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 1.50000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 3 0 2.00 0.00000000000 1.50000000000 -1.26376527600 3P 3 1 4.00 0.00000000000 1.50000000000 -0.51290544400 0 Version Number S Element US Ultrasoft pseudopotential T Nonlinear Core Correction SLA PW PSX PSC PBEsol Exchange-Correlation functional 6.00000000000 Z valence -23.69028114580 Total energy 0.00000 0.00000 Suggested cutoff for wfc and rho 2 Max angular momentum component 907 Number of points in mesh 2 6 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 4.00 0.00000000000E+00 9.57836849149E-07 1.93177142084E-06 2.92207425872E-06 3.92902045327E-06 4.95288971825E-06 5.99396646837E-06 7.05253989832E-06 8.12890406306E-06 9.22335795957E-06 1.03362056099E-05 1.14677561454E-05 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1.48879303595E-06 1.56586230387E-06 1.64690843068E-06 1.73214313706E-06 1.82177658653E-06 1.91603931001E-06 2.01516813626E-06 2.11941576636E-06 2.22904102741E-06 2.34432655444E-06 2.46556044716E-06 2.59305004390E-06 2.72711826767E-06 2.86810042963E-06 3.01635864911E-06 3.17225909683E-06 3.33620667341E-06 3.50860332022E-06 3.68989095888E-06 3.88052701803E-06 4.08098948714E-06 4.29178573364E-06 4.51344983657E-06 4.74653614315E-06 4.99163666022E-06 5.24936458500E-06 5.52037650694E-06 5.80534860569E-06 6.10500211219E-06 6.42009493885E-06 6.75141097157E-06 7.09980059222E-06 7.46612551457E-06 7.85131934713E-06 8.25634234561E-06 8.68222485664E-06 9.13002949707E-06 9.60088902044E-06 1.00959861472E-05 1.06165647794E-05 1.11639407799E-05 1.17394805875E-05 1.23446444400E-05 1.29809408942E-05 1.36499823750E-05 1.43534349582E-05 1.50930909072E-05 1.58707813495E-05 1.66884808679E-05 1.75482331557E-05 1.84522034574E-05 1.94026617192E-05 2.04019888918E-05 2.14527054028E-05 2.25574382758E-05 2.37189684769E-05 2.49402076631E-05 2.62242205875E-05 2.75742337797E-05 2.89936269823E-05 3.04859641896E-05 3.20549966821E-05 3.37046479570E-05 3.54390536725E-05 3.72625731153E-05 3.91797720370E-05 4.11954512610E-05 4.33146684460E-05 4.55427337474E-05 4.78852201931E-05 5.03480113762E-05 5.29372599895E-05 5.56594530529E-05 5.85214203195E-05 6.15303052919E-05 6.46936462145E-05 6.80193749490E-05 7.15157884852E-05 7.51916465925E-05 7.90561429543E-05 8.31189414513E-05 8.73901918203E-05 9.18805886511E-05 9.66013350298E-05 1.01564244642E-04 1.06781709181E-04 1.12266758333E-04 1.18033100216E-04 1.24095119922E-04 1.30467965293E-04 1.37167521897E-04 1.44210538285E-04 1.51614552892E-04 1.59398047405E-04 1.67580429817E-04 1.76182098542E-04 1.85224485018E-04 1.94730135405E-04 2.04722714135E-04 2.15227110309E-04 2.26269486031E-04 2.37877310341E-04 2.50079483453E-04 2.62906346760E-04 2.76389810653E-04 2.90563371197E-04 3.05462297811E-04 3.21123558249E-04 3.37586074243E-04 3.54890716736E-04 