7302 lines
634 KiB
Plaintext
7302 lines
634 KiB
Plaintext
PAW_PBE Li 17Jan2003
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1.00000000000000000
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parameters from PSCTR are:
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VRHFIN =Li: s1p0
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LEXCH = PE
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EATOM = 5.3001 eV, .3895 Ry
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TITEL = PAW_PBE Li 17Jan2003
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 1.500 partial core radius
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POMASS = 7.010; ZVAL = 1.000 mass and valenz
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RCORE = 2.050 outmost cutoff radius
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RWIGS = 2.600; RWIGS = 1.376 wigner-seitz radius (au A)
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ENMAX = 140.000; ENMIN = 100.000 eV
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ICORE = 2 local potential
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 331.638
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DEXC = -.010
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RMAX = 4.263 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 2.094 radius for radial grids
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QCUT = -2.932; QGAM = 5.865 optimization parameters
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Description
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l E TYP RCUT TYP RCUT
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0 .000 23 2.050
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0 2.000 23 2.050
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1 .000 23 2.050
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2 .000 23 2.050
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Error from kinetic energy argument (eV)
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NDATA = 100
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STEP = 20.000 1.050
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.267 .259 .254 .244 .239 .227 .215 .209
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.196 .183 .176 .163 .150 .138 .126 .115
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.105 .947E-01 .853E-01 .726E-01 .648E-01 .577E-01 .481E-01 .424E-01
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.373E-01 .304E-01 .246E-01 .212E-01 .169E-01 .132E-01 .103E-01 .784E-02
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.590E-02 .438E-02 .319E-02 .229E-02 .143E-02 .989E-03 .600E-03 .417E-03
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.274E-03 .204E-03 .176E-03 .169E-03 .168E-03 .167E-03 .161E-03 .146E-03
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.130E-03 .106E-03 .827E-04 .653E-04 .470E-04 .333E-04 .227E-04 .179E-04
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.157E-04 .150E-04 .149E-04 .146E-04 .136E-04 .119E-04 .984E-05 .735E-05
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.553E-05 .401E-05 .317E-05 .284E-05 .279E-05 .276E-05 .259E-05 .223E-05
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.177E-05 .133E-05 .979E-06 .819E-06 .766E-06 .763E-06 .727E-06 .637E-06
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.500E-06 .375E-06 .299E-06 .272E-06 .270E-06 .257E-06 .220E-06 .169E-06
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.132E-06 .118E-06 .117E-06 .111E-06 .927E-07 .731E-07 .614E-07 .594E-07
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.578E-07 .508E-07 .406E-07 .358E-07
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END of PSCTR-controll parameters
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local part
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90.7068474517883203
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.26197235E+01 .26201361E+01 .26229277E+01 .26275712E+01 .26340528E+01
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.26423522E+01 .26524428E+01 .26642906E+01 .26778542E+01 .26930845E+01
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.27099248E+01 .27283107E+01 .27481708E+01 .27694272E+01 .27919963E+01
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.28157896E+01 .28407143E+01 .28666746E+01 .28935717E+01 .29213048E+01
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.29497715E+01 .29788681E+01 .30084898E+01 .30385312E+01 .30688867E+01
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.30994504E+01 .31301170E+01 .31607816E+01 .31913410E+01 .32216935E+01
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.32517396E+01 .32813826E+01 .33105288E+01 .33390878E+01 .33669731E+01
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.33941020E+01 .34203957E+01 .34457798E+01 .34701842E+01 .34935431E+01
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.35157954E+01 .35368846E+01 .35567587E+01 .35753708E+01 .35926785E+01
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.36086444E+01 .36232359E+01 .36364250E+01 .36481882E+01 .36585066E+01
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.36673654E+01 .36747539E+01 .36806654E+01 .36850965E+01 .36880477E+01
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.36750799E+01 .36679284E+01 .36593990E+01 .36495131E+01 .36382937E+01
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.36257643E+01 .36119493E+01 .35968736E+01 .35805625E+01 .35630412E+01
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.31377238E+01 .31031796E+01 .30678137E+01 .30316442E+01 .29946894E+01
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.29569676E+01 .29184979E+01 .28792998E+01 .28393935E+01 .27988003E+01
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.72418062E+00 .71563076E+00 .70837939E+00 .70238265E+00 .69759242E+00
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.69395652E+00 .69141891E+00 .68991998E+00 .68939679E+00 .68978341E+00
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.73321148E+00 .73873800E+00 .74419980E+00 .74952573E+00 .75464703E+00
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.78106368E+00 .77961558E+00 .77740617E+00 .77442482E+00 .77066591E+00
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.61784149E+00 .60423851E+00 .59044347E+00 .57651130E+00 .56249718E+00
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.54845618E+00 .53444295E+00 .52051139E+00 .50671431E+00 .49310316E+00
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.47972768E+00 .46663566E+00 .45387267E+00 .44148177E+00 .42950333E+00
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.41797478E+00 .40693046E+00 .39640141E+00 .38641526E+00 .37699610E+00
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.19958716E+00 .20052522E+00 .20153756E+00 .20260523E+00 .20370928E+00
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.21007189E+00 .21092914E+00 .21168740E+00 .21233350E+00 .21285544E+00
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|
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.27637936E-01 .27563664E-01 .27491014E-01 .27420091E-01 .27350982E-01
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.27283759E-01 .27218479E-01 .27155180E-01 .27093883E-01 .27034590E-01
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.26977287E-01 .26921942E-01 .26868507E-01 .26816914E-01 .26767084E-01
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.22394481E-01 .22350999E-01 .22306071E-01 .22259714E-01 .22211959E-01
|
|
gradient corrections used for XC
|
|
5
|
|
core charge-density (partial)
|
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.57875812E+00 .57853660E+00 .57787261E+00 .57676779E+00 .57522487E+00
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18.3303420892155593 T
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|
.13443584E-01 .17396153E-01 .20332605E-01 .22234051E-01 .23120279E-01
|
|
Real Space Part
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.00000000E+00 -.25176648E+00 -.49574044E+00 -.72434102E+00 -.93040450E+00
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-.11073775E+01 -.12494924E+01 -.13519197E+01 -.14108937E+01 -.14238065E+01
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|
|
PAW radial sets
|
|
339 0.974843199995423126
|
|
(5E20.12)
|
|
augmentation charges (non sperical)
|
|
.367530337710E-02 -.592143745695E-02 -.345236382944E-01 -.592143745695E-02 .186492245632E-02
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.765120590333E-02 -.345236382944E-01 .765120590333E-02 .250261613212E-01
|
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uccopancies in atom
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.100000000040E+01 .000000000000E+00 .000000000000E+00 .000000000000E+00 .000000000000E+00
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.000000000000E+00 .000000000000E+00 .000000000000E+00 .000000000000E+00
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grid
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aepotential
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|
|
.291774988792E+02 .284206395855E+02 .276586606095E+02 .268917943332E+02 .261202920610E+02
|
|
.253444243134E+02 .245644814398E+02 .237807744531E+02 .229936362347E+02 .222034232353E+02
|
|
.214105177251E+02 .206153308245E+02 .198183064535E+02 .190199263618E+02 .182207165234E+02
|
|
.174212550525E+02 .166221818728E+02 .158242103040E+02 .150281406500E+02 .142348757131E+02
|
|
.134454379835E+02 .126609878946E+02 .118828421522E+02 .111124906179E+02 .103516096308E+02
|
|
.960206889379E+01 .886592987568E+01 .814542751119E+01 .744294035189E+01 .676093626378E+01
|
|
.610189833823E+01 .546822920076E+01 .486213758788E+01 .428551456905E+01 .373981100931E+01
|
|
.322593187720E+01 .274416594485E+01 .229417020584E+01 .187502563642E+01 .148537320654E+01
|
|
.112362436528E+01 .788215571484E+00 .477836036972E+00 .191489895736E+00 -.718631958773E-01
|
|
-.314540011307E+00 -.542958710986E+00 -.772935207685E+00 -.103761875665E+01 -.139475976401E+01
|
|
-.192110808639E+01 -.266883750826E+01 -.356242906850E+01 -.429814249230E+01 -.449511847528E+01
|
|
-.414768690332E+01 -.363939092068E+01 -.324893142519E+01 -.301266282150E+01
|
|
core charge-density
|
|
.163894277759E-06 .174722190913E-06 .186265415271E-06 .198571200594E-06 .211689917216E-06
|
|
.225675262092E-06 .240584478440E-06 .256478589882E-06 .273422650040E-06 .291486008599E-06
|
|
.310742594935E-06 .331271220452E-06 .353155900877E-06 .376486199814E-06 .401357594975E-06
|
|
.427871868565E-06 .456137523429E-06 .486270226652E-06 .518393282423E-06 .552638136088E-06
|
|
.589144911455E-06 .628062983538E-06 .669551589078E-06 .713780477319E-06 .760930603712E-06
|
|
.811194869355E-06 .864778909194E-06 .921901932191E-06 .982797616880E-06 .104771506597E-05
|
|
.111691982387E-05 .119069496125E-05 .126934223119E-05 .135318330135E-05 .144256106751E-05
|
|
.153784105354E-05 .163941290370E-05 .174769197314E-05 .186312102329E-05 .198617202884E-05
|
|
.211734810373E-05 .225718555404E-05 .240625606598E-05 .256516903792E-05 .273457406606E-05
|
|
.291516359351E-05 .310767573393E-05 .331289728081E-05 .353166691488E-05 .376487862239E-05
|
|
.401348533837E-05 .427850282939E-05 .456101383175E-05 .486217246163E-05 .518320891521E-05
|
|
.552543447775E-05 .589024686173E-05 .627913589581E-05 .669368958748E-05 .713560058384E-05
|
|
.760667305669E-05 .810883003963E-05 .864412124661E-05 .921473140387E-05 .982298912810E-05
|
|
.104713763874E-04 .111625385821E-04 .118992952873E-04 .126846516985E-04 .135218108281E-04
|
|
.144141865006E-04 .153654171985E-04 .163793808150E-04 .174602103726E-04 .186123107696E-04
|
|
.198403766220E-04 .211494112730E-04 .225447470433E-04 .240320668064E-04 .256174269721E-04
|
|
.273072819709E-04 .291085103360E-04 .310284424883E-04 .330748903313E-04 .352561787769E-04
|
|
.375811793242E-04 .400593458256E-04 .427007525811E-04 .455161349105E-04 .485169323646E-04
|
|
.517153347447E-04 .551243311107E-04 .587577619722E-04 .626303748645E-04 .667578835295E-04
|
|
.711570309306E-04 .758456563496E-04 .808427668249E-04 .861686132105E-04 .918447711501E-04
|
|
.978942272801E-04 .104341470996E-03 .111212592133E-03 .118535384944E-03 .126339458768E-03
|
|
.134656355812E-03 .143519676510E-03 .152965212920E-03 .163031090680E-03 .173757920059E-03
|
|
.185188956676E-03 .197370272486E-03 .210350937696E-03 .224183214274E-03 .238922761794E-03
|
|
.254628856369E-03 .271364623508E-03 .289197285737E-03 .308198425924E-03 .328444267255E-03
|
|
.350015970915E-03 .372999952536E-03 .397488218585E-03 .423578723903E-03 .451375751690E-03
|
|
.480990317300E-03 .512540597289E-03 .546152385255E-03 .581959576073E-03 .620104680235E-03
|
|
.660739370106E-03 .704025059989E-03 .750133522020E-03 .799247540004E-03 .851561603434E-03
|
|
.907282644060E-03 .966630817472E-03 .102984033234E-02 .109716033007E-02 .116885581773E-02
|
|
.124520865735E-02 .132651861483E-02 .141310447171E-02 .150530520347E-02 .160348122801E-02
|
|
.170801572816E-02 .181931605246E-02 .193781519825E-02 .206397338176E-02 .219827969969E-02
|
|
.234125388734E-02 .249344817816E-02 .265544927023E-02 .282788040507E-02 .301140356455E-02
|
|
.320672179187E-02 .341458164282E-02 .363577577362E-02 .387114567213E-02 .412158453911E-02
|
|
.438804032667E-02 .467151894112E-02 .497308761765E-02 .529387847450E-02 .563509225430E-02
|
|
.599800226063E-02 .638395849769E-02 .679439202130E-02 .723081950945E-02 .769484806043E-02
|
|
.818818022702E-02 .871261929454E-02 .927007481105E-02 .986256837734E-02 .104922397044E-01
|
|
.111613529453E-01 .118723033090E-01 .126276239615E-01 .134299932202E-01 .142822420474E-01
|
|
.151873618449E-01 .161485125548E-01 .171690310670E-01 .182524399336E-01 .194024563901E-01
|
|
.206230016786E-01 .219182106702E-01 .232924417766E-01 .247502871425E-01 .262965831056E-01
|
|
.279364209072E-01 .296751576348E-01 .315184273712E-01 .334721525236E-01 .355425552985E-01
|
|
.377361692833E-01 .400598510922E-01 .425207920240E-01 .451265296736E-01 .478849594346E-01
|
|
.508043458156E-01 .538933334911E-01 .571609579932E-01 .606166559418E-01 .642702747012E-01
|
|
.681320813359E-01 .722127707301E-01 .765234727181E-01 .810757580615E-01 .858816430923E-01
|
|
.909535928265E-01 .963045223367E-01 .101947796154E+00 .107897225450E+00 .114167062743E+00
|
|
.120771993831E+00 .127727126658E+00 .135047976796E+00 .142750449192E+00 .150850815823E+00
|
|
.159365688891E+00 .168311989152E+00 .177706908966E+00 .187567869656E+00 .197912472717E+00
|
|
.208758444438E+00 .220123573471E+00 .232025640889E+00 .244482342257E+00 .257511201276E+00
|
|
.271129474525E+00 .285354046887E+00 .300201317236E+00 .315687074003E+00 .331826360284E+00
|
|
.348633328195E+00 .366121082244E+00 .384301511555E+00 .403185110875E+00 .422780790390E+00
|
|
.443095674473E+00 .464134889649E+00 .485901342180E+00 .508395485844E+00 .531615080664E+00
|
|
.555554943543E+00 .580206691963E+00 .605558482159E+00 .631594743411E+00 .658295910364E+00
|
|
.685638155582E+00 .713593124801E+00 .742127677676E+00 .771203637116E+00 .800777550583E+00
|
|
.830800467081E+00 .861217733820E+00 .891968816843E+00 .922987150160E+00 .954200018174E+00
|
|
.985528476367E+00 .101688731539E+01 .104818507374E+01 .107932410440E+01 .111020070042E+01
|
|
.114070528485E+01 .117072266958E+01 .120013238783E+01 .122880910431E+01 .125662310652E+01
|
|
.128344088026E+01 .130912577105E+01 .133353873287E+01 .135653916394E+01 .137798582853E+01
|
|
.139773786203E+01 .141565585539E+01 .143160301332E+01 .144544637889E+01 .145705811585E+01
|
|
.146631683760E+01 .147310897080E+01 .147733013906E+01 .147888655108E+01 .147769637578E+01
|
|
.147369108549E+01 .146681674716E+01 .145703524044E+01 .144432538071E+01 .142868392473E+01
|
|
.141012643649E+01 .138868799112E+01 .136442369540E+01 .133740900468E+01 .130773981746E+01
|
|
.127553233133E+01 .124092264617E+01 .120406610407E+01 .116513635871E+01 .112432417126E+01
|
|
.108183593434E+01 .103789193079E+01 .992724339102E+00 .946575003667E+00 .899692993750E+00
|
|
.852331981696E+00 .804747484775E+00 .757193979095E+00 .709921996606E+00 .663175212418E+00
|
|
.617187591048E+00 .572180660323E+00 .528360972610E+00 .485917814054E+00 .445021217637E+00
|
|
.405820327813E+00 .368442153496E+00 .332990732707E+00 .299546717258E+00 .268167370772E+00
|
|
.238886959671E+00 .211717506100E+00 .186649865497E+00 .163655090681E+00 .142686049386E+00
|
|
.123679273447E+00 .106557034487E+00 .912296600377E-01 .775981132590E-01 .655568253069E-01
|
|
.549966245656E-01 .458072780313E-01 .378787142664E-01 .310999620080E-01 .253564175923E-01
|
|
.205293748939E-01 .165012991724E-01 .131628830046E-01 .104161275710E-01
|
|
kinetic energy-density
|
|
.180546526687E-03 .184493244337E-03 .188607971661E-03 .192899582321E-03 .197377420552E-03
|
|
.202051326265E-03 .206931686900E-03 .212029428338E-03 .217356088161E-03 .222923831733E-03
|
|
.228745472781E-03 .234834574958E-03 .241205390396E-03 .247873028987E-03 .254853429298E-03
|
|
.262163393781E-03 .269820724094E-03 .277844226348E-03 .286253769271E-03 .295070351694E-03
|
|
.304316254109E-03 .314015018261E-03 .324191550651E-03 .334872111185E-03 .346084815779E-03
|
|
.357859051446E-03 .370226326105E-03 .383219646806E-03 .396874352247E-03 .411227653815E-03
|
|
.426319172361E-03 .442190666059E-03 .458886698943E-03 .476454508253E-03 .494943810399E-03
|
|
.514407987337E-03 .534903185342E-03 .556489210550E-03 .579229365234E-03 .603191218779E-03
|
|
.628445969258E-03 .655069714623E-03 .683142885463E-03 .712751141961E-03 .743985396976E-03
|
|
.776942123932E-03 .811723946500E-03 .848439790982E-03 .887205478699E-03 .928144000686E-03
|
|
.971386106752E-03 .101707080838E-02 .106534566356E-02 .111636782198E-02 .117030406832E-02
|
|
.122733180035E-02 .128763983829E-02 .135142843637E-02 .141891118276E-02 .149031475751E-02
|
|
.156588015440E-02 .164586431892E-02 .173053969502E-02 .182019668819E-02 .191514419301E-02
|
|
.201570999312E-02 .212224424123E-02 .223511788549E-02 .235472685860E-02 .248149170318E-02
|
|
.261586007989E-02 .275830846106E-02 .290934363795E-02 .306950517012E-02 .323936700616E-02
|
|
.341954011249E-02 .361067466527E-02 .381346279299E-02 .402864077810E-02 .425699288808E-02
|
|
.449935326823E-02 .475661023017E-02 .502970917286E-02 .531965635568E-02 .562752329132E-02
|
|
.595445014931E-02 .630165105132E-02 .667041833327E-02 .706212782345E-02 .747824418543E-02
|
|
.792032675502E-02 .839003555699E-02 .888913812770E-02 .941951553169E-02 .998317168816E-02
|
|
.105822389682E-01 .112189878932E-01 .118958362054E-01 .126153574030E-01 .133802920293E-01
|
|
.141935572214E-01 .150582593494E-01 .159777049284E-01 .169554152432E-01 .179951382293E-01
|
|
.191008647089E-01 .202768434235E-01 .215275975846E-01 .228579424702E-01 .242730048010E-01
|
|
.257782423221E-01 .273794650164E-01 .290828579418E-01 .308950058709E-01 .328229172636E-01
|
|
.348740538575E-01 .370563572890E-01 .393782818878E-01 .418488258238E-01 .444775672972E-01
|
|
.472747001618E-01 .502510747145E-01 .534182382597E-01 .567884801028E-01 .603748790900E-01
|
|
.641913525310E-01 .682527112652E-01 .725747143412E-01 .771741305684E-01 .820688020214E-01
|
|
.872777105033E-01 .928210513184E-01 .987203091276E-01 .104998337855E+00 .111679447892E+00
|
|
.118789497073E+00 .126355987174E+00 .134408166060E+00 .142977139446E+00 .152095980297E+00
|
|
.161799859270E+00 .172126166154E+00 .183114654581E+00 .194807581104E+00 .207249865221E+00
|
|
.220489248017E+00 .234576467503E+00 .249565441913E+00 .265513460167E+00 .282481391409E+00
|
|
.300533896879E+00 .319739661872E+00 .340171637478E+00 .361907293900E+00 .385028893690E+00
|
|
.409623775161E+00 .435784652876E+00 .463609936601E+00 .493204065319E+00 .524677860266E+00
|
|
.558148897308E+00 .593741898275E+00 .631589144397E+00 .671830909010E+00 .714615916440E+00
|
|
.760101817410E+00 .808455699434E+00 .859854612225E+00 .914486121261E+00 .972548895032E+00
|
|
.103425331264E+01 .109982210336E+01 .116949101195E+01 .124350950361E+01 .132214149102E+01
|
|
.140566609091E+01 .149437842905E+01 .158859045686E+01 .168863181733E+01 .179485073953E+01
|
|
.190761496038E+01 .202731269670E+01 .215435362693E+01 .228916993321E+01 .243221735300E+01
|
|
.258397627423E+01 .274495286033E+01 .291568020256E+01 .309671949297E+01 .328866123830E+01
|
|
.349212647723E+01 .370776802831E+01 .393627174736E+01 .417835780132E+01 .443478193208E+01
|
|
.470633674226E+01 .499385294891E+01 .529820064283E+01 .562029050609E+01 .596107501104E+01
|
|
.632154956430E+01 .670275359764E+01 .710577159201E+01 .753173401121E+01 .798181814480E+01
|
|
.845724881045E+01 .895929896122E+01 .948929007625E+01 .100485924189E+02 .106386250745E+02
|
|
.112608557215E+02 .119168002075E+02 .126080217474E+02 .133361298803E+02 .141027789925E+02
|
|
.149096664745E+02 .157585304507E+02 .166511469704E+02 .175893267659E+02 .185749113077E+02
|
|
.196097683927E+02 .206957869085E+02 .218348710083E+02 .230289334029E+02 .242798879194E+02
