.37531249979E-08 1.44605424816E-08 1.52042879270E-08 1.59862253739E-08 1.68083144707E-08 1.76726153770E-08 1.85812939183E-08 1.95366270039E-08 2.05410083241E-08 2.15969543381E-08 2.27071105700E-08 2.38742582268E-08 2.51013211564E-08 2.63913731622E-08 2.77476456921E-08 2.91735359231E-08 3.06726152589E-08 3.22486382645E-08 3.39055520579E-08 3.56475061845E-08 3.74788629964E-08 3.94042085651E-08 4.14283641530E-08 4.35563982737E-08 4.57936393699E-08 4.81456891422E-08 5.06184365607E-08 5.32180725951E-08 5.59511057006E-08 5.88243780970E-08 6.18450828833E-08 6.50207820291E-08 6.83594252891E-08 7.18693700871E-08 7.55594024192E-08 7.94387588297E-08 8.35171495127E-08 8.78047825992E-08 9.23123896885E-08 9.70512526893E-08 1.02033232037E-07 1.07270796358E-07 1.12777053654E-07 1.18565784086E-07 1.24651474438E-07 1.31049354353E-07 1.37775434416E-07 1.44846546204E-07 1.52280384373E-07 1.60095550922E-07 1.68311601707E-07 1.76949095355E-07 1.86029644677E-07 1.95575970721E-07 2.05611959597E-07 2.16162722212E-07 2.27254657070E-07 2.38915516294E-07 2.51174475029E-07 2.64062204404E-07 2.77610948239E-07 2.91854603681E-07 3.06828805973E-07 3.22571017575E-07 3.39120621851E-07 3.56519021556E-07 3.74809742382E-07 3.94038541799E-07 4.14253523493E-07 4.35505257658E-07 4.57846907460E-07 4.81334361990E-07 5.06026376024E-07 5.31984716958E-07 5.59274319268E-07 5.87963446898E-07 6.18123863967E-07 6.49831014231E-07 6.83164209749E-07 7.18206829212E-07 7.55046526455E-07 7.93775449649E-07 8.34490471733E-07 8.77293432663E-07 9.22291394079E-07 9.69596907033E-07 1.01932829343E-06 1.07160994193E-06 1.12657261898E-06 1.18435379579E-06 1.24509799217E-06 1.30895713785E-06 1.37609095241E-06 1.44666734470E-06 1.52086283269E-06 1.59886298486E-06 1.68086288426E-06 1.76706761631E-06 1.85769278160E-06 1.95296503508E-06 2.05312265274E-06 2.15841612750E-06 2.26910879550E-06 2.38547749464E-06 2.50781325679E-06 2.63642203551E-06 2.77162547108E-06 2.91376169477E-06 3.06318617431E-06 3.22027260273E-06 3.38541383274E-06 3.55902285906E-06 3.74153385107E-06 3.93340323839E-06 4.13511085214E-06 4.34716112475E-06 4.57008435114E-06 4.80443801470E-06 5.05080818118E-06 5.30981096403E-06 5.58209406489E-06 5.86833839298E-06 6.16925976762E-06 6.48561070793E-06 6.81818231428E-06 7.16780624625E-06 7.53535680188E-06 7.92175310363E-06 8.32796139626E-06 8.75499746258E-06 9.20392916301E-06 9.67587910527E-06 1.01720274510E-05 1.06936148661E-05 1.12419456226E-05 1.18183908587E-05 1.24243920072E-05 1.30614643985E-05 1.37312010488E-05 1.44352766422E-05 1.51754517174E-05 1.59535770679E-05 1.67715983690E-05 1.76315610409E-05 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