mirror of https://gitlab.com/QEF/q-e.git
446 lines
30 KiB
Plaintext
446 lines
30 KiB
Plaintext
<PP_INFO>
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Generated using ld1 code
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Author: Stefano de Gironcoli Generation date: before 1998
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Info: Mg LDA 3s2 3p0 VonBarth-Car, l=2 local, core correction
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0 The Pseudo was generated with a Non-Relativistic Calculation
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0.00000000000E+00 Local Potential cutoff radius
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nl pn l occ Rcut Rcut US E pseu
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3S 0 0 2.00 0.00000000000 0.00000000000 0.00000000000
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3P 0 1 0.00 0.00000000000 0.00000000000 0.00000000000
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</PP_INFO>
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<PP_HEADER>
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0 Version Number
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Mg Element
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NC Norm - Conserving pseudopotential
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T Nonlinear Core Correction
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SLA PZ NOGX NOGC PZ Exchange-Correlation functional
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2.00000000000 Z valence
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0.00000000000 Total energy
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0.0000000 0.0000000 Suggested cutoff for wfc and rho
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1 Max angular momentum component
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171 Number of points in mesh
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2 2 Number of Wavefunctions, Number of Projectors
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Wavefunctions nl l occ
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3S 0 2.00
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3P 1 0.00
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</PP_HEADER>
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<PP_MESH>
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<PP_NLCC>
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|
|
-1.12885045416E+00 -1.06045787968E+00 -9.96208180833E-01 -9.35851008838E-01
|
|
-8.79150666265E-01 -8.25885620415E-01 -7.75847740231E-01 -7.28841501928E-01
|
|
-6.84683227632E-01 -6.43200367927E-01 -6.04230827637E-01 -5.67622332437E-01
|
|
-5.33231833836E-01 -5.00924950213E-01 -4.70575441719E-01 -4.42064716990E-01
|
|
-4.15281369750E-01 -3.90120743486E-01 -3.66484522505E-01 -3.44280347760E-01
|
|
-3.23421455956E-01 -3.03826340519E-01 -2.85418433111E-01 -2.68125804432E-01
|
|
-2.51880883161E-01 -2.36620191914E-01 -2.22284099210E-01 -2.08816586453E-01
|
|
-1.96165029046E-01 -1.84279990753E-01 -1.73115030529E-01 -1.62626521048E-01
|
|
