Generated using Vanderbilt code, version 7 3 6 Author: kfg Generation date: 23 7 2013 Automatically converted from original format 1 The Pseudo was generated with a Scalar-Relativistic Calculation 1.40000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 4S 4 0 2.00 0.00000000000 1.50000000000 -5.95521376800 4P 4 1 6.00 0.00000000000 1.60000000000 -3.89856393100 4D 4 2 5.00 0.00000000000 1.80000000000 -1.05152177200 5S 5 0 1.00 0.00000000000 1.50000000000 -0.86187526900 5P 5 1 0.00 0.00000000000 1.60000000000 -0.52079895400 0 Version Number Tc Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PZ NOGX NOGC PZ Exchange-Correlation functional 15.00000000000 Z valence -172.85749731700 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 965 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 5.00 5S 0 1.00 5P 1 0.00 0.00000000000E+00 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1.30700335793E-06 1.37432318011E-06 1.44510474407E-06 1.51952593212E-06 1.59777372648E-06 1.68004448404E-06 1.76654516350E-06 1.85749261915E-06 1.95311554912E-06 2.05365388995E-06 2.15936021886E-06 2.27049957857E-06 2.38735150023E-06 2.51020882350E-06 2.63938017399E-06 2.77518960996E-06 2.91797818983E-06 3.06810383422E-06 3.22594364634E-06 3.39189341338E-06 3.56636952689E-06 3.74980978384E-06 3.94267408406E-06 4.14544655902E-06 4.35863549839E-06 4.58277568296E-06 4.81842921774E-06 5.06618702795E-06 5.32667026293E-06 5.60053212534E-06 5.88845921307E-06 6.19117324010E-06 6.50943312866E-06 6.84403680929E-06 7.19582231320E-06 7.56567210126E-06 7.95451257786E-06 8.36331824366E-06 8.79311337423E-06 9.24497532427E-06 9.72003529010E-06 1.02194846694E-05 1.07445733334E-05 1.12966178096E-05 1.18769996773E-05 1.24871737973E-05 1.31286671073E-05 1.38030870031E-05 1.45121220444E-05 1.52575472585E-05 1.60412296120E-05 1.68651306374E-05 1.77313133321E-05 1.86419455693E-05 1.95993072040E-05 2.06057941283E-05 2.16639255179E-05 2.27763489524E-05 2.39458491565E-05 2.51753512223E-05 2.64679322543E-05 2.78268259462E-05 2.92554314701E-05 3.07573227863E-05 3.23362563417E-05 3.39961813311E-05 3.57412483771E-05 3.75758228806E-05 3.95044901057E-05 4.15320737998E-05 4.36636422169E-05 4.59045244102E-05 4.82603211989E-05 5.07369211899E-05 5.33405137274E-05 5.60776039700E-05 5.89550330437E-05 6.19799879163E-05 6.51600272302E-05 6.85030937379E-05 7.20175372563E-05 7.57121352164E-05 7.95961136956E-05 8.36791697892E-05 8.79714980644E-05 9.24838128840E-05 9.72273770517E-05 1.02214029465E-04 1.07456213310E-04 1.12967008102E-04 1.18760161426E-04 1.24850124906E-04 1.31252085982E-04 1.37982008962E-04 1.45056675010E-04 1.52493719036E-04 1.60311679630E-04 1.68530038674E-04 1.77169276753E-04 1.86250913900E-04 1.95797573152E-04 2.05833029197E-04 2.16382270403E-04 2.27471558179E-04 2.39128494942E-04 2.51382087193E-04 2.64262823357E-04 2.77802743219E-04 2.92035517736E-04 3.06996536268E-04 3.22722986203E-04 3.39253950676E-04 3.56630501556E-04 3.74895799150E-04 3.94095199906E-04 4.14276368363E-04 4.35489388182E-04 4.57786893415E-04 4.81224187618E-04 5.05859386390E-04 5.31753554356E-04 5.58970856495E-04 5.87578711559E-04 6.17647960990E-04 6.49253033723E-04 6.82472133199E-04 7.17387424998E-04 7.54085233396E-04 7.92656251908E-04 8.33195766310E-04 8.75803873920E-04 9.20585738646E-04 9.67651832278E-04 1.01711820446E-03 1.06910676663E-03 1.12374557111E-03 1.18116913312E-03 1.24151873660E-03 1.30494278681E-03 1.37159714990E-03 1.44164553125E-03 1.51525986297E-03 1.59262070877E-03 1.67391769427E-03 1.75934994836E-03 1.84912658137E-03 1.94346716665E-03 2.04260226130E-03 