Generated using ld1 code Author: P. Giannozzi Generation date: 1998 ? Cl Z=7 MT scalar-rel BLYP 3s1.75 3p4.5 3d0.25 Rc=1.34 1.34 1.5 1 The Pseudo was generated with a Scalar-Relativistic Calculation 0.00000000000E+00 Local Potential cutoff radius nl pn l occ Rcut Rcut US E pseu 3S 0 0 1.75 1.34000000000 0.00000000000 0.00000000000 3P 0 1 4.50 1.34000000000 0.00000000000 0.00000000000 3D 0 2 0.25 1.40000000000 0.00000000000 0.00000000000 0 Version Number Cl Element NC Norm - Conserving pseudopotential F Nonlinear Core Correction SLA LYP B88 BLYP BLYP Exchange-Correlation functional 7.00000000000 Z valence 0.00000000000 Total energy 0.0000000 0.0000000 Suggested cutoff for wfc and rho 1 Max angular momentum component 175 Number of points in mesh 3 2 Number of Wavefunctions, Number of Projectors Wavefunctions nl l occ 3S 0 1.00 3P 1 4.50 4D 2 0.25 1.07739052287E-03 1.14687624168E-03 1.22084340434E-03 1.29958103912E-03 1.38339681506E-03 1.47261824412E-03 1.56759396096E-03 1.66869508528E-03 1.77631667190E-03 1.89087925452E-03 2.01283048892E-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 2 1 Beta L 148 2.06183219622E-05 2.33636195403E-05 2.64744499911E-05 2.99994807382E-05 3.39938897112E-05 3.85201510669E-05 4.36490777486E-05 4.94609164275E-05 5.60465945189E-05 6.35091496880E-05 7.19653333981E-05 8.15474493300E-05 9.24054114654E-05 1.04709096183E-04 1.18651000192E-04 1.34449246553E-04 1.52351002989E-04 1.72636356419E-04 1.95622648791E-04 2.21669537805E-04 2.51184500341E-04 2.84629321001E-04 3.22527222736E-04 3.65471129601E-04 4.14132875740E-04 4.69273783061E-04 5.31756489293E-04 6.02558499563E-04 6.82787478391E-04 7.73698518649E-04 8.76713860617E-04 9.93445027335E-04 1.12571811972E-03 1.27560232216E-03 1.44544224371E-03 1.63789465255E-03 1.85596987406E-03 2.10307910275E-03 2.38308740851E-03 2.70037438020E-03 3.05990222060E-03 3.46729381042E-03 3.92892023409E-03 4.45200013282E-03 5.04471274323E-03 5.71632529673E-03 6.47733765160E-03 7.33964635304E-03 8.31672997826E-03 9.42385863659E-03 1.06783331971E-02 1.20997527177E-02 1.37103213891E-02 1.55351921099E-02 1.76028576601E-02 1.99455919836E-02 2.25999521901E-02 2.56073430873E-02 2.90146553199E-02 3.28749908691E-02 3.72484776158E-02 4.22031947141E-02 4.78162101404E-02 5.41747637476E-02 6.13775816275E-02 6.95363799385E-02 7.87775297412E-02 8.92439618842E-02 1.01097266716E-01 1.14520075549E-01 1.29718707508E-01 1.46926116686E-01 1.66405173947E-01 1.88452281576E-01 2.13401353034E-01 2.41628129362E-01 2.73554913739E-01 3.09655518430E-01 3.50460492037E-01 3.96562454728E-01 4.48621381442E-01 5.07369393690E-01 5.73614692883E-01 6.48244071108E-01 7.32222818793E-01 8.26590870499E-01 9.32453216714E-01 1.05096223088E+00 1.18328823059E+00 1.33057410571E+00 1.49386799492E+00 1.67402682415E+00 1.87158177984E+00 2.08655559258E+00 2.31822050508E+00 2.56478744081E+00 2.82301835365E+00 3.08776607724E+00 3.35145705411E+00 3.60356128019E+00 3.83013581248E+00 4.01357792842E+00 4.13280194614E+00 4.16412192396E+00 4.08318170026E+00 3.86827297543E+00 3.50525765623E+00 2.99398822266E+00 2.35551052103E+00 1.63836667438E+00 