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 1.80000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.80000000000 -3.52711155300 4P 4 1 6.00 0.00000000000 2.00000000000 -2.05368307900 4D 4 2 1.00 0.00000000000 2.20000000000 -0.19451170000 5S 5 0 2.00 0.00000000000 1.80000000000 -0.31123467700 5P 5 1 0.00 0.00000000000 2.00000000000 -0.11011699300 0 Version Number Y Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 11.00000000000 Z valence -92.44353617500 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 885 Number of points in mesh 5 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 4S 0 2.00 4P 1 6.00 4D 2 1.00 5S 0 2.00 5P 1 0.00 0.00000000000E+00 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4.00587795457E-05 4.21537231260E-05 4.43580928854E-05 4.66775986440E-05 4.91182477491E-05 5.16863606722E-05 5.43885875620E-05 5.72319245951E-05 6.02237327639E-05 6.33717569411E-05 6.66841448058E-05 7.01694691549E-05 7.38367488502E-05 7.76954729033E-05 8.17556243038E-05 8.60277059552E-05 9.05227678456E-05 9.52524351485E-05 1.00228938238E-04 1.05465144383E-04 1.10974590439E-04 1.16771517859E-04 1.22870909426E-04 1.29288527157E-04 1.36040953610E-04 1.43145633689E-04 1.50620919704E-04 1.58486119167E-04 1.66761542267E-04 1.75468556895E-04 1.84629640517E-04 1.94268439589E-04 2.04409829645E-04 2.15079978971E-04 2.26306414822E-04 2.38118095281E-04 2.50545482257E-04 2.63620619551E-04 2.77377214621E-04 2.91850725264E-04 3.07078449229E-04 3.23099619600E-04 3.39955505888E-04 3.57689516985E-04 3.76347314092E-04 3.95976925519E-04 4.16628868863E-04 4.38356280262E-04 4.61215048739E-04 4.85263958065E-04 5.10564836520E-04 5.37182712791E-04 5.65185981377E-04 5.94646575803E-04 6.25640149998E-04 6.58246269708E-04 6.92548614211E-04 7.28635186226E-04 7.66598534725E-04 8.06535987853E-04 8.48549897551E-04 8.92747896822E-04 9.39243170864E-04 9.88154739899E-04 1.03960775783E-03 1.09373382590E-03 1.15067132204E-03 1.21056574384E-03 1.27357007533E-03 1.33984516570E-03 1.40956012746E-03 1.48289276224E-03 1.56002999469E-03 1.64116834128E-03 1.72651439257E-03 1.81628532339E-03 1.91070943123E-03 2.01002669302E-03 2.11448935701E-03 2.22436256283E-03 2.33992498498E-03 2.46146951725E-03 2.58930398436E-03 2.72375189038E-03 2.86515320407E-03 3.01386517834E-03 3.17026321649E-03 3.33474177266E-03 3.50771529986E-03 3.68961924248E-03 3.88091107502E-03 4.08207139130E-03 4.29360504476E-03 4.51604234222E-03 4.74994029492E-03 4.99588392421E-03 5.25448763474E-03 5.52639664431E-03 5.81228848083E-03 6.11287455663E-03 6.42890179678E-03 6.76115436076E-03 7.11045542680E-03 7.47766906474E-03 7.86370218853E-03 8.26950659207E-03 8.69608108392E-03 9.14447370166E-03 9.61578403259E-03 1.01111656276E-02 1.06318285167E-02 1.11790418381E-02 1.17541365600E-02 1.23585083348E-02 1.29936204492E-02 1.36610069053E-02 1.43622756179E-02 1.50991117336E-02 1.58732810900E-02 1.66866337809E-02 1.75411078762E-02 1.84387332705E-02 1.93816356544E-02 2.03720406467E-02 