Generated using ld1 code (trou) Author: P. Giannozzi Generation date: 2002-04-17 Info: Sulfur PW91 3S2 3p4 sp; 3s1.50 3P3.50 3D0 d; l=1 local, nlcc0.5, MT 0 The Pseudo was generated with a Non-Relativistic Calculation 0.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 0 0 2.00 1.34000000000 0.00000000000 0.00000000000 3P 0 1 4.00 1.42000000000 0.00000000000 0.00000000000 3D 0 2 0.00 1.83000000000 0.00000000000 0.00000000000 0 Version Number S Element NC Norm - Conserving pseudopotential T Nonlinear Core Correction SLA PW GGX GGC PW91 Exchange-Correlation functional 6.00000000000 Z valence 0.00000000000 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 2 Max angular momentum component 175 Number of points in mesh 3 2 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 2.00 3P 1 4.00 3D 2 0.00 1.14472743055E-03 1.21855600679E-03 1.29714611711E-03 1.38080485407E-03 1.46985911600E-03 1.56465688437E-03 1.66556858352E-03 1.77298852811E-03 1.88733646389E-03 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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 2 2 Beta L 147 -1.58726256184E-08 -1.91460370680E-08 -2.30945232182E-08 -2.78573064848E-08 -3.36023160476E-08 -4.05321184251E-08 -4.88910504679E-08 -5.89738377739E-08 -7.11359993022E-08 -8.58063486891E-08 -1.03502154637E-07 -1.24847342286E-07 -1.50594532587E-07 -1.81651532241E-07 -2.19113358327E-07 -2.64300869490E-07 -3.18807319141E-07 -3.84554502318E-07 -4.63860529258E-07 -5.59521583548E-07 -6.74910510704E-07 -8.14095626345E-07 -9.81984173021E-07 -1.18449556075E-06 -1.42876950908E-06 -1.72341862107E-06 -2.07883071375E-06 -2.50753614135E-06 -3.02464935136E-06 -3.64840095778E-06 -4.40078034731E-06 -5.30831184284E-06 -6.40298813774E-06 -7.72339870566E-06 -9.31608793802E-06 -1.12371983757E-05 -1.35544464105E-05 -1.63495046514E-05 -1.97208884654E-05 -2.37874141492E-05 -2.86923873521E-05 -3.46086573254E-05 -4.17446839372E-05 -5.03518906790E-05 -6.07334982365E-05 -7.32551969920E-05 -8.83580129790E-05 -1.06573779166E-04 -1.28543867417E-04 -1.55041689190E-04 -1.86999812678E-04 -2.25542743039E-04 -2.72026270552E-04 -3.28085012805E-04 -3.95689572667E-04 -4.77215515210E-04 -5.75526159382E-04 -6.94072648484E-04 -8.37013830431E-04 -1.00936119464E-03 -1.21715236602E-03 -1.46766035046E-03 -1.76964443815E-03 -2.13365184269E-03 -2.57237954615E-03 -3.10110808556E-03 -3.73822197162E-03 -4.50583126329E-03 -5.43051493935E-03 -6.54421155502E-03 -7.88527557170E-03 -9.49973692627E-03 -1.14427986787E-02 -1.37806063366E-02 -1.65923356549E-02 -1.99726549131E-02 -2.40346003582E-02 -2.89129232385E-02 -3.47679694869E-02 -4.17901147748E-02 -5.02047996098E-02 -6.02781875534E-02 -7.23233278972E-02 -8.67068147497E-02 -1.03855604650E-01 -1.24263750159E-01 -1.48498212250E-01 -1.77203133716E-01 -2.11100749979E-01 -2.50987264843E-01 -2.97720569982E-01 -3.52195959898E-01 -4.15304713020E-01 -4.87869480918E-01 -5.70548721896E-01 -6.63703716341E-01 -7.67221520775E-01 -8.80290255116E-01 -1.00112824820E+00 -1.12667596155E+00 -1.25227999714E+00 -1.37143339918E+00 -1.47567636722E+00 -1.55479020194E+00 -1.59741334279E+00 -1.59221033887E+00 -1.52967128038E+00 -1.40403568802E+00 -1.21653842589E+00 -9.77688483911E-01 -7.05981709005E-01 -4.27481013364E-01 -1.77633361969E-01 7.77454523954E-03 1.03681067679E-01 1.10717580779E-01 6.63408611169E-02 1.55251598977E-02 1.90612086614E-06 1.14814187612E-06 7.10109540189E-07 5.12661110072E-07 4.12297688241E-07 3.09158507952E-07 3.07390709952E-07 3.03961193952E-07 2.98965863953E-07 1.95026543897E-07 2.37350915033E-07 2.29911219828E-07 2.21424874834E-07 1.69340132099E-07 1.60197696094E-07 1.49347380087E-07 1.36725276080E-07 1.22848479935E-07 8.14594049873E-08 9.47232479501E-08 6.12026699904E-08 3.47333939817E-08 2.92059099846E-08 2.42402620142E-08 1.98416530116E-08 1.60059030093E-08 1.27095913933E-08 9.95200900581E-09 3.83333699373E-09 2 Number of nonzero Dij 1 1 3.17992503600E+00 2 2 -4.95865384499E+00 3S 0 2.00 Wavefunction 4.16129130000E-04 4.42967230000E-04 4.71536250000E-04 5.01947840000E-04 5.34320830000E-04 5.68781730000E-04 6.05465190000E-04 6.44514580000E-04 6.86082490000E-04 7.30331350000E-04 7.77434100000E-04 8.27574790000E-04 8.80949390000E-04 9.37766470000E-04 9.98248100000E-04 1.06263060000E-03 1.13116570000E-03 1.20412120000E-03 1.28178220000E-03 1.36445230000E-03 1.45245460000E-03 1.54613320000E-03 1.64585420000E-03 1.75200740000E-03 1.86500800000E-03 1.98529760000E-03 2.11334670000E-03 2.24965600000E-03 2.39475850000E-03 2.54922190000E-03 2.71365030000E-03 2.88868710000E-03 3.07501730000E-03 3.27337000000E-03 3.48452180000E-03 3.70929950000E-03 3.94858350000E-03 4.20331120000E-03 4.47448110000E-03 4.76315630000E-03 5.07046930000E-03 5.39762610000E-03 5.74591150000E-03 6.11669420000E-03 6.51143220000E-03 6.93167920000E-03 7.37909080000E-03 7.85543150000E-03 8.36258230000E-03 8.90254860000E-03 9.47746890000E-03 1.00896240000E-02 1.07414480000E-02 1.14355370000E-02 1.21746650000E-02 1.29617930000E-02 1.38000840000E-02 1.46929200000E-02 1.56439190000E-02 1.66569510000E-02 1.77361610000E-02 1.88859920000E-02 2.01112090000E-02 2.14169270000E-02 2.28086440000E-02 2.42922770000E-02 2.58741990000E-02 2.75612900000E-02 2.93609810000E-02 3.12813210000E-02 3.33310400000E-02 3.55196280000E-02 3.78574260000E-02 4.03557300000E-02 4.30269140000E-02 4.58845730000E-02 4.89436880000E-02 5.22208290000E-02 5.57343820000E-02 5.95048290000E-02 6.35550760000E-02 6.79108430000E-02 7.26011300000E-02 7.76587790000E-02 8.31211340000E-02 8.90308520000E-02 9.54368530000E-02 1.02395480000E-01 1.09971870000E-01 1.18241600000E-01 1.27292660000E-01 1.37227710000E-01 1.48166850000E-01 1.60250650000E-01 1.73643670000E-01 1.88538200000E-01 2.05158080000E-01 2.23762090000E-01 2.44646200000E-01 2.68143230000E-01 2.94617830000E-01 3.24453540000E-01 3.58027100000E-01 3.95663860000E-01 4.37566840000E-01 4.83712770000E-01 5.33713270000E-01 5.86651600000E-01 6.40928180000E-01 6.94180850000E-01 7.43374560000E-01 7.85151010000E-01 8.16445710000E-01 8.35197010000E-01 8.40757420000E-01 8.33607380000E-01 8.14571480000E-01 7.84689620000E-01 7.45314530000E-01 6.98050100000E-01 6.44663580000E-01 5.86996120000E-01 5.26878180000E-01 4.66054770000E-01 4.06123570000E-01 3.48486920000E-01 2.94316640000E-01 2.44529270000E-01 1.99770740000E-01 1.60411670000E-01 1.26556880000E-01 