9.20955421525E-01 3.05208388406E-01 -1.04803183747E-01 -2.45841872571E-01 -1.61925263606E-01 -3.70410828573E-02 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 0.00000000000E+00 2 Number of nonzero Dij 1 1 6.06843043093E-01 2 2 1.15062588401E+00 3S 0 1.75 Wavefunction 4.48437000000E-04 4.77358700000E-04 5.08145690000E-04 5.40918270000E-04 5.75804530000E-04 6.12940800000E-04 6.52472190000E-04 6.94553190000E-04 7.39348240000E-04 7.87032410000E-04 8.37792020000E-04 8.91825460000E-04 9.49343880000E-04 1.01057210000E-03 1.07574940000E-03 1.14513040000E-03 1.21898650000E-03 1.29760620000E-03 1.38129680000E-03 1.47038540000E-03 1.56522040000E-03 1.66617240000E-03 1.77363610000E-03 1.88803170000E-03 2.00980630000E-03 2.13943620000E-03 2.27742830000E-03 2.42432230000E-03 2.58069270000E-03 2.74715130000E-03 2.92434930000E-03 3.11298020000E-03 3.31378220000E-03 3.52754140000E-03 3.75509490000E-03 3.99733400000E-03 4.25520790000E-03 4.52972710000E-03 4.82196830000E-03 5.13307790000E-03 5.46427690000E-03 5.81686620000E-03 6.19223130000E-03 6.59184870000E-03 7.01729140000E-03 7.47023580000E-03 7.95246850000E-03 8.46589420000E-03 9.01254360000E-03 9.59458230000E-03 1.02143200000E-02 1.08742220000E-02 1.15769180000E-02 1.23252170000E-02 1.31221170000E-02 1.39708250000E-02 1.48747670000E-02 1.58376070000E-02 1.68632670000E-02 1.79559480000E-02 1.91201540000E-02 2.03607140000E-02 2.16828160000E-02 2.30920350000E-02 2.45943720000E-02 2.61962930000E-02 2.79047800000E-02 2.97273780000E-02 3.16722580000E-02 3.37482880000E-02 3.59651130000E-02 3.83332440000E-02 4.08641700000E-02 4.35704830000E-02 4.64660210000E-02 4.95660480000E-02 5.28874490000E-02 5.64489770000E-02 6.02715360000E-02 6.43785200000E-02 6.87962170000E-02 7.35542910000E-02 7.86863620000E-02 8.42307000000E-02 9.02310500000E-02 9.67376400000E-02 1.03808370000E-01 1.11510280000E-01 1.19921210000E-01 1.29131960000E-01 1.39248610000E-01 1.50395480000E-01 1.62718430000E-01 1.76388620000E-01 1.91606670000E-01 2.08607040000E-01 2.27662120000E-01 2.49085410000E-01 2.73232510000E-01 3.00497700000E-01 3.31303080000E-01 3.66075430000E-01 4.05204240000E-01 4.48973150000E-01 4.97456500000E-01 5.50377120000E-01 6.06931600000E-01 6.65611480000E-01 7.24081740000E-01 7.79212010000E-01 8.27365000000E-01 8.64985060000E-01 8.89361750000E-01 8.99205790000E-01 8.94600200000E-01 8.76358390000E-01 8.45585900000E-01 8.03786200000E-01 7.52805950000E-01 6.94687350000E-01 6.31576130000E-01 5.65616120000E-01 4.98851770000E-01 4.33146770000E-01 3.70117030000E-01 3.11082600000E-01 2.57039800000E-01 2.08653700000E-01 1.66270740000E-01 1.29948990000E-01 9.95024360000E-02 7.45536920000E-02 5.45883840000E-02 3.90053340000E-02 2.71602700000E-02 1.84043560000E-02 1.21185660000E-02 7.74193470000E-03 4.79048220000E-03 2.86570350000E-03 1.65391020000E-03 9.18838480000E-04 4.90168610000E-04 2.50427120000E-04 1.22184120000E-04 5.67580580000E-05 2.50212850000E-05 1.04316460000E-05 4.09774040000E-06 1.51063700000E-06 5.20427360000E-07 1.66792550000E-07 4.94921140000E-08 1.35260140000E-08 3.38775110000E-09 7.69891640000E-10 1.54548220000E-10 