mirror of https://gitlab.com/QEF/q-e.git
1891 lines
138 KiB
Plaintext
1891 lines
138 KiB
Plaintext
<PP_INFO>
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Generated using Andrea Dal Corso code (rrkj3)
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Author: Andrea Dal Corso Generation date: unknown
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Info: Si PBE 3s2 3p2 RRKJ3
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0 The Pseudo was generated with a Non-Relativistic Calculation
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2.50000000000E+00 Local Potential cutoff radius
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nl pn l occ Rcut Rcut US E pseu
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3S 1 0 2.00 2.50000000000 2.60000000000 0.00000000000
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3S 1 0 0.00 2.50000000000 2.60000000000 0.00000000000
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3P 2 1 2.00 2.50000000000 2.70000000000 0.00000000000
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3D 3 2 0.00 2.50000000000 2.50000000000 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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Si Element
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NC Norm - Conserving pseudopotential
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F Nonlinear Core Correction
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SLA PW PBE PBE PBE Exchange-Correlation functional
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4.00000000000 Z valence
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-7.47480832270 Total energy
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0.0000000 0.0000000 Suggested cutoff for wfc and rho
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2 Max angular momentum component
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883 Number of points in mesh
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2 3 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 2.00
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</PP_HEADER>
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<PP_MESH>
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<PP_R>
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</PP_LOCAL>
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<PP_NONLOCAL>
|
|
<PP_BETA>
|
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1 0 Beta L
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3.15304843067E-07 -3.39835879597E-08 3.23718265038E-09 2.43242617962E-10
|
|
-8.17502230631E-10
|
|
</PP_BETA>
|
|
<PP_BETA>
|
|
2 0 Beta L
|
|
649
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3.09860428080E-02 3.14543369050E-02 3.19297083622E-02 3.24122641404E-02
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3.64902656841E-10
|
|
</PP_BETA>
|
|
<PP_BETA>
|
|
3 1 Beta L
|
|
649
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|
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|
|
-2.24165695901E-01 -1.33918105765E-01 -5.23253404413E-02 2.00335533258E-02
|
|
8.26948882726E-02 1.35328575043E-01 1.77755281981E-01 2.09961862681E-01
|
|
2.32114349216E-01 2.44567782057E-01 2.47872142930E-01 2.42773682458E-01
|
|
2.30210992129E-01 2.11305261323E-01 1.87344289850E-01 1.59759990392E-01
|
|
1.30099311738E-01 9.99887721316E-02 7.10928153161E-02 4.50683797483E-02
|
|
2.35035862105E-02 7.93685682890E-03 -6.54244287586E-04 5.17670849201E-05
|
|