-1.52773478232E-01 -1.43517401103E-01 -1.34822121337E-01 -1.26653661940E-01
|
|
-1.18980104480E-01 -1.11771464363E-01 -1.04999573673E-01 -9.86379710981E-02
|
|
-9.26617985389E-02 -8.70477039713E-02 -8.17737501985E-02 -7.68193291317E-02
|
|
-7.21650812629E-02 -6.77928200174E-02 -6.36854606893E-02
|
|
</PP_LOCAL>
|
|
|
|
|
|
<PP_NONLOCAL>
|
|
<PP_BETA>
|
|
1 0 Beta L
|
|
142
|
|
1.40510078457E-03 1.49572265296E-03 1.59218909490E-03 1.69487739688E-03
|
|
1.80418869490E-03 1.92055015521E-03 2.04441657306E-03 2.17627197109E-03
|
|
2.31663163387E-03 2.46604428745E-03 2.62509369659E-03 2.79440171606E-03
|
|
2.97462988662E-03 3.16648277572E-03 3.37071015347E-03 3.58811062206E-03
|
|
3.81953408001E-03 4.06588491203E-03 4.32812663122E-03 4.60728448250E-03
|
|
4.90445007922E-03 5.22078559977E-03 5.55752841612E-03 5.91599557143E-03
|
|
6.29758956038E-03 6.70380366524E-03 7.13622742795E-03 7.59655371078E-03
|
|
8.08658487060E-03 8.60823993462E-03 9.16356262884E-03 9.75472909152E-03
|
|
1.03840571573E-02 1.10540150243E-02 1.17672317699E-02 1.25265076692E-02
|
|
1.33348256155E-02 1.41953639204E-02 1.51115084415E-02 1.60868675102E-02
|
|
1.71252860000E-02 1.82308633082E-02 1.94079701261E-02 2.06612645418E-02
|
|
2.19957165848E-02 2.34166266150E-02 2.49296549303E-02 2.65408363385E-02
|
|
2.82566231985E-02 3.00839001113E-02 3.20300311537E-02 3.41028885922E-02
|
|
3.63108919179E-02 3.86630569125E-02 4.11690427781E-02 4.38392012715E-02
|
|
4.66846447476E-02 4.97173048855E-02 5.29500118073E-02 5.63965751975E-02
|
|
6.00718792933E-02 6.39919844626E-02 6.81742538221E-02 7.26374808634E-02
|
|
7.74020485404E-02 8.24900973956E-02 8.79257285873E-02 9.37352317392E-02
|
|
9.99473361749E-02 1.06593506646E-01 1.13708277535E-01 1.21329630668E-01
|
|
1.29499421842E-01 1.38263854184E-01 1.47674017723E-01 1.57786459243E-01
|
|
1.68663859313E-01 1.80375632517E-01 1.92998686954E-01 2.06618089273E-01
|
|
2.21327632915E-01 2.37230344440E-01 2.54438649787E-01 2.73074138147E-01
|
|
2.93266663351E-01 3.15152375928E-01 3.38870336894E-01 3.64557057342E-01
|
|
3.92338255825E-01 4.22316698427E-01 4.54555271022E-01 4.89053703907E-01
|
|
5.25717793262E-01 5.64320116918E-01 6.04451728526E-01 6.45465953082E-01
|
|
6.86417409871E-01 7.26003345171E-01 7.62518564597E-01 7.93841574750E-01
|
|
8.17474219323E-01 8.30661312782E-01 8.30611751572E-01 8.14831714007E-01
|
|
7.81554199222E-01 7.30210291902E-01 6.61846309809E-01 5.79359411335E-01
|
|
4.87425116082E-01 3.92039535209E-01 2.99699467961E-01 2.16368110828E-01
|
|
1.46478870049E-01 9.22611567022E-02 5.35959423413E-02 2.84373285262E-02
|
|
1.36323149500E-02 5.83285712008E-03 2.19715785487E-03 7.17403407438E-04
|
|
1.99494907634E-04 4.63087068473E-05 8.77113744668E-06 1.32084573879E-06
|
|
1.53549583172E-07 1.33256777166E-08 8.31035918253E-10 3.56615961806E-11
|
|
1.00222393182E-12 1.74346145521E-14 1.81899282303E-16 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
|
|
</PP_BETA>
|
|
<PP_BETA>
|
|
2 1 Beta L
|
|
142
|
|
9.43234354425E-07 1.06882490804E-06 1.21113778961E-06 1.37239954024E-06
|
|
1.55513317758E-06 1.76219778236E-06 1.99683300370E-06 2.26270992983E-06
|
|