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 3P 1 4.50 Wavefunction 1.22021850000E-06 1.38268870000E-06 1.56679160000E-06 1.77540740000E-06 2.01180160000E-06 2.27967150000E-06 2.58320790000E-06 2.92715990000E-06 3.31690870000E-06 3.75855220000E-06 4.25899990000E-06 4.82608170000E-06 5.46866970000E-06 6.19681740000E-06 7.02191700000E-06 7.95687730000E-06 9.01632600000E-06 1.02168390000E-05 1.15771970000E-05 1.31186850000E-05 1.48654180000E-05 1.68447250000E-05 1.90875710000E-05 2.16290460000E-05 2.45089100000E-05 2.77722190000E-05 3.14700250000E-05 3.56601780000E-05 4.04082310000E-05 4.57884620000E-05 5.18850410000E-05 5.87933400000E-05 6.66214300000E-05 7.54917680000E-05 8.55431110000E-05 9.69326900000E-05 1.09838660000E-04 1.24462900000E-04 1.41034150000E-04 1.59811600000E-04 1.81088920000E-04 2.05198880000E-04 2.32518530000E-04 2.63475080000E-04 2.98552590000E-04 3.38299510000E-04 3.83337240000E-04 4.34369840000E-04 4.92195000000E-04 5.57716440000E-04 6.31958070000E-04 7.16079820000E-04 8.11395810000E-04 9.19394690000E-04 1.04176280000E-03 1.18041030000E-03 1.33750090000E-03 1.51548530000E-03 1.71713900000E-03 1.94560530000E-03 2.20444360000E-03 2.49768430000E-03 2.82989040000E-03 3.20622780000E-03 3.63254350000E-03 4.11545520000E-03 4.66245070000E-03 5.28200190000E-03 5.98369090000E-03 6.77835360000E-03 7.67824020000E-03 8.69719520000E-03 9.85085970000E-03 1.11568970000E-02 1.26352450000E-02 1.43083960000E-02 1.62017120000E-02 1.83437680000E-02 2.07667340000E-02 2.35067950000E-02 2.66046130000E-02 3.01058240000E-02 3.40615750000E-02 3.85291050000E-02 4.35723520000E-02 4.92625890000E-02 5.56790700000E-02 6.29096790000E-02 7.10515400000E-02 8.02115720000E-02 9.05069280000E-02 1.02065260000E-01 1.15024720000E-01 1.29533590000E-01 1.45749380000E-01 1.63837240000E-01 1.83967340000E-01 2.06311050000E-01 2.31035370000E-01 2.58295110000E-01 2.88222330000E-01 3.20911980000E-01 3.56403090000E-01 3.94654330000E-01 4.35512950000E-01 4.78676560000E-01 5.23648020000E-01 5.69685840000E-01 6.15756360000E-01 6.60500490000E-01 7.02237550000E-01 7.39041610000E-01 7.68930640000E-01 7.90181470000E-01 8.01695490000E-01 8.03173820000E-01 7.94874130000E-01 7.77294490000E-01 7.51187900000E-01 7.17527540000E-01 6.77448200000E-01 6.32198370000E-01 5.83089440000E-01 5.31446330000E-01 4.78560100000E-01 4.25645500000E-01 3.73803480000E-01 3.23991020000E-01 2.77000300000E-01 2.33448790000E-01 1.93781050000E-01 1.58280000000E-01 1.27082640000E-01 1.00192810000E-01 7.74887380000E-02 5.87311190000E-02 4.35806020000E-02 3.16262950000E-02 2.24191340000E-02 1.55033780000E-02 1.04428210000E-02 6.84014230000E-03 4.34882470000E-03 2.67843300000E-03 1.59468790000E-03 9.15757220000E-04 5.06004610000E-04 2.68342370000E-04 1.36207750000E-04 6.59825910000E-05 3.04104380000E-05 1.32904410000E-05 5.48830750000E-06 2.13338640000E-06 7.77467130000E-07 2.64463900000E-07 8.36023570000E-08 2.43863190000E-08 6.48242850000E-09 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 3D 2 0.25 Wavefunction 1.06270700000E-09 1.28186930000E-09 1.54622950000E-09 1.86510880000E-09 