-3.84397258638E-06 2.54459759403E-07 -1.27953018021E-08 4.62258183480E-11
|
|
1.12328425147E-10 -2.94720035560E-11 1.92141953184E-12 -5.38983350107E-12
|
|
2.89066915188E-13
|
|
</PP_BETA>
|
|
<PP_DIJ>
|
|
4 Number of nonzero Dij
|
|
1 1 6.63252222042E-01
|
|
1 2 1.48413118913E+00
|
|
2 2 3.32468147243E+00
|
|
3 3 2.42944155561E-01
|
|
</PP_DIJ>
|
|
</PP_NONLOCAL>
|
|
|
|
|
|
<PP_PSWFC>
|
|
3S 0 2.00 Wavefunction
|
|
4.39214980161E-05 4.45852865073E-05 4.52591068793E-05 4.59431107447E-05
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3.37482667273E-02 3.11205882025E-02 2.86566533972E-02 2.63496675209E-02
|
|
2.41928688735E-02 2.21795467882E-02 2.03030586585E-02 1.85568460517E-02
|
|
1.69344499014E-02 1.54295247691E-02 1.40358521542E-02 1.27473528319E-02
|
|
1.15580981933E-02 1.04623205622E-02 9.45442246376E-03 8.52898482406E-03
|
|
7.68077408219E-03 6.90474820490E-03 6.19606159909E-03 5.55006892653E-03
|
|
4.96232783338E-03 4.42860061583E-03 3.94485485223E-03 3.50726304018E-03
|
|
3.11220128510E-03 2.75624709380E-03 2.43617633291E-03 2.14895941714E-03
|
|
1.89175679659E-03 1.66191381532E-03 1.45695501540E-03 1.27457796165E-03
|
|
1.11264666210E-03 9.69184658106E-04 8.42367856474E-04 7.30517172921E-04
|
|
6.32091053206E-04 5.45677934275E-04 4.69988703498E-04 4.03849209446E-04
|
|
3.46192872736E-04 2.96053440431E-04 2.52557922371E-04 2.14919742672E-04
|
|
1.82432134614E-04 1.54461802231E-04 1.30442867224E-04 1.09871115357E-04
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|
9.22985523106E-05 7.73282750751E-05 6.46096614548E-05 5.38338769920E-05
|
|
4.47296957952E-05 3.70596292218E-05 3.06163542002E-05 2.52194311432E-05
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|
2.07122998884E-05 1.69595408984E-05 1.38443880344E-05 1.12664785617E-05
|
|
9.13982563796E-06 7.39099834367E-06 5.95749431741E-06 4.78629023575E-06
|
|
3.83255569766E-06 3.05851651999E-06 2.43245399721E-06 1.92782730694E-06
|
|
1.52250693123E-06 1.19810769692E-06 9.39410797897E-07 7.33864935687E-07
|
|
5.71157488671E-07 4.42847384070E-07 3.42052091866E-07 2.63181878429E-07
|
|
2.01715144286E-07 1.54009321049E-07 1.17138318891E-07 8.87278839623E-08
|
|
6.69249715910E-08 5.02638358821E-08 3.75867204131E-08 2.79831238793E-08
|
|
2.07401583684E-08 1.53021611903E-08 1.12379886025E-08 8.21465542860E-09
|
|
5.97619093658E-09 4.32676095813E-09 3.11726158854E-09 2.23472336852E-09
|
|
1.59397896897E-09 1.13114431424E-09 7.98544881403E-10 5.60787538599E-10
|
|
3.91735507763E-10 2.72191460715E-10 1.88132825403E-10 1.29375373635E-10
|
|
8.85672172686E-11 6.04364535818E-11 4.12327473589E-11 2.79653424935E-11
|
|
1.88535834314E-11 1.26335181200E-11 8.41339908275E-12 5.56794576067E-12
|
|
3.66145546022E-12 2.39224731405E-12 1.55277893984E-12 1.00120142672E-12
|
|
6.41206539277E-13 4.07844682952E-13 2.57612598932E-13 1.61573152303E-13
|
|
1.00613158802E-13 6.21980597877E-14 3.81669650400E-14 2.32454896782E-14
|
|
1.40501469569E-14 8.42682932439E-15 5.01461973138E-15 2.96040298910E-15
|
|
1.73360619828E-15 1.00689418432E-15 5.79958812366E-16 3.31234655373E-16
|
|
1.87561723459E-16 1.05284922936E-16 5.85793456517E-17 3.23013883150E-17
|
|
1.76496988496E-17 9.55505202279E-18 5.12445590401E-18 2.72219854338E-18
|
|
1.43214377235E-18 7.46078854048E-19 3.84812950642E-19 1.96478952823E-19
|
|
9.92927131243E-20 4.96576638826E-20 2.45727810866E-20 1.20296219778E-20
|
|
5.82517209579E-21 2.78967143908E-21 1.32102850202E-21 6.18461084119E-22
|
|
2.86205997614E-22 1.30898665842E-22 5.91567995207E-23 2.64124529328E-23