|
|
.255896411075E+02 .269600829533E+02 .283930766024E+02 .298904470502E+02 .314539687281E+02
|
|
.330853520204E+02 .347862285342E+02 .365581352678E+02 .384024974680E+02 .403206102923E+02
|
|
.423136192222E+02 .443824991918E+02 .465280325244E+02 .487507856478E+02 .510510846722E+02
|
|
.534289898624E+02 .558842691654E+02 .584163708058E+02 .610243951807E+02 .637070661834E+02
|
|
.664627021119E+02 .692891865002E+02 .721839390173E+02 .751438867040E+02 .781654362206E+02
|
|
.812444467826E+02 .843762049871E+02 .875554014183E+02 .907761095460E+02 .940317678032E+02
|
|
.973151648807E+02 .100618429079E+03 .103933022185E+03 .107249738520E+03 .110558709661E+03
|
|
.113849415340E+03 .117110701410E+03 .120330804816E+03 .123497386814E+03 .126597574022E+03
|
|
.129618008522E+03 .132544906545E+03 .135364126430E+03 .138061245677E+03 .140621647135E+03
|
|
.143030614004E+03 .145273433472E+03 .147335508302E+03 .149202475718E+03 .150860332812E+03
|
|
.152295567221E+03 .153495292077E+03 .154447383571E+03 .155140619805E+03 .155564819061E+03
|
|
.155710975571E+03 .155571391239E+03 .155139800664E+03 .154411488028E+03 .153383393448E+03
|
|
.152054206769E+03 .150424447079E+03 .148496525916E+03 .146274792619E+03 .143765560408E+03
|
|
.140977111901E+03 .137919683292E+03 .134605426461E+03 .131048348806E+03 .127264230869E+03
|
|
.123270522128E+03 .119086215732E+03 .114731703257E+03 .110228610813E+03 .105599618173E+03
|
|
.100868262666E+03 .960587299095E+02 .911956333656E+02 .863037849038E+02 .814079584980E+02
|
|
.765326503862E+02 .717018147640E+02 .669386925851E+02 .622654659721E+02 .577030909985E+02
|
|
.532710537113E+02 .489871566104E+02 .448673236373E+02 .409254296440E+02 .371731608706E+02
|
|
.336199130785E+02 .302727334383E+02 .271363109262E+02 .242130177610E+02 .215030014359E+02
|
|
.190043233810E+02 .167131366294E+02 .146238914671E+02 .127295552861E+02 .110218309258E+02
|
|
.949135674473E+01 .812787205719E+01 .692033610479E+01 .585700554401E+01 .492552040447E+01
|
|
.411313530594E+01 .340732843818E+01 .279696051460E+01 .227359259842E+01 .183139577881E+01
|
|
.146434266892E+01 .116363176118E+01 .918901031906E+00 .720600035550E+00
|
|
pspotential
|
|
.858992271499E+01 .859026350835E+01 .859059356949E+01 .859091323580E+01 .859122283476E+01
|
|
.859152268337E+01 .859181308876E+01 .859209434830E+01 .859236674992E+01 .859263057267E+01
|
|
.859288608672E+01 .859313355380E+01 .859337322729E+01 .859360535264E+01 .859383016762E+01
|
|
.859404790242E+01 .859425877997E+01 .859446301631E+01 .859466082053E+01 .859485239521E+01
|
|
.859503793649E+01 .859521763448E+01 .859539167320E+01 .859556023083E+01 .859572347999E+01
|
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|
|
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|
|
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|
|
.859773515437E+01 .859782990777E+01 .859792167710E+01 .859801055628E+01 .859809663636E+01
|
|
.859818000546E+01 .859826074899E+01 .859833894965E+01 .859841468750E+01 .859848804012E+01
|
|
.859855908261E+01 .859862788775E+01 .859869452596E+01 .859875906552E+01 .859882157251E+01
|
|
.859888211093E+01 .859894074281E+01 .859899752818E+01 .859905252520E+01 .859910579016E+01
|
|
.859915737764E+01 .859920734047E+01 .859925572980E+01 .859930259519E+01 .859934798464E+01
|
|
.859939194464E+01 .859943452017E+01 .859947575490E+01 .859951569101E+01 .859955436939E+01
|
|
.859959182966E+01 .859962811021E+01 .859966324819E+01 .859969727955E+01 .859973023917E+01
|
|
.859976216079E+01 .859979307712E+01 .859982301978E+01 .859985201948E+01 .859988010590E+01
|
|
.859990730781E+01 .859993365307E+01 .859995916864E+01 .859998388067E+01 .860000781447E+01
|
|
.860003099453E+01 .860005344461E+01 .860007518771E+01 .860009624608E+01 .860011664131E+01
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.860013639423E+01 .860015552514E+01 .860017405360E+01 .860019199858E+01 .860020937847E+01
|
|
.860022621107E+01 .860024251363E+01 .860025830282E+01 .860027359483E+01 .860028840534E+01
|
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.860030274950E+01 .860031664199E+01 .860033009706E+01 .860034312848E+01 .860035574962E+01
|
|
.860036797338E+01 .860037981230E+01 .860039127851E+01 .860040238375E+01 .860041313939E+01
|
|
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.860051129595E+01 .860051862439E+01 .860052572237E+01 .860053259716E+01 .860053925585E+01
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|
|
.860057503747E+01 .860058036312E+01 .860058552172E+01 .860059051852E+01 .860059535871E+01
|
|
.860060004725E+01 .860060458895E+01 .860060898854E+01 .860061325050E+01 .860061737925E+01
|
|
.860062137905E+01 .860062525402E+01 .860062900817E+01 .860063264541E+01 .860063616948E+01
|
|
.860063958403E+01 .860064289260E+01 .860064609865E+01 .860064920550E+01 .860065221639E+01
|
|
.860065513446E+01 .860065796276E+01 .860066070426E+01 .860066336183E+01 .860066593826E+01
|
|
.860066843627E+01 .860067085851E+01 .860067320752E+01 .860067548582E+01 .860067769584E+01
|
|
.860067983991E+01 .860068192036E+01 .860068393943E+01 .860068589927E+01 .860068780202E+01
|
|
.860068964979E+01 .860069144455E+01 .860069318830E+01 .860069488294E+01 .860069653036E+01
|
|
.860069813239E+01 .860069969083E+01 .860070120741E+01 .860070268383E+01 .860070412177E+01
|
|
.860070552285E+01 .860070688865E+01 .860070822073E+01 .860070952058E+01 .860071078967E+01
|
|
.860071202940E+01 .860071324117E+01 .860071442630E+01 .860071558605E+01 .860071672165E+01
|
|
.860071783426E+01 .860071892497E+01 .860071999480E+01 .860072104466E+01 .860072207540E+01
|
|
.860072308774E+01 .860072408229E+01 .860072505951E+01 .860072601969E+01 .860072696296E+01
|
|
.860072788922E+01 .860072879810E+01 .860072968900E+01 .860073056094E+01 .860073141264E+01
|
|
.860073224231E+01 .860073304771E+01 .860073382604E+01 .860073457381E+01 .860073528680E+01
|
|
.860073595995E+01 .860073658713E+01 .860073716119E+01 .860073767356E+01 .860073811427E+01
|
|
.860073847156E+01 .860073873179E+01 .860073887898E+01 .860073889465E+01 .860073875735E+01
|
|
.860073844228E+01 .860073792077E+01 .860073715978E+01 .860073612124E+01 .860073476136E+01
|
|
.860073302981E+01 .860073086877E+01 .860072821193E+01 .860072498321E+01 .860072109552E+01
|
|
.860071644910E+01 .860071092976E+01 .860070440692E+01 .860069673130E+01 .860068773229E+01
|
|
.860067721503E+01 .860066495697E+01 .860065070412E+01 .860063416665E+01 .860061501391E+01
|
|
.860059286881E+01 .860056730140E+01 .860053782161E+01 .860050387092E+01 .860046481296E+01
|
|
.860041992281E+01 .860036837479E+01 .860030922867E+01 .860024141394E+01 .860016371190E+01
|
|
.860007473546E+01 .859997290597E+01 .859985642709E+01 .859972325503E+01 .859957106474E+01
|
|
.859939721149E+01 .859919868732E+01 .859897207149E+01 .859871347432E+01 .859841847329E+01
|
|
.859808204067E+01 .859769846120E+01 .859726123882E+01 .859676299066E+01 .859619532688E+01
|
|
.859554871432E+01 .859481232167E+01 .859397384405E+01 .859301930391E+01 .859193282528E+01
|
|
.859069637792E+01 .858928948696E+01 .858768890416E+01 .858586823490E+01 .858379751589E+01
|
|
.858144273631E+01 .857876529552E+01 .857572138861E+01 .857226131053E+01 .856832866784E+01
|
|
.856385948603E+01 .855878119855E+01 .855301150193E+01 .854645705886E+01 .853901202947E+01
|
|
.853055640697E+01 .852095413157E+01 .851005095208E+01 .849767200000E+01 .848361903572E+01
|
|
.846766731944E+01 .844956205221E+01 .842901432219E+01 .840569648053E+01 .837923685673E+01
|
|
.834921370670E+01 .831514826638E+01 .827649675923E+01 .823264117723E+01 .818287862275E+01
|
|
.812640896361E+01 .806232051944E+01 .798957347303E+01 .790698069815E+01 .781318574306E+01
|
|
.770663785142E+01 .758556421479E+01 .744794025610E+01 .729145982814E+01 .711350905216E+01
|
|
.691115049082E+01 .668112889165E+01 .641991624864E+01 .612382246535E+01 .578920757338E+01
|
|
.541283945045E+01 .499244128513E+01 .452745558137E+01 .402000327212E+01 .347592717750E+01
|
|
.290568293962E+01 .232471254314E+01 .175287923698E+01 .121265262037E+01 .726068853441E+00
|
|
.311004917424E+00 -.221986759020E-01 -.272552983512E+00 -.447872708711E+00 -.562219131797E+00
|
|
-.633640199093E+00 -.687221393057E+00 -.769933069216E+00 -.964040969436E+00 -.127036060788E+01
|
|
-.175911535838E+01 -.252892025480E+01 -.351639595012E+01 -.433602513953E+01 -.453707678942E+01
|
|
-.417898648805E+01 -.365794135620E+01 -.324663198511E+01 -.301058707858E+01
|
|
core charge-density (pseudized)
|
|
.219911892471E-08 .234446396924E-08 .249941521637E-08 .266460756306E-08 .284071786814E-08
|
|
.302846772565E-08 .322862642153E-08 .344201408566E-08 .366950505228E-08 .391203144246E-08
|
|
.417058698338E-08 .444623108007E-08 .474009315614E-08 .505337728152E-08 .538736710601E-08
|
|
.574343111891E-08 .612302825624E-08 .652771387860E-08 .695914614412E-08 .741909280253E-08
|
|
.790943843841E-08 .843219219303E-08 .898949599662E-08 .958363334471E-08 .102170386545E-07
|
|
.108923072397E-07 .116122059445E-07 .123796844803E-07 .131978875121E-07 .140701675435E-07
|
|
.150000986528E-07 .159914911377E-07 .170484071279E-07 .181751772285E-07 .193764182650E-07
|
|
.206570521998E-07 .220223262994E-07 .234778346350E-07 .250295410029E-07 .266838033613E-07
|
|
.284473998809E-07 .303275567176E-07 .323319776216E-07 .344688755020E-07 .367470060786E-07
|
|
.391757037577E-07 .417649198786E-07 .445252634884E-07 .474680448111E-07 .506053215904E-07
|
|
.539499484949E-07 .575156297886E-07 .613169754828E-07 .653695611990E-07 .696899919884E-07
|
|
.742959703692E-07 .792063688607E-07 .844413073116E-07 .900222353387E-07 .959720202143E-07
|
|
.102315040563E-06 .109077286248E-06 .116286464866E-06 .123972115272E-06 .132165728612E-06
|
|
.140900877358E-06 .150213352861E-06 .160141312007E-06 .170725433561E-06 .182009084837E-06
|
|
.194038499399E-06 .206862966490E-06 .220535032993E-06 .235110718735E-06 .250649746020E-06
|
|
.267215784334E-06 .284876711224E-06 .303704890414E-06 .323777468311E-06 .345176690098E-06
|
|
.367990236726E-06 .392311584170E-06 .418240386440E-06 .445882883893E-06 .475352338543E-06
|
|
.506769498132E-06 .540263090877E-06 .575970352914E-06 .614037590602E-06 .654620779992E-06
|
|
.697886205907E-06 .744011143273E-06 .793184583472E-06 .845608008694E-06 .901496217482E-06
|
|
.961078204825E-06 .102459810042E-05 .109231616895E-05 .116450987647E-05 .124147502722E-05
|
|
.132352697571E-05 .141100191873E-05 .150425827285E-05 .160367814300E-05 .170966888799E-05
|
|
.182266478956E-05 .194312883179E-05 .207155459795E-05 .220846829291E-05 .235443089903E-05
|
|
.251004047462E-05 .267593460432E-05 .285279301132E-05 .304134034231E-05 .324234913644E-05
|
|
.345664299048E-05 .368509993313E-05 .392865602238E-05 .418830918057E-05 .446512328286E-05
|
|
.476023251590E-05 .507484602457E-05 .541025286572E-05 .576782728929E-05 .614903436845E-05
|
|
.655543600170E-05 .698869731164E-05 .745059346657E-05 .794301695277E-05 .846798532739E-05
|
|
.902764948358E-05 .962430246169E-05 .102603888428E-04 .109385147625E-04 .116614585870E-04
|
|
.124321822939E-04 .132538436051E-04 .141298089214E-04 .150636671114E-04 .160592442117E-04
|
|
.171206190975E-04 .182521401892E-04 .194584432619E-04 .207444704317E-04 .221154903956E-04
|
|
.235771200088E-04 .251353472865E-04 .267965559251E-04 .285675514427E-04 .304555890457E-04
|
|
.324684033353E-04 .346142399759E-04 .369018894538E-04 .393407230647E-04 .419407312774E-04
|
|
.447125646287E-04 .476675773185E-04 .508178736811E-04 .541763577242E-04 .577567859355E-04
|
|
.615738235736E-04 .656431046730E-04 .699812960057E-04 .746061652622E-04 .795366537279E-04
|
|
.847929537513E-04 .903965913189E-04 .963705140723E-04 .102739185126E-03 .109528683066E-03
|
|
.116766808535E-03 .124483197836E-03 .132709444018E-03 .141479225932E-03 .150828445772E-03
|
|
.160795375680E-03 .171420813973E-03 .182748251658E-03 .194824049880E-03 .207697629031E-03
|
|
.221421670283E-03 .236052330338E-03 .251649470278E-03 .268276899425E-03 .286002635172E-03
|
|
.304899179851E-03 .325043815715E-03 .346518919231E-03 .369412295916E-03 .393817537053E-03
|
|
.419834399698E-03 .447569211473E-03 .477135301745E-03 .508653460882E-03 .542252429379E-03
|
|
.578069418778E-03 .616250666387E-03 .656952025966E-03 .700339596659E-03 .746590392580E-03
|
|
.795893055627E-03 .848448614238E-03 .904471290967E-03 .964189361920E-03 .102784607128E-02
|
|
.109570060433E-02 .116802912256E-02 .124512586469E-02 .132730431756E-02 .141489846122E-02
|
|
.150826409260E-02 .160778023243E-02 .171385062045E-02 .182690530401E-02 .194740232553E-02
|
|
.207582951451E-02 .221270639005E-02 .235858618013E-02 .251405796419E-02 .267974894559E-02
|
|
.285632686126E-02 .304450253551E-02 .324503258582E-02 .345872228804E-02 .368642860920E-02
|
|
.392906341594E-02 .418759686680E-02 .446306099677E-02 .475655350255E-02 .506924173674E-02
|
|
.540236691949E-02 .575724857552E-02 .613528920435E-02 .653797919123E-02 .696690196543E-02
|
|
.742373941204E-02 .791027754234E-02 .842841242662E-02 .898015639197E-02 .956764448554E-02
|
|
.101931412019E-01 .108590474701E-01 .115679078942E-01 .123224182348E-01 .131254331184E-01
|
|
.139799739538E-01 .148892370291E-01 .158566017592E-01 .168856390402E-01 .179801196656E-01
|
|
.191440227421E-01 .203815440349E-01 .216971041596E-01 .230953565187E-01 .245811948685E-01
|
|
.261597603777E-01 .278364480211E-01 .296169121235E-01 .315070708427E-01 .335131093489E-01
|
|
.356414814216E-01 .378989091469E-01 .402923803541E-01 .428291433821E-01 .455166987128E-01
|
|
.483627869516E-01 .513753725683E-01 .545626227454E-01 .579328806034E-01 .614946319915E-01
|
|
.652564649490E-01 .692270208465E-01 .734149361249E-01 .778287734493E-01 .824769409951E-01
|
|
.873675984831E-01 .925085484854E-01 .979071114314E-01 .103569982665E+00 .109503069844E+00
|
|
.115711308924E+00 .122198456984E+00 .128966860154E+00 .136017195031E+00 .143348182104E+00
|
|
.150956269963E+00 .158835289443E+00 .166976077302E+00 .175366069721E+00 .183988866725E+00
|
|
.192823769685E+00 .201845295399E+00 .211022671853E+00 .220319322735E+00 .229692350128E+00
|
|
.239092027560E+00 .248461318826E+00 .257735441691E+00 .266841499767E+00 .275698210501E+00
|
|
.284215762273E+00 .292295838983E+00 .299831856030E+00 .306709457025E+00 .312807325621E+00
|
|
.317998370920E+00 .322151347570E+00 .325132971925E+00 .326810592615E+00 .327055466258E+00
|
|
.325746675421E+00 .322775704436E+00 .318051657523E+00 .311507060569E+00 .303104130800E+00
|
|
.292841325348E+00 .280759888791E+00 .266950010175E+00 .251556072484E+00 .234780334409E+00
|
|
.216884231220E+00 .198186328093E+00 .179055820349E+00 .159900372230E+00 .141147048781E+00
|
|
.123215162799E+00 .106480078802E+00 .912274458344E-01 .775981132590E-01 .655568253069E-01
|
|
.549966245656E-01 .458072780313E-01 .378787142664E-01 .310999620080E-01 .253564175923E-01
|
|
.205293748939E-01 .165012991724E-01 .131628830046E-01 .104161275710E-01
|
|
pseudo wavefunction
|
|
.513302233514E-05 .529993541670E-05 .547227609533E-05 .565022086295E-05 .583395195057E-05
|
|
.602365751487E-05 .621953183095E-05 .642177549123E-05 .663059561090E-05 .684620604003E-05
|
|
.706882758254E-05 .729868822238E-05 .753602335694E-05 .778107603816E-05 .803409722141E-05
|
|
.829534602252E-05 .856508998311E-05 .884360534461E-05 .913117733110E-05 .942810044148E-05
|
|
.973467875098E-05 .100512262226E-04 .103780670287E-04 .107155358829E-04 .110639783828E-04
|
|
.114237513640E-04 .117952232656E-04 .121787745073E-04 .125747978792E-04 .129836989440E-04
|
|
.134058964521E-04 .138418227708E-04 .142919243269E-04 .147566620638E-04 .152365119137E-04
|
|
.157319652849E-04 .162435295652E-04 .167717286413E-04 .173171034354E-04 .178802124592E-04
|
|
.184616323857E-04 .190619586401E-04 .196818060092E-04 .203218092713E-04 .209826238459E-04
|
|
.216649264653E-04 .223694158676E-04 .230968135118E-04 .238478643174E-04 .246233374265E-04
|
|
.254240269921E-04 .262507529909E-04 .271043620634E-04 .279857283809E-04 .288957545403E-04
|
|
.298353724891E-04 .308055444793E-04 .318072640532E-04 .328415570605E-04 .339094827092E-04
|
|
.350121346502E-04 .361506420974E-04 .373261709840E-04 .385399251566E-04 .397931476080E-04
|
|
.410871217504E-04 .424231727294E-04 .438026687814E-04 .452270226346E-04 .466976929559E-04
|
|
.482161858447E-04 .497840563755E-04 .514029101901E-04 .530744051422E-04 .548002529955E-04
|
|
.565822211763E-04 .584221345836E-04 .603218774585E-04 .622833953134E-04 .643086969246E-04
|
|
.663998563899E-04 .685590152521E-04 .707883846930E-04 .730902477974E-04 .754669618915E-04
|
|
.779209609574E-04 .804547581254E-04 .830709482484E-04 .857722105591E-04 .885613114140E-04
|
|
.914411071271E-04 .944145468946E-04 .974846758160E-04 .100654638013E-03 .103927679848E-03
|
|
.107307153253E-03 .110796519158E-03 .114399351039E-03 .118119338577E-03 .121960291437E-03
|
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pseudo wavefunction
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.120101008504E-02 .124005657696E-02 .128037202173E-02 .132199760778E-02 .136497585536E-02
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.140935065907E-02 .145516733173E-02 .150247264957E-02 .155131489880E-02 .160174392360E-02
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.165381117556E-02 .170756976456E-02 .176307451126E-02 .182038200106E-02 .187955063967E-02
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.194064071034E-02 .200371443272E-02 .206883602340E-02 .213607175823E-02 .220549003634E-02
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.227716144595E-02 .235115883206E-02 .242755736592E-02 .250643461637E-02 .258787062310E-02
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.267194797179E-02 .275875187116E-02 .284837023198E-02 .294089374797E-02 .303641597866E-02
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.313503343415E-02 .323684566178E-02 .334195533470E-02 .345046834224E-02 .356249388208E-02
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.367814455426E-02 .379753645670E-02 .392078928244E-02 .404802641827E-02 .417937504477E-02
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.431496623755E-02 .445493506946E-02 .459942071377E-02 .474856654786E-02 .490252025727E-02
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.506143393992E-02 .522546420986E-02 .539477230051E-02 .556952416671E-02 .574989058517E-02
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.593604725273E-02 .612817488188E-02 .632645929267E-02 .653109150034E-02 .674226779774E-02
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.955872207859E-02 .986573363700E-02 .101823412103E-01 .105088173157E-01 .108454392632E-01
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.111924888862E-01 .115502522186E-01 .119190191106E-01 .122990827761E-01 .126907392634E-01
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.130942868396E-01 .135100252775E-01 .139382550342E-01 .143792763079E-01 .148333879569E-01
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.153008862657E-01 .157820635392E-01 .162772065025E-01 .167865944852E-01 .173104973625E-01
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.178491732228E-01 .184028657304E-01 .189718011441E-01 .195561849506E-01 .201561980652E-01
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.207719925456E-01 .214036867605E-01 .220513599432E-01 .227150460561E-01 .233947268781E-01
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.240903242198E-01 .248016911557E-01 .255286021516E-01 .262707419464E-01 .270276930333E-01
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.277989215626E-01 .285837614662E-01 .293813965807E-01 .301908405142E-01 .310109139731E-01
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.318402192271E-01 .326771113530E-01 .335196658524E-01 .343656421883E-01 .352124427347E-01
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.401071465055E-01 .408456681011E-01 .415444231168E-01 .421946579250E-01 .427864374295E-01
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.433084991578E-01 .437480906513E-01 .440907886109E-01 .443202982335E-01 .444182311756E-01
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.443638606437E-01 .441338522358E-01 .437019693757E-01 .430387525121E-01 .421111717302E-01
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.408822530805E-01 .393106798090E-01 .373503708267E-01 .349500402368E-01 .320527436085E-01
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-.557949799784E-01 -.716636137428E-01 -.894170375981E-01 -.109201430795E+00 -.131160690393E+00
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-.155432594375E+00 -.182144130594E+00 -.211405936873E+00 -.243305829055E+00 -.277901440162E+00
|
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-.315212058076E+00 -.355209834040E+00 -.397810641820E+00 -.442860295812E+00
|
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ae wavefunction
|
|
.241425048433E-04 .249272555279E-04 .257375110445E-04 .265741000909E-04 .274378782757E-04
|