2.56398842089E-06 2.90538230257E-06 3.29223304783E-06 3.73059334566E-06
|
|
4.22732195601E-06 4.79019086453E-06 5.42800690823E-06 6.15075009193E-06
|
|
6.96972883897E-06 7.89775820623E-06 8.94935846391E-06 1.01409851829E-05
|
|
1.14912849061E-05 1.30213875018E-05 1.47552361745E-05 1.67199643082E-05
|
|
1.89463186784E-05 2.14691420751E-05 2.43279182586E-05 2.75673903782E-05
|
|
3.12382639923E-05 3.53979990932E-05 4.01117119528E-05 4.54531970188E-05
|
|
5.15060858748E-05 5.83651492205E-05 6.61377989955E-05 7.49457750187E-05
|
|
8.49270367600E-05 9.62379475112E-05 1.09055750594E-04 1.23581314265E-04
|
|
1.40042344012E-04 1.58696942964E-04 1.79837690800E-04 2.03796267358E-04
|
|
2.30948710407E-04 2.61721359191E-04 2.96597618313E-04 3.36125658423E-04
|
|
3.80927133126E-04 4.31707109235E-04 4.89265356918E-04 5.54509192801E-04
|
|
6.28468092387E-04 7.12310239966E-04 8.07361764974E-04 9.15127915333E-04
|
|
1.03731817039E-03 1.17587400084E-03 1.33300142675E-03 1.51120745202E-03
|
|
1.71334227806E-03 1.94264763254E-03 2.20281211305E-03 2.49803438570E-03
|
|
2.83309652680E-03 3.21344766551E-03 3.64530070278E-03 4.13574348015E-03
|
|
4.69286707531E-03 5.32591344128E-03 6.04544566200E-03 6.86354519276E-03
|
|
7.79403578327E-03 8.85274399938E-03 1.00577945733E-02 1.14299491053E-02
|
|
1.29929870973E-02 1.47741346077E-02 1.68045361710E-02 1.91197719164E-02
|
|
2.17604035123E-02 2.47725290858E-02 2.82083229818E-02 3.21265013477E-02
|
|
3.65926356671E-02 4.16792160537E-02 4.74652954348E-02 5.40355156087E-02
|
|
6.14782538144E-02 6.98825221285E-02 7.93332422422E-02 8.99044671695E-02
|
|
1.01650031205E-01 1.14591359884E-01 1.28702190719E-01 1.43890542542E-01
|
|
1.59978758142E-01 1.76683354003E-01 1.93597636366E-01 2.10180912972E-01
|
|
2.25759280870E-01 2.39542910230E-01 2.50663839674E-01 2.58235601191E-01
|
|
2.61432061649E-01 2.59578170094E-01 2.52241950223E-01 2.39315523487E-01
|
|
2.21075066977E-01 1.98211913862E-01 1.71827336778E-01 1.43379587992E-01
|
|
1.14568681053E-01 8.71505606420E-02 6.26963689799E-02 4.23473846958E-02
|
|
2.66409288528E-02 1.54729087370E-02 8.21513933110E-03 3.94331127198E-03
|
|
1.68982836950E-03 6.37257140641E-04 2.08022946332E-04 5.76729948225E-05
|
|
1.32839261083E-05 2.47735380489E-06 3.62832674919E-07 4.02158775467E-08
|
|
3.21833620035E-09 1.74171974086E-10 5.70361875407E-12 8.27330028841E-14
|
|
-6.94814905611E-16 -3.53165519051E-17 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00
|
|
</PP_BETA>
|
|
<PP_DIJ>
|
|
2 Number of nonzero Dij
|
|
1 1 6.43624460817E+00
|
|
2 2 2.41150310849E+01
|
|
</PP_DIJ>
|
|
</PP_NONLOCAL>
|
|
|
|
|
|
<PP_PSWFC>
|
|
3S 0 2.00 Wavefunction
|
|
9.66001900000E-05 1.02830440000E-04 1.09462510000E-04 1.16522340000E-04
|
|
1.24037510000E-04 1.32037390000E-04 1.40553250000E-04 1.49618370000E-04
|
|
1.59268180000E-04 1.69540410000E-04 1.80475200000E-04 1.92115310000E-04
|
|
2.04506230000E-04 2.17696410000E-04 2.31737410000E-04 2.46684150000E-04
|
|
2.62595080000E-04 2.79532400000E-04 2.97562380000E-04 3.16755540000E-04
|
|
3.37186970000E-04 3.58936620000E-04 3.82089620000E-04 4.06736590000E-04
|
|