2.24976220000E-09 2.71374500000E-09 3.27341730000E-09 3.94851380000E-09 4.76283900000E-09 5.74510660000E-09 6.92995210000E-09 8.35915390000E-09 1.00831070000E-08 1.21625970000E-08 1.46709500000E-08 1.76966100000E-08 2.13462620000E-08 2.57485920000E-08 3.10588270000E-08 3.74642020000E-08 4.51905670000E-08 5.45103460000E-08 6.57521440000E-08 7.93123300000E-08 9.56690100000E-08 1.15398880000E-07 1.39197560000E-07 1.67904120000E-07 2.02530630000E-07 2.44297860000E-07 2.94678300000E-07 3.55448030000E-07 4.28749350000E-07 5.17166230000E-07 6.23815390000E-07 7.52456050000E-07 9.07622420000E-07 1.09478330000E-06 1.32053490000E-06 1.59283270000E-06 1.92127180000E-06 2.31742470000E-06 2.79524810000E-06 3.37157440000E-06 4.06670310000E-06 4.90511470000E-06 5.91633060000E-06 7.13595030000E-06 8.60690100000E-06 1.03809430000E-05 1.25204850000E-05 1.51007710000E-05 1.82125110000E-05 2.19650560000E-05 2.64902150000E-05 3.19468540000E-05 3.85264280000E-05 4.64596410000E-05 5.60244480000E-05 6.75556880000E-05 8.14566470000E-05 9.82129530000E-05 1.18409260000E-04 1.42749260000E-04 1.72079640000E-04 2.07418840000E-04 2.49991420000E-04 3.01269090000E-04 3.63019800000E-04 4.37366100000E-04 5.26854680000E-04 6.34538880000E-04 7.64076470000E-04 9.19845140000E-04 1.10707850000E-03 1.33202560000E-03 1.60213770000E-03 1.92628480000E-03 2.31500580000E-03 2.78079650000E-03 3.33843510000E-03 4.00535020000E-03 4.80202670000E-03 5.75244970000E-03 6.88457570000E-03 8.23081760000E-03 9.82852120000E-03 1.17203980000E-02 1.39548640000E-02 1.65862180000E-02 1.96745640000E-02 2.32853640000E-02 2.74884620000E-02 3.23564300000E-02 3.79620070000E-02 4.43744790000E-02 5.16548090000E-02 5.98494710000E-02 6.89830770000E-02 7.90501720000E-02 9.00069400000E-02 1.01764080000E-01 1.14182590000E-01 1.27074660000E-01 1.40211920000E-01 1.53342840000E-01 1.66219650000E-01 1.78632680000E-01 1.90446750000E-01 2.01630740000E-01 2.12268680000E-01 2.22540890000E-01 2.32667520000E-01 2.42816170000E-01 2.53000190000E-01 2.63037710000E-01 2.72659070000E-01 2.81716620000E-01 2.90220680000E-01 2.98186460000E-01 3.05629880000E-01 3.12580730000E-01 3.19069650000E-01 3.25124730000E-01 3.30766410000E-01 3.36001350000E-01 3.40815440000E-01 3.45165920000E-01 3.48974040000E-01 3.52121300000E-01 3.54454040000E-01 3.55801330000E-01 3.56006180000E-01 3.54959900000E-01 3.52619360000E-01 3.48993130000E-01 3.44105530000E-01 3.37963910000E-01 3.30544250000E-01 3.21789930000E-01 3.11619610000E-01 2.99949290000E-01 2.86723210000E-01 2.71938700000E-01 2.55659650000E-01 2.38021920000E-01 2.19233290000E-01 1.99567990000E-01 1.79356980000E-01 1.58972400000E-01 1.38808960000E-01 1.19262340000E-01 1.00706430000E-01 8.34712060000E-02 6.78232320000E-02 5.39507900000E-02 4.19553150000E-02 3.18501540000E-02 2.35668120000E-02 1.69681230000E-02 1.18642270000E-02 8.04118310000E-03 5.25404810000E-03 3.29681150000E-03 1.98943700000E-03 1.15548440000E-03 6.44755640000E-04 3.44709370000E-04 1.76078830000E-04 8.56702340000E-05 3.96096270000E-05 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 2.01102443169E-07 2.27879931692E-07 