|
|
1.16484433086E-23 5.07342683315E-24 2.18186219731E-24 9.26323001486E-25
|
|
3.88170335944E-25 1.60517089978E-25 6.54895835772E-26 2.63564466567E-26
|
|
1.04610551998E-26 4.09399307822E-27 1.57946237113E-27 6.00576355055E-28
|
|
2.25023938043E-28 8.30604148032E-29 3.01971691613E-29 1.08104935863E-29
|
|
3.81005160968E-30 1.32165954410E-30 4.51136062771E-31 1.51491733944E-31
|
|
5.00329838981E-32 1.62480392306E-32 5.18694882123E-33 1.62733552818E-33
|
|
5.01628705401E-34 1.51884010282E-34 4.51594505788E-35 0.00000000000E+00
|
|
0.00000000000E+00 0.00000000000E+00 0.00000000000E+00
|
|
3P 1 2.00 Wavefunction
|
|
1.05883958815E-08 1.09108605427E-08 1.12431457147E-08 1.15855504768E-08
|
|
1.19383830162E-08 1.23019609062E-08 1.26766113913E-08 1.30626716823E-08
|
|
1.34604892594E-08 1.38704221854E-08 1.42928394276E-08 1.47281211899E-08
|
|
1.51766592553E-08 1.56388573384E-08 1.61151314486E-08 1.66059102648E-08
|
|
1.71116355210E-08 1.76327624041E-08 1.81697599634E-08 1.87231115330E-08
|
|
1.92933151666E-08 1.98808840860E-08 2.04863471429E-08 2.11102492949E-08
|
|
2.17531520959E-08 2.24156342019E-08 2.30982918916E-08 2.38017396028E-08
|
|
2.45266104860E-08 2.52735569739E-08 2.60432513688E-08 2.68363864475E-08
|
|
2.76536760850E-08 2.84958558973E-08 2.93636839030E-08 3.02579412058E-08
|
|
3.11794326977E-08 3.21289877831E-08 3.31074611257E-08 3.41157334175E-08
|
|
3.51547121716E-08 3.62253325390E-08 3.73285581501E-08 3.84653819826E-08
|
|
3.96368272545E-08 4.08439483457E-08 4.20878317464E-08 4.33695970357E-08
|
|
4.46903978887E-08 4.60514231155E-08 4.74538977304E-08 4.88990840551E-08
|
|
5.03882828550E-08 5.19228345092E-08 5.35041202179E-08 5.51335632448E-08
|
|
5.68126301984E-08 5.85428323524E-08 6.03257270052E-08 6.21629188824E-08
|
|
6.40560615804E-08 6.60068590554E-08 6.80170671566E-08 7.00884952069E-08
|
|
7.22230076312E-08 7.44225256345E-08 7.66890289313E-08 7.90245575274E-08
|
|
8.14312135560E-08 8.39111631698E-08 8.64666384904E-08 8.90999396181E-08
|
|
9.18134367012E-08 9.46095720701E-08 9.74908624349E-08 1.00459901151E-07
|
|
1.03519360554E-07 1.06671994363E-07 1.09920640160E-07 1.13268221947E-07
|
|
1.16717752772E-07 1.20272337445E-07 1.23935175332E-07 1.27709563233E-07
|
|
1.31598898353E-07 1.35606681354E-07 1.39736519512E-07 1.43992129958E-07
|
|
1.48377343029E-07 1.52896105711E-07 1.57552485196E-07 1.62350672537E-07
|
|
1.67294986428E-07 1.72389877082E-07 1.77639930245E-07 1.83049871318E-07
|
|
1.88624569612E-07 1.94369042730E-07 2.00288461084E-07 2.06388152550E-07
|
|
2.12673607259E-07 2.19150482544E-07 2.25824608029E-07 2.32701990874E-07
|
|
2.39788821187E-07 2.47091477592E-07 2.54616532970E-07 2.62370760376E-07
|
|
2.70361139137E-07 2.78594861130E-07 2.87079337257E-07 2.95822204119E-07
|
|
3.04831330881E-07 3.14114826363E-07 3.23681046334E-07 3.33538601034E-07
|
|
3.43696362925E-07 3.54163474672E-07 3.64949357380E-07 3.76063719066E-07
|
|
3.87516563401E-07 3.99318198712E-07 4.11479247264E-07 4.24010654814E-07
|
|
4.36923700469E-07 4.50230006835E-07 4.63941550480E-07 4.78070672710E-07
|
|
4.92630090682E-07 5.07632908847E-07 5.23092630744E-07 5.39023171157E-07
|
|
5.55438868638E-07 5.72354498413E-07 5.89785285679E-07 6.07746919309E-07
|
|
6.26255565973E-07 6.45327884689E-07 6.64981041817E-07 6.85232726510E-07
|
|
7.06101166635E-07 7.27605145180E-07 7.49764017158E-07 7.72597727032E-07
|
|
7.96126826661E-07 8.20372493801E-07 8.45356551165E-07 8.71101486069E-07
|
|
8.97630470664E-07 9.24967382801E-07 9.53136827516E-07 9.82164159179E-07