4.32974040000E-04 4.60904740000E-04 4.90638100000E-04 5.22290660000E-04
|
|
5.55986520000E-04 5.91857840000E-04 6.30045400000E-04 6.70699140000E-04
|
|
7.13978810000E-04 7.60054580000E-04 8.09107780000E-04 8.61331630000E-04
|
|
9.16932050000E-04 9.76128570000E-04 1.03915520000E-03 1.10626150000E-03
|
|
1.17771360000E-03 1.25379550000E-03 1.33481030000E-03 1.42108140000E-03
|
|
1.51295430000E-03 1.61079800000E-03 1.71500720000E-03 1.82600350000E-03
|
|
1.94423860000E-03 2.07019560000E-03 2.20439260000E-03 2.34738510000E-03
|
|
2.49976920000E-03 2.66218560000E-03 2.83532360000E-03 3.01992540000E-03
|
|
3.21679190000E-03 3.42678810000E-03 3.65085020000E-03 3.88999320000E-03
|
|
4.14531990000E-03 4.41803090000E-03 4.70943700000E-03 5.02097250000E-03
|
|
5.35421170000E-03 5.71088730000E-03 6.09291280000E-03 6.50240860000E-03
|
|
6.94173220000E-03 7.41351460000E-03 7.92070330000E-03 8.46661330000E-03
|
|
9.05498780000E-03 9.69007020000E-03 1.03766910000E-02 1.11203700000E-02
|
|
1.19274430000E-02 1.28052050000E-02 1.37620930000E-02 1.48078990000E-02
|
|
1.59540240000E-02 1.72137900000E-02 1.86028090000E-02 2.01394290000E-02
|
|
2.18452700000E-02 2.37458610000E-02 2.58714040000E-02 2.82576810000E-02
|
|
3.09471300000E-02 3.39900970000E-02 3.74463040000E-02 4.13865190000E-02
|
|
4.58944320000E-02 5.10687090000E-02 5.70251380000E-02 6.38987420000E-02
|
|
7.18456150000E-02 8.10441530000E-02 9.16951340000E-02 1.04019970000E-01
|
|
1.18256160000E-01 1.34648950000E-01 1.53437860000E-01 1.74837100000E-01
|
|
1.99009350000E-01 2.26033160000E-01 2.55865940000E-01 2.88306480000E-01
|
|
3.22963120000E-01 3.59235010000E-01 3.96314250000E-01 4.33214160000E-01
|
|
4.68824010000E-01 5.01984560000E-01 5.31572170000E-01 5.56577040000E-01
|
|
5.76162420000E-01 5.89698460000E-01 5.96771990000E-01 5.97179900000E-01
|
|
5.90915750000E-01 5.78156380000E-01 5.59250680000E-01 5.34708940000E-01
|
|
5.05189450000E-01 4.71479660000E-01 4.34471170000E-01 3.95128600000E-01
|
|
3.54453850000E-01 3.13447200000E-01 2.73067180000E-01 2.34191600000E-01
|
|
1.97582060000E-01 1.63854860000E-01 1.33460630000E-01 1.06674780000E-01
|
|
8.35996550000E-02 6.41780930000E-02 4.82168210000E-02 3.54169610000E-02
|
|
2.54082300000E-02 1.77832280000E-02 1.21285920000E-02 8.05055950000E-03
|
|
5.19356170000E-03 3.25150170000E-03 1.97232030000E-03 1.15708440000E-03
|
|
6.55163210000E-04 3.57138940000E-04 1.87167410000E-04 9.40834730000E-05
|
|
4.52389730000E-05 2.07480100000E-05 9.04832550000E-06 3.73990560000E-06
|
|
1.45991410000E-06 5.36208430000E-07 1.84555120000E-07 5.92678490000E-08
|
|
1.76758300000E-08 4.87093110000E-09 1.23368280000E-09 2.86501050000E-10
|
|
6.58098000000E-11 1.37213210000E-11 2.58064710000E-12 4.34910690000E-13
|
|
6.52131960000E-14 8.63498790000E-15 1.00160090000E-15
|
|
3P 1 0.00 Wavefunction
|
|
1.95636530000E-07 2.21685250000E-07 2.51202330000E-07 2.84649570000E-07
|
|
3.22550260000E-07 3.65497390000E-07 4.14162880000E-07 4.69308130000E-07
|
|
5.31795910000E-07 6.02603880000E-07 6.82839870000E-07 7.73759210000E-07
|
|
8.76784400000E-07 9.93527330000E-07 1.12581450000E-06 1.27571570000E-06
|
|