2.58223089028E-07 2.92606759142E-07 3.31569069825E-07 3.75719810366E-07 4.25749987060E-07 4.82442690936E-07 5.46685328472E-07 6.19483584615E-07 7.01977094648E-07 7.95457460912E-07 9.01388381086E-07 1.02142877179E-06 1.15745865459E-06 1.31160853662E-06 1.48629391090E-06 1.68425157754E-06 1.90858399164E-06 2.16280767442E-06 2.45090931402E-06 2.77740731869E-06 3.14742452545E-06 3.56676887212E-06 4.04202445582E-06 4.58065808987E-06 5.19113629762E-06 5.88306103865E-06 6.66732253518E-06 7.55627490465E-06 8.56393310878E-06 9.70620071291E-06 1.10011253822E-05 1.24691939272E-05 1.41336671126E-05 1.60209610079E-05 1.81610848687E-05 2.05881374608E-05 2.33408865638E-05 2.64634182255E-05 3.00058923490E-05 3.40254133429E-05 3.85870223266E-05 4.37648581556E-05 4.96434841475E-05 5.63194384357E-05 6.39030274723E-05 7.25204245466E-05 8.23161122927E-05 9.34557507760E-05 1.06129541763E-04 1.20556227502E-04 1.36987747525E-04 1.55714884395E-04 1.77073843786E-04 2.01454364475E-04 2.29309153334E-04 2.61165465736E-04 2.97639107152E-04 3.39451419447E-04 3.87450019915E-04 4.42634006917E-04 5.06185273420E-04 5.79506709954E-04 6.64269712182E-04 7.62472894350E-04 8.76515380161E-04 1.00928764184E-03 1.16428537820E-03 1.34575211408E-03 1.55885792363E-03 1.80992367502E-03 2.10670380873E-03 2.45874209563E-03 2.87781988622E-03 3.37852256981E-03 3.97895359582E-03 4.70163685760E-03 5.57465544938E-03 6.63308939496E-03 7.92083020870E-03 9.49286730630E-03 1.14181674416E-02 1.37832971863E-02 1.66969660944E-02 2.02957196198E-02 2.47510424016E-02 3.02782091815E-02 3.71472271789E-02 4.56963720225E-02 5.63487155761E-02 6.96322802935E-02 8.62042792973E-02 1.06879959128E-01 1.32666362449E-01 1.64801056183E-01 2.04795015546E-01 2.54478153354E-01 3.16043710609E-01 3.92084737453E-01 4.85611544927E-01 6.00030447528E-01 7.39054123606E-01 9.06498062569E-01 1.10589969830E+00 1.33988410178E+00 1.60920582991E+00 1.91145485423E+00 2.23956338431E+00 2.58050913316E+00 2.91491643619E+00 3.21840152185E+00 3.46514234717E+00 3.63305137576E+00 3.70853225596E+00 3.68819807004E+00 3.57681322784E+00 3.38475357764E+00 3.12704848411E+00 2.82162527344E+00 2.48745310045E+00 2.14288477903E+00 1.80427427650E+00 1.48500105439E+00 1.19492718230E+00 9.40280023339E-01 7.23888937290E-01 5.45687059289E-01 4.03372927029E-01 2.93126611467E-01 2.10290080414E-01 1.49943412398E-01 1.07339979969E-01 7.81942450231E-02 5.88430538539E-02 4.63098210420E-02 3.82957235041E-02 3.31158400779E-02 2.95996030836E-02 2.69769983013E-02 2.47701670501E-02 2.27037823671E-02 2.06378952967E-02 1.85200098682E-02 1.63519227212E-02 1.41673855724E-02 1.20169616701E-02 9.95716980130E-03 8.04231507195E-03 6.31807558438E-03 4.81698600592E-03 3.55587723046E-03 2.53544639639E-03 1.74186057825E-03 1.14999770245E-03 7.27671935721E-04 4.40062114219E-04 2.53608077459E-04 1.38848656961E-04 7.19792995358E-05 3.51899705769E-05 1.61651564119E-05 6.90125535928E-06 2.71724151663E-06 9.89464894242E-07 3.33786049661E-07 1.03927458828E-07 2.97061374414E-08 7.75093859354E-09 1.83484724840E-09 3.92230637770E-10 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00