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.283297289911E-04 .292505643138E-04 .302013259357E-04 .311829861240E-04 .321965487128E-04
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.867754538283E-04 .895951295823E-04 .925063831184E-04 .955121857573E-04 .986156050317E-04
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.101819807788E-03 .105128063390E-03 .108543747019E-03 .112070343086E-03 .115711448751E-03
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.119470777549E-03 .123352163142E-03 .127359563179E-03 .131497063289E-03 .135768881193E-03
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.164474397369E-03 .169816558485E-03 .175332073486E-03 .181026557112E-03 .186905805254E-03
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.365583294896E-03 .377444479872E-03 .389689700985E-03 .402331339879E-03 .415382173926E-03
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.692014069368E-03 .714425994579E-03 .737560912755E-03 .761441958865E-03 .786092995718E-03
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.811538636039E-03 .837804265149E-03 .864916064283E-03 .892901034537E-03 .921787021478E-03
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.951602740412E-03 .982377802340E-03 .101414274060E-02 .104692903821E-02 .108076915595E-02
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|
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.153291535707E-02 .158233075095E-02 .163332507867E-02 .168594786519E-02 .174025012759E-02
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.179628441597E-02 .185410485511E-02 .191376718702E-02 .197532881428E-02 .203884884425E-02
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.210438813401E-02 .217200933616E-02 .224177694540E-02 .231375734579E-02 .238801885889E-02
|
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.246463179245E-02 .254366848991E-02 .262520338049E-02 .270931302990E-02 .279607619161E-02
|
|
.288557385865E-02 .297788931589E-02 .307310819269E-02 .317131851590E-02 .327261076317E-02
|
|
.337707791637E-02 .348481551517E-02 .359592171061E-02 .371049731858E-02 .382864587301E-02
|
|
.395047367885E-02 .407608986449E-02 .420560643354E-02 .433913831593E-02 .447680341800E-02
|
|
.461872267142E-02 .476502008091E-02 .491582277029E-02 .507126102684E-02 .523146834363E-02
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.539658145955E-02 .556674039682E-02 .574208849563E-02 .592277244558E-02 .610894231365E-02
|
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.630075156819E-02 .649835709874E-02 .670191923112E-02 .691160173730E-02 .712757183984E-02
|
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.735000021007E-02 .757906095973E-02 .781493162543E-02 .805779314532E-02 .830782982738E-02
|
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.856522930863E-02 .883018250466E-02 .910288354866E-02 .938352971919E-02 .967232135600E-02
|
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.996946176287E-02 .102751570968E-01 .105896162422E-01 .109130506702E-01 .112456742801E-01
|
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.115877032246E-01 .119393557144E-01 .123008518051E-01 .126724131608E-01 .130542627970E-01
|
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.134466247992E-01 .138497240168E-01 .142637857308E-01 .146890352946E-01 .151256977446E-01
|
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.155739973820E-01 .160341573220E-01 .165063990103E-01 .169909417046E-01 .174880019206E-01
|
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.179977928404E-01 .185205236821E-01 .190563990289E-01 .196056181169E-01 .201683740804E-01
|
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.207448531523E-01 .213352338199E-01 .219396859345E-01 .225583697733E-01 .231914350540E-01
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.238390199004E-01 .245012497594E-01 .251782362682E-01 .258700760733E-01 .265768495995E-01
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.272986197720E-01 .280354306901E-01 .287873062556E-01 .295542487572E-01 .303362374120E-01
|
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.311332268695E-01 .319451456778E-01 .327718947188E-01 .336133456159E-01 .344693391183E-01
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.353396834699E-01 .362241527673E-01 .371224853157E-01 .380343819912E-01 .389595046170E-01
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.398974743659E-01 .408478701980E-01 .418102273473E-01 .427840358694E-01 .437687392637E-01
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.447637331865E-01 .457683642690E-01 .467819290587E-01 .478036730999E-01 .488327901727E-01
|
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.498684217092E-01 .509096564055E-01 .519555300490E-01 .530050255813E-01 .540570734154E-01
|
|
.551105520254E-01 .561642888279E-01 .572170613701E-01 .582675988405E-01 .593145839142E-01
|
|
.603566549415E-01 .613924084875E-01 .624204022217E-01 .634391581565E-01 .644471662224E-01
|
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.654428881639E-01 .664247617312E-01 .673912051309E-01 .683406216920E-01 .692714046877E-01
|
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.701819422419E-01 .710706222322E-01 .719358370856E-01 .727759883426E-01 .735894908456E-01
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.743747763833E-01 .751302965985E-01 .758545249384E-01 .765459573983E-01 .772031117756E-01
|
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.778245251172E-01 .784087490088E-01 .789543423114E-01 .794598609126E-01 .799238440146E-01
|
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.803447964355E-01 .807211663541E-01 .810513178779E-01 .813334977646E-01 .815657955770E-01
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.817460964997E-01 .818720259955E-01 .819408854312E-01 .819495777561E-01 .818945222727E-01
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.817715575044E-01 .815758311299E-01 .813016759379E-01 .809424707409E-01 .804904851957E-01
|
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.799367074976E-01 .792706539685E-01 .784801596317E-01 .775511489917E-01 .764673864011E-01
|
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.752102056406E-01 .737582186575E-01 .720870038458E-01 .701687748191E-01 .679720313706E-01
|
|
.654611952511E-01 .625962345626E-01 .593322819794E-01 .556192536722E-01 .514014777199E-01
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|
.466173429018E-01 .411989810276E-01 .350719983160E-01 .281552737374E-01 .203608447057E-01
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.115939031528E-01 .175292809341E-02 -.927001535083E-02 -.215887755934E-01 -.353223725051E-01
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-.505939698807E-01 -.675295263167E-01 -.862561289298E-01 -.106900132311E+00 -.129585481625E+00
|
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-.154432988280E+00 -.181561488535E+00 -.211090523890E+00 -.243139584880E+00 -.277813242673E+00
|
|
-.315169412567E+00 -.355194395044E+00 -.397805029331E+00 -.442860295812E+00
|
|
pseudo wavefunction
|
|
.150810069090E-08 .160777468307E-08 .171403636847E-08 .182732114354E-08 .194809318113E-08
|
|
.207684733238E-08 .221411115431E-08 .236044707149E-08 .251645468044E-08 .268277320646E-08
|
|
.286008412281E-08 .304911394291E-08 .325063719723E-08 .346547960680E-08 .369452146653E-08
|
|
.393870125215E-08 .419901946547E-08 .447654273389E-08 .477240818076E-08 .508782808465E-08
|
|
.542409484652E-08 .578258628521E-08 .616477128290E-08 .657221580372E-08 .700658931015E-08
|
|
.746967160340E-08 .796336011606E-08 .848967768654E-08 .905078084751E-08 .964896866207E-08
|
|
.102866921439E-07 .109665643000E-07 .116913708374E-07 .124640815770E-07 .132878626223E-07
|
|
.141660893325E-07 .151023601518E-07 .161005113548E-07 .171646327642E-07 .182990845091E-07
|
|
.195085148900E-07 .207978794246E-07 .221724611527E-07 .236378922828E-07 .252001772696E-07
|
|
.268657174166E-07 .286413371047E-07 .305343117545E-07 .325523976365E-07 .347038636518E-07
|
|
.369975252128E-07 .394427803636E-07 .420496482877E-07 .448288103601E-07 .477916539136E-07
|
|
.509503188969E-07 .543177476171E-07 .579077377690E-07 .617349989702E-07 .658152130319E-07
|
|
.701650982137E-07 .748024777247E-07 .797463527526E-07 .850169803187E-07 .906359562790E-07
|
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.966263038112E-07 .103012567750E-06 .109820915155E-06 .117079242530E-06 .124817290127E-06
|
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.133066763797E-06 .141861464912E-06 .151237428850E-06 .161233072659E-06 .171889352455E-06
|
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.183249931245E-06 .195361357824E-06 .208273257509E-06 .222038535469E-06 .236713593501E-06
|
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.252358561131E-06 .269037541983E-06 .286818876442E-06 .305775421670E-06 .325984850127E-06
|
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.347529967826E-06 .370499053626E-06 .394986220937E-06 .421091803345E-06 .448922765712E-06
|
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.478593142458E-06 .510224504796E-06 .543946458863E-06 .579897176760E-06 .618223962698E-06
|
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.659083856556E-06 .702644277337E-06 .749083709140E-06 .798592432482E-06 .851373303943E-06
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.907642587344E-06 .967630839864E-06 .103158385671E-05 .109976367823E-05 .117244966359E-05
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|
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.172132625001E-05 .183509274714E-05 .195637833351E-05 .208567996222E-05 .222352743096E-05
|
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.237048555277E-05 .252715647028E-05 .269418212284E-05 .287224687677E-05 .306208032940E-05
|
|
.326446029841E-05 .348021600884E-05 .371023149056E-05 .395544920044E-05 .421687388384E-05
|
|
.449557669124E-05 .479269956705E-05 .510945992841E-05 .544715565319E-05 .580717039765E-05
|
|
.619097926559E-05 .660015485205E-05 .703637368653E-05 .750142310194E-05 .799720855757E-05
|
|
.852576144594E-05 .908924741561E-05 .968997524399E-05 .103304062965E-04 .110131646110E-04
|
|
.117410476481E-04 .125170377528E-04 .133443143726E-04 .142262670837E-04 .151665094773E-04
|
|
.161688939647E-04 .172375275590E-04 .183767887015E-04 .195913451983E-04 .208861733433E-04
|
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.222665783042E-04 .237382158557E-04 .253071155486E-04 .269797054095E-04 .287628382734E-04
|
|
.306638198546E-04 .326904386740E-04 .348509979615E-04 .371543496683E-04 .396099307243E-04
|
|
.422278016921E-04 .450186879731E-04 .479940237372E-04 .511659987529E-04 .545476083114E-04
|
|
.581527064479E-04 .619960626781E-04 .660934224821E-04 .704615717822E-04 .751184056790E-04
|
|
.800830017268E-04 .853756980463E-04 .910181765963E-04 .970335519418E-04 .103446465883E-03
|
|
.110283188331E-03 .117571724843E-03 .125341931250E-03 .133625635859E-03 .142456769710E-03
|
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.151871505430E-03 .161908405251E-03 .172608578792E-03 .184015851242E-03 .196176942643E-03
|
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.209141658988E-03 .222963095924E-03 .237697855878E-03 .253406279498E-03 .270152692341E-03
|
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.288005667814E-03 .307038307441E-03 .327328539577E-03 .348959437797E-03 .372019560234E-03
|
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.396603311261E-03 .422811326945E-03 .450750885871E-03 .480536346963E-03 .512289616080E-03
|
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|
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|
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.103554176440E-02 .110395287177E-02 .117688129278E-02 .125462502244E-02 .133750167381E-02
|
|
.142584976416E-02 .152003008461E-02 .162042715867E-02 .172745079536E-02 .184153774286E-02
|
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.196315344903E-02 .209279393569E-02 .223098779353E-02 .237829830549E-02 .253532570649E-02
|
|
.270270958791E-02 .288113145597E-02 .307131745331E-02 .327404125383E-02 .349012714133E-02
|
|
.372045328318E-02 .396595521050E-02 .422762951754E-02 .450653779289E-02 .480381079645E-02
|
|
.512065289632E-02 .545834678064E-02 .581825846011E-02 .620184257758E-02 .661064804185E-02
|
|
.704632400350E-02 .751062619118E-02 .800542362776E-02 .853270574600E-02 .909458992426E-02
|
|
.969332946334E-02 .103313220259E-01 .110111185604E-01 .117354327318E-01 .125071508817E-01
|
|
.133293425397E-01 .142052715088E-01 .151384075473E-01 .161324386667E-01 .171912840679E-01
|
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.183191077337E-01 .195203326944E-01 .207996559831E-01 .221620642912E-01 .236128503349E-01
|
|
.251576299350E-01 .268023598124E-01 .285533560911E-01 .304173134957E-01 .324013252230E-01
|
|
.345129034543E-01 .367600004680E-01 .391510302946E-01 .416948908454E-01 .444009864253E-01
|
|
.472792505229E-01 .503401687472E-01 .535948017561E-01 .570548079915E-01 .607324660048E-01
|
|
.646406961201E-01 .687930811422E-01 .732038857703E-01 .778880743316E-01 .828613263903E-01
|
|
.881400497314E-01 .937413901515E-01 .996832374185E-01 .105984226687E+00 .112663734577E+00
|
|
.119741869029E+00 .127239451986E+00 .135177993813E+00 .143579658343E+00 .152467217267E+00
|
|
.161863992571E+00 .171793785600E+00 .182280791266E+00 .193349495891E+00 .205024557121E+00
|
|
.217330664370E+00 .230292378286E+00 .243933947850E+00 .258279103864E+00 .273350827835E+00
|
|
.289171095617E+00 .305760595624E+00 .323138422010E+00 .341321744017E+00 .360325453578E+00
|
|
.380161794453E+00 .400839977543E+00 .422365788639E+00 .444741196777E+00 .467963973489E+00
|
|
.492027335674E+00 .516919627410E+00 .542624058829E+00 .569118523050E+00 .596375514951E+00
|
|
.624362178096E+00 .653040508144E+00 .682367742203E+00 .712296963362E+00 .742777947517E+00
|
|
.773758274894E+00 .805184720483E+00 .837004925036E+00 .869169330244E+00 .901633336995E+00
|
|
.934359613161E+00 .967320436029E+00 .100049990347E+01 .103389578703E+01 .106752072960E+01
|
|
.110140241202E+01 .113558223001E+01 .117011194076E+01 .120504766593E+01 .124044058579E+01
|
|
.127632364491E+01 .131269363203E+01 .134948812161E+01 .138655919216E+01
|
|
ae wavefunction
|
|
.474144406783E-08 .506985340286E-08 .541575132233E-08 .578031972443E-08 .616480878721E-08
|
|
.657054163659E-08 .699891930664E-08 .745142600451E-08 .792963470580E-08 .843521310050E-08
|
|
.896992991191E-08 .953566161847E-08 .101343995967E-07 .107682577284E-07 .114394804843E-07
|
|
.121504515358E-07 .129037029083E-07 .137019247405E-07 .145479756528E-07 .154448938278E-07
|
|
.163959086988E-07 .174044536378E-07 .184741790988E-07 .196089670056E-07 .208129457877E-07
|
|
.220905065702E-07 .234463203072E-07 .248853561032E-07 .264129007330E-07 .280345793667E-07
|
|
.297563777954E-07 .315846658484E-07 .335262227424E-07 .355882636614E-07 .377784683997E-07
|
|
.401050117229E-07 .425765958073E-07 .452024846808E-07 .479925411257E-07 .509572657856E-07
|
|
.541078390158E-07 .574561654004E-07 .610149211498E-07 .647976047704E-07 .688185908872E-07
|
|
.730931877234E-07 .776376982947E-07 .824694856848E-07 .876070425585E-07 .930700652763E-07
|
|
.988795328859E-07 .105057791310E-06 .111628643045E-06 .118617442811E-06 .126051199462E-06
|
|
.133958684567E-06 .142370548303E-06 .151319442688E-06 .160840153175E-06 .170969738869E-06
|
|
.181747681881E-06 .193216046408E-06 .205419648799E-06 .218406238005E-06 .232226688808E-06
|
|
.246935206820E-06 .262589548000E-06 .279251251619E-06 .296985889375E-06 .315863330384E-06
|
|
.335958023832E-06 .357349300293E-06 .380121692594E-06 .404365278232E-06 .430176043840E-06
|
|
.457656274142E-06 .486914966006E-06 .518068270226E-06 .551239961991E-06 .586561942570E-06
|
|
.624174773862E-06 .664228248241E-06 .706881995725E-06 .752306131298E-06 .800681944681E-06
|
|
.852202635532E-06 .907074096936E-06 .965515750589E-06 .102776143670E-05 .109406036261E-05
|
|
.116467811364E-05 .123989773049E-05 .132002085746E-05 .140536896604E-05 .149628465918E-05
|
|
.159313306096E-05 .169630329773E-05 .180621007674E-05 .192329536798E-05 .204803019711E-05
|
|
.218091655564E-05 .232248943678E-05 .247331900484E-05 .263401290722E-05 .280521873775E-05
|
|
.298762666209E-05 .318197221510E-05 .338903928177E-05 .360966327357E-05 .384473451313E-05
|
|
.409520184071E-05 .436207645702E-05 .464643601774E-05 .494942899643E-05 .527227933274E-05
|
|
.561629138536E-05 .598285520870E-05 .637345217511E-05 .678966096458E-05 .723316394621E-05
|
|
.770575397677E-05 .820934164341E-05 .874596297957E-05 .931778768449E-05 .992712787948E-05
|
|
.105764474352E-04 .112683719074E-04 .120056991204E-04 .127914104402E-04 .136286827816E-04
|
|
.145209013976E-04 .154716735000E-04 .164848427674E-04 .175645047951E-04 .187150235488E-04
|
|
.199410488879E-04 .212475352246E-04 .226397613947E-04 .241233518151E-04 .257042990132E-04
|
|
.273889876139E-04 .291842198792E-04 .310972428984E-04 .331357775355E-04 .353080492451E-04
|
|
.376228208762E-04 .400894275907E-04 .427178140305E-04 .455185738763E-04 .485029919504E-04
|
|
.516830890234E-04 .550716694964E-04 .586823721406E-04 .625297240862E-04 .666291982665E-04
|
|
.709972745320E-04 .756515046676E-04 .806105815553E-04 .858944127412E-04 .915241986838E-04
|
|
.975225159727E-04 .103913405828E-03 .110722468205E-03 .117976961858E-03 .125705910720E-03
|
|
.133940216999E-03 .142712781389E-03 .152058630855E-03 .162015054420E-03 .172621747481E-03
|
|
.183920965137E-03 .195957685097E-03 .208779780743E-03 .222438204946E-03 .236987185298E-03
|
|
.252484431429E-03 .268991355140E-03 .286573304093E-03 .305299809890E-03 .325244851352E-03
|
|
.346487133920E-03 .369110386095E-03 .393203673926E-03 .418861734571E-03 .446185330045E-03
|
|
.475281622290E-03 .506264570802E-03 .539255354073E-03 .574382816198E-03 .611783940048E-03
|
|
.651604348484E-03 .693998835162E-03 .739131926544E-03 .787178476819E-03 .838324297496E-03
|
|
.892766823535E-03 .950715817954E-03 .101239411692E-02 .107803841743E-02 .114790010986E-02
|
|
.122224615746E-02 .130136002546E-02 .138554266199E-02 .147511353356E-02 .157041171758E-02
|
|
.167179705489E-02 .177965136484E-02 .189437972614E-02 .201641182627E-02 .214620338263E-02
|
|
.228423763858E-02 .243102693768E-02 .258711437936E-02 .275307555945E-02 .292952039902E-02
|
|
.311709506503E-02 .331648398625E-02 .352841196812E-02 .375364641003E-02 .399299962861E-02
|
|
.424733129063E-02 .451755095898E-02 .480462075526E-02 .510955814226E-02 .543343882975E-02
|
|
.577739980668E-02 .614264250278E-02 .653043608243E-02 .694212087335E-02 .737911193249E-02
|
|
.784290275118E-02 .833506910116E-02 .885727302291E-02 .941126695715E-02 .999889801985E-02
|
|
.106221124208E-01 .112829600246E-01 .119835990537E-01 .127263009300E-01 .135134552534E-01
|
|
.143475749131E-01 .152313013271E-01 .161674098047E-01 .171588150250E-01 .182085766240E-01
|
|
.193199048814E-01 .204961664974E-01 .217408904475E-01 .230577739031E-01 .244506882032E-01
|
|
.259236848622E-01 .274810015961E-01 .291270683481E-01 .308665132932E-01 .327041687996E-01
|
|
.346450773224E-01 .366944972042E-01 .388579083543E-01 .411410177757E-01 .435497649108E-01
|
|
.460903267684E-01 .487691227990E-01 .515928194779E-01 .545683345575E-01 .577028409455E-01
|
|
.610037701633E-01 .644788153390E-01 .681359336836E-01 .719833483993E-01 .760295499644E-01
|
|
.802832967375E-01 .847536148213E-01 .894497971225E-01 .943814015418E-01 .995582482273E-01
|
|
.104990415818E+00 .110688236605E+00 .116662290534E+00 .122923397972E+00 .129482611162E+00
|
|
.136351204268E+00 .143540661968E+00 .151062666468E+00 .158929082910E+00 .167151943062E+00
|
|
.175743427265E+00 .184715844554E+00 .194081610937E+00 .203853225800E+00 .214043246447E+00
|
|
.224664260803E+00 .235728858334E+00 .247249599290E+00 .259238982395E+00 .271709411171E+00
|
|
.284673159098E+00 .298142333865E+00 .312128840978E+00 .326644347001E+00 .341700242677E+00
|
|
.357307606097E+00 .373477165975E+00 .390219264876E+00 .407543821956E+00 .425460294384E+00
|
|
.443977636131E+00 .463104252230E+00 .482847945939E+00 .503215855638E+00 .524214377695E+00
|
|
.545849071207E+00 .568124540542E+00 .591044292134E+00 .614610563211E+00 .638824122019E+00
|
|
.663684041700E+00 .689187452915E+00 .715329283067E+00 .742101991784E+00 .769495312006E+00
|
|
.797496002658E+00 .826087611754E+00 .855250238953E+00 .884960278595E+00 .915190130643E+00
|
|
.945907916680E+00 .977077391064E+00 .100865860194E+01 .104061057781E+01 .107289842090E+01
|
|
.110550804064E+01 .113846991326E+01 .117188365419E+01 .120591486961E+01 .124072521428E+01
|
|
.127635545327E+01 .131268071596E+01 .134948681218E+01 .138655919216E+01
|
|
End of Dataset
|
|
PAW_PBE Ge 05Jan2001
|
|
4.00000000000000000
|
|
parameters from PSCTR are:
|
|
VRHFIN =Ge: s2p2
|
|
LEXCH = PE
|
|
EATOM = 104.9960 eV, 7.7170 Ry
|
|
|
|
TITEL = PAW_PBE Ge 05Jan2001
|
|
LULTRA = F use ultrasoft PP ?