1.44557620000E-06 1.63805370000E-06 1.85615950000E-06 2.10330620000E-06
|
|
2.38336070000E-06 2.70070480000E-06 3.06030360000E-06 3.46778360000E-06
|
|
3.92952040000E-06 4.45273870000E-06 5.04562520000E-06 5.71745670000E-06
|
|
6.47874570000E-06 7.34140440000E-06 8.31893140000E-06 9.42662320000E-06
|
|
1.06818140000E-05 1.21041450000E-05 1.37158750000E-05 1.55422290000E-05
|
|
1.76117890000E-05 1.99569450000E-05 2.26144060000E-05 2.56257660000E-05
|
|
2.90381660000E-05 3.29050270000E-05 3.72868890000E-05 4.22523610000E-05
|
|
4.78792000000E-05 5.42555290000E-05 6.14812210000E-05 6.96694720000E-05
|
|
7.89485780000E-05 8.94639550000E-05 1.01380430000E-04 1.14884840000E-04
|
|
1.30188980000E-04 1.47532930000E-04 1.67188910000E-04 1.89465500000E-04
|
|
2.14712630000E-04 2.43327060000E-04 2.75758780000E-04 3.12518120000E-04
|
|
3.54183940000E-04 4.01412940000E-04 4.54950240000E-04 5.15641360000E-04
|
|
5.84446020000E-04 6.62453730000E-04 7.50901670000E-04 8.51195060000E-04
|
|
9.64930480000E-04 1.09392250000E-03 1.24023420000E-03 1.40621240000E-03
|
|
1.59452750000E-03 1.80822000000E-03 2.05075350000E-03 2.32607630000E-03
|
|
2.63869210000E-03 2.99374210000E-03 3.39709960000E-03 3.85548060000E-03
|
|
4.37657180000E-03 4.96917900000E-03 5.64340120000E-03 6.41083300000E-03
|
|
7.28479990000E-03 8.28063450000E-03 9.41599690000E-03 1.07112480000E-02
|
|
1.21898850000E-02 1.38790410000E-02 1.58100610000E-02 1.80191640000E-02
|
|
2.05481800000E-02 2.34453790000E-02 2.67663620000E-02 3.05750090000E-02
|
|
3.49444310000E-02 3.99578500000E-02 4.57093240000E-02 5.23041290000E-02
|
|
5.98586110000E-02 6.84992030000E-02 7.83602640000E-02 8.95803130000E-02
|
|
1.02296230000E-01 1.16635000000E-01 1.32702830000E-01 1.50571620000E-01
|
|
1.70263430000E-01 1.91734150000E-01 2.14858420000E-01 2.39418260000E-01
|
|
2.65098370000E-01 2.91490260000E-01 3.18106340000E-01 3.44402640000E-01
|
|
3.69806930000E-01 3.93747430000E-01 4.15677320000E-01 4.35092170000E-01
|
|
4.51540000000E-01 4.64626380000E-01 4.74017820000E-01 4.79446120000E-01
|
|
4.80715150000E-01 4.77709330000E-01 4.70402960000E-01 4.58868680000E-01
|
|
4.43283830000E-01 4.23933540000E-01 4.01209170000E-01 3.75601130000E-01
|
|
3.47685350000E-01 3.18103220000E-01 2.87535790000E-01 2.56673840000E-01
|
|
2.26186070000E-01 1.96688340000E-01 1.68716680000E-01 1.42706560000E-01
|
|
1.18980110000E-01 9.77418420000E-02 7.90825890000E-02 6.29904160000E-02
|
|
4.93665930000E-02 3.80445770000E-02 2.88099050000E-02 2.14192700000E-02
|
|
1.56174590000E-02 1.11529120000E-02 7.80101380000E-03 5.33805090000E-03
|
|
3.56816810000E-03 2.32627190000E-03 1.47674960000E-03 9.11207430000E-04
|
|
5.45475840000E-04 3.16164730000E-04 1.77054540000E-04 9.55813330000E-05
|
|
4.96208920000E-05 2.47096450000E-05 1.17703900000E-05 5.34774910000E-06
|
|
2.31023330000E-06 9.45807630000E-07 3.65655650000E-07 1.32995290000E-07
|
|
4.53458230000E-08 1.45043280000E-08 4.59577300000E-09
|
|
</PP_PSWFC>
|
|
|
|
|
|
<PP_RHOATOM>
|
|
1.86631934161E-08 2.11481987812E-08 2.39640821910E-08 2.71549114382E-08
|
|
3.07706077740E-08 3.48677447160E-08 3.95104321711E-08 4.47713132829E-08
|
|