2.14677394302E-03 2.25623637832E-03 2.37125640505E-03 2.49211416610E-03 2.61910374303E-03 2.75253384628E-03 2.89272852118E-03 3.04002788744E-03 3.19478893206E-03 3.35738630194E-03 3.52821317490E-03 3.70768214516E-03 3.89622613865E-03 4.09429942408E-03 4.30237857547E-03 4.52096360144E-03 4.75057899082E-03 4.99177492627E-03 5.24512845558E-03 5.51124479317E-03 5.79075859858E-03 6.08433539630E-03 6.39267297618E-03 6.71650292155E-03 7.05659213984E-03 7.41374451263E-03 7.78880259131E-03 8.18264933400E-03 8.59620998028E-03 9.03045392243E-03 9.48639673444E-03 9.96510219670E-03 1.04676844745E-02 1.09953103214E-02 1.15492014210E-02 1.21306367511E-02 1.27409551107E-02 1.33815576585E-02 1.40539106287E-02 1.47595480366E-02 1.55000745918E-02 1.62771686113E-02 1.70925850763E-02 1.79481587883E-02 1.88458075788E-02 1.97875356892E-02 2.07754371340E-02 2.18116993097E-02 2.28986065116E-02 2.40385437435E-02 2.52340003998E-02 2.64875742433E-02 2.78019752684E-02 2.91800297981E-02 3.06246845152E-02 3.21390106529E-02 3.37262081901E-02 3.53896100421E-02 3.71326864268E-02 3.89590490265E-02 4.08724553853E-02 4.28768130853E-02 4.49761840591E-02 4.71747886774E-02 4.94770099670E-02 5.18873974630E-02 5.44106712151E-02 5.70517253584E-02 5.98156317067E-02 6.27076429530E-02 6.57331956707E-02 6.88979129821E-02 7.22076067880E-02 7.56682796871E-02 7.92861262298E-02 8.30675338442E-02 8.70190828373E-02 9.11475460505E-02 9.54598873305E-02 9.99632595108E-02 1.04665001055E-01 1.09572631954E-01 1.14693848103E-01 1.20036514671E-01 1.25608657752E-01 1.31418454622E-01 1.37474222180E-01 1.43784403450E-01 1.50357552154E-01 1.57202314838E-01 1.64327410785E-01 1.71741609071E-01 1.79453702940E-01 1.87472480923E-01 1.95806694854E-01 2.04465023980E-01 2.13456035650E-01 2.22788141462E-01 2.32469549312E-01 2.42508210593E-01 2.52911762404E-01 2.63687464460E-01 2.74842130214E-01 2.86382052228E-01 2.98312920814E-01 3.10639736424E-01 3.23366714537E-01 3.36497183553E-01 3.50033474598E-01 3.63976803451E-01 3.78327143938E-01 3.93083092589E-01 4.08241724220E-01 4.23798438227E-01 4.39746795223E-01 4.56078343949E-01 4.72782438202E-01 4.89846043626E-01 5.07253534607E-01 5.24986480784E-01 5.43023423967E-01 5.61339645022E-01 5.79906921653E-01 5.98693277126E-01 6.17662720978E-01 6.36774982025E-01 6.55985235433E-01 6.75243824291E-01 6.94495977954E-01 7.13681528404E-01 7.32734627223E-01 7.51583465406E-01 7.70149999083E-01 7.88349684630E-01 8.06091226862E-01 8.23276345130E-01 8.39799562204E-01 8.55548021997E-01 8.70401342494E-01 8.84231511928E-01 8.96902835890E-01 9.08271945770E-01 9.18187878154E-01 9.26492238124E-01 9.33019458529E-01 9.37597170660E-01 9.40046701870E-01 9.40183717784E-01 9.37819028453E-01 9.32759578914E-01 9.24809646643E-01 9.13772269450E-01 8.99450929038E-01 8.81651515931E-01 8.60184602707E-01 8.34868051871E-01 8.05529984383E-01 7.72012133195E-01 7.34173602718E-01 6.91895051059E-01 6.45083304885E-01 5.93676407968E-01 5.37649091871E-01 4.77018642575E-01 4.11851115671E-01 3.42267829200E-01 2.68452032159E-01 1.90655610450E-01 1.09205648228E-01 2.45106122459E-02 -6.29341325225E-02 -1.52541833126E-01 -2.43631315910E-01 -3.35425920595E-01 -4.27054994119E-01 -5.17558620325E-01 -6.05896339833E-01 -6.90960681645E-01 -7.71596373283E-01 -8.46626108594E-01 -9.14883714925E-01 -9.75255454156E-01 -1.02672999241E+00 -1.06845724956E+00 -1.09981586452E+00 -1.12048834429E+00 -1.13054207643E+00 -1.13051323740E+00 -1.12148921100E+00 -1.10518343881E+00 -1.08399470550E+00 -1.06104081650E+00 -1.04015466415E+00 -1.02662769849E+00 -1.01603733035E+00 -1.01204014609E+00 -1.01578602392E+00 -1.02712632315E+00 -1.04403219026E+00 -1.06209315502E+00 -1.07368816008E+00 -1.06812064264E+00 -1.03181871959E+00 -9.49852424248E-01 -8.09337132854E-01 -6.05941898351E-01 -3.55313336693E-01 -1.11934916283E-01 9.25190694804E-06 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 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 2.30417527426E+00 1 2 4.86507797467E-01 2 2 1.78680570058E+00 3 3 1.36831294827E+01 3 4 1.24816172151E+01 4 4 1.31551805129E+01 5 5 5.13886457017E+01 5 6 2.74559689896E+01 6 6 1.49773826930E+01 8 nqf. If not zero, Qij's inside rinner are computed using qfcoef's 1 1.30000000000E+00 2 1.30000000000E+00 3 1.30000000000E+00 4 1.30000000000E+00 5 1.30000000000E+00 1 1 0 i j (l(j)) -4.57000330091E-01 Q_int 0.00000000000E+00 -1.28320083870E-12 -5.21942938736E-12 -1.19424670030E-11 -2.15913666469E-11 -3.43106439533E-11 -5.02504749835E-11 -6.95669008934E-11 -9.24220397546E-11 -1.18984305773E-10 -1.49428636162E-10 -1.83936725929E-10 -2.22697270855E-10 -2.65906218936E-10 -3.13767030594E-10 -3.66490947946E-10 -4.24297273442E-10 -4.87413658201E-10 -5.56076400379E-10 -6.30530753900E-10 -7.11031247919E-10 -7.97842017382E-10 -8.91237145059E-10 -9.91501015447E-10 -1.09892868095E-09 -1.21382624077E-09 -1.33651123288E-09 -1.46731303968E-09 -1.60657330757E-09 -1.75464638117E-09 -1.91189975249E-09 -2.07871452569E-09 -2.25548589788E-09 -2.44262365655E-09 -2.64055269420E-09 -2.84971354078E-09 -3.07056291443E-09 -3.30357429137E-09 -3.54923849532E-09 -3.80806430738E-09 -4.08057909683E-09 -4.36732947385E-09 -4.66888196453E-09 -4.98582370934E-09 -5.31876318557E-09 -5.66833095462E-09 -6.03518043515E-09 -6.41998870274E-09 -6.82345731708E-09 -7.24631317772E-09 -7.68930940911E-09 -8.15322627624E-09 -8.63887213163E-09 -9.14708439496E-09 -9.67873056630E-09 -1.02347092742E-08 -1.08159513599E-08 -1.14234209984E-08 -1.20581168585E-08 -1.27210733024E-08 -1.34133616262E-08 -1.41360913440E-08 -1.48904115145E-08 -1.56775121145E-08 -1.64986254587E-08 -1.73550276685E-08 -1.82480401910E-08 -1.91790313703E-08 -2.01494180723E-08 -2.11606673654E-08 -2.22142982586E-08 -2.33118834996E-08 -2.44550514337E-08 -2.56454879272E-08 -2.68849383556E-08 -2.81752096611E-08 -2.95181724794E-08 -3.09157633400E-08 -3.23699869412E-08 -3.38829185036E-08 -3.54567062034E-08 -3.70935736893E-08 -3.87958226852E-08 -4.05658356825E-08 -4.24060787232E-08 -4.43191042796E-08 -4.63075542310E-08 -4.83741629433E-08 -5.05217604528E-08 -5.27532757594E-08 -5.50717402321E-08 -5.74802911308E-08 -5.99821752480E-08 -6.25807526752E-08 -6.52795006982E-08 -6.80820178242E-08 -7.09920279479E-08 -7.40133846580E-08 -7.71500756925E-08 -8.04062275442E-08 -8.37861102248E-08 -8.72941421904E-08 -9.09348954356E-08 -9.47131007612E-08 -9.86336532213E-08 -1.02701617757E-07 -1.06922235019E-07 -1.11300927394E-07 -1.15843305234E-07 -1.20555173294E-07 -1.25442537393E-07 -1.30511611308E-07 -1.35768823887E-07 -1.41220826421E-07 -1.46874500256E-07 -1.52736964670E-07 -1.58815585015E-07 -1.65117981141E-07 -1.71652036100E-07 -1.78425905152E-07 -1.85448025074E-07 -1.92727123790E-07 -2.00272230327E-07 -2.08092685105E-07 -2.16198150587E-07 -2.24598622282E-07 -2.33304440129E-07 -2.42326300267E-07 -2.51675267201E-07 -2.61362786390E-07 -2.71400697254E-07 -2.81801246635E-07 -2.92577102702E-07 -3.03741369344E-07 -3.15307601037E-07 -3.27289818233E-07 -3.39702523259E-07 -3.52560716761E-07 -3.65879914714E-07 -3.79676166000E-07 -3.93966070588E-07 -4.08766798336E-07 -4.24096108427E-07 -4.39972369467E-07 -4.56414580268E-07 -4.73442391337E-07 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