|
|
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
|
|
RPACOR = 2.170 partial core radius
|
|
POMASS = 72.610; ZVAL = 4.000 mass and valenz
|
|
RCORE = 2.300 outmost cutoff radius
|
|
RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A)
|
|
ENMAX = 173.807; ENMIN = 130.355 eV
|
|
ICORE = 3 local potential
|
|
LCOR = T correct aug charges
|
|
LPAW = T paw PP
|
|
EAUG = 385.843
|
|
DEXC = -.138
|
|
RMAX = 3.497 core radius for proj-oper
|
|
RAUG = 1.300 factor for augmentation sphere
|
|
RDEP = 2.318 radius for radial grids
|
|
QCUT = -3.574; QGAM = 7.148 optimization parameters
|
|
|
|
Description
|
|
l E TYP RCUT TYP RCUT
|
|
0 .000 23 2.300
|
|
0 .000 23 2.300
|
|
1 .000 23 2.300
|
|
1 .000 23 2.300
|
|
2 .000 23 2.300
|
|
3 -.100 7 2.300
|
|
Error from kinetic energy argument (eV)
|
|
NDATA = 100
|
|
STEP = 20.000 1.050
|
|
12.7 11.4 10.8 9.72 9.20 8.22 7.33 6.92
|
|
6.15 5.45 5.13 4.54 4.01 3.54 3.12 2.74
|
|
2.41 2.12 1.86 1.52 1.34 1.17 .958 .838
|
|
.733 .600 .490 .429 .350 .286 .233 .190
|
|
.155 .126 .103 .833E-01 .628E-01 .506E-01 .378E-01 .302E-01
|
|
.223E-01 .163E-01 .118E-01 .851E-02 .611E-02 .441E-02 .323E-02 .230E-02
|
|
.186E-02 .155E-02 .140E-02 .134E-02 .128E-02 .123E-02 .113E-02 .102E-02
|
|
.897E-03 .745E-03 .605E-03 .489E-03 .403E-03 .346E-03 .311E-03 .287E-03
|
|
.272E-03 .253E-03 .228E-03 .199E-03 .165E-03 .139E-03 .118E-03 .104E-03
|
|
.959E-04 .892E-04 .809E-04 .720E-04 .614E-04 .521E-04 .448E-04 .406E-04
|
|
.373E-04 .340E-04 .300E-04 .255E-04 .219E-04 .195E-04 .179E-04 .161E-04
|
|
.141E-04 .121E-04 .105E-04 .961E-05 .866E-05 .765E-05 .657E-05 .579E-05
|
|
.523E-05 .472E-05 .407E-05 .357E-05
|
|
END of PSCTR-controll parameters
|
|
local part
|
|
81.2582175088937078
|
|
.47783069E+02 .47786718E+02 .47789012E+02 .47792795E+02 .47798006E+02
|
|
.47804555E+02 .47812324E+02 .47821161E+02 .47830878E+02 .47841252E+02
|
|
.47852022E+02 .47862894E+02 .47873538E+02 .47883590E+02 .47892663E+02
|
|
.47900342E+02 .47906190E+02 .47909754E+02 .47910565E+02 .47908140E+02
|
|
.47901984E+02 .47891593E+02 .47876453E+02 .47856039E+02 .47829820E+02
|
|
.47797260E+02 .47757816E+02 .47710941E+02 .47656090E+02 .47592719E+02
|
|
.47520284E+02 .47438253E+02 .47346098E+02 .47243301E+02 .47129359E+02
|
|
.47003780E+02 .46866087E+02 .46715821E+02 .46552538E+02 .46375817E+02
|
|
.46185256E+02 .45980476E+02 .45761125E+02 .45526875E+02 .45277428E+02
|
|
.45012514E+02 .44731897E+02 .44435372E+02 .44122768E+02 .43793951E+02
|
|
.43448820E+02 .43087315E+02 .42709409E+02 .42315120E+02 .41904501E+02
|
|
.41477648E+02 .41034699E+02 .40575831E+02 .40101268E+02 .39611273E+02
|
|
.39106152E+02 .38586256E+02 .38051977E+02 .37503746E+02 .36942039E+02
|
|
.36367371E+02 .35780295E+02 .35181404E+02 .34571328E+02 .33950733E+02
|
|
.33320320E+02 .32680820E+02 .32032999E+02 .31377650E+02 .30715592E+02
|
|
.30047669E+02 .29374747E+02 .28697711E+02 .28017462E+02 .27334915E+02
|
|
.26650995E+02 .25966636E+02 .25282777E+02 .24600359E+02 .23920319E+02
|
|
.23243593E+02 .22571108E+02 .21903780E+02 .21242510E+02 .20588184E+02
|
|
.19941666E+02 .19303797E+02 .18675392E+02 .18057236E+02 .17450084E+02
|
|
.16854656E+02 .16271633E+02 .15701662E+02 .15145343E+02 .14603237E+02
|
|
.14075858E+02 .13563675E+02 .13067108E+02 .12586527E+02 .12122252E+02
|
|
.11674555E+02 .11243652E+02 .10829712E+02 .10432848E+02 .10053124E+02
|
|
.96905541E+01 .93450991E+01 .90166720E+01 .87051369E+01 .84103103E+01
|
|
.81319634E+01 .78698227E+01 .76235728E+01 .73928577E+01 .71772838E+01
|
|
.69764216E+01 .67898083E+01 .66169508E+01 .64573282E+01 .63103943E+01
|
|
.61755811E+01 .60523010E+01 .59399503E+01 .58379119E+01 .57455585E+01
|
|
.56622555E+01 .55873639E+01 .55202438E+01 .54602566E+01 .54067683E+01
|
|
.53591522E+01 .53167914E+01 .52790815E+01 .52454331E+01 .52152736E+01
|
|
.51880499E+01 .51632300E+01 .51403051E+01 .51187909E+01 .50982297E+01
|
|
.50781909E+01 .50582730E+01 .50381039E+01 .50173419E+01 .49956762E+01
|
|
.49728275E+01 .49485478E+01 .49226204E+01 .48948601E+01 .48651123E+01
|
|
.48332529E+01 .47991876E+01 .47628506E+01 .47242043E+01 .46832376E+01
|
|
.46399650E+01 .45944252E+01 .45466797E+01 .44968110E+01 .44449210E+01
|
|
.43911296E+01 .43355726E+01 .42784001E+01 .42197747E+01 .41598693E+01
|
|
.40988658E+01 .40369531E+01 .39743252E+01 .39111794E+01 .38477146E+01
|
|
.37841300E+01 .37206227E+01 .36573869E+01 .35946121E+01 .35324814E+01
|
|
.34711709E+01 .34108481E+01 .33516707E+01 .32937861E+01 .32373301E+01
|
|
.31824265E+01 .31291864E+01 .30777076E+01 .30280742E+01 .29803567E+01
|
|
.29346114E+01 .28908804E+01 .28491921E+01 .28095609E+01 .27719878E+01
|
|
.27364607E+01 .27029548E+01 .26714332E+01 .26418479E+01 .26141400E+01
|
|
.25882405E+01 .25640718E+01 .25415475E+01 .25205744E+01 .25010526E+01
|
|
.24828768E+01 .24659375E+01 .24501215E+01 .24353133E+01 .24213958E+01
|
|
.24082515E+01 .23957634E+01 .23838157E+01 .23722949E+01 .23610905E+01
|
|
.23500957E+01 .23392084E+01 .23283314E+01 .23173734E+01 .23062493E+01
|
|
.22948811E+01 .22831975E+01 .22711349E+01 .22586378E+01 .22456581E+01
|
|
.22321562E+01 .22181005E+01 .22034675E+01 .21882417E+01 .21724155E+01
|
|
.21559889E+01 .21389693E+01 .21213711E+01 .21032153E+01 .20845293E+01
|
|
.20653463E+01 .20457048E+01 .20256481E+01 .20052237E+01 .19844828E+01
|
|
.19634798E+01 .19422714E+01 .19209162E+01 .18994743E+01 .18780062E+01
|
|
.18565727E+01 .18352341E+01 .18140497E+01 .17930773E+01 .17723727E+01
|
|
.17519893E+01 .17319774E+01 .17123844E+01 .16932537E+01 .16746249E+01
|
|
.16565335E+01 .16390102E+01 .16220814E+01 .16057686E+01 .15900886E+01
|
|
.15750530E+01 .15606690E+01 .15469387E+01 .15338594E+01 .15214240E+01
|
|
.15096210E+01 .14984343E+01 .14878443E+01 .14778272E+01 .14683559E+01
|
|
.14594004E+01 .14509274E+01 .14429016E+01 .14352854E+01 .14280396E+01
|
|
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.11153451E+00 .11131647E+00 .11109116E+00 .11085863E+00 .11061904E+00
|
|
gradient corrections used for XC
|
|
5
|
|
core charge-density (partial)
|
|
.15685773E+01 .15677073E+01 .15651001E+01 .15607646E+01 .15547153E+01
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|
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|
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.28179311E+00 .26358782E+00 .24614506E+00 .22945878E+00 .21352113E+00
|
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.19832256E+00 .18385196E+00 .17009678E+00 .15704318E+00 .14467611E+00
|
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.13297945E+00 .12193614E+00 .11152826E+00 .10173719E+00 .92543640E-01
|
|
.83927842E-01 .75869582E-01 .68348323E-01 .61343292E-01 .54833559E-01
|
|
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|
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|
|
.99968610E-02 .78389438E-02 .59207792E-02 .42256906E-02 .27375864E-02
|
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|
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-.26683701E-02 -.31063994E-02 -.34438259E-02 -.36911117E-02 -.38581030E-02
|
|
-.39540396E-02 -.39875667E-02 -.39667486E-02 -.38990826E-02 -.37915157E-02
|
|
-.36504612E-02 -.34818168E-02 -.32909833E-02 -.30828844E-02 -.28619868E-02
|
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-.26323201E-02 -.23974984E-02 -.21607411E-02 -.19248936E-02 -.16924494E-02
|
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-.14655702E-02 -.12461077E-02 -.10356234E-02 -.83540985E-03 -.64650981E-03
|
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-.46973625E-03 -.30569113E-03 -.15478391E-03 -.17249306E-04 .10683547E-03
|
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.21753423E-03 .31503601E-03 .39964001E-03 .47174124E-03 .53181700E-03
|
|
.58041402E-03 .61813653E-03 .64563494E-03 .66359540E-03 .67273012E-03
|
|
.67376838E-03 .66744835E-03 .65450963E-03 .63568648E-03 .61170176E-03
|
|
.58326150E-03 .55105019E-03 .51572663E-03 .47792037E-03 .43822876E-03
|
|
.39721448E-03 .35540362E-03 .31328423E-03 .27130523E-03 .22987590E-03
|
|
.18936556E-03 .15010375E-03 .11238064E-03 .76447767E-04 .42519014E-04
|
|
.10771842E-04 -.18651302E-04 -.45641395E-04 -.70121088E-04 -.92042855E-04
|
|
-.11138702E-03 -.12815973E-03 -.14239085E-03 -.15413186E-03 -.16345370E-03
|
|
-.17044463E-03 -.17520813E-03 -.17786081E-03 -.17853039E-03 -.17735369E-03
|
|
-.17447478E-03 -.17004312E-03 -.16421187E-03 -.15713620E-03 -.14897180E-03
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atomic pseudo charge-density
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16.2516435017787408 T
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Non local Part
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Real Space Part
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Non local Part
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1 2 1.85071517865685187
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1.50868958766665395 -0.123825439431996351 -0.123825439431996351 0.165003020604274561E-01
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Reciprocal Space Part
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Real Space Part
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Reciprocal Space Part
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Real Space Part
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Non local Part
|
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2 1 1.85071517865685187
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Reciprocal Space Part
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Real Space Part
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|
|
PAW radial sets
|
|
381 1.16312420885062529
|
|
(5E20.12)
|
|
augmentation charges (non sperical)
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-.305215704337E+00 -.157422414096E-01 -.123930936658E+00 -.111702344971E-01 -.673225895677E-01
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|
|
-.673225895677E-01 -.178454557119E-02 -.221513036680E-01 -.234222373772E-02 .760882590691E-01
|
|
uccopancies in atom
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|
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grid
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aepotential
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.469829617801E+03 .462379590791E+03 .454883177212E+03 .447341311485E+03 .439755179188E+03
|
|
.432126232376E+03 .424456205824E+03 .416747134128E+03 .409001369556E+03 .401221600474E+03
|
|
.393410870074E+03 .385572595057E+03 .377710583775E+03 .369829053198E+03 .361932643880E+03
|
|
.354026431900E+03 .346115936528E+03 .338207122096E+03 .330306392327E+03 .322420575124E+03
|
|
.314556895644E+03 .306722935408E+03 .298926575264E+03 .291175920408E+03 .283479206355E+03
|
|
.275844686040E+03 .268280500168E+03 .260794535797E+03 .253394282006E+03 .246086696634E+03
|
|
.238878104242E+03 .231774152617E+03 .224779862233E+03 .217899809016E+03 .211138482845E+03
|
|
.204500859275E+03 .197993205480E+03 .191624108995E+03 .185405666314E+03 .179354702205E+03
|
|
.173493788837E+03 .167851840452E+03 .162463896227E+03 .157369881495E+03 .152612197802E+03
|
|
.148232219322E+03 .144266051550E+03 .140740127495E+03 .137667327753E+03 .135044257176E+03
|
|
.132850114127E+03 .131047325650E+03 .129583876044E+03 .128397060272E+03 .127418221710E+03
|
|
.126577860650E+03 .125810371197E+03 .125057689878E+03 .124271391743E+03 .123413184773E+03
|
|
.122454150319E+03 .121373286430E+03 .120155885724E+03 .118792098754E+03 .117275821843E+03
|
|
.115603894539E+03 .113775522718E+03 .111791839842E+03 .109655546683E+03 .107370601446E+03
|
|
.104941954105E+03 .102375328522E+03 .996770568805E+02 .968539678352E+02 .939133257221E+02
|
|
.908628150808E+02 .877105629476E+02 .844651905616E+02 .811358857196E+02 .777324864044E+02
|
|
.742655650418E+02 .707465005475E+02 .671875222033E+02 .636017057125E+02 .600028984563E+02
|
|
.564055497044E+02 .528244250976E+02 .492741971544E+02 .457689300103E+02 .423215225917E+02
|
|
.389432434819E+02 .356435796321E+02 .324307110979E+02 .293129688368E+02 .263015485494E+02
|
|
.234144250000E+02 .206808070018E+02 .181444612321E+02 .158637177993E+02 .139057664451E+02
|
|
.123337751063E+02 .111887901522E+02 .104704523477E+02 .101251238557E+02 .100505494813E+02
|
|
.101204001622E+02 .102189923981E+02 .102675070163E+02 .102295539578E+02 .100995980031E+02
|
|
.988635436259E+01 .960032214056E+01 .924787709234E+01 .883028663187E+01 .834520019953E+01
|
|
.778880264339E+01 .715764211140E+01 .644976153485E+01 .566514054741E+01 .480563496889E+01
|
|
.387463981299E+01 .287666054893E+01 .181690915090E+01 .700979711186E+00 -.465383731657E+00
|
|
-.167643700314E+01 -.292652151773E+01 -.421010458649E+01 -.552178983043E+01 -.685630920817E+01
|
|
-.820850457973E+01 -.957330400139E+01 -.109456961329E+02 -.123207050780E+02 -.136933675482E+02
|
|
-.150587154061E+02 -.164117561473E+02 -.177474833356E+02 -.190608696007E+02 -.203468961113E+02
|
|
-.216005905761E+02 -.228170965373E+02 -.239916984902E+02 -.251200234318E+02 -.261980397759E+02
|
|
-.272222153099E+02 -.281895961298E+02 -.290978612455E+02 -.299453227540E+02 -.307308540236E+02
|
|
-.314537369076E+02 -.321134349499E+02 -.327093239182E+02 -.332404413164E+02 -.337053440685E+02
|
|
-.341021717027E+02 -.344289808453E+02 -.346843351429E+02 -.348680202711E+02 -.349816586537E+02
|
|
-.350289878329E+02 -.350156703148E+02 -.349486805474E+02 -.348354729771E+02 -.346832226684E+02
|
|
-.344980531704E+02 -.342851993491E+02 -.340485647454E+02 -.337910970674E+02 -.335149752294E+02
|
|
-.332218292626E+02 -.329129265504E+02 -.325893121169E+02 -.322519043186E+02 -.319015582056E+02
|
|
-.315391044689E+02
|
|
core charge-density
|
|
.178295107745E-02 .187754829057E-02 .197715585403E-02 .208203843091E-02 .219247460706E-02
|
|
.230875761882E-02 .243119611852E-02 .256011497948E-02 .269585614264E-02 .283877950693E-02
|
|
.298926386557E-02 .314770789062E-02 .331453116823E-02 .349017528721E-02 .367510498349E-02
|
|
.386980934344E-02 .407480306882E-02 .429062780666E-02 .451785354719E-02 .475708009320E-02
|
|
.500893860456E-02 .527409322147E-02 .555324277041E-02 .584712255702E-02 .615650624996E-02
|
|
.648220786050E-02 .682508382244E-02 .718603517727E-02 .756600986978E-02 .796600515961E-02
|
|
.838707015420E-02 .883030846921E-02 .929688102259E-02 .978800896875E-02 .103049767795E-01
|
|
.108491354790E-01 .114219060399E-01 .120247829490E-01 .126593379492E-01 .133272239673E-01
|
|
.140301792367E-01 .147700316227E-01 .155487031611E-01 .163682148197E-01 .172306914938E-01
|
|
.181383672451E-01 .190935907960E-01 .200988312923E-01 .211566843440E-01 .222698783588E-01
|
|
.234412811815E-01 .246739070515E-01 .259709238947E-01 .273356609630E-01 .287716168381E-01
|
|
.302824678141E-01 .318720766772E-01 .335445018981E-01 .353040072561E-01 .371550719121E-01
|
|
.391024009509E-01 .411509364109E-01 .433058688233E-01 .455726492796E-01 .479570020513E-01
|
|
.504649377820E-01 .531027672762E-01 .558771159075E-01 .587949386706E-01 .618635359019E-01
|
|
.650905696945E-01 .684840810321E-01 .720525076699E-01 .758047027891E-01 .797499544513E-01
|
|
.838980058829E-01 .882590766154E-01 .928438845127E-01 .976636687123E-01 .102730213511E+00
|
|
.108055873222E+00 .113653598040E+00 .119536960929E+00 .125720185578E+00 .132218175446E+00
|
|
.139046543916E+00 .146221645610E+00 .153760608856E+00 .161681369372E+00 .170002705155E+00
|
|
.178744272631E+00 .187926644055E+00 .197571346214E+00 .207700900415E+00 .218338863807E+00
|
|
.229509872017E+00 .241239683131E+00 .253555223013E+00 .266484631962E+00 .280057312707E+00
|
|
.294303979722E+00 .309256709856E+00 .324948994240E+00 .341415791459E+00 .358693581926E+00
|
|
.376820423445E+00 .395836007871E+00 .415781718828E+00 .436700690387E+00 .458637866632E+00
|
|
.481640061991E+00 .505756022228E+00 .531036485958E+00 .557534246523E+00 .585304214083E+00
|
|
.614403477706E+00 .644891367268E+00 .676829514915E+00 .710281915842E+00 .745314988094E+00
|
|
.781997631089E+00 .820401282517E+00 .860599973238E+00 .902670379790E+00 .946691874047E+00
|
|
.992746569568E+00 .104091936411E+01 .109129797774E+01 .114397298597E+01 .119903784726E+01
|
|
.125658892413E+01 .131672549729E+01 .137954977182E+01 .144516687465E+01 .151368484244E+01
|
|
.158521459886E+01 .165986992026E+01 .173776738866E+01 .181902633093E+01 .190376874300E+01
|
|
.199211919764E+01 .208420473483E+01 .218015473302E+01 .228010075995E+01 .238417640166E+01
|
|
.249251706785E+01 .260525977223E+01 .272254288612E+01 .284450586352E+01 .297128893599E+01
|
|
.310303277553E+01 .323987812375E+01 .338196538528E+01 .352943418396E+01 .368242287961E+01
|
|
.384106804401E+01 .400550389397E+01 .417586168007E+01 .435226902941E+01 .453484924081E+01
|
|
.472372053116E+01 .491899523167E+01 .512077893311E+01 .532916957906E+01 .554425650673E+01
|
|
.576611943514E+01 .599482740067E+01 .623043764046E+01 .647299442461E+01 .672252783848E+01
|
|
.697905251708E+01 .724256633403E+01 .751304904816E+01 .779046091175E+01 .807474124483E+01
|
|
.836580698125E+01 .866355119258E+01 .896784159737E+01 .927851906401E+01 .959539611646E+01
|
|
.991825545370E+01 .102468484943E+02 .105808939590E+02 .109200765067E+02 .112640454367E+02
|
|
.116124134781E+02 .119647556803E+02 .123206084277E+02 .126794685972E+02 .130407928822E+02
|
|
.134039973054E+02 .137684569456E+02 .141335059040E+02 .144984375366E+02 .148625049790E+02
|
|
.152249219930E+02 .155848641616E+02 .159414704602E+02 .162938452336E+02 .166410606030E+02
|
|
.169821593312E+02 .173161581683E+02 .176420517021E+02 .179588167308E+02 .182654171753E+02
|
|
.185608095438E+02 .188439489563E+02 .191137957309E+02 .193693225309E+02 .196095220605E+02
|
|
.198334152926E+02 .200400602041E+02 .202285609822E+02 .203980776593E+02 .205478361214E+02
|
|
.206771384245E+02 .207853733420E+02 .208720270552E+02 .209366938862E+02 .209790869597E+02
|
|
.209990486692E+02 .209965608111E+02 .209717542386E+02 .209249178763E+02 .208565069288E+02
|
|
.207671501057E+02 .206576556825E+02 .205290162084E+02 .203824116749E+02 .202192109552E+02
|
|
.200409713313E+02 .198494359322E+02 .196465289158E+02 .194343482458E+02 .192151559289E+02
|
|
.189913656049E+02 .187655274086E+02 .185403100537E+02 .183184801254E+02 .181028786103E+02
|
|
.178963947321E+02 .177019372135E+02 .175224031285E+02 .173606445662E+02 .172194333747E+02
|
|
.171014243112E+02 .170091169740E+02 .169448169369E+02 .169105966012E+02 .169082562605E+02
|
|
.169392859842E+02 .170048289430E+02 .171056468495E+02 .172420882128E+02 .174140601347E+02
|
|
.176210043760E+02 .178618784195E+02 .181351422291E+02 .184387513623E+02 .187701570294E+02
|
|
.191263136103E+02 .195036940351E+02 .198983133205E+02 .203057604224E+02 .207212384401E+02
|
|
.211396130677E+02 .215554690486E+02 .219631742382E+02 .223569507190E+02 .227309522426E+02
|
|
.230793470997E+02 .233964053497E+02 .236765891752E+02 .239146449831E+02 .241056957333E+02
|
|
.242453318717E+02 .243296991527E+02 .243555815774E+02 .243204776460E+02 .242226681273E+02
|
|
.240612735920E+02 .238363000376E+02 .235486710595E+02 .232002451896E+02 .227938172367E+02
|
|
.223331027184E+02 .218227047752E+02 .212680632914E+02 .206753863258E+02 .200515643558E+02
|
|
.194040682648E+02 .187408324425E+02 .180701248043E+02 .174004059656E+02 .167401801987E+02
|
|
.160978411529E+02 .154815155921E+02 .148989085971E+02 .143571537525E+02 .138626717854E+02
|
|
.134210409261E+02 .130368819649E+02 .127137604188E+02 .124541081455E+02 .122591660090E+02
|
|
.121289488872E+02 .120622354665E+02 .120565838687E+02 .121083755584E+02 .122128890417E+02
|
|
.123644032849E+02 .125563278619E+02 .127813538912E+02 .130316186061E+02 .132988773852E+02
|
|
.135746789611E+02 .138505407852E+02 .141181217277E+02 .143693888904E+02 .145967748658E+02
|
|
.147933216008E+02 .149528071640E+02 .150698521724E+02 .151400033250E+02 .151597923337E+02
|
|
.151267694628E+02 .150395117897E+02 .148976071418E+02 .147016154026E+02 .144530094950E+02
|
|
.141540988277E+02 .138079383372E+02 .134182264597E+02 .129891954440E+02 .125254973726E+02
|
|
.120320891024E+02 .115141190969E+02 .109768188046E+02 .104254008724E+02 .986496608089E+01
|
|
.930042048043E+01 .873640377651E+01 .817722954278E+01 .762683777737E+01 .708875946942E+01
|
|
.656609296841E+01 .606149151156E+01 .557716121378E+01 .511486786215E+01 .467595273341E+01
|
|
.426135485880E+01 .387163915129E+01 .350702896384E+01 .316744179014E+01 .285252686069E+01
|
|
.256170345741E+01 .229419887322E+01 .204908507815E+01 .182531331979E+01 .162174607629E+01
|
|
.143718598545E+01 .127040157259E+01 .112014977021E+01 .985195336711E+00 .864327327288E+00
|
|
.756372756756E+00 .660207553157E+00 .574764877451E+00 .499040908089E+00 .432098350580E+00
|
|
.373067762755E+00 .321146556145E+00 .275598000040E+00 .235748149991E+00 .200982447686E+00
|
|
.170741965910E+00 .144519514655E+00 .121855764983E+00 .102335497297E+00 .855840409908E-01
|
|
.712639422312E-01
|
|
kinetic energy-density
|
|
.265536576123E+04 .266539009095E+04 .267579232232E+04 .268658280579E+04 .269777223507E+04
|
|
.270937165817E+04 .272139249562E+04 .273384655981E+04 .274674607574E+04 .276010370279E+04
|
|
.277393255786E+04 .278824623959E+04 .280305885375E+04 .281838503964E+04 .283423999768E+04
|
|
.285063951782E+04 .286760000900E+04 .288513852954E+04 .290327281826E+04 .292202132656E+04
|
|
.294140325120E+04 .296143856796E+04 .298214806596E+04 .300355338281E+04 .302567704061E+04
|
|
.304854248269E+04 .307217411129E+04 .309659732615E+04 .312183856418E+04 .314792534013E+04
|
|
.317488628858E+04 .320275120724E+04 .323155110165E+04 .326131823155E+04 .329208615899E+04
|
|
.332388979829E+04 .335676546816E+04 .339075094591E+04 .342588552425E+04 .346221007052E+04
|
|
.349976708875E+04 .353860078463E+04 .357875713364E+04 .362028395244E+04 .366323097378E+04
|
|
.370764992503E+04 .375359461061E+04 .380112099847E+04 .385028731070E+04 .390115411869E+04
|
|
.395378444277E+04 .400824385673E+04 .406460059728E+04 .412292567875E+04 .418329301313E+04
|
|
.424577953578E+04 .431046533697E+04 .437743379935E+04 .444677174187E+04 .451856957011E+04
|
|
.459292143340E+04 .466992538892E+04 .474968357312E+04 .483230238068E+04 .491789265126E+04
|
|
.500656986440E+04 .509845434279E+04 .519367146429E+04 .529235188300E+04 .539463175957E+04
|
|
.550065300137E+04 .561056351255E+04 .572451745450E+04 .584267551712E+04 .596520520107E+04
|
|
.609228111159E+04 .622408526402E+04 .636080740172E+04 .650264532643E+04 .664980524160E+04
|
|
.680250210929E+04 .696096002054E+04 .712541258008E+04 .729610330546E+04 .747328604113E+04
|
|
.765722538766E+04 .784819714672E+04 .804648878191E+04 .825239989593E+04 .846624272429E+04
|
|
.868834264602E+04 .891903871141E+04 .915868418722E+04 .940764711949E+04 .966631091404E+04
|
|
.993507493492E+04 .102143551208E+05 .105045846194E+05 .108062144396E+05 .111197141217E+05
|
|