5.07327063210E-08 5.74879012459E-08 6.51425956301E-08 7.38165846728E-08
|
|
8.36455962176E-08 9.47834538538E-08 1.07404454387E-07 1.21706139722E-07
|
|
1.37912352080E-07 1.56276725300E-07 1.77086739983E-07 2.00668144241E-07
|
|
2.27390105476E-07 2.57670994354E-07 2.91984955423E-07 3.30869307290E-07
|
|
3.74933038628E-07 4.24866358709E-07 4.81451490343E-07 5.45575067046E-07
|
|
6.18242020843E-07 7.00591405539E-07 7.93914412122E-07 8.99674672793E-07
|
|
1.01953148226E-06 1.15536592916E-06 1.30931079931E-06 1.48378435368E-06
|
|
1.68152876863E-06 1.90565397034E-06 2.15968705937E-06 2.44762901276E-06
|
|
2.77401864725E-06 3.14400631164E-06 3.56343707397E-06 4.03894469085E-06
|
|
4.57806142778E-06 5.18934039361E-06 5.88249939210E-06 6.66857756402E-06
|
|
7.56012746746E-06 8.57141964452E-06 9.71869346987E-06 1.10204336154E-05
|
|
1.24976921065E-05 1.41744643377E-05 1.60781198334E-05 1.82398988431E-05
|
|
2.06955002558E-05 2.34857533646E-05 2.66574143657E-05 3.02640941921E-05
|
|
3.43673541467E-05 3.90379940667E-05 4.43575937139E-05 5.04203296915E-05
|
|
5.73351658568E-05 6.52284675066E-05 7.42471727768E-05 8.45626352027E-05
|
|
9.63752918730E-05 1.09920397449E-04 1.25475081533E-04 1.43367081543E-04
|
|
1.63985608116E-04 1.87794920962E-04 2.15351432219E-04 2.47325257874E-04
|
|
2.84527793036E-04 3.27946550184E-04 3.78790407481E-04 4.38547745588E-04
|
|
5.09061763585E-04 5.92629132328E-04 6.92129005381E-04 8.11193200892E-04
|
|
9.54431642746E-04 1.12773182926E-03 1.33865908986E-03 1.59699307100E-03
|
|
1.91544971047E-03 2.31065338814E-03 2.80445136652E-03 3.42568790987E-03
|
|
4.21259777721E-03 5.21602607785E-03 6.50373272784E-03 8.16609845837E-03
|
|
1.03235847895E-02 1.31363094710E-02 1.68159951986E-02 2.16403083176E-02
|
|
2.79690387559E-02 3.62606794722E-02 4.70863537628E-02 6.11360230728E-02
|
|
7.92094427748E-02 1.02181978839E-01 1.30934758504E-01 1.66241252820E-01
|
|
2.08610353760E-01 2.58099584819E-01 3.14129969506E-01 3.75349016849E-01
|
|
4.39591904705E-01 5.03976996957E-01 5.65137943837E-01 6.19556002910E-01
|
|
6.63926268441E-01 6.95488547453E-01 7.12273616097E-01 7.13247665928E-01
|
|
6.98362847196E-01 6.68529599469E-01 6.25522646161E-01 5.71827301032E-01
|
|
5.10432760783E-01 4.44586139587E-01 3.77530395122E-01 3.12253221076E-01
|
|
2.51275063560E-01 1.96498294376E-01 1.49131369586E-01 1.09691411021E-01
|
|
7.80773408677E-02 5.36968302912E-02 3.56234795200E-02 2.27590173761E-02
|
|
1.39778046322E-02 8.23765524223E-03 4.64972365469E-03 2.50872225295E-03
|
|
1.29115630347E-03 6.32486396200E-04 2.94205487805E-04 1.29623016526E-04
|
|
5.39461662634E-05 2.11445266102E-05 7.78009473158E-06 2.67768861745E-06
|
|
8.58477663475E-07 2.55096444929E-07 7.00632787322E-08 1.77033997835E-08
|
|
4.09312935619E-09 8.60959837920E-10 1.63744388708E-10 2.79737877938E-11
|
|
4.26269835876E-12 5.75038960806E-13 6.81211846364E-14 7.02535585017E-15
|
|
6.24869932378E-16 4.74519395619E-17 3.04394650203E-18 1.64165703302E-19
|
|
8.66185955208E-21 3.76549299970E-22 1.33194789095E-23 3.78294616553E-25
|
|
8.50552186507E-27 1.49126032066E-28 2.00640872576E-30
|
|
</PP_RHOATOM>
|
|
|