2.14122780427E-02 2.25047862236E-02 2.36521166890E-02 2.48569387352E-02 2.61220442920E-02 2.74503528417E-02 2.88449165618E-02 3.03089254981E-02 3.18457129566E-02 3.34587609403E-02 3.51517057787E-02 3.69283437684E-02 3.87926370295E-02 4.07487193098E-02 4.28009020073E-02 4.49536801031E-02 4.72117382658E-02 4.95799568608E-02 5.20634180415E-02 5.46674117308E-02 5.73974416217E-02 6.02592309823E-02 6.32587284338E-02 6.64021134424E-02 6.96958016760E-02 7.31464500269E-02 7.67609613019E-02 8.05464885502E-02 8.45104388395E-02 8.86604765788E-02 9.30045260794E-02 9.75507734989E-02 1.02307667821E-01 1.07283920988E-01 1.12488506826E-01 1.17930658862E-01 1.23619866640E-01 1.29565870609E-01 1.35778655162E-01 1.42268439876E-01 1.49045668500E-01 1.56120995679E-01 1.63505270976E-01 1.71209520069E-01 1.79244922774E-01 1.87622787495E-01 1.96354522005E-01 2.05451599862E-01 2.14925522431E-01 2.24787775767E-01 2.35049782202E-01 2.45722845948E-01 2.56818092372E-01 2.68346400305E-01 2.80318326939E-01 2.92744024567E-01 3.05633148780E-01 3.18994757187E-01 3.32837198287E-01 3.47167989523E-01 3.61993684044E-01 3.77319725182E-01 3.93150288144E-01 4.09488107966E-01 4.26334293000E-01 4.43688123297E-01 4.61546832881E-01 4.79905375554E-01 4.98756173072E-01 5.18088845657E-01 5.37889923615E-01 5.58142540317E-01 5.78826105520E-01 5.99915959480E-01 6.21383007255E-01 6.43193334047E-01 6.65307801394E-01 6.87681625709E-01 7.10263939677E-01 7.32997338688E-01 7.55817413896E-01 7.78652274997E-01 8.01422065709E-01 8.24038476251E-01 8.46404257650E-01 8.68412743647E-01 8.89947387479E-01 9.10881321179E-01 9.31076947488E-01 9.50385574731E-01 9.68647107876E-01 9.85689809533E-01 1.00133014790E+00 1.01537274937E+00 1.02761047722E+00 1.03782465872E+00 1.04578548702E+00 1.05125262539E+00 1.05397604528E+00 1.05369713149E+00 1.05015009134E+00 1.04306370634E+00 1.03216346824E+00 1.01717414285E+00 9.97822806883E-01 9.73842404179E-01 9.44975867434E-01 9.10980851320E-01 8.71635119475E-01 8.26742624664E-01 7.76140313741E-01 7.19705680761E-01 6.57365077595E-01 5.89102775294E-01 5.14970746270E-01 4.35099109826E-01 3.49707147167E-01 2.59114748335E-01 1.63754098796E-01 6.41813477383E-02 -3.89120796270E-02 -1.44688957776E-01 -2.52157068506E-01 -3.60162015078E-01 -4.67382867835E-01 -5.72331639037E-01 -6.73357777458E-01 -7.68659087799E-01 -8.56300710850E-01 -9.34244043833E-01 -1.00038772657E+00 -1.05262305517E+00 -1.08890639125E+00 -1.10735128504E+00 -1.10634309050E+00 -1.08448582905E+00 -1.04344947353E+00 -9.82649780665E-01 -9.02463674944E-01 -8.04159261985E-01 -6.90119150918E-01 -5.64086577177E-01 -4.31431102601E-01 -2.99421916157E-01 -1.77503544019E-01 -7.74639347296E-02 -1.42961111253E-02 7.65862376610E-04 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 9 Number of nonzero Dij 1 1 2.46532572931E-01 1 2 -2.19097521127E+00 2 2 -3.15283885768E+00 3 3 7.27004821663E+00 3 4 6.96864421105E+00 4 4 7.73988873255E+00 5 5 2.32940574797E+01 5 6 -3.22382395183E+01 6 6 4.52800190714E+01 