3.73080424658E-04 3.92200333831E-04 4.12297857041E-04 4.33422818189E-04 4.55627559867E-04 4.78967093294E-04 5.03499204041E-04 5.29284590287E-04 5.56387064064E-04 5.84873616479E-04 6.14814646273E-04 6.46284158673E-04 6.79359780738E-04 7.14123180694E-04 7.50660065660E-04 7.89060517339E-04 8.29419114334E-04 8.71835234218E-04 9.16413228373E-04 9.63262709408E-04 1.01249881497E-03 1.06424243819E-03 1.11862054730E-03 1.17576649792E-03 1.23582030996E-03 1.29892901444E-03 1.36524699461E-03 1.43493641464E-03 1.50816740237E-03 1.58511871392E-03 1.66597793689E-03 1.75094203097E-03 1.84021774406E-03 1.93402207155E-03 2.03258286741E-03 2.13613916633E-03 2.24494192403E-03 2.35925447914E-03 2.47935318776E-03 2.60552802314E-03 2.73808326166E-03 2.87733812421E-03 3.02362758140E-03 3.17730292147E-03 3.33873271670E-03 3.50830354086E-03 3.68642083240E-03 3.87350976974E-03 4.07001622424E-03 4.27640768132E-03 4.49317432392E-03 4.72082997698E-03 4.95991325893E-03 5.21098876001E-03 5.47464810822E-03 5.75151135024E-03 6.04222807380E-03 6.34747899433E-03 6.66797691721E-03 7.00446873107E-03 7.35773640394E-03 7.72859891181E-03 8.11791359321E-03 8.52657803440E-03 8.95553160396E-03 9.40575745562E-03 9.87828424102E-03 1.03741881142E-02 1.08945947192E-02 1.14406812049E-02 1.20136784841E-02 1.26148731248E-02 1.32456102055E-02 1.39072947702E-02 1.46013951312E-02 1.53294447467E-02 1.60930449425E-02 1.68938674844E-02 1.77336572751E-02 1.86142349609E-02 1.95374999042E-02 2.05054327014E-02 2.15200984499E-02 2.25836492391E-02 2.36983274941E-02 2.48664687915E-02 2.60905047930E-02 2.73729666137E-02 2.87164874000E-02 3.01238058348E-02 3.15977690134E-02 3.31413353332E-02 3.47575776688E-02 3.64496863511E-02 3.82209717013E-02 4.00748673973E-02 4.20149324420E-02 4.40448544829E-02 4.61684515085E-02 4.83896747194E-02 5.07126100567E-02 5.31414802946E-02 5.56806466569E-02 5.83346095615E-02 6.11080103182E-02 6.40056309305E-02 6.70323946734E-02 7.01933656943E-02 7.34937477507E-02 7.69388838603E-02 8.05342530548E-02 8.42854680630E-02 8.81982734537E-02 9.22785382942E-02 9.65322551324E-02 1.00965530054E-01 1.05584579850E-01 1.10395720074E-01 1.15405360176E-01 1.20619989291E-01 1.26046169022E-01 1.31690516455E-01 1.37559694765E-01 1.43660392970E-01 1.49999313944E-01 1.56583152118E-01 1.63418575163E-01 1.70512203814E-01 1.77870585499E-01 1.85500173800E-01 1.93407297864E-01 2.01598139154E-01 2.10078697360E-01 2.18854764805E-01 2.27931889225E-01 2.37315345860E-01 2.47010097978E-01 2.57020767378E-01 2.67351593632E-01 2.78006403289E-01 2.88988570922E-01 3.00300985367E-01 3.11946017662E-01 3.23925485331E-01 3.36240626857E-01 3.48892070157E-01 3.61879814503E-01 3.75203206620E-01 3.88860933460E-01 4.02851009917E-01 4.17170786352E-01 4.31816952080E-01 4.46785562781E-01 4.62072064640E-01 4.77671345401E-01 4.93577787334E-01 5.09785342047E-01 