.114455724252E+05 .117842980338E+05 .121364202776E+05 .125024898717E+05 .128830796710E+05
|
|
.132787854398E+05 .136902266364E+05 .141180472109E+05 .145629164149E+05 .150255296231E+05
|
|
.155066091635E+05 .160069051563E+05 .165271963575E+05 .170682910076E+05 .176310276805E+05
|
|
.182162761314E+05 .188249381405E+05 .194579483489E+05 .201162750828E+05 .208009211628E+05
|
|
.215129246936E+05 .222533598282E+05 .230233375036E+05 .238240061399E+05 .246565522984E+05
|
|
.255222012907E+05 .264222177323E+05 .273579060325E+05 .283306108125E+05 .293417172417E+05
|
|
.303926512836E+05 .314848798399E+05 .326199107818E+05 .337992928567E+05 .350246154576E+05
|
|
.362975082417E+05 .376196405824E+05 .389927208423E+05 .404184954481E+05 .418987477523E+05
|
|
.434352966629E+05 .450299950230E+05 .466847277193E+05 .484014095009E+05 .501819824851E+05
|
|
.520284133287E+05 .539426900416E+05 .559268184194E+05 .579828180684E+05 .601127180008E+05
|
|
.623185517717E+05 .646023521323E+05 .669661451743E+05 .694119439361E+05 .719417414462E+05
|
|
.745575031757E+05 .772611588751E+05 .800545937674E+05 .829396390759E+05 .859180618591E+05
|
|
.889915541345E+05 .921617212675E+05 .954300696092E+05 .987979933675E+05 .102266760698E+06
|
|
.105837499005E+06 .109511179455E+06 .113288600689E+06 .117170371753E+06 .121156894250E+06
|
|
.125248343733E+06 .129444650368E+06 .133745478893E+06 .138150207923E+06 .142657908648E+06
|
|
.147267322988E+06 .151976841283E+06 .156784479595E+06 .161687856729E+06 .166684171081E+06
|
|
.171770177442E+06 .176942163901E+06 .182195929000E+06 .187526759323E+06 .192929407704E+06
|
|
.198398072261E+06 .203926376493E+06 .209507350663E+06 .215133414747E+06 .220796363216E+06
|
|
.226487351941E+06 .232196887535E+06 .237914819452E+06 .243630335179E+06 .249331958860E+06
|
|
.255007553710E+06 .260644328582E+06 .266228849030E+06 .271747053251E+06 .277184273242E+06
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core charge-density (pseudized)
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.712639422312E-01
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pseudo wavefunction
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ae wavefunction
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pseudo wavefunction
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ae wavefunction
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-.389110408447E+00
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pseudo wavefunction
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.850033785235E+00
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ae wavefunction
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-.202275199736E+00 -.217521991538E+00 -.232253735421E+00 -.246385379464E+00 -.259831259810E+00
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-.309169575747E-01 -.191513565986E-02 .278779246441E-01 .583682524304E-01 .894594625384E-01
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.850033785235E+00
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pseudo wavefunction
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|
.113032988727E-08 .119225069224E-08 .125756359195E-08 .132645440936E-08 .139911914701E-08
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-.198928084798E+00 -.231267270482E+00 -.266197397344E+00 -.303764674469E+00 -.343982949160E+00
|
|
-.386819691219E+00
|
|
ae wavefunction
|
|
.192715604729E-06 .202143144601E-06 .212004740087E-06 .222321757067E-06 .233116567002E-06
|
|
.244412597380E-06 .256234384638E-06 .268607629677E-06 .281559256094E-06 .295117471298E-06
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pseudo wavefunction
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ae wavefunction
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|
-.168142778160E-03 -.181445540736E-03 -.195793362648E-03 -.211267291419E-03 -.227954531336E-03
|
|
-.245948896432E-03 -.265351295155E-03 -.286270248788E-03 -.308822445752E-03 -.333133334076E-03
|
|
-.359337754408E-03 -.387580616089E-03 -.418017618918E-03 -.450816023390E-03 -.486155472285E-03
|
|
-.524228866662E-03 -.565243299419E-03 -.609421049725E-03 -.657000641781E-03 -.708237971470E-03
|
|
-.763407504650E-03 -.822803550902E-03 -.886741616746E-03 -.955559842417E-03 -.102962052643E-02
|
|
-.110931174225E-02 -.119504905155E-02 -.128727731846E-02 -.138647262960E-02 -.149314432426E-02
|
|
-.160783713964E-02 -.173113347576E-02 -.186365578460E-02 -.200606908821E-02 -.215908363028E-02
|
|
-.232345766548E-02 -.250000039096E-02 -.268957502385E-02 -.289310202852E-02 -.311156249710E-02
|
|
-.334600168606E-02 -.359753271145E-02 -.386734040471E-02 -.415668533022E-02 -.446690796527E-02
|
|
-.479943304191E-02 -.515577404947E-02 -.553753789531E-02 -.594642972003E-02 -.638425786221E-02
|
|
-.685293896610E-02 -.735450322387E-02 -.789109974242E-02 -.846500202256E-02 -.907861353608E-02
|
|
-.973447338397E-02 -.104352620163E-01 -.111838069913E-01 -.119830887491E-01 -.128362463699E-01
|
|
-.137465832867E-01 -.147175729152E-01 -.157528641623E-01 -.168562867696E-01 -.180318564442E-01
|
|
-.192837797252E-01 -.206164585298E-01 -.220344943179E-01 -.235426918096E-01 -.251460621854E-01
|
|
-.268498256916E-01 -.286594135675E-01 -.305804692033E-01 -.326188484252E-01 -.347806187940E-01
|
|
-.370720577877E-01 -.394996497197E-01 -.420700812288E-01 -.447902351583E-01 -.476671826300E-01
|
|
-.507081731135E-01 -.539206222995E-01 -.573120976007E-01 -.608903011385E-01 -.646630501049E-01
|
|
-.686382544332E-01 -.728238917422E-01 -.772279795496E-01 -.818585447587E-01 -.867235904203E-01
|
|
-.918310597447E-01 -.971887972988E-01 -.102804507275E+00 -.108685708690E+00 -.114839687350E+00
|
|
-.121273444464E+00 -.127993641802E+00 -.135006543380E+00 -.142317953681E+00 -.149933152488E+00
|
|
-.157856826416E+00 -.166092997290E+00 -.174644947526E+00 -.183515142727E+00 -.192705151770E+00
|
|
-.202215564692E+00 -.212045908779E+00 -.222194563332E+00 -.232658673643E+00 -.243434064829E+00
|
|
-.254515156227E+00 -.265894877157E+00 -.277564584929E+00 -.289513986049E+00 -.301731061656E+00
|
|
-.314201998261E+00 -.326911124916E+00 -.339840857966E+00 -.352971654553E+00 -.366281976037E+00
|
|
-.379748262538E+00 -.393344919800E+00 -.407044319671E+00 -.420816815603E+00 -.434630774750E+00
|
|
-.448452628403E+00 -.462246942547E+00 -.475976510018E+00 -.489602464589E+00 -.503084415035E+00
|
|
-.516380593106E+00 -.529448003733E+00 -.542242559545E+00 -.554719177757E+00 -.566831819698E+00
|
|
-.578533465781E+00 -.589776043130E+00 -.600510355764E+00 -.610686096260E+00 -.620252023726E+00
|
|
-.629156355679E+00 -.637347344037E+00 -.644773929883E+00 -.651386352391E+00 -.657136634580E+00
|
|
-.661978938720E+00 -.665869828938E+00 -.668768485796E+00 -.670636902802E+00 -.671440075880E+00
|
|
-.671146182836E+00 -.669726742515E+00 -.667156741682E+00 -.663414719611E+00 -.658482804099E+00
|
|
-.652346696657E+00 -.644995608040E+00 -.636422147692E+00 -.626622172211E+00 -.615594598669E+00
|
|
-.603341188892E+00 -.589866310694E+00 -.575176681810E+00 -.559281101787E+00 -.542190176571E+00
|
|
-.523916039881E+00 -.504472074698E+00 -.483872637455E+00 -.462132786664E+00 -.439268016905E+00
|
|
-.415293998332E+00 -.390226321169E+00 -.364080244098E+00 -.336870445101E+00 -.308610773159E+00
|
|
-.279313999205E+00 -.248991565077E+00 -.217653329550E+00 -.185307311053E+00 -.151959426842E+00
|
|
-.117613228923E+00 -.822696362279E-01 -.459266622710E-01 -.857913623415E-02 .297815856862E-01
|
|
.691679225004E-01 .109596387504E+00 .151087924852E+00 .193668258971E+00 .237368244487E+00
|
|
.282224196147E+00 .328278173040E+00 .375578194161E+00 .424178376658E+00 .474139013688E+00
|
|
.525526639192E+00 .578414150749E+00 .632881068252E+00 .689013991750E+00 .746907292431E+00
|
|
.806664039316E+00 .868397140021E+00 .932230665342E+00 .998301337660E+00 .106676016030E+01
|
|
.113777419495E+01 .121152849495E+01 .128822821404E+01 .136810091837E+01 .145139913284E+01
|
|
.153840315908E+01
|
|
End of Dataset
|
|
PAW_PBE P 17Jan2003
|
|
5.00000000000000000
|
|
parameters from PSCTR are:
|
|
VRHFIN =P : s2p3
|
|
LEXCH = PE
|
|
EATOM = 176.0430 eV, 12.9388 Ry
|
|
|
|
TITEL = PAW_PBE P 17Jan2003
|
|
LULTRA = F use ultrasoft PP ?
|
|
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
|
|
RPACOR = 1.500 partial core radius
|
|
POMASS = 30.974; ZVAL = 5.000 mass and valenz
|
|
RCORE = 1.900 outmost cutoff radius
|
|
RWIGS = 2.330; RWIGS = 1.233 wigner-seitz radius (au A)
|
|
ENMAX = 270.000; ENMIN = 191.280 eV
|
|
ICORE = 2 local potential
|
|
LCOR = T correct aug charges
|
|
LPAW = T paw PP
|
|
EAUG = 342.924
|
|
DEXC = -.002
|
|
RMAX = 2.887 core radius for proj-oper
|
|
RAUG = 1.300 factor for augmentation sphere
|
|
RDEP = 1.931 radius for radial grids
|
|
QCUT = -4.330; QGAM = 8.659 optimization parameters
|
|
|
|
Description
|
|
l E TYP RCUT TYP RCUT
|
|
0 .000 23 1.900
|
|
0 .000 23 1.900
|
|
1 .000 23 1.900
|
|
1 .000 23 1.900
|
|
2 .000 23 1.900
|
|
Error from kinetic energy argument (eV)
|
|
NDATA = 100
|
|
STEP = 20.000 1.050
|
|
32.8 30.5 29.4 27.3 26.3 24.3 22.4 21.5
|
|
19.8 18.2 17.4 16.0 14.6 13.3 12.2 11.1
|
|
10.1 9.17 8.33 7.19 6.52 5.90 5.08 4.59
|
|
4.14 3.55 3.04 2.74 2.34 2.00 1.71 1.46
|
|
1.24 1.06 .898 .763 .614 .522 .419 .356
|
|
.285 .229 .183 .147 .117 .937E-01 .745E-01 .557E-01
|
|
.439E-01 .324E-01 .236E-01 .182E-01 .131E-01 .934E-02 .628E-02 .462E-02
|
|
.356E-02 .285E-02 .252E-02 .240E-02 .235E-02 .231E-02 .221E-02 .203E-02
|
|
.181E-02 .153E-02 .125E-02 .100E-02 .784E-03 .658E-03 .575E-03 .534E-03
|
|
.511E-03 .486E-03 .444E-03 .394E-03 .331E-03 .273E-03 .224E-03 .196E-03
|
|
.178E-03 .168E-03 .157E-03 .139E-03 .119E-03 .993E-04 .846E-04 .751E-04
|
|
.696E-04 .645E-04 .570E-04 .491E-04 .411E-04 .361E-04 .331E-04 .304E-04
|
|
.268E-04 .231E-04 .196E-04 .177E-04
|
|
END of PSCTR-controll parameters
|
|
local part
|
|
98.2657514061040160
|
|
.20052014E+02 .20050714E+02 .20057151E+02 .20067872E+02 .20082864E+02
|
|
.20102109E+02 .20125578E+02 .20153233E+02 .20185020E+02 .20220873E+02
|
|
.20260710E+02 .20304434E+02 .20351930E+02 .20403069E+02 .20457707E+02
|
|
.20515687E+02 .20576839E+02 .20640979E+02 .20707913E+02 .20777435E+02
|
|
.20849325E+02 .20923352E+02 .20999270E+02 .21076822E+02 .21155734E+02
|
|
.21235718E+02 .21316470E+02 .21397676E+02 .21479003E+02 .21560107E+02
|
|
.21640634E+02 .21720214E+02 .21798471E+02 .21875014E+02 .21949449E+02
|
|
.22021369E+02 .22090363E+02 .22156012E+02 .22217893E+02 .22275579E+02
|
|
.22328641E+02 .22376647E+02 .22419169E+02 .22455780E+02 .22486058E+02
|
|
.22509586E+02 .22525957E+02 .22534771E+02 .22535642E+02 .22528197E+02
|
|
.22512075E+02 .22486936E+02 .22452454E+02 .22408327E+02 .22354272E+02
|
|
.22290032E+02 .22215374E+02 .22130091E+02 .22034005E+02 .21926970E+02
|
|
.21808866E+02 .21679608E+02 .21539144E+02 .21387455E+02 .21224554E+02
|
|
.21050493E+02 .20865355E+02 .20669260E+02 .20462364E+02 .20244857E+02
|
|
.20016966E+02 .19778951E+02 .19531107E+02 .19273763E+02 .19007278E+02
|
|
.18732046E+02 .18448486E+02 .18157050E+02 .17858214E+02 .17552481E+02
|
|
.17240377E+02 .16922447E+02 .16599260E+02 .16271398E+02 .15939460E+02
|
|
.15604057E+02 .15265811E+02 .14925351E+02 .14583310E+02 .14240326E+02
|
|
.13897034E+02 .13554068E+02 .13212058E+02 .12871623E+02 .12533375E+02
|
|
.12197911E+02 .11865814E+02 .11537650E+02 .11213964E+02 .10895281E+02
|
|
.10582101E+02 .10274900E+02 .99741256E+01 .96801960E+01 .93934999E+01
|
|
.91143941E+01 .88432027E+01 .85802161E+01 .83256902E+01 .80798461E+01
|
|
.78428693E+01 .76149100E+01 .73960823E+01 .71864651E+01 .69861017E+01
|
|
.67950008E+01 .66131369E+01 .64404512E+01 .62768525E+01 .61222183E+01
|
|
.59763964E+01 .58392060E+01 .57104392E+01 .55898631E+01 .54772209E+01
|
|
.53722342E+01 .52746049E+01 .51840168E+01 .51001381E+01 .50226230E+01
|
|
.49511145E+01 .48852457E+01 .48246428E+01 .47689265E+01 .47177146E+01
|
|
.46706241E+01 .46272730E+01 .45872822E+01 .45502778E+01 .45158925E+01
|
|
.44837679E+01 .44535555E+01 .44249187E+01 .43975340E+01 .43710925E+01
|
|
.43453014E+01 .43198842E+01 .42945826E+01 .42691569E+01 .42433867E+01
|
|
.42170714E+01 .41900306E+01 .41621045E+01 .41331539E+01 .41030602E+01
|
|
.40717254E+01 .40390715E+01 .40050405E+01 .39695937E+01 .39327112E+01
|
|
.38943913E+01 .38546492E+01 .38135168E+01 .37710412E+01 .37272838E+01
|
|
.36823192E+01 .36362343E+01 .35891264E+01 .35411028E+01 .34922788E+01
|
|
.34427769E+01 .33927256E+01 .33422574E+01 .32915085E+01 .32406167E+01
|
|
.31897210E+01 .31389595E+01 .30884691E+01 .30383836E+01 .29888333E+01
|
|
.29399439E+01 .28918353E+01 .28446210E+01 .27984074E+01 .27532929E+01
|
|
.27093675E+01 .26667124E+01 .26253993E+01 .25854901E+01 .25470370E+01
|
|
.25100817E+01 .24746562E+01 .24407818E+01 .24084700E+01 .23777223E+01
|
|
.23485303E+01 .23208766E+01 .22947346E+01 .22700690E+01 .22468367E+01
|
|
.22249869E+01 .22044621E+01 .21851984E+01 .21671261E+01 .21501708E+01
|
|
.21342538E+01 .21192928E+01 .21052027E+01 .20918966E+01 .20792861E+01
|
|
.20672822E+01 .20557963E+01 .20447403E+01 .20340278E+01 .20235746E+01
|
|
.20132990E+01 .20031227E+01 .19929712E+01 .19827742E+01 .19724662E+01
|
|
.19619866E+01 .19512803E+01 .19402979E+01 .19289959E+01 .19173367E+01
|
|
.19052891E+01 .18928279E+01 .18799343E+01 .18665956E+01 .18528052E+01
|
|
.18385622E+01 .18238718E+01 .18087443E+01 .17931956E+01 .17772461E+01
|
|
.17609212E+01 .17442502E+01 .17272663E+01 .17100061E+01 .16925092E+01
|
|
.16748176E+01 .16569753E+01 .16390281E+01 .16210226E+01 .16030063E+01
|
|
.15850267E+01 .15671312E+01 .15493664E+01 .15317780E+01 .15144099E+01
|
|
.14973044E+01 .14805017E+01 .14640391E+01 .14479516E+01 .14322707E+01
|
|
.14170249E+01 .14022392E+01 .13879350E+01 .13741297E+01 .13608374E+01
|
|
.13480679E+01 .13358274E+01 .13241183E+01 .13129390E+01 .13022845E+01
|
|
.12921461E+01 .12825117E+01 .12733661E+01 .12646909E+01 .12564650E+01
|
|
.12486646E+01 .12412638E+01 .12342345E+01 .12275470E+01 .12211700E+01
|
|
.12150713E+01 .12092176E+01 .12035752E+01 .11981103E+01 .11927889E+01
|
|
.11875777E+01 .11824436E+01 .11773549E+01 .11722806E+01 .11671915E+01
|
|
.11620598E+01 .11568596E+01 .11515670E+01 .11461602E+01 .11406200E+01
|
|
.11349293E+01 .11290738E+01 .11230414E+01 .11168229E+01 .11104118E+01
|
|
.11038039E+01 .10969978E+01 .10899947E+01 .10827981E+01 .10754140E+01
|
|
.10678504E+01 .10601178E+01 .10522284E+01 .10441962E+01 .10360371E+01
|
|
.10277681E+01 .10194076E+01 .10109750E+01 .10024906E+01 .99397529E+00
|
|
.98545024E+00 .97693694E+00 .96845685E+00 .96003120E+00 .95168080E+00
|
|
.94342587E+00 .93528585E+00 .92727919E+00 .91942325E+00 .91173412E+00
|
|
.90422649E+00 .89691357E+00 .88980694E+00 .88291651E+00 .87625046E+00
|
|
.86981517E+00 .86361522E+00 .85765334E+00 .85193048E+00 .84644575E+00
|
|
.84119652E+00 .83617844E+00 .83138551E+00 .82681019E+00 .82244346E+00
|
|
.81827495E+00 .81429308E+00 .81048512E+00 .80683742E+00 .80333546E+00
|
|
.79996408E+00 .79670755E+00 .79354979E+00 .79047448E+00 .78746523E+00
|
|
.78450569E+00 .78157978E+00 .77867173E+00 .77576632E+00 .77284891E+00
|
|
.76990566E+00 .76692357E+00 .76389061E+00 .76079581E+00 .75762934E+00
|
|
.75438258E+00 .75104814E+00 .74761996E+00 .74409328E+00 .74046470E+00
|
|
.73673216E+00 .73289495E+00 .72895367E+00 .72491022E+00 .72076775E+00
|
|
.71653059E+00 .71220422E+00 .70779514E+00 .70331083E+00 .69875964E+00
|
|
.69415071E+00 .68949382E+00 .68479935E+00 .68007811E+00 .67534127E+00
|
|
.67060021E+00 .66586646E+00 .66115154E+00 .65646684E+00 .65182358E+00
|
|
.64723260E+00 .64270436E+00 .63824879E+00 .63387519E+00 .62959219E+00
|
|
.62540765E+00 .62132860E+00 .61736122E+00 .61351072E+00 .60978139E+00
|
|
.60617651E+00 .60269835E+00 .59934819E+00 .59612627E+00 .59303186E+00
|
|
.59006320E+00 .58721762E+00 .58449151E+00 .58188040E+00 .57937901E+00
|
|
.57698132E+00 .57468059E+00 .57246952E+00 .57034024E+00 .56828444E+00
|
|
.56629346E+00 .56435833E+00 .56246989E+00 .56061887E+00 .55879598E+00
|
|
.55699199E+00 .55519784E+00 .55340467E+00 .55160395E+00 .54978755E+00
|
|
.54794778E+00 .54607748E+00 .54417009E+00 .54221965E+00 .54022090E+00
|
|
.53816929E+00 .53606100E+00 .53389300E+00 .53166302E+00 .52936962E+00
|
|
.52701212E+00 .52459065E+00 .52210610E+00 .51956014E+00 .51695515E+00
|
|
.51429420E+00 .51158103E+00 .50881995E+00 .50601586E+00 .50317411E+00
|
|
.50030053E+00 .49740128E+00 .49448286E+00 .49155200E+00 .48861560E+00
|
|
.48568067E+00 .48275425E+00 .47984335E+00 .47695488E+00 .47409558E+00
|
|
.47127194E+00 .46849018E+00 .46575616E+00 .46307533E+00 .46045270E+00
|
|
.45789277E+00 .45539954E+00 .45297644E+00 .45062629E+00 .44835134E+00
|
|
.44615319E+00 .44403284E+00 .44199064E+00 .44002631E+00 .43813894E+00
|
|
.43632704E+00 .43458852E+00 .43292074E+00 .43132054E+00 .42978426E+00
|
|
.42830780E+00 .42688668E+00 .42551604E+00 .42419072E+00 .42290531E+00
|
|
.42165420E+00 .42043164E+00 .41923178E+00 .41804874E+00 .41687665E+00
|
|
.41570973E+00 .41454234E+00 .41336900E+00 .41218447E+00 .41098380E+00
|
|
.40976235E+00 .40851586E+00 .40724043E+00 .40593262E+00 .40458942E+00
|
|
.40320831E+00 .40178724E+00 .40032467E+00 .39881959E+00 .39727149E+00
|
|
.39568037E+00 .39404675E+00 .39237163E+00 .39065651E+00 .38890332E+00
|
|
.38711444E+00 .38529265E+00 .38344109E+00 .38156324E+00 .37966286E+00
|
|
.37774400E+00 .37581088E+00 .37386793E+00 .37191969E+00 .36997077E+00
|
|
.36802583E+00 .36608952E+00 .36416644E+00 .36226106E+00 .36037774E+00
|
|
.35852063E+00 .35669368E+00 .35490057E+00 .35314467E+00 .35142908E+00
|
|
.34975650E+00 .34812930E+00 .34654946E+00 .34501855E+00 .34353773E+00
|
|
.34210775E+00 .34072893E+00 .33940117E+00 .33812395E+00 .33689635E+00
|
|
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|
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.33047390E+00 .32953729E+00 .32863059E+00 .32775019E+00 .32689235E+00
|
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|
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.32200079E+00 .32119185E+00 .32037485E+00 .31954641E+00 .31870337E+00
|
|
.31784284E+00 .31696214E+00 .31605893E+00 .31513113E+00 .31417700E+00
|
|
.31319512E+00 .31218443E+00 .31114419E+00 .31007404E+00 .30897396E+00
|
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.26639955E+00 .26562723E+00 .26488352E+00 .26416656E+00 .26347430E+00
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.26280450E+00 .26215479E+00 .26152266E+00 .26090550E+00 .26030064E+00
|
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|
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|
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.20139773E+00 .20073289E+00 .20005527E+00 .19936597E+00 .19866618E+00
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.11636734E+00 .11604486E+00 .11573012E+00 .11542361E+00 .11512573E+00
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.10798164E+00 .10774856E+00 .10750844E+00 .10726144E+00 .10700779E+00
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.10245305E+00 .10217100E+00 .10189341E+00 .10162088E+00 .10135395E+00
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.99893947E-01 .99676858E-01 .99467623E-01 .99266218E-01 .99072548E-01
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.98059300E-01 .97911677E-01 .97768802E-01 .97630084E-01 .97494898E-01
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.97362595E-01 .97232508E-01 .97103956E-01 .96976252E-01 .96848710E-01
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|
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.95280671E-01 .95110499E-01 .94934383E-01 .94752221E-01 .94563977E-01
|
|
gradient corrections used for XC
|
|
5
|
|
core charge-density (partial)
|
|
.80656474E+00 .80628816E+00 .80545897E+00 .80407878E+00 .80215029E+00
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.79967725E+00 .79666448E+00 .79311781E+00 .78904411E+00 .78445125E+00
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.74655040E+00 .73862118E+00 .73026795E+00 .72150608E+00 .71235156E+00
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.70282099E+00 .69293148E+00 .68270062E+00 .67214643E+00 .66128734E+00
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|
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.46176663E+00 .44866042E+00 .43558814E+00 .42256615E+00 .40961034E+00
|
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.39673605E+00 .38395807E+00 .37129061E+00 .35874730E+00 .34634115E+00
|
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.33408455E+00 .32198924E+00 .31006632E+00 .29832624E+00 .28677879E+00
|
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.27543307E+00 .26429755E+00 .25338001E+00 .24268757E+00 .23222670E+00
|
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.22200320E+00 .21202225E+00 .20228837E+00 .19280546E+00 .18357683E+00
|
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.17460516E+00 .16589256E+00 .15744057E+00 .14925018E+00 .14132184E+00
|
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.13365550E+00 .12625061E+00 .11910612E+00 .11222056E+00 .10559201E+00
|
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.99218140E-01 .93096238E-01 .87223215E-01 .81595644E-01 .76209770E-01
|
|
.71061541E-01 .66146627E-01 .61460440E-01 .56998159E-01 .52754751E-01
|
|
.48724991E-01 .44903485E-01 .41284686E-01 .37862920E-01 .34632402E-01
|
|
.31587256E-01 .28721531E-01 .26029222E-01 .23504285E-01 .21140655E-01
|
|
.18932259E-01 .16873035E-01 .14956941E-01 .13177974E-01 .11530180E-01
|
|
.10007665E-01 .86046082E-02 .73152728E-02 .61340144E-02 .50552906E-02
|
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.40736698E-02 .31838383E-02 .23806075E-02 .16589200E-02 .10138552E-02
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.44063396E-03 -.65376736E-04 -.50866060E-03 -.89354885E-03 -.12242179E-02
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-.22836456E-02 -.23384593E-02 -.23667787E-02 -.23713644E-02 -.23548253E-02
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-.23196210E-02 -.22680652E-02 -.22023281E-02 -.21244401E-02 -.20362950E-02
|
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-.19396545E-02 -.18361510E-02 -.17272929E-02 -.16144679E-02 -.14989478E-02
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-.13818927E-02 -.12643558E-02 -.11472876E-02 -.10315409E-02 -.91787505E-03
|
|
-.80696084E-03 -.69938503E-03 -.59565494E-03 -.49620305E-03 -.40139148E-03
|
|
-.31151644E-03 -.22681260E-03 -.14745740E-03 -.73575233E-04 -.52415141E-05
|
|
.57513309E-04 .11469991E-03 .16636632E-03 .21259437E-03 .25349615E-03
|
|
.28921072E-03 .31990087E-03 .34575012E-03 .36695978E-03 .38374617E-03
|
|
.39633805E-03 .40497416E-03 .40990086E-03 .41137000E-03 .40963689E-03
|
|
.40495841E-03 .39759128E-03 .38779049E-03 .37580780E-03 .36189042E-03
|
|
.34627986E-03 .32921078E-03 .31091009E-03 .29159612E-03 .27147788E-03
|
|
.25075443E-03 .22961442E-03 .20823564E-03 .18678469E-03 .16541680E-03