|
|
1.01207550432E-06 1.04289778512E-06 1.07465874369E-06 1.10738696699E-06
|
|
1.14111191259E-06 1.17586393517E-06 1.21167431385E-06 1.24857528035E-06
|
|
1.28660004795E-06 1.32578284148E-06 1.36615892802E-06 1.40776464871E-06
|
|
1.45063745145E-06 1.49481592458E-06 1.54033983163E-06 1.58725014710E-06
|
|
1.63558909337E-06 1.68540017865E-06 1.73672823619E-06 1.78961946460E-06
|
|
1.84412146944E-06 1.90028330609E-06 1.95815552386E-06 2.01779021152E-06
|
|
2.07924104418E-06 2.14256333159E-06 2.20781406793E-06 2.27505198308E-06
|
|
2.34433759555E-06 2.41573326686E-06 2.48930325775E-06 2.56511378595E-06
|
|
2.64323308584E-06 2.72373146981E-06 2.80668139160E-06 2.89215751146E-06
|
|
2.98023676338E-06 3.07099842434E-06 3.16452418562E-06 3.26089822638E-06
|
|
3.36020728941E-06 3.46254075917E-06 3.56799074228E-06 3.67665215042E-06
|
|
3.78862278571E-06 3.90400342880E-06 4.02289792954E-06 4.14541330043E-06
|
|
4.27165981300E-06 4.40175109701E-06 4.53580424273E-06 4.67393990633E-06
|
|
4.81628241848E-06 4.96295989626E-06 5.11410435846E-06 5.26985184440E-06
|
|
5.43034253637E-06 5.59572088582E-06 5.76613574336E-06 5.94174049272E-06
|
|
6.12269318882E-06 6.30915670001E-06 6.50129885468E-06 6.69929259228E-06
|
|
6.90331611901E-06 7.11355306818E-06 7.33019266549E-06 7.55342989937E-06
|
|
7.78346569644E-06 8.02050710237E-06 8.26476746822E-06 8.51646664246E-06
|
|
8.77583116885E-06 9.04309449033E-06 9.31849715914E-06 9.60228705327E-06
|
|
9.89471959964E-06 1.01960580039E-05 1.05065734874E-05 1.08265455313E-05
|
|
1.11562621280E-05 1.14960200403E-05 1.18461250689E-05 1.22068923270E-05
|
|
1.25786465245E-05 1.29617222598E-05 1.33564643211E-05 1.37632279968E-05
|
|
1.41823793953E-05 1.46142957741E-05 1.50593658798E-05 1.55179902977E-05
|
|
1.59905818127E-05 1.64775657801E-05 1.69793805090E-05 1.74964776568E-05
|
|
1.80293226352E-05 1.85783950296E-05 1.91441890303E-05 1.97272138775E-05
|
|
2.03279943196E-05 2.09470710855E-05 2.15850013708E-05 2.22423593400E-05
|
|
2.29197366426E-05 2.36177429459E-05 2.43370064835E-05 2.50781746208E-05
|
|
2.58419144377E-05 2.66289133285E-05 2.74398796212E-05 2.82755432141E-05
|
|
2.91366562336E-05 3.00239937104E-05 3.09383542771E-05 3.18805608871E-05
|
|
3.28514615551E-05 3.38519301202E-05 3.48828670322E-05 3.59452001622E-05
|
|
3.70398856374E-05 3.81679087015E-05 3.93302846014E-05 4.05280595007E-05
|
|
4.17623114213E-05 4.30341512133E-05 4.43447235549E-05 4.56952079819E-05
|
|
4.70868199500E-05 4.85208119275E-05 4.99984745233E-05 5.15211376475E-05
|
|
5.30901717086E-05 5.47069888462E-05 5.63730442021E-05 5.80898372294E-05
|
|
5.98589130417E-05 6.16818638035E-05 6.35603301628E-05 6.54960027273E-05
|
|
6.74906235855E-05 6.95459878742E-05 7.16639453936E-05 7.38464022721E-05
|
|
7.60953226804E-05 7.84127305998E-05 8.08007116422E-05 8.32614149272E-05
|
|
8.57970550154E-05 8.84099139008E-05 9.11023430638E-05 9.38767655867E-05
|
|
9.67356783339E-05 9.96816541977E-05 1.02717344413E-04 1.05845480943E-04
|
|
1.09068878936E-04 1.12390439257E-04 1.15813151101E-04 1.19340094677E-04
|
|
1.22974443982E-04 1.26719469653E-04 1.30578541915E-04 1.34555133603E-04
|
|
1.38652823297E-04 1.42875298529E-04 1.47226359108E-04 1.51709920535E-04
|
|
1.56330017525E-04 1.61090807632E-04 1.65996574995E-04 1.71051734182E-04
|
|
1.76260834169E-04 1.81628562425E-04 1.87159749128E-04 1.92859371508E-04
|
|
1.98732558326E-04 2.04784594481E-04 2.11020925765E-04 2.17447163756E-04
|
|
2.24069090867E-04 2.30892665542E-04 2.37924027614E-04 2.45169503824E-04