9.80712400000E-02 7.46203800000E-02 5.57213980000E-02 4.07979050000E-02 2.92355310000E-02 2.04380530000E-02 1.38797390000E-02 9.12482830000E-03 5.79902290000E-03 3.56226880000E-03 2.11475140000E-03 1.21219680000E-03 6.69891890000E-04 3.56194490000E-04 1.81807370000E-04 8.88505690000E-05 4.14593580000E-05 1.84161220000E-05 7.76238130000E-06 3.09402330000E-06 1.16195550000E-06 4.09527590000E-07 1.34886340000E-07 4.13300510000E-08 1.17231520000E-08 3.06247250000E-09 7.35300200000E-10 1.74600630000E-10 3.77136130000E-11 7.36491920000E-12 1.29190510000E-12 2.02152510000E-13 2.80099810000E-14 3.40976560000E-15 3.61649180000E-16 3.31238650000E-17 2.59522780000E-18 1.72193320000E-19 9.57208970000E-21 4.40747470000E-22 1.66069110000E-23 5.05460070000E-25 1.22575780000E-26 2.33387450000E-28 3P 1 4.00 Wavefunction 9.64639160000E-07 1.09307930000E-06 1.23862110000E-06 1.40354150000E-06 1.59042070000E-06 1.80218260000E-06 2.04214030000E-06 2.31404790000E-06 2.62215950000E-06 2.97129560000E-06 3.36691850000E-06 3.81521790000E-06 4.32320740000E-06 4.89883480000E-06 5.55110570000E-06 6.29022500000E-06 7.12775650000E-06 8.07680330000E-06 9.15221340000E-06 1.03708120000E-05 1.17516630000E-05 1.33163700000E-05 1.50894140000E-05 1.70985330000E-05 1.93751590000E-05 2.19549090000E-05 2.48781430000E-05 2.81905920000E-05 3.19440790000E-05 3.61973230000E-05 4.10168620000E-05 4.64780940000E-05 5.26664510000E-05 5.96787430000E-05 6.76246620000E-05 7.66285080000E-05 8.68311240000E-05 9.83921040000E-05 1.11492280000E-04 1.26336560000E-04 1.43157120000E-04 1.62217050000E-04 1.83814420000E-04 2.08287000000E-04 2.36017490000E-04 2.67439520000E-04 3.03044390000E-04 3.43388780000E-04 3.89103400000E-04 4.40902840000E-04 4.99596710000E-04 5.66102270000E-04 6.41458690000E-04 7.26843250000E-04 8.23589610000E-04 9.33208600000E-04 1.05741160000E-03 1.19813730000E-03 1.35758120000E-03 1.53823050000E-03 1.74290150000E-03 1.97478380000E-03 2.23748900000E-03 2.53510660000E-03 2.87226620000E-03 3.25420850000E-03 3.68686510000E-03 4.17694860000E-03 4.73205420000E-03 5.36077360000E-03 6.07282390000E-03 6.87919210000E-03 7.79229750000E-03 8.82617340000E-03 9.99667110000E-03 1.13216880000E-02 1.28214200000E-02 1.45186470000E-02 1.64390450000E-02 1.86115310000E-02 2.10686510000E-02 2.38469920000E-02 2.69876460000E-02 3.05367020000E-02 3.45457770000E-02 3.90725870000E-02 4.41815360000E-02 4.99443260000E-02 5.64405800000E-02 6.37584290000E-02 7.19950670000E-02 8.12572080000E-02 9.16613920000E-02 1.03334070000E-01 1.16411350000E-01 1.31038260000E-01 1.47367370000E-01 1.65556430000E-01 1.85764880000E-01 2.08148540000E-01 2.32852210000E-01 2.59999330000E-01 2.89677950000E-01 3.21922150000E-01 3.56687990000E-01 3.93823430000E-01 4.33032230000E-01 4.73833560000E-01 5.15521290000E-01 5.57131500000E-01 5.97431820000E-01 6.34952300000E-01 6.68080240000E-01 6.95234090000E-01 7.15104830000E-01 7.26891500000E-01 7.30363210000E-01 7.25637050000E-01 7.13061900000E-01 6.93185620000E-01 6.66722860000E-01 6.34519050000E-01 5.97514170000E-01 5.56709290000E-01 5.13137410000E-01 4.67838680000E-01 4.21837620000E-01 3.76118230000E-01 3.31593210000E-01 