|
|
.14427563E-03 .12349322E-03 .10319001E-03 .83474857E-04 .64445233E-04
|
|
.46187361E-04 .28776481E-04 .12277127E-04 -.32565337E-05 -.17780340E-04
|
|
-.31259731E-04 -.43669319E-04 -.54992429E-04 -.65220632E-04 -.74353244E-04
|
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-.82396827E-04 -.89364671E-04 -.95276278E-04 -.10015684E-03 -.10403670E-03
|
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-.10695087E-03 -.10893849E-03 -.11004230E-03 -.11030821E-03 -.10978477E-03
|
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-.10852272E-03 -.10657452E-03 -.10399394E-03 -.10083565E-03 -.97154791E-04
|
|
-.93006642E-04 -.88446242E-04 -.83528071E-04 -.78305744E-04 -.72831730E-04
|
|
-.67157087E-04 -.61331235E-04 -.55401737E-04 -.49414117E-04 -.43411688E-04
|
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-.37435417E-04 -.31523796E-04 -.25712750E-04 -.20035555E-04 -.14522782E-04
|
|
-.92022567E-05 -.40990412E-05 .76457045E-06 .53690369E-05 .96975406E-05
|
|
.13735943E-04 .17472728E-04 .20898931E-04 .24008056E-04 .26795986E-04
|
|
.29260883E-04 .31403073E-04 .33224936E-04 .34730780E-04 .35926715E-04
|
|
.36820521E-04 .37421512E-04 .37740403E-04 .37789165E-04 .37580896E-04
|
|
.37129674E-04 .36450426E-04 .35558789E-04 .34470981E-04 .33203670E-04
|
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.31773848E-04 .30198711E-04 .28495541E-04 .26681597E-04 .24774011E-04
|
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.22789681E-04 .20745187E-04 .18656699E-04 .16539896E-04 .14409896E-04
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.21131410E-05 .25456783E-06 -.15230468E-05 -.32118162E-05 -.48047749E-05
|
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-.62958800E-05 -.76800057E-05 -.89529340E-05 -.10111339E-04 -.11152767E-04
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-.12075614E-04 -.12879095E-04 -.13563215E-04 -.14128733E-04 -.14577121E-04
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-.14910530E-04 -.15131741E-04 -.15244123E-04 -.15251586E-04 -.15158533E-04
|
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-.14969813E-04 -.14690673E-04 -.14326702E-04 -.13883792E-04 -.13368080E-04
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-.12785904E-04 -.12143757E-04 -.11448236E-04 -.10706001E-04 -.99237278E-05
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|
-.91080711E-05 -.82656198E-05 -.74028617E-05 -.65261471E-05 -.56416552E-05
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-.47553636E-05 -.38730194E-05 -.30001132E-05 -.21418561E-05 -.13031585E-05
|
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-.48861248E-06 .29752419E-06 .10513404E-05 .17692823E-05 .24481606E-05
|
|
.30851561E-05 .36778221E-05 .42240852E-05 .47222430E-05 .51709605E-05
|
|
.55692635E-05 .59165312E-05 .62124859E-05 .64571817E-05 .66509915E-05
|
|
.67945922E-05 .68889495E-05 .69353004E-05 .69351358E-05 .68901814E-05
|
|
.68023786E-05 .66738642E-05 .65069504E-05 .63041035E-05 .60679235E-05
|
|
.58011230E-05 .55065064E-05 .51869494E-05 .48453787E-05 .44847520E-05
|
|
.41080393E-05 .37182034E-05 .33181826E-05 .29108735E-05 .24991144E-05
|
|
.20856703E-05 .16732185E-05 .12643352E-05 .86148348E-06 .46700203E-06
|
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|
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.15832649E-07 .20670677E-06 .39041162E-06 .56601573E-06 .73266676E-06
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.88959426E-06 .10361118E-05 .11716187E-05 .12956009E-05 .14076313E-05
|
|
.15073704E-05 .15945646E-05 .16690463E-05 .17307312E-05 .17796172E-05
|
|
.18157813E-05 .18393771E-05 .18506313E-05 .18498403E-05 .18373663E-05
|
|
.18136328E-05 .17791207E-05 .17343631E-05 .16799410E-05 .16164779E-05
|
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.15446349E-05 .14651057E-05 .13786111E-05 .12858941E-05 .11877143E-05
|
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.10848434E-05 .97805939E-06 .86814218E-06 .75586847E-06 .64200724E-06
|
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.52731520E-06 .41253251E-06 .29837877E-06 .18554920E-06 .74711061E-07
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Real Space Part
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Non local Part
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1 2 1.52780901651833934
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|
3.04637066200461781 0.706319260484091545E-02 0.706319260484091545E-02 0.142810179139099304E-01
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Reciprocal Space Part
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.00000000E+00 .41089931E+00 .81784422E+00 .12169351E+01 .16043811E+01
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Real Space Part
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Reciprocal Space Part
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Real Space Part
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|
|
PAW radial sets
|
|
321 0.958667401852039358
|
|
(5E20.12)
|
|
augmentation charges (non sperical)
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|
-.219385257745E+00 -.920977912455E-03 -.101499937968E+00 -.138143678212E-02 -.920977912455E-03
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|
|
-.536434143564E-05
|
|
uccopancies in atom
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|
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|
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.000000000000E+00 .000000000000E+00 .000000000000E+00 .000000000000E+00 .000000000000E+00
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.000000000000E+00
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grid
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.102202803005E+01
|
|
aepotential
|
|
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.127234880852E+04 .123560273348E+04 .120032131158E+04 .116643842569E+04 .113389125844E+04
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.608551807025E+03 .596626949672E+03 .585102314762E+03 .573961836108E+03 .563190114575E+03
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.552772385475E+03 .542694487625E+03 .532942834103E+03 .523504384528E+03 .514366618734E+03
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.505517511847E+03 .496945510583E+03 .488639510855E+03 .480588836422E+03 .472783218704E+03
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.465212777547E+03 .457868003021E+03 .450739738067E+03 .443819162060E+03 .437097775159E+03
|
|
.430567383449E+03 .424220084791E+03 .418048255400E+03 .412044537059E+03 .406201824952E+03
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.400513256103E+03 .394972198383E+03 .389572240031E+03 .384307179681E+03 .379171016903E+03
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.374157943172E+03 .369262333274E+03 .364478737159E+03 .359801872167E+03 .355226615629E+03
|
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.350747997858E+03 .346361195462E+03 .342061525004E+03 .337844436982E+03 .333705510110E+03
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.329640445900E+03 .325645063524E+03 .321715294960E+03 .317847180395E+03 .314036863889E+03
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.310280589296E+03 .306574696406E+03 .302915617355E+03 .299299873239E+03 .295724070968E+03
|
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.292184900332E+03 .288679131294E+03 .285203611487E+03 .281755263925E+03 .278331084921E+03
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.274928142212E+03 .271543573281E+03 .268174583891E+03 .264818446809E+03 .261472500741E+03
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.241469934011E+03 .238126215371E+03 .234773708960E+03 .231410331989E+03 .228034068054E+03
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.224642968342E+03 .221235153052E+03 .217808813055E+03 .214362211783E+03 .210893687376E+03
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.207401655069E+03 .203884609855E+03 .200341129427E+03 .196769877410E+03 .193169606917E+03
|
|
.189539164439E+03 .185877494098E+03 .182183642301E+03 .178456762829E+03 .174696122409E+03
|
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.170901106818E+03 .167071227584E+03 .163206129359E+03 .159305598043E+03 .155369569766E+03
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.151398140821E+03 .147391578691E+03 .143350334299E+03 .139275055621E+03 .135166602834E+03
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|
.131026065151E+03 .126854779487E+03 .122654351094E+03 .118426676246E+03 .114173966992E+03
|
|
.109898777862E+03 .105604034282E+03 .101293062169E+03 .969696178873E+02 .926379172985E+02
|
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.883026620542E+02 .839690605894E+02 .796428403784E+02 .753302469972E+02 .710380243932E+02
|
|
.667733695819E+02 .625438539263E+02 .583573024444E+02 .542216226207E+02 .501445755417E+02
|
|
.461334856490E+02 .421948921540E+02 .383341566820E+02 .345550598666E+02 .308594462783E+02
|
|
.272470133850E+02 .237153846764E+02 .202606528270E+02 .168785984672E+02 .135667856666E+02
|
|
.103275561577E+02 .717171140563E+01 .412217493820E+01 .121643940200E+01 -.149371307092E+01
|
|
-.394649594956E+01 -.607871644350E+01 -.783749554755E+01 -.919251499504E+01 -.101455152697E+02
|
|
-.107340150760E+02 -.110273089744E+02 -.111148113135E+02 -.110896886381E+02 -.110331784205E+02
|
|
-.110048832355E+02 -.110411326001E+02 -.111595317663E+02 -.113658683662E+02 -.116601890716E+02
|
|
-.120406624585E+02 -.125053277132E+02 -.130524755553E+02 -.136804196148E+02 -.143871612252E+02
|
|
-.151701792960E+02 -.160263917661E+02 -.169522453723E+02 -.179438677236E+02 -.189972269959E+02
|
|
-.201082661084E+02 -.212729974858E+02 -.224875571476E+02 -.237482231627E+02 -.250514052776E+02
|
|
-.263936117277E+02 -.277713972747E+02 -.291812943013E+02 -.306197267904E+02 -.320829055517E+02
|
|
-.335667023865E+02 -.350665014248E+02 -.365770282268E+02 -.380921622923E+02 -.396047472844E+02
|
|
-.411064262504E+02 -.425875459957E+02 -.440371938065E+02 -.454434403085E+02 -.467938807339E+02
|
|
-.480765233488E+02 -.492810754297E+02 -.504006014845E+02 -.514334966728E+02 -.523856416491E+02
|
|
-.532724089868E+02 -.541194924854E+02 -.549599187065E+02 -.558221486553E+02 -.567040033477E+02
|
|
-.575374181277E+02 -.581748406194E+02 -.584436582678E+02 -.582637898053E+02 -.577242988094E+02
|
|
-.570219943164E+02 -.563244822750E+02 -.557000177258E+02 -.551423626594E+02 -.546206287281E+02
|
|
-.541077629645E+02 -.535875871285E+02 -.530527004707E+02 -.525007289011E+02 -.519314343866E+02
|
|
-.513450497425E+02 -.507415684399E+02 -.501206170254E+02 -.494816031588E+02 -.488239392754E+02
|
|
-.481472382742E+02
|
|
core charge-density
|
|
.754901864224E-04 .804429069756E-04 .857203738326E-04 .913438610575E-04 .973360344764E-04
|
|
.103721042541E-03 .110524613105E-03 .117774156497E-03 .125498875297E-03 .133729881253E-03
|
|
.142500319793E-03 .151845502627E-03 .161803048969E-03 .172413035915E-03 .183718158596E-03
|
|
.195763900708E-03 .208598716107E-03 .222274222177E-03 .236845405722E-03 .252370842193E-03
|
|
.268912929113E-03 .286538134593E-03 .305317261935E-03 .325325731321E-03 .346643879712E-03
|
|
.369357280110E-03 .393557081409E-03 .419340370184E-03 .446810555776E-03 .476077780202E-03
|
|
.507259354433E-03 .540480222748E-03 .575873456932E-03 .613580782220E-03 .653753137004E-03
|
|
.696551268429E-03 .742146366172E-03 .790720736792E-03 .842468521232E-03 .897596458186E-03
|
|
.956324696212E-03 .101888765767E-02 .108553495772E-02 .115653238185E-02 .123216292555E-02
|
|
.131272790014E-02 .139854810863E-02 .148996509629E-02 .158734248029E-02 .169106736349E-02
|
|
.180155183745E-02 .191923458034E-02 .204458255542E-02 .217809281634E-02 .232029442587E-02
|
|
.247175049493E-02 .263306034916E-02 .280486183110E-02 .298783374580E-02 .318269845887E-02
|
|
.339022465599E-02 .361123027363E-02 .384658561120E-02 .409721663562E-02 .436410848947E-02
|
|
.464830921514E-02 .495093370739E-02 .527316790805E-02 .561627325685E-02 .598159141336E-02
|
|
.637054926584E-02 .678466424350E-02 .722554994963E-02 .769492213394E-02 .819460502343E-02
|
|
.872653803200E-02 .929278287012E-02 .989553107692E-02 .105371119980E-01 .112200012337E-01
|
|
.119468295833E-01 .127203925126E-01 .135436601717E-01 .144197879945E-01 .153521279086E-01
|
|
.163442401881E-01 .173999059840E-01 .185231405647E-01 .197182073041E-01 .209896324546E-01
|
|
.223422207428E-01 .237810718292E-01 .253115976730E-01 .269395408438E-01 .286709938261E-01
|
|
.305124193600E-01 .324706718660E-01 .345530200000E-01 .367671703882E-01 .391212925904E-01
|
|
.416240453417E-01 .442846041230E-01 .471126901120E-01 .501186005634E-01 .533132406715E-01
|
|
.567081569631E-01 .603155722713E-01 .641484223372E-01 .682203940865E-01 .725459656243E-01
|
|
.771404479897E-01 .820200287073E-01 .872018171706E-01 .927038918833E-01 .985453495840E-01
|
|
.104746356268E+00 .111328200118E+00 .118313346334E+00 .125725493864E+00 .133589634001E+00
|
|
.141932110817E+00 .150780683379E+00 .160164589676E+00 .170114612186E+00 .180663144946E+00
|
|
.191844262026E+00 .203693787224E+00 .216249364817E+00 .229550531131E+00 .243638786698E+00
|
|
.258557668697E+00 .274352823353E+00 .291072077924E+00 .308765511842E+00 .327485526537E+00
|
|
.347286913406E+00 .368226919337E+00 .390365309115E+00 .413764423978E+00 .438489235521E+00
|
|
.464607394039E+00 .492189270349E+00 .521307989996E+00 .552039458696E+00 .584462377740E+00
|
|
.618658247965E+00 .654711360833E+00 .692708774980E+00 .732740276540E+00 .774898321372E+00
|
|
.819277957237E+00 .865976723809E+00 .915094528306E+00 .966733494384E+00 .102099778181E+01
|
|
.107799337434E+01 .113782783305E+01 .120061001238E+01 .126644973590E+01 .133545742891E+01
|
|
.140774370468E+01 .148341890149E+01 .156259256714E+01 .164537288794E+01 .173186605929E+01
|
|
.182217559470E+01 .191640157065E+01 .201463980467E+01 .211698096427E+01 .222350960481E+01
|
|
.233430313468E+01 .244943070670E+01 .256895203525E+01 .269291613921E+01 .282136001184E+01
|
|
.295430721925E+01 .309176643046E+01 .323372988310E+01 .338017178998E+01 .353104669348E+01
|
|
.368628777586E+01 .384580513587E+01 .400948404323E+01 .417718318532E+01 .434873292183E+01
|
|
.452393356600E+01 .470255371294E+01 .488432863851E+01 .506895879416E+01 .525610842631E+01
|
|
.544540435091E+01 .563643491656E+01 .582874919201E+01 .602185641593E+01 .621522574884E+01
|
|
.640828636911E+01 .660042795579E+01 .679100160206E+01 .697932120356E+01 .716466536489E+01
|
|
.734627986680E+01 .752338073423E+01 .769515794214E+01 .786077979194E+01 .801939798552E+01
|
|
.817015341743E+01 .831218269689E+01 .844462540208E+01 .856663205763E+01 .867737281316E+01
|
|
.877604678697E+01 .886189202245E+01 .893419598827E+01 .899230653463E+01 .903564319871E+01
|
|
.906370873258E+01 .907610070628E+01 .907252301874E+01 .905279712955E+01 .901687280587E+01
|
|
.896483816237E+01 .889692875741E+01 .881353549781E+01 .871521109718E+01 .860267483041E+01
|
|
.847681532972E+01 .833869117712E+01 .818952906387E+01 .803071931114E+01 .786380857743E+01
|
|
.769048961739E+01 .751258800414E+01 .733204578207E+01 .715090207905E+01 .697127077503E+01
|
|
.679531539603E+01 .662522147758E+01 .646316671572E+01 .631128929083E+01 .617165483359E+01
|
|
.604622250628E+01 .593681076814E+01 .584506338163E+01 .577241623583E+01 .572006557421E+01
|
|
.568893823108E+01 .567966451742E+01 .569255445399E+01 .572757811637E+01 .578435091196E+01
|
|
.586212462442E+01 .595978500227E+01 .607585649715E+01 .620851445869E+01 .635560470997E+01
|
|
.651467007499E+01 .668298322212E+01 .685758515009E+01 .703532869383E+01 .721292645671E+01
|
|
.738700252281E+01 .755414717619E+01 .771097369780E+01 .785417616682E+01 .798058708927E+01
|
|
.808723362394E+01 .817139117126E+01 .823063312993E+01 .826287570063E+01 .826641671932E+01
|
|
.823996762911E+01 .818267784596E+01 .809415093517E+01 .797445219038E+01 .782410739083E+01
|
|
.764409270186E+01 .743581587562E+01 .720108909821E+01 .694209401340E+01 .666133962770E+01
|
|
.636161396337E+01 .604593047226E+01 .571747035213E+01 .537952201573E+01 .503541905193E+01
|
|
.468847808529E+01 .434193798730E+01 .399890191353E+01 .366228365510E+01 .333475970533E+01
|
|
.301872844005E+01 .271627757429E+01 .242916087014E+01 .215878472499E+01 .190620484125E+01
|
|
.167213270404E+01 .145695103224E+01 .126073671430E+01 .108328894743E+01 .924159365810E+00
|
|
.782680515835E+00 .657990622699E+00 .549057432764E+00 .454709360191E+00 .373680777922E+00
|
|
.304667168044E+00 .246375745983E+00 .197560370512E+00 .157041076565E+00 .123714866138E+00
|
|
.965628504488E-01 .746554155856E-01 .571553581098E-01 .433186998071E-01 .324931555909E-01
|
|
.241144960510E-01 .177011998932E-01 .128478471968E-01 .921769859914E-02 .653486627645E-02
|
|
.457642679141E-02
|
|
kinetic energy-density
|
|
.108545495724E+02 .109562481930E+02 .110618041733E+02 .111713548875E+02 .112850462931E+02
|
|
.114030326718E+02 .115254771927E+02 .116525523898E+02 .117844406725E+02 .119213348488E+02
|
|
.120634386589E+02 .122109673317E+02 .123641481505E+02 .125232210420E+02 .126884391830E+02
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pspotential
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core charge-density (pseudized)
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.435388904334E-04 .464163928047E-04 .494840642841E-04 .527544719759E-04 .562410133516E-04
|
|
.599579711013E-04 .639205716050E-04 .681450472644E-04 .726487029482E-04 .774499868240E-04
|
|
.825685658636E-04 .880254063314E-04 .938428595835E-04 .100044753527E-03 .106656490113E-03
|
|
.113705149259E-03 .121219599628E-03 .129230616705E-03 .137771008669E-03 .146875750553E-03
|
|
.156582127249E-03 .166929885940E-03 .177961398568E-03 .189721835008E-03 .202259347645E-03
|
|
.215625268102E-03 .229874316918E-03 .245064827020E-03 .261258981901E-03 .278523069458E-03
|
|
.296927752515E-03 .316548357127E-03 .337465179826E-03 .359763815033E-03 .383535503971E-03
|
|
.408877506463E-03 .435893497110E-03 .464693987436E-03 .495396775689E-03 .528127426076E-03
|
|
.563019779367E-03 .600216496863E-03 .639869639917E-03 .682141287272E-03 .727204192678E-03
|
|
.775242485350E-03 .826452416042E-03 .881043151631E-03 .939237621336E-03 .100127341784E-02
|
|
.106740375683E-02 .113789849863E-02 .121304523585E-02 .129315045130E-02 .137854075041E-02
|
|
.146956417300E-02 .156659158922E-02 .167001818494E-02 .178026504215E-02 .189778082007E-02
|
|
.202304354339E-02 .215656250381E-02 .229888028210E-02 .245057489764E-02 .261226209312E-02
|
|
.278459776253E-02 .296828053061E-02 .316405449279E-02 .337271212470E-02 .359509737097E-02
|
|
.383210892342E-02 .408470369910E-02 .435390052918E-02 .464078406993E-02 .494650894774E-02
|
|
.527230415007E-02 .561947767505E-02 .598942145240E-02 .638361654878E-02 .680363867090E-02
|
|
.725116397986E-02 .772797523008E-02 .823596824639E-02 .877715875252E-02 .935368956387E-02
|
|
.996783815699E-02 .106220246274E-01 .113188200469E-01 .120609552284E-01 .128513299088E-01
|
|
.136930223522E-01 .145892993801E-01 .155436268269E-01 .165596804181E-01 .176413570639E-01
|
|
.187927865552E-01 .200183436443E-01 .213226604829E-01 .227106393856E-01 .241874658741E-01
|
|
.257586219486E-01 .274298995180E-01 .292074139080E-01 .310976173476E-01 .331073123154E-01
|
|
.352436646067E-01 .375142159533E-01 .399268960042E-01 .424900334391E-01 .452123659513E-01
|
|
.481030487959E-01 .511716615515E-01 .544282126916E-01 .578831415055E-01 .615473168396E-01
|
|
.654320320618E-01 .695489955693E-01 .739103160722E-01 .785284817883E-01 .834163325785E-01
|
|
.885870239357E-01 .940539816168E-01 .998308455692E-01 .105931401662E+00 .112369499583E+00
|
|
.119158955086E+00 .126313434641E+00 .133846320330E+00 .141770552697E+00 .150098449070E+00
|
|
.158841494753E+00 .168010104300E+00 .177613350030E+00 .187658654813E+00 .198151446199E+00
|
|
.209094768941E+00 .220488853177E+00 .232330635716E+00 .244613232336E+00 .257325359525E+00
|
|
.270450704925E+00 .283967246763E+00 .297846523964E+00 .312052860333E+00 .326542548423E+00
|
|
.341263001351E+00 .356151884107E+00 .371136239808E+00 .386131630962E+00 .401041321246E+00
|
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.415755529506E+00 .430150794817E+00 .444089499339E+00 .457419604425E+00 .469974664759E+00
|
|
.481574195038E+00 .492024473462E+00 .501119875550E+00 .508644839817E+00 .514376572657E+00
|
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.518088602044E+00 .519555286833E+00 .518557378407E+00 .514888711763E+00 .508364070926E+00
|
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.498828225531E+00 .486166067793E+00 .470313688125E+00 .451270109460E+00 .429109251707E+00
|
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.403991516413E+00 .376174167475E+00 .346019439317E+00 .313999036758E+00 .280693414460E+00
|
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.246783960456E+00 .213035990707E+00 .180270336088E+00 .149321331027E+00 .120979272505E+00
|
|
.959160038140E-01 .745932977313E-01 .571552835479E-01 .433186998071E-01 .324931555909E-01
|
|
.241144960510E-01 .177011998932E-01 .128478471968E-01 .921769859914E-02 .653486627645E-02
|
|
.457642679141E-02
|
|
pseudo wavefunction
|
|
.911856061852E-04 .941507346098E-04 .972122816127E-04 .100373382486E-03 .103637274472E-03
|
|
.107007300082E-03 .110486910517E-03 .114079669201E-03 .117789255433E-03 .121619468153E-03
|
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.125574229835E-03 .129657590498E-03 .133873731860E-03 .138226971620E-03 .142721767874E-03
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.147362723686E-03 .152154591800E-03 .157102279507E-03 .162210853672E-03 .167485545920E-03
|
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.172931757996E-03 .178555067297E-03 .184361232583E-03 .190356199872E-03 .196546108536E-03
|
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.202937297579E-03 .209536312138E-03 .216349910178E-03 .223385069419E-03 .230648994476E-03
|
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.238149124242E-03 .245893139505E-03 .253888970810E-03 .262144806585E-03 .270669101525E-03
|
|
.279470585252E-03 .288558271250E-03 .297941466102E-03 .307629779016E-03 .317633131667E-03
|
|
.327961768358E-03 .338626266512E-03 .349637547503E-03 .361006887839E-03 .372745930711E-03
|
|
.384866697921E-03 .397381602185E-03 .410303459852E-03 .423645504024E-03 .437421398112E-03
|
|
.451645249825E-03 .466331625619E-03 .481495565613E-03 .497152598994E-03 .513318759917E-03
|
|
.530010603928E-03 .547245224915E-03 .565040272616E-03 .583413970693E-03 .602385135396E-03
|
|
.621973194827E-03 .642198208842E-03 .663080889590E-03 .684642622728E-03 .706905489314E-03
|
|
.729892288426E-03 .753626560509E-03 .778132611479E-03 .803435537617E-03 .829561251267E-03