5.26287622720E-01 5.43078005637E-01 5.60149762178E-01 5.77496196687E-01 5.95110817361E-01 6.12987512028E-01 6.31120758251E-01 6.49505834822E-01 6.68139065275E-01 6.87018057120E-01 7.06141966407E-01 7.25511748856E-01 7.45130421492E-01 7.65003299459E-01 7.85138214818E-01 8.05545699463E-01 8.26239104671E-01 8.47234663109E-01 8.68551438611E-01 8.90211171847E-01 9.12237960110E-01 9.34657768810E-01 9.57497705742E-01 9.80785049966E-01 1.00454595648E+00 1.02880382238E+00 1.05357722941E+00 1.07887744639E+00 1.10470540411E+00 1.13104811997E+00 1.15787451570E+00 1.18513057877E+00 1.21273387339E+00 1.24056734689E+00 1.26847249749E+00 1.29624189629E+00 1.32361119988E+00 1.35025073680E+00 1.37575691495E+00 1.39964366711E+00 1.42133434277E+00 1.44015445482E+00 1.45532590654E+00 1.46596335949E+00 1.47107362805E+00 1.46955908869E+00 1.46022624944E+00 1.44180082234E+00 1.41295068797E+00 1.37231834699E+00 1.31856437776E+00 1.25042348947E+00 1.16677448029E+00 1.06672517979E+00 9.49712783586E-01 8.15619243413E-01 6.64900044254E-01 4.98723134424E-01 3.19112478349E-01 1.29087951129E-01 -6.72102276947E-02 -2.64428536754E-01 -4.55959443474E-01 -6.33979134669E-01 -7.89595189271E-01 -9.13140731411E-01 -9.94654841721E-01 -1.02458924535E+00 -9.94775578884E-01 -8.99672561612E-01 -7.37882310795E-01 -5.13872497968E-01 -2.39754651921E-01 6.31662320267E-02 3.63561131098E-01 6.20760396781E-01 7.88190906213E-01 8.21432430317E-01 6.93765892617E-01 4.22333593000E-01 1.19609898511E-01 -6.71500959148E-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 9 Number of nonzero Dij 1 1 2.03744929906E-01 1 2 -4.61513084910E+00 2 2 -4.85206940242E+00 3 3 -9.26178390897E-01 3 4 -3.58828505672E+00 4 4 -2.46373743754E+00 5 5 5.16080415960E+00 5 6 -2.16795070084E+01 6 6 8.96655709597E+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)) -5.94436824456E-01 Q_int 0.00000000000E+00 -8.19245304788E-12 -3.33228664624E-11 -7.62453524389E-11 -1.37847679142E-10 -2.19052490566E-10 -3.20818569069E-10 -4.44142142054E-10 -5.90058234314E-10 -7.59642067613E-10 -9.54010509124E-10 -1.17432357041E-09 -1.42178595868E-09 -1.69764868212E-09 -2.00321071115E-09 -2.33982069755E-09 -2.70887875341E-09 -3.11183829195E-09 -3.55020793245E-09 -4.02555347128E-09 -4.53949992149E-09 -5.09373362322E-09 -5.69000442739E-09 -6.33012795515E-09 -7.01598793572E-09 -7.74953862529E-09 -8.53280730977E-09 -9.36789689426E-09 -1.02569885822E-08 -1.12023446473E-08 -1.22063113013E-08 -1.32713216612E-08 -1.43998988189E-08 -1.55946590168E-08 -1.68583149338E-08 -1.81936790841E-08 -1.96036673338E-08 -2.10913025388E-08 -2.26597183084E-08 -2.43121628985E-08 -2.60520032396E-08 -2.78827291031E-08 -2.98079574116E-08 -3.18314366976E-08 -3.39570517163E-08 -3.61888282165E-08 -3.85309378764E-08 -4.09877034091E-08 -4.35636038439E-08 -4.62632799895E-08 -4.90915400844E-08 -5.20533656429E-08 -5.51539175009E-08 -5.83985420703E-08 -6.17927778079E-08 -6.53423619067E-08 -6.90532372175E-08 -7.29315594074E-08 -7.69837043647E-08 -8.12162758580E-08 -8.56361134577E-08 -9.02503007298E-08 -9.50661737108E-08 -1.00091329673E-07 -1.05333636189E-07 -1.10801240514E-07 -1.16502579275E-07 -1.22446388511E-07 -1.28641714041E-07 -1.35097922197E-07 -1.41824710919E-07 -1.48832121236E-07 -1.56130549133E-07 -1.63730757831E-07 -1.71643890482E-07 -1.79881483300E-07 -1.88455479146E-07 -1.97378241569E-07 -2.06662569338E-07 -2.16321711460E-07 -2.26369382717E-07 -2.36819779740E-07 -2.47687597620E-07 -2.58988047096E-07 -2.70736872331E-07 -2.82950369286E-07 -2.95645404735E-07 -3.08839435917E-07 -3.22550530871E-07 -3.36797389455E-07 -3.51599365090E-07 -3.66976487243E-07 -3.82949484681E-07 -3.99539809513E-07 -4.16769662059E-07 -4.34662016565E-07 -4.53240647795E-07 -4.72530158528E-07 -4.92556008003E-07 -5.13344541322E-07 -5.34923019862E-07 -5.57319652726E-07 -5.80563629265E-07 -6.04685152705E-07 -6.29715474926E-07 -6.55686932427E-07 -6.82632983509E-07 -7.10588246739E-07 -7.39588540710E-07 -7.69670925170E-07 -8.00873743539E-07 -8.33236666889E-07 -8.66800739410E-07 -9.01608425432E-07 -9.37703658045E-07 -9.75131889383E-07 -1.01394014261E-06 -1.05417706567E-06 -1.09589298691E-06 -1.13913997254E-06 -1.18397188607E-06 -1.23044444981E-06 -1.27861530838E-06 -1.32854409448E-06 -1.38029249682E-06 -1.43392433041E-06 -1.48950560920E-06 -1.54710462125E-06 -1.60679200640E-06 -1.66864083661E-06 -1.73272669906E-06 -1.79912778198E-06 -1.86792496357E-06 -1.93920190374E-06 -2.01304513915E-06 -2.08954418137E-06 -2.16879161842E-06 -2.25088321976E-06 -2.33591804486E-06 -2.42399855545E-06 -2.51523073156E-06 -2.60972419158E-06 -2.70759231632E-06 -2.80895237733E-06 -2.91392566961E-06 -3.02263764875E-06 -3.13521807281E-06 -3.25180114899E-06 -3.37252568527E-06 -3.49753524724E-06 -3.62697832026E-06 -3.76100847707E-06 -3.89978455118E-06 -4.04347081607E-06 -4.19223717058E-06 -4.34625933048E-06 -4.50571902665E-06 -4.67080420993E-06 -4.84170926298E-06 -5.01863521928E-06 -5.20178998962E-06 -5.39138859626E-06 -5.58765341504E-06 -5.79081442575E-06 -6.00110947095E-06 -6.21878452360E-06 -6.44409396384E-06 -6.67730086504E-06 -6.91867728973E-06 -7.16850459540E-06 -7.42707375088E-06 -7.69468566326E-06 -7.97165151608E-06 -8.25829311891E-06 -8.55494326884E-06 -8.86194612420E-06 -9.17965759103E-06 -9.50844572263E-06 -9.84869113266E-06 -1.02007874223E-05 -1.05651416220E-05 -1.09421746478E-05 -1.13323217740E-05 -1.17360331207E-05 -1.21537741592E-05 -1.25860262334E-05 -1.30332870993E-05 -1.34960714835E-05 -1.39749116593E-05 -1.44703580438E-05 -1.49829798139E-05 -1.55133655445E-05 -1.60621238670E-05 -1.66298841516E-05 -1.72172972117E-05 -1.78250360323E-05 -1.84537965237E-05 -1.91042983002E-05 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