|
|
2.52635613508E-04 2.60329074458E-04 2.68256808961E-04 2.76425950017E-04
|
|
2.84843847757E-04 2.93518076043E-04 3.02456439276E-04 3.11666979413E-04
|
|
3.21157983189E-04 3.30937989565E-04 3.41015797404E-04 3.51400473369E-04
|
|
3.62101360079E-04 3.73128084491E-04 3.84490566559E-04 3.96199028136E-04
|
|
4.08264002162E-04 4.20696342119E-04 4.33507231785E-04 4.46708195271E-04
|
|
4.60311107372E-04 4.74328204233E-04 4.88772094328E-04 5.03655769786E-04
|
|
5.18992618051E-04 5.34796433901E-04 5.51081431828E-04 5.67862258794E-04
|
|
5.85154007379E-04 6.02972229320E-04 6.21332949465E-04 6.40252680154E-04
|
|
6.59748436023E-04 6.79837749274E-04 7.00538685392E-04 7.21869859348E-04
|
|
7.43850452291E-04 7.66500228743E-04 7.89839554316E-04 8.13889413968E-04
|
|
8.38671430806E-04 8.64207885467E-04 8.90521736074E-04 9.17636638808E-04
|
|
9.45576969091E-04 9.74367843420E-04 1.00403514185E-03 1.03460553118E-03
|
|
1.06610648878E-03 1.09856632725E-03 1.13201421968E-03 1.16648022581E-03
|
|
1.20199531887E-03 1.23859141330E-03 1.27630139330E-03 1.31515914219E-03
|
|
1.35519957271E-03 1.39645865822E-03 1.43897346482E-03 1.48278218447E-03
|
|
1.52792416907E-03 1.57443996561E-03 1.62237135234E-03 1.67176137604E-03
|
|
1.72265439042E-03 1.77509609569E-03 1.82913357924E-03 1.88481535768E-03
|
|
1.94219141999E-03 2.00131327208E-03 2.06223398264E-03 2.12500823037E-03
|
|
2.18969235259E-03 2.25634439542E-03 2.32502416531E-03 2.39579328223E-03
|
|
2.46871523439E-03 2.54385543465E-03 2.62128127852E-03 2.70106220402E-03
|
|
2.78326975322E-03 2.86797763567E-03 2.95526179368E-03 3.04520046964E-03
|
|
3.13787427519E-03 3.23336626261E-03 3.33176199818E-03 3.43314963786E-03
|
|
3.53762000512E-03 3.64526667110E-03 3.75618603715E-03 3.87047741985E-03
|
|
3.98824313845E-03 4.10958860499E-03 4.23462241702E-03 4.36345645307E-03
|
|
4.49620597093E-03 4.63298970882E-03 4.77392998953E-03 4.91915282756E-03
|
|
5.06878803952E-03 5.22296935763E-03 5.38183454658E-03 5.54552552381E-03
|
|
5.71418848326E-03 5.88797402273E-03 6.06703727490E-03 6.25153804218E-03
|
|
6.44164093543E-03 6.63751551662E-03 6.83933644569E-03 7.04728363152E-03
|
|
7.26154238728E-03 7.48230359015E-03 7.70976384562E-03 7.94412565642E-03
|
|
8.18559759625E-03 8.43439448835E-03 8.69073758912E-03 8.95485477688E-03
|
|
9.22698074583E-03 9.50735720548E-03 9.79623308552E-03 1.00938647463E-02
|
|
1.04005161953E-02 1.07164593091E-02 1.10419740618E-02 1.13773487591E-02
|
|
1.17228802795E-02 1.20788743210E-02 1.24456456549E-02 1.28235183860E-02
|
|
1.32128262202E-02 1.36139127381E-02 1.40271316766E-02 1.44528472170E-02
|
|
1.48914342813E-02 1.53432788345E-02 1.58087781962E-02 1.62883413585E-02
|
|
1.67823893125E-02 1.72913553820E-02 1.78156855660E-02 1.83558388886E-02
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|
1.89122877570E-02 1.94855183283E-02 2.00760308839E-02 2.06843402127E-02
|
|
2.13109760022E-02 2.19564832379E-02 2.26214226115E-02 2.33063709370E-02
|
|
2.40119215751E-02 2.47386848655E-02 2.54872885678E-02 2.62583783101E-02
|
|
2.70526180447E-02 2.78706905127E-02 2.87132977144E-02 2.95811613881E-02
|
|
3.04750234946E-02 3.13956467084E-02 3.23438149150E-02 3.33203337133E-02
|
|
3.43260309231E-02 3.53617570962E-02 3.64283860323E-02 3.75268152960E-02
|
|
3.86579667369E-02 3.98227870102E-02 4.10222480968E-02 4.22573478223E-02
|
|
4.35291103732E-02 4.48385868092E-02 4.61868555689E-02 4.75750229691E-02
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</PP_RHOATOM>
|