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.856536507375E-03 .884388930883E-03 .913147045024E-03 .942840300528E-03 .973499105780E-03
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.117956008039E-02 .121791641350E-02 .125751999706E-02 .129841138836E-02 .134063246349E-02
|
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.138422646022E-02 .142923802230E-02 .147571324515E-02 .152369972307E-02 .157324659798E-02
|
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.162440460973E-02 .167722614808E-02 .173176530634E-02 .178807793673E-02 .184622170762E-02
|
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.190625616256E-02 .196824278122E-02 .203224504241E-02 .209832848901E-02 .216656079513E-02
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.262515690858E-02 .271052026323E-02 .279865940117E-02 .288966458191E-02 .298362899980E-02
|
|
.308064887939E-02 .318082357399E-02 .328425566734E-02 .339105107866E-02 .350131917106E-02
|
|
.361517286350E-02 .373272874641E-02 .385410720099E-02 .397943252245E-02 .410883304725E-02
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.424244128443E-02 .438039405128E-02 .452283261330E-02 .466990282885E-02 .482175529833E-02
|
|
.497854551840E-02 .514043404100E-02 .530758663769E-02 .548017446925E-02 .565837426078E-02
|
|
.584236848252E-02 .603234553649E-02 .622849994925E-02 .643103257081E-02 .664015078009E-02
|
|
.685606869698E-02 .707900740131E-02 .730919515886E-02 .754686765476E-02 .779226823441E-02
|
|
.804564815218E-02 .830726682824E-02 .857739211359E-02 .885630056379E-02 .914427772140E-02
|
|
.944161840767E-02 .974862702360E-02 .100656178607E-01 .103929154220E-01 .107308547529E-01
|
|
.110797817832E-01 .114400536802E-01 .118120392126E-01 .121961191267E-01 .125926865343E-01
|
|
.130021473135E-01 .134249205220E-01 .138614388236E-01 .143121489290E-01 .147775120500E-01
|
|
.152580043686E-01 .157541175211E-01 .162663590976E-01 .167952531574E-01 .173413407610E-01
|
|
.179051805189E-01 .184873491575E-01 .190884421039E-01 .197090740881E-01 .203498797653E-01
|
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.210115143566E-01 .216946543112E-01 .223999979887E-01 .231282663626E-01 .238802037463E-01
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.246565785417E-01 .254581840104E-01 .262858390702E-01 .271403891144E-01 .280227068578E-01
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.289336932084E-01 .298742781648E-01 .308454217420E-01 .318481149248E-01 .328833806499E-01
|
|
.339522748175E-01 .350558873326E-01 .361953431782E-01 .373718035187E-01 .385864668369E-01
|
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.398405701022E-01 .411353899744E-01 .424722440397E-01 .438524920832E-01 .452775373956E-01
|
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.467488281166E-01 .482678586143E-01 .498361709021E-01 .514553560921E-01 .531270558875E-01
|
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.548529641112E-01 .566348282745E-01 .584744511822E-01 .603736925772E-01 .623344708225E-01
|
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.643587646206E-01 .664486147713E-01 .686061259646E-01 .708334686102E-01 .731328807015E-01
|
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.755066697124E-01 .779572145264E-01 .804869673943E-01 .830984559203E-01 .857942850717E-01
|
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.885771392105E-01 .914497841419E-01 .944150691777E-01 .974759292062E-01 .100635386767E+00
|
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.103896554121E+00 .107262635312E+00 .110736928206E+00 .114322826511E+00 .118023821749E+00
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.121843505185E+00 .125785569695E+00 .129853811559E+00 .134052132153E+00 .138384539547E+00
|
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.142855149958E+00 .147468189067E+00 .152227993149E+00 .157139010010E+00 .162205799686E+00
|
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.167433034885E+00 .172825501121E+00 .178388096519E+00 .184125831220E+00 .190043826373E+00
|
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.196147312624E+00 .202441628075E+00 .208932215625E+00 .215624619640E+00 .222524481865E+00
|
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.229637536499E+00 .236969604332E+00 .244526585863E+00 .252314453266E+00 .260339241101E+00
|
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.268607035638E+00 .277123962645E+00 .285896173499E+00 .294929829449E+00 .304231083849E+00
|
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.313806062183E+00 .323660839654E+00 .333801416135E+00 .344233688233E+00 .354963418213E+00
|
|
.365996199512E+00 .377337418564E+00 .388992212606E+00 .400965423185E+00 .413261544986E+00
|
|
.425884669662E+00 .438838424290E+00 .452125904073E+00 .465749598919E+00 .479711313493E+00
|
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.494012080368E+00 .508652065891E+00 .523630468385E+00 .538945408360E+00 .554593810395E+00
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.570571276431E+00 .586871950267E+00 .603488373095E+00 .620411330043E+00 .637629687790E+00
|
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.655130223443E+00 .672897445054E+00 .690913404332E+00 .709157502349E+00 .727606289276E+00
|
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.746233259526E+00 .765008643967E+00 .783899201303E+00 .802868011082E+00 .821874271290E+00
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.840873103926E+00 .859815372474E+00 .878647515689E+00 .897311402598E+00 .915744214059E+00
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.101736696695E+01 .103202230848E+01 .104577440879E+01 .105852013556E+01 .107015312904E+01
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.108056426345E+01 .108964214087E+01 .109727359485E+01 .110334417279E+01 .110773855602E+01
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.111034086656E+01 .111103479748E+01 .110970349292E+01 .110622909255E+01 .110049184676E+01
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.109236870365E+01 .108173126974E+01 .106844305596E+01 .105235594244E+01 .103330583388E+01
|
|
.101111132967E+01
|
|
ae wavefunction
|
|
.903426079727E-03 .932590946507E-03 .962696243219E-03 .993772223665E-03 .102585011047E-02
|
|
.105896212581E-02 .109314152310E-02 .112842261965E-02 .116484083036E-02 .120243270238E-02
|
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.124123595095E-02 .128128949625E-02 .132263350143E-02 .136530941179E-02 .140935999515E-02
|
|
.145482938352E-02 .150176311592E-02 .155020818262E-02 .160021307067E-02 .165182781084E-02
|
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.170510402591E-02 .176009498055E-02 .181685563255E-02 .187544268574E-02 .193591464436E-02
|
|
.199833186918E-02 .206275663520E-02 .212925319111E-02 .219788782053E-02 .226872890502E-02
|
|
.234184698899E-02 .241731484648E-02 .249520754993E-02 .257560254091E-02 .265857970299E-02
|
|
.274422143660E-02 .283261273619E-02 .292384126947E-02 .301799745902E-02 .311517456613E-02
|
|
.321546877714E-02 .331897929205E-02 .342580841576E-02 .353606165178E-02 .364984779851E-02
|
|
.376727904826E-02 .388847108889E-02 .401354320827E-02 .414261840154E-02 .427582348123E-02
|
|
.441328919032E-02 .455515031831E-02 .470154582025E-02 .485261893895E-02 .500851733025E-02
|
|
.516939319154E-02 .533540339340E-02 .550670961469E-02 .568347848080E-02 .586588170535E-02
|
|
.605409623523E-02 .624830439914E-02 .644869405951E-02 .665545876799E-02 .686879792435E-02
|
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.708891693897E-02 .731602739886E-02 .755034723719E-02 .779210090633E-02 .804151955449E-02
|
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.829884120580E-02 .856431094386E-02 .883818109877E-02 .912071143750E-02 .941216935766E-02
|
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.971283008446E-02 .100229768708E-01 .103429012007E-01 .106729029952E-01 .110132908214E-01
|
|
.113643821046E-01 .117265033417E-01 .120999903182E-01 .124851883267E-01 .128824523869E-01
|
|
.132921474683E-01 .137146487126E-01 .141503416586E-01 .145996224665E-01 .150628981434E-01
|
|
.155405867673E-01 .160331177119E-01 .165409318689E-01 .170644818691E-01 .176042323010E-01
|
|
.181606599264E-01 .187342538919E-01 .193255159361E-01 .199349605912E-01 .205631153785E-01
|
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.212105209963E-01 .218777314992E-01 .225653144685E-01 .232738511713E-01 .240039367076E-01
|
|
.247561801439E-01 .255312046318E-01 .263296475096E-01 .271521603858E-01 .279994092022E-01
|
|
.288720742744E-01 .297708503080E-01 .306964463880E-01 .316495859387E-01 .326310066523E-01
|
|
.336414603822E-01 .346817129992E-01 .357525442067E-01 .368547473117E-01 .379891289486E-01
|
|
.391565087510E-01 .403577189683E-01 .415936040227E-01 .428650200018E-01 .441728340822E-01
|
|
.455179238792E-01 .469011767172E-01 .483234888149E-01 .497857643798E-01 .512889146054E-01
|
|
.528338565646E-01 .544215119926E-01 .560528059515E-01 .577286653695E-01 .594500174461E-01
|
|
.612177879156E-01 .630328991591E-01 .648962681569E-01 .668088042707E-01 .687714068457E-01
|
|
.707849626231E-01 .728503429507E-01 .749684007814E-01 .771399674465E-01 .793658491941E-01
|
|
.816468234768E-01 .839836349785E-01 .863769913655E-01 .888275587488E-01 .913359568426E-01
|
|
.939027538069E-01 .965284607564E-01 .992135259236E-01 .101958328460E+00 .104763171860E+00
|
|
.107628276992E+00 .110553774726E+00 .113539698132E+00 .116585974246E+00 .119692415388E+00
|
|
.122858710003E+00 .126084413036E+00 .129368935805E+00 .132711535375E+00 .136111303420E+00
|
|
.139567154554E+00 .143077814139E+00 .146641805549E+00 .150257436897E+00 .153922787213E+00
|
|
.157635692091E+00 .161393728784E+00 .165194200779E+00 .169034121853E+00 .172910199617E+00
|
|
.176818818587E+00 .180756022792E+00 .184717497959E+00 .188698553304E+00 .192694102990E+00
|
|
.196698647275E+00 .200706253451E+00 .204710536597E+00 .208704640264E+00 .212681217156E+00
|
|
.216632409916E+00 .220549832125E+00 .224424549646E+00 .228247062435E+00 .232007286984E+00
|
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.235694539557E+00 .239297520396E+00 .242804299106E+00 .246202301417E+00 .249478297575E+00
|
|
.252618392595E+00 .255608018656E+00 .258431929924E+00 .261074200105E+00 .263518223064E+00
|
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.265746716850E+00 .267741731494E+00 .269484660967E+00 .270956259695E+00 .272136664058E+00
|
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.273005419305E+00 .273541512328E+00 .273723410774E+00 .273529108944E+00 .272936180979E+00
|
|
.271921841794E+00 .270463016256E+00 .268536417071E+00 .266118631842E+00 .263186219750E+00
|
|
.259715818270E+00 .255684260312E+00 .251068702144E+00 .245846762370E+00 .239996672232E+00
|
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.233497437369E+00 .226329011137E+00 .218472479474E+00 .209910257184E+00 .200626295418E+00
|
|
.190606299971E+00 .179837959897E+00 .168311185775E+00 .156018356785E+00 .142954575599E+00
|
|
.129117929876E+00 .114509758940E+00 .991349240125E-01 .830020800783E-01 .661239472024E-01
|
|
.485175787714E-01 .302046237669E-01 .112115797844E-01 -.842996687301E-02 -.286831179892E-01
|
|
-.495054611608E-01 -.708488921857E-01 -.926594649772E-01 -.114877270381E+00 -.137436343358E+00
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.101111132967E+01
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pseudo wavefunction
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-.135262419901E+00
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ae wavefunction
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-.275090554365E-03 -.794188855441E-04 .141242238340E-03 .387856430311E-03 .661250168964E-03
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.543099525335E-02 .599076063583E-02 .655796981447E-02 .712705995325E-02 .769158555356E-02
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.824415252205E-02 .877635209177E-02 .927869497173E-02 .974054608476E-02 .101500602864E-01
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-.135262419901E+00
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pseudo wavefunction
|
|
.491295144486E-08 .523766019005E-08 .558382971501E-08 .595287841412E-08 .634631842688E-08
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.461489796302E-07 .491990763241E-07 .524507612154E-07 .559173577503E-07 .596130699534E-07
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ae wavefunction
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pseudo wavefunction
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.574285918123E-05 .612238040181E-05 .652697988519E-05 .695831440317E-05 .741815013054E-05
|
|
.790836986251E-05 .843098070739E-05 .898812228561E-05 .958207546833E-05 .102152716909E-04
|
|
.108903028790E-04 .116099320269E-04 .123771044720E-04 .131949599088E-04 .140668451928E-04
|
|
.149963279845E-04 .159872112890E-04 .170435489488E-04 .181696621520E-04 .193701570231E-04
|
|
.206499433639E-04 .220142546223E-04 .234686691655E-04 .250191329445E-04 .266719836378E-04
|
|
.284339763699E-04 .303123111069E-04 .323146618362E-04 .344492076437E-04 .367246658119E-04
|
|
.391503270652E-04 .417360931015E-04 .444925165533E-04 .474308435330E-04 .505630589250E-04
|
|
.539019345975E-04 .574610807162E-04 .612550003554E-04 .652991476080E-04 .696099894150E-04
|
|
.742050713402E-04 .791030875333E-04 .843239551367E-04 .898888934040E-04 .958205078147E-04
|
|
.102142879483E-03 .108881660176E-03 .116064173266E-03 .123719520970E-03 .131878698233E-03
|
|
.140574713640E-03 .149842717740E-03 .159720139217E-03 .170246829314E-03 .181465214973E-03
|
|
.193420461142E-03 .206160642740E-03 .219736926752E-03 .234203764977E-03 .249619097933E-03
|
|
.266044570445E-03 .283545759444E-03 .302192414512E-03 .322058711700E-03 .343223521136E-03
|
|
.365770688942E-03 .389789333936E-03 .415374159592E-03 .442625781658E-03 .471651071824E-03
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.502563517718E-03 .535483599478E-03 .570539182993E-03 .607865929846E-03 .647607723781E-03
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.689917113398E-03 .734955770527E-03 .782894963514E-03 .833916044340E-03 .888210948176E-03
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|
.945982703546E-03 .100744595084E-02 .107282746634E-02 .114236668837E-02 .121631624131E-02
|
|
.129494245264E-02 .137852585683E-02 .146736167932E-02 .156176029203E-02 .166204763075E-02
|
|
.176856556312E-02 .188167219373E-02 .200174209124E-02 .212916641936E-02 .226435295156E-02
|
|
.240772594553E-02 .255972585041E-02 .272080881566E-02 .289144596605E-02 .307212240212E-02
|
|
.326333587999E-02 .346559511809E-02 .367941767113E-02 .390532730413E-02 .414385079024E-02
|
|
.439551404659E-02 .466083751157E-02 .494033065499E-02 .523448549956E-02 .554376901769E-02
|
|
.586861425186E-02 .620940998950E-02 .656648880484E-02 .694011325979E-02 .733046003432E-02
|
|
.773760173330E-02 .816148609241E-02 .860191227899E-02 .905850395705E-02 .953067875659E-02
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.100176137587E-01 .105182065785E-01 .110310315980E-01 .115542908739E-01 .120857592168E-01
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.126227229147E-01 .131619115530E-01 .136994223662E-01 .142306365476E-01 .147501269400E-01
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.152515565396E-01 .157275672632E-01 .161696584621E-01 .165680547162E-01 .169115625063E-01
|
|
.171874154530E-01 .173811079192E-01 .174762169095E-01 .174542123618E-01 .172942561200E-01
|
|
.169729901001E-01 .164643144234E-01 .157391565919E-01 .147652331299E-01 .135068055290E-01
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|
.119244328196E-01 .997472369826E-02 .761009189248E-02 .477851942684E-02 .142333376050E-02
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-.251699346417E-02 -.710901588593E-02 -.124244365595E-01 -.185401685636E-01 -.255383074857E-01
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-.335059824660E-01 -.425350407509E-01 -.527215051556E-01 -.641647235923E-01 -.769661040085E-01
|
|
-.912272959660E-01 -.107047641277E+00 -.124520670883E+00 -.143729374906E+00 -.164739920643E+00
|
|
-.187587212879E+00
|
|
ae wavefunction
|
|
-.416266037052E-08 -.441639107473E-08 -.468421375722E-08 -.496699228294E-08 -.526564019176E-08
|
|
-.558112382206E-08 -.591446562661E-08 -.626674769107E-08 -.663911546796E-08 -.703278174034E-08
|
|
-.744903083018E-08 -.788922306718E-08 -.835479953515E-08 -.884728711374E-08 -.936830383482E-08
|
|
-.991956457379E-08 -.105028870974E-07 -.111201984916E-07 -.117735419928E-07 -.124650842509E-07
|
|
-.131971230488E-07 -.139720955114E-07 -.147925868331E-07 -.156613395584E-07 -.165812634523E-07
|
|
-.175554459968E-07 -.185871635558E-07 -.196798932511E-07 -.208373255959E-07 -.220633779343E-07
|
|
-.233622087403E-07 -.247382328317E-07 -.261961375575E-07 -.277409000239E-07 -.293778054247E-07
|
|
-.311124665491E-07 -.329508445430E-07 -.348992710055E-07 -.369644715069E-07 -.391535906218E-07
|
|
-.414742185750E-07 -.439344196043E-07 -.465427621541E-07 -.493083510164E-07 -.522408615471E-07
|
|
-.553505760914E-07 -.586484227636E-07 -.621460167311E-07 -.658557041683E-07 -.697906090516E-07
|
|
-.739646829799E-07 -.783927582173E-07 -.830906041665E-07 -.880749874949E-07 -.933637361497E-07
|
|
-.989758075143E-07 -.104931360972E-06 -.111251835167E-06 -.117960030253E-06 -.125080195475E-06
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-.132638122397E-06 -.140661244173E-06 -.149178741219E-06 -.158221653727E-06 -.167823001437E-06
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|
-.178017911151E-06 -.188843752475E-06 -.200340282327E-06 -.212549798765E-06 -.225517304735E-06
|
|
-.239290682379E-06 -.253920878574E-06 -.269462102417E-06 -.285972035428E-06 -.303512055276E-06
|
|
-.322147473889E-06 -.341947790876E-06 -.362986963210E-06 -.385343692239E-06 -.409101729090E-06
|
|
-.434350199663E-06 -.461183950434E-06 -.489703916387E-06 -.520017512483E-06 -.552239050137E-06
|
|
-.586490180283E-06 -.622900364704E-06 -.661607377385E-06 -.702757837796E-06 -.746507778075E-06
|
|
-.793023246245E-06 -.842480947718E-06 -.895068927439E-06 -.950987295229E-06 -.101044899698E-05
|
|
-.107368063455E-05 -.114092333736E-05 -.121243368885E-05 -.128848471123E-05 -.136936691202E-05
|
|
-.145538939623E-05 -.154688104806E-05 -.164419178651E-05 -.174769389925E-05 -.185778345954E-05
|
|
-.197488183112E-05 -.209943726649E-05 -.223192660403E-05 -.237285706989E-05 -.252276819098E-05
|
|
-.268223382537E-05 -.285186431730E-05 -.303230878393E-05 -.322425754158E-05 -.342844467953E-05
|
|
-.364565078996E-05 -.387670586293E-05 -.412249235596E-05 -.438394844797E-05 -.466207148820E-05
|
|
-.495792165086E-05 -.527262580719E-05 -.560738162681E-05 -.596346192108E-05 -.634221924161E-05
|
|
-.674509074789E-05 -.717360335821E-05 -.762937919930E-05 -.811414137011E-05 -.862972003638E-05
|
|
-.917805887286E-05 -.976122187115E-05 -.103814005314E-04 -.110409214570E-04 -.117422543725E-04
|
|
-.124880205841E-04 -.132810019055E-04 -.141241500693E-04 -.150205966472E-04 -.159736635014E-04
|
|
-.169868737919E-04 -.180639635617E-04 -.192088939260E-04 -.204258638892E-04 -.217193238154E-04
|
|
-.230939895766E-04 -.245548574049E-04 -.261072194726E-04 -.277566802264E-04 -.295091734985E-04
|
|
-.313709804202E-04 -.333487481587E-04 -.354495095012E-04 -.376807033047E-04 -.400501958307E-04
|
|
-.425663029823E-04 -.452378134551E-04 -.480740128160E-04 -.510847085140E-04 -.542802558296E-04
|
|
-.576715847586E-04 -.612702278253E-04 -.650883488123E-04 -.691387723861E-04 -.734350145919E-04
|
|
-.779913141811E-04 -.828226647242E-04 -.879448474532E-04 -.933744647626E-04 -.991289742859E-04
|
|
-.105226723448E-03 -.111686984381E-03 -.118529989061E-03 -.125776964522E-03 -.133450167960E-03
|
|
-.141572921531E-03 -.150169646606E-03 -.159265897232E-03 -.168888392501E-03 -.179065047501E-03
|
|
-.189825002490E-03 -.201198649868E-03 -.213217658517E-03 -.225914994996E-03 -.239324941034E-03
|
|
-.253483106719E-03 -.268426438713E-03 -.284193222749E-03 -.300823079611E-03 -.318356953724E-03
|
|
-.336837093382E-03 -.356307021584E-03 -.376811496349E-03 -.398396459273E-03 -.421108971028E-03
|
|
-.444997132360E-03 -.470109989065E-03 -.496497419289E-03 -.524210001403E-03 -.553298860561E-03
|
|
-.583815491943E-03 -.615811558553E-03 -.649338661307E-03 -.684448079034E-03 -.721190475868E-03
|
|
-.759615573394E-03 -.799771784779E-03 -.841705808009E-03 -.885462175232E-03 -.931082755114E-03
|
|
-.978606205021E-03 -.102806736976E-02 -.107949662357E-02 -.113291915197E-02 -.118835417019E-02
|
|
-.124581407472E-02 -.130530352472E-02 -.136681845021E-02 -.143034498375E-02 -.149585831291E-02
|
|
-.156332145080E-02 -.163268392229E-02 -.170388036403E-02 -.177682903662E-02 -.185143024792E-02
|
|
-.192756468716E-02 -.200509167022E-02 -.208384729706E-02 -.216364252393E-02 -.224426115338E-02
|
|
-.232545774740E-02 -.240695547002E-02 -.248844386823E-02 -.256957660213E-02 -.264996913813E-02
|
|
-.272919642158E-02 -.280679054815E-02 -.288223845565E-02 -.295497965878E-02 -.302440404835E-02
|
|
-.308984977227E-02 -.315060120777E-02 -.320588702305E-02 -.325487831648E-02 -.329668681628E-02
|
|
-.333036313361E-02 -.335489509189E-02 -.336920620789E-02 -.337215446474E-02 -.336253157946E-02
|
|
-.333906300407E-02 -.330040889419E-02 -.324516622111E-02 -.317187210451E-02 -.307900833813E-02
|
|
-.296500702059E-02 -.282825721881E-02 -.266711266915E-02 -.247990061180E-02 -.226493191782E-02
|
|
-.202051269015E-02 -.174495751503E-02 -.143660452597E-02 -.109383243397E-02 -.715079678520E-03
|
|
-.298865863836E-03 .156184340363E-03 .651314638407E-03 .118760767881E-02 .176595253408E-02
|
|
.238700886229E-02 .305116752040E-02 .375850740286E-02 .450874828865E-02 .530119949713E-02
|
|
.613470417727E-02 .700757908785E-02 .791754976660E-02 .886168103332E-02 .983630282353E-02
|
|
.108369314011E-01 .118581860445E-01 .128937013361E-01 .139360351964E-01 .149765727907E-01
|
|
.160054263875E-01 .170113311731E-01 .179815369424E-01 .189016955389E-01 .197557439639E-01
|
|
.205257833255E-01 .211919543209E-01 .217323108335E-01 .221226944758E-01 .223366144130E-01
|
|
.223451382567E-01 .221168004571E-01 .216175325545E-01 .208106112311E-01 .196566007261E-01
|
|
.181132381969E-01 .161352001866E-01 .136737481197E-01 .106763928475E-01 .708681137928E-02
|
|
.284511242663E-02 -.211172973312E-02 -.784953617008E-02 -.144367581750E-01 -.219443917805E-01
|
|
-.304458688051E-01 -.400168877474E-01 -.507351939728E-01 -.626803312990E-01 -.759333832365E-01
|
|
-.905767138464E-01 -.106693710463E+00 -.124368525245E+00 -.143685810022E+00 -.164730438713E+00
|
|
-.187587212879E+00
|
|
End of Dataset
|
|
PAW_PBE S 17Jan2003
|
|
6.00000000000000000
|
|
parameters from PSCTR are:
|
|
VRHFIN =S : s2p4
|
|
LEXCH = PE
|
|
EATOM = 276.8230 eV, 20.3459 Ry
|
|
|
|
TITEL = PAW_PBE S 17Jan2003
|
|
LULTRA = F use ultrasoft PP ?