2.89067450000E-01 2.49201010000E-01 2.12479100000E-01 1.79194370000E-01 1.49443800000E-01 1.23141550000E-01 1.00055060000E-01 7.98869470000E-02 6.24145710000E-02 4.75791830000E-02 3.53775020000E-02 2.56867300000E-02 1.82294850000E-02 1.26467170000E-02 8.57143130000E-03 5.66919750000E-03 3.65399630000E-03 2.29133370000E-03 1.39543410000E-03 8.23755970000E-04 4.70398590000E-04 2.59276320000E-04 1.37619030000E-04 7.01676130000E-05 3.42760640000E-05 1.59962970000E-05 7.11082710000E-06 3.00128980000E-06 1.19877050000E-06 4.51759350000E-07 1.60910510000E-07 5.68505410000E-08 1.87538520000E-08 5.75065170000E-09 1.63138100000E-09 4.26004770000E-10 1.01850370000E-10 2.21675950000E-11 4.36557630000E-12 7.72896220000E-13 1.22170470000E-13 1.71156420000E-14 2.10869460000E-15 2.26579840000E-16 2.10463780000E-17 1.67415700000E-18 3D 2 0.00 Wavefunction 1.40444730000E-09 1.69408650000E-09 2.04345790000E-09 2.46488020000E-09 2.97321220000E-09 3.58637740000E-09 4.32599530000E-09 5.21814430000E-09 6.29428060000E-09 7.59234770000E-09 9.15811410000E-09 1.10467870000E-08 1.33249580000E-08 1.60729540000E-08 1.93876650000E-08 2.33859620000E-08 2.82088190000E-08 3.40262830000E-08 4.10434660000E-08 4.95077810000E-08 5.97176600000E-08 7.20330800000E-08 8.68882510000E-08 1.04806920000E-07 1.26420850000E-07 1.52492070000E-07 1.83939750000E-07 2.21872590000E-07 2.67627940000E-07 3.22818870000E-07 3.89391090000E-07 4.69691490000E-07 5.66550860000E-07 6.83383650000E-07 8.24308280000E-07 9.94292240000E-07 1.19932720000E-06 1.44663980000E-06 1.74494660000E-06 2.10476090000E-06 2.53876260000E-06 3.06224530000E-06 3.69365410000E-06 4.45523500000E-06 5.37381720000E-06 6.48175750000E-06 7.81807730000E-06 9.42983450000E-06 1.13737770000E-05 1.37183350000E-05 1.65460240000E-05 1.99563370000E-05 2.40692340000E-05 2.90293440000E-05 3.50110240000E-05 4.22244560000E-05 5.09229860000E-05 6.14119590000E-05 7.40593510000E-05 8.93085610000E-05 1.07693800000E-04 1.29858570000E-04 1.56577930000E-04 1.88785120000E-04 2.27603670000E-04 2.74385780000E-04 3.30758420000E-04 3.98678460000E-04 4.80498660000E-04 5.79046540000E-04 6.97718460000E-04 8.40591750000E-04 1.01255800000E-03 1.21948160000E-03 1.46838670000E-03 1.76767910000E-03 2.12740670000E-03 2.55956520000E-03 3.07845470000E-03 3.70109510000E-03 4.44770370000E-03 5.34224470000E-03 6.41305080000E-03 7.69352290000E-03 9.22290280000E-03 1.10471140000E-02 1.32196500000E-02 1.58024900000E-02 1.88669850000E-02 2.24946530000E-02 2.67777890000E-02 3.18197430000E-02 3.77346970000E-02 4.46467100000E-02 5.26877330000E-02 6.19942670000E-02 7.27022960000E-02 8.49401170000E-02 9.88187820000E-02 1.14420020000E-01 1.31781890000E-01 1.50882830000E-01 1.71625700000E-01 1.93824120000E-01 2.17194640000E-01 2.41358830000E-01 2.65859610000E-01 2.90195070000E-01 3.13870120000E-01 3.36461640000E-01 3.57686310000E-01 3.77454080000E-01 3.95885000000E-01 4.13267060000E-01 4.29940020000E-01 4.46112670000E-01 4.61669610000E-01 4.76103380000E-01 4.88748940000E-01 4.99192120000E-01 5.07221100000E-01 5.12661110000E-01 5.15372110000E-01 5.15264180000E-01 5.12317850000E-01 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