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)) -4.88368346240E-01 Q_int 0.00000000000E+00 -6.42123048828E-12 -2.61258460752E-11 -5.97951263121E-11 -1.08137657459E-10 -1.71890339241E-10 -2.51819427436E-10 -3.48721613544E-10 -4.63425142830E-10 -5.96790972099E-10 -7.49713968577E-10 -9.23124151348E-10 -1.11798797682E-09 -1.33530966979E-09 -1.57613260163E-09 -1.84154071738E-09 -2.13266001328E-09 -2.45066006661E-09 -2.79675561970E-09 -3.17220821987E-09 -3.57832791738E-09 -4.01647502334E-09 -4.48806192970E-09 -4.99455499348E-09 -5.53747648747E-09 -6.11840661974E-09 -6.73898562437E-09 -7.40091592578E-09 -8.10596437939E-09 -8.85596459117E-09 -9.65281931876E-09 -1.04985029572E-08 -1.13950641120E-08 -1.23446282629E-08 -1.33494005206E-08 -1.44116684816E-08 -1.55338051821E-08 -1.67182721561E-08 -1.79676226012E-08 -1.92845046548E-08 -2.06716647862E-08 -2.21319513063E-08 -2.36683180021E-08 -2.52838278969E-08 -2.69816571435E-08 -2.87650990532E-08 -3.06375682661E-08 -3.26026050674E-08 -3.46638798546E-08 -3.68251977617E-08 -3.90905034440E-08 -4.14638860315E-08 -4.39495842551E-08 -4.65519917513E-08 -4.92756625535E-08 -5.21253167745E-08 -5.51058464875E-08 -5.82223218130E-08 -6.14799972175E-08 -6.48843180330E-08 -6.84409272034E-08 -7.21556722666E-08 -7.60346125803E-08 -8.00840267997E-08 -8.43104206161E-08 -8.87205347652E-08 -9.33213533150E-08 -9.81201122422E-08 -1.03124308307E-07 -1.08341708240E-07 -1.13780358244E-07 -1.19448593830E-07 -1.25355049999E-07 -1.31508671770E-07 -1.37918725083E-07 -1.44594808077E-07 -1.51546862757E-07 -1.58785187080E-07 -1.66320447445E-07 -1.74163691629E-07 -1.82326362167E-07 -1.90820310202E-07 -1.99657809816E-07 -2.08851572849E-07 -2.18414764251E-07 -2.28361017952E-07 -2.38704453294E-07 -2.49459692024E-07 -2.60641875889E-07 -2.72266684832E-07 -2.84350355825E-07 -2.96909702357E-07 -3.09962134596E-07 -3.23525680248E-07 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-2.59981625117E-06 -2.69777400236E-06 -2.79926440171E-06 -2.90441190393E-06 -3.01334530011E-06 -3.12619786804E-06 -3.24310752769E-06 -3.36421700205E-06 -3.48967398357E-06 -3.61963130632E-06 -3.75424712408E-06 -3.89368509465E-06 -4.03811457050E-06 -4.18771079594E-06 -4.34265511124E-06 -4.50313516367E-06 -4.66934512591E-06 -4.84148592198E-06 -5.01976546098E-06 -5.20439887890E-06 -5.39560878882E-06 -5.59362553965E-06 -5.79868748397E-06 -6.01104125495E-06 -6.23094205296E-06 -6.45865394204E-06 -6.69445015658E-06 -6.93861341864E-06 -7.19143626618E-06 -7.45322139269E-06 -7.72428199847E-06 -8.00494215411E-06 -8.29553717649E-06 -8.59641401775E-06 -8.90793166773E-06 -9.23046157028E-06 -9.56438805394E-06 -9.91010877747E-06 -1.02680351909E-05 -1.06385930122E-05 -1.10222227207E-05 -1.14193800677E-05 -1.18305366038E-05 -1.22561802258E-05 -1.26968157411E-05 -1.31529654529E-05 -1.36251697644E-05 -1.41139878047E-05 -1.46199980757E-05 -1.51437991221E-05 -1.56860102235E-05 -1.62472721115E-05 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