|
|
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
|
|
RPACOR = 1.500 partial core radius
|
|
POMASS = 32.066; ZVAL = 6.000 mass and valenz
|
|
RCORE = 1.900 outmost cutoff radius
|
|
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
|
|
ENMAX = 280.000; ENMIN = 194.016 eV
|
|
ICORE = 2 local potential
|
|
LCOR = T correct aug charges
|
|
LPAW = T paw PP
|
|
EAUG = 335.092
|
|
DEXC = .000
|
|
RMAX = 2.867 core radius for proj-oper
|
|
RAUG = 1.300 factor for augmentation sphere
|
|
RDEP = 1.954 radius for radial grids
|
|
QCUT = -4.360; QGAM = 8.721 optimization parameters
|
|
|
|
Description
|
|
l E TYP RCUT TYP RCUT
|
|
0 .000 23 1.900
|
|
0 .000 23 1.900
|
|
1 .000 23 1.900
|
|
1 .000 23 1.900
|
|
2 .000 23 1.900
|
|
Error from kinetic energy argument (eV)
|
|
NDATA = 100
|
|
STEP = 20.000 1.050
|
|
72.2 68.7 66.9 63.4 61.7 58.3 55.0 53.3
|
|
50.2 47.1 45.6 42.7 39.9 37.2 34.7 32.3
|
|
30.0 27.8 25.8 22.9 21.2 19.6 17.3 15.9
|
|
14.6 12.8 11.3 10.3 9.01 7.85 6.83 5.92
|
|
5.13 4.43 3.82 3.28 2.67 2.28 1.84 1.56
|
|
1.25 .993 .784 .615 .478 .369 .283 .200
|
|
.149 .102 .687E-01 .494E-01 .323E-01 .209E-01 .127E-01 .884E-02
|
|
.671E-02 .553E-02 .514E-02 .503E-02 .493E-02 .472E-02 .435E-02 .377E-02
|
|
.320E-02 .254E-02 .195E-02 .149E-02 .113E-02 .946E-03 .844E-03 .805E-03
|
|
.781E-03 .741E-03 .665E-03 .575E-03 .467E-03 .373E-03 .300E-03 .263E-03
|
|
.244E-03 .234E-03 .219E-03 .193E-03 .161E-03 .131E-03 .111E-03 .987E-04
|
|
.931E-04 .872E-04 .769E-04 .651E-04 .532E-04 .466E-04 .433E-04 .405E-04
|
|
.356E-04 .300E-04 .251E-04 .228E-04
|
|
END of PSCTR-controll parameters
|
|
local part
|
|
98.2657514061040160
|
|
.25157647E+02 .25164097E+02 .25172628E+02 .25186826E+02 .25206659E+02
|
|
.25232079E+02 .25263022E+02 .25299405E+02 .25341124E+02 .25388054E+02
|
|
.25440045E+02 .25496927E+02 .25558504E+02 .25624560E+02 .25694856E+02
|
|
.25769137E+02 .25847125E+02 .25928528E+02 .26013036E+02 .26100324E+02
|
|
.26190051E+02 .26281860E+02 .26375379E+02 .26470219E+02 .26565978E+02
|
|
.26662235E+02 .26758558E+02 .26854497E+02 .26949591E+02 .27043367E+02
|
|
.27135341E+02 .27225020E+02 .27311902E+02 .27395479E+02 .27475240E+02
|
|
.27550666E+02 .27621239E+02 .27686439E+02 .27745745E+02 .27798640E+02
|
|
.27844611E+02 .27883150E+02 .27913758E+02 .27935945E+02 .27949234E+02
|
|
.27953161E+02 .27947278E+02 .27931156E+02 .27904385E+02 .27866578E+02
|
|
.27817369E+02 .27756421E+02 .27683420E+02 .27598084E+02 .27500159E+02
|
|
.27389424E+02 .27265693E+02 .27128812E+02 .26978666E+02 .26815176E+02
|
|
.26638300E+02 .26448037E+02 .26244425E+02 .26027542E+02 .25797505E+02
|
|
.25554473E+02 .25298644E+02 .25030259E+02 .24749594E+02 .24456969E+02
|
|
.24152740E+02 .23837301E+02 .23511082E+02 .23174550E+02 .22828205E+02
|
|
.22472578E+02 .22108230E+02 .21735753E+02 .21355762E+02 .20968899E+02
|
|
.20575824E+02 .20177220E+02 .19773783E+02 .19366226E+02 .18955273E+02
|
|
.18541655E+02 .18126109E+02 .17709377E+02 .17292198E+02 .16875310E+02
|
|
.16459445E+02 .16045325E+02 .15633662E+02 .15225153E+02 .14820479E+02
|
|
.14420299E+02 .14025254E+02 .13635957E+02 .13252997E+02 .12876932E+02
|
|
.12508292E+02 .12147572E+02 .11795234E+02 .11451704E+02 .11117372E+02
|
|
.10792588E+02 .10477664E+02 .10172872E+02 .98784452E+01 .95945735E+01
|
|
.93214083E+01 .90590596E+01 .88075971E+01 .85670509E+01 .83374114E+01
|
|
.81186311E+01 .79106248E+01 .77132711E+01 .75264139E+01 .73498637E+01
|
|
.71833995E+01 .70267703E+01 .68796973E+01 .67418759E+01 .66129774E+01
|
|
.64926519E+01 .63805300E+01 .62762251E+01 .61793363E+01 .60894501E+01
|
|
.60061434E+01 .59289854E+01 .58575404E+01 .57913701E+01 .57300356E+01
|
|
.56731002E+01 .56201312E+01 .55707022E+01 .55243951E+01 .54808018E+01
|
|
.54395266E+01 .54001872E+01 .53624167E+01 .53258651E+01 .52902004E+01
|
|
.52551097E+01 .52203007E+01 .51855020E+01 .51504642E+01 .51149604E+01
|
|
.50787865E+01 .50417616E+01 .50037278E+01 .49645507E+01 .49241186E+01
|
|
.48823425E+01 .48391558E+01 .47945134E+01 .47483910E+01 .47007846E+01
|
|
.46517094E+01 .46011988E+01 .45493031E+01 .44960887E+01 .44416366E+01
|
|
.43860412E+01 .43294088E+01 .42718562E+01 .42135096E+01 .41545028E+01
|
|
.40949759E+01 .40350741E+01 .39749459E+01 .39147420E+01 .38546139E+01
|
|
.37947124E+01 .37351867E+01 .36761827E+01 .36178423E+01 .35603021E+01
|
|
.35036925E+01 .34481366E+01 .33937495E+01 .33406379E+01 .32888986E+01
|
|
.32386191E+01 .31898760E+01 .31427356E+01 .30972530E+01 .30534722E+01
|
|
.30114260E+01 .29711360E+01 .29326127E+01 .28958557E+01 .28608539E+01
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|
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|
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|
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|
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|
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|
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|
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.11423756E+00 .11400657E+00 .11376975E+00 .11352722E+00 .11327916E+00
|
|
gradient corrections used for XC
|
|
5
|
|
core charge-density (partial)
|
|
.46517955E+00 .46502850E+00 .46457563E+00 .46382176E+00 .46276827E+00
|
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|
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|
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|
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|
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|
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|
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|
|
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|
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|
|
.16715603E+00 .16068291E+00 .15432364E+00 .14808272E+00 .14196430E+00
|
|
.13597217E+00 .13010979E+00 .12438028E+00 .11878639E+00 .11333057E+00
|
|
.10801491E+00 .10284120E+00 .97810885E-01 .92925119E-01 .88184743E-01
|
|
.83590303E-01 .79142061E-01 .74839999E-01 .70683833E-01 .66673023E-01
|
|
.62806780E-01 .59084079E-01 .55503672E-01 .52064096E-01 .48763687E-01
|
|
.45600588E-01 .42572765E-01 .39678017E-01 .36913986E-01 .34278171E-01
|
|
.31767938E-01 .29380532E-01 .27113089E-01 .24962648E-01 .22926158E-01
|
|
.21000494E-01 .19182464E-01 .17468822E-01 .15856275E-01 .14341494E-01
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atomic pseudo charge-density
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19.8421228800786942 T
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Non local Part
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0 2 1.51699530819991235
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Real Space Part
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Reciprocal Space Part
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Real Space Part
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Non local Part
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1 2 1.51699530819991235
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Reciprocal Space Part
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Real Space Part
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Reciprocal Space Part
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Real Space Part
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.93334266E+00 .72446862E+00 .52426650E+00 .34107970E+00 .18062107E+00
|
|
.46247824E-01 -.60716908E-01 -.14063516E+00 -.19519592E+00 -.22706362E+00
|
|
-.23954698E+00 -.23629920E+00 -.22105735E+00 -.19742653E+00 -.16871109E+00
|
|
-.13779303E+00 -.10705557E+00 -.78347846E-01 -.52985575E-01 -.31781400E-01
|
|
PAW radial sets
|
|
321 0.969806103663615193
|
|
(5E20.12)
|
|
augmentation charges (non sperical)
|
|
-.318674243552E+00 -.919995473548E-03 -.142540412228E+00 -.103477976031E-02 -.919995473548E-03
|
|
-.541592695145E-04 .314010026000E-03 -.563348249757E-04 -.142540412228E+00 .314010026000E-03
|
|
-.518290300659E-01 .104829072269E-02 -.103477976031E-02 -.563348249757E-04 .104829072269E-02
|
|
-.273897875217E-04
|
|
uccopancies in atom
|
|
.200000000114E+01 .000000000000E+00 .000000000000E+00 .000000000000E+00 .000000000000E+00
|
|
.000000000000E+00 .000000000000E+00 .000000000000E+00 .000000000000E+00 .000000000000E+00
|
|
.133333333377E+01 .000000000000E+00 .000000000000E+00 .000000000000E+00 .000000000000E+00
|
|
.000000000000E+00
|
|
grid
|
|
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|
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|
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|
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|
|
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|
|
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|
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|
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|
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|
|
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|
|
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|
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|
|
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|
|
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|
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|
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|
|
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|
|
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|
|
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|
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|
|
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|
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|
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|
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.580378949488E-01 .599251425057E-01 .618737586451E-01 .638857389201E-01 .659631437743E-01
|
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|
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.103390291539E+01
|
|
aepotential
|
|
.224582194686E+05 .223544025689E+05 .222109614484E+05 .220288516650E+05 .218094114095E+05
|
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.215542295034E+05 .212651316939E+05 .209441532821E+05 .205935109980E+05 .202155729183E+05
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.125096931095E+05 .120365070482E+05 .115737913922E+05 .111223897964E+05 .106830001429E+05
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|
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.159166198992E+02 .119499027582E+02 .807129407644E+01 .427950607500E+01 .571831785103E+00
|
|
-.305468569975E+01 -.660127265654E+01 -.100645824244E+02 -.134332263258E+02 -.166842970739E+02
|
|
-.197809916298E+02 -.226727238563E+02 -.252989402941E+02 -.275970052742E+02 -.295131676101E+02
|
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-.310143027097E+02 -.320974364708E+02 -.327942245882E+02 -.331684614710E+02 -.333063178408E+02
|
|
-.333014212576E+02 -.332393195736E+02 -.331864671272E+02 -.331865988050E+02 -.332636600413E+02
|
|
-.334280091155E+02 -.336825850306E+02 -.340272346643E+02 -.344609435132E+02 -.349825570308E+02
|
|
-.355907398379E+02 -.362837256858E+02 -.370591423321E+02 -.379139913191E+02 -.388447539251E+02
|
|
-.398475601636E+02 -.409183642590E+02 -.420530908710E+02 -.432477364794E+02 -.444984240256E+02
|
|
-.458014158676E+02 -.471530920755E+02 -.485499001757E+02 -.499882802167E+02 -.514645665334E+02
|
|
-.529748654412E+02 -.545149067943E+02 -.560798673796E+02 -.576641662464E+02 -.592612373134E+02
|
|
-.608632942017E+02 -.624611173239E+02 -.640439139611E+02 -.655993263946E+02 -.671136857361E+02
|
|
-.685726214837E+02 -.699621271493E+02 -.712701498980E+02 -.724887089824E+02 -.736164647896E+02
|
|
-.746615022799E+02 -.756436321048E+02 -.765943839787E+02 -.775504776151E+02 -.785341380347E+02
|
|
-.795167503314E+02 -.803813762436E+02 -.809309058176E+02 -.809848484528E+02 -.805190616275E+02
|
|
-.797071390538E+02 -.787954527897E+02 -.779444215585E+02 -.771893398543E+02 -.764977342250E+02
|
|
-.758270217934E+02 -.751477316618E+02 -.744449634919E+02 -.737134002373E+02 -.729524450518E+02
|
|
-.721630224404E+02 -.713459459955E+02 -.705013787020E+02 -.696289045529E+02 -.687278452109E+02
|
|
-.677975995382E+02 -.668379039751E+02 -.658489884530E+02 -.648316401275E+02 -.637871993841E+02
|
|
-.627175116258E+02
|
|
core charge-density
|
|
.952520697632E-04 .101495377415E-03 .108147645777E-03 .115235637048E-03 .122787862144E-03
|
|
.130834694714E-03 .139408492560E-03 .148543726945E-03 .158277120294E-03 .168647792836E-03
|
|
.179697418765E-03 .191470392516E-03 .204014005840E-03 .217378636340E-03 .231617948228E-03
|
|
.246789106080E-03 .262953002428E-03 .280174500071E-03 .298522690063E-03 .318071166369E-03
|
|
.338898318266E-03 .361087641620E-03 .384728070260E-03 .409914328708E-03 .436747307660E-03
|
|
.465334463646E-03 .495790244425E-03 .528236541740E-03 .562803173199E-03 .599628395097E-03
|
|
.638859448183E-03 .680653138431E-03 .725176455049E-03 .772607228076E-03 .823134828072E-03
|
|
.876960910554E-03 .934300208007E-03 .995381372450E-03 .106044787175E-02 .112975894305E-02
|
|
.120359060687E-02 .128223674575E-02 .136601025135E-02 .145524424439E-02 .155029337184E-02
|
|
.165153518636E-02 .175937161282E-02 .187423050750E-02 .199656731565E-02 .212686683337E-02
|
|
.226564508032E-02 .241345129012E-02 .257087002538E-02 .273852342534E-02 .291707359380E-02
|
|
.310722513626E-02 .330972785485E-02 .352537961105E-02 .375502936589E-02 .399958040854E-02
|
|
.425999378440E-02 .453729193468E-02 .483256255993E-02 .514696272084E-02 .548172319020E-02
|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
.124994261074E-02
|
|
kinetic energy-density
|
|
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.258761852624E+00
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|
pspotential
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|
-.831473158623E+02 -.831488247770E+02 -.831502861706E+02 -.831517015392E+02 -.831530723332E+02
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|
-.831543999566E+02 -.831556857682E+02 -.831569310851E+02 -.831581371829E+02 -.831593052962E+02
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-.831736996292E+02 -.831743776270E+02 -.831750342722E+02 -.831756702372E+02 -.831762861734E+02
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-.831869847730E+02 -.831872443658E+02 -.831874957822E+02 -.831877392798E+02 -.831879751079E+02
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-.627176355513E+02
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core charge-density (pseudized)
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.124994261074E-02
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pseudo wavefunction
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.114943441925E+01 .116450492059E+01 .117840193536E+01 .119100379409E+01 .120218718935E+01
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.121182839300E+01 .121980465701E+01 .122599579296E+01 .123028591577E+01 .123256532534E+01
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.123273248527E+01 .123069603939E+01 .122637678614E+01 .121970950569E+01 .121064450725E+01
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|
|
.952594839351E+00
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ae wavefunction
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.107659423695E-02 .111131685575E-02 .114715796012E-02 .118415348766E-02 .122234052492E-02
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.126175734377E-02 .130244343891E-02 .134443956647E-02 .138778778384E-02 .143253149072E-02
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.382689928131E-02 .394994882880E-02 .407693749059E-02 .420799022040E-02 .434323585965E-02
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-.114961444790E+00 -.139559541635E+00 -.164484288082E+00 -.189651365397E+00 -.214969483439E+00
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-.541455855402E+00 -.549649835710E+00 -.555506399213E+00 -.558888145405E+00 -.559665351126E+00
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-.557717342758E+00 -.552933870369E+00 -.545216472285E+00 -.534479818437E+00 -.520653020651E+00
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-.503680897682E+00 -.483525182365E+00 -.460165657605E+00 -.433601207146E+00 -.403850766092E+00
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-.370954155025E+00 -.334972780360E+00 -.295990182402E+00 -.254112411672E+00 -.209468213664E+00
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-.162209002796E+00 -.112508608288E+00 -.605627785144E-01 -.658843632674E-02 .491773143287E-01
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.115768317711E+01 .115476776354E+01 .114742611096E+01 .113579292007E+01 .112004013613E+01
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.110037446560E+01 .107703428897E+01 .105028608274E+01 .102042046908E+01 .987748008028E+00
|
|
.952594839351E+00
|
|
pseudo wavefunction
|
|
.205185129118E-05 .211857237575E-05 .218746306348E-05 .225859390443E-05 .233203774280E-05
|
|
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.628862480014E-05 .649311517103E-05 .670425505669E-05 .692226068254E-05 .714735530512E-05
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.154271684979E-03 .159287928713E-03 .164467259301E-03 .169814977012E-03 .175336554172E-03
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.181037640731E-03 .186924070007E-03 .193001864609E-03 .199277242558E-03 .205756623598E-03
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.249303582215E-03 .257409103123E-03 .265778073469E-03 .274419047689E-03 .283340857153E-03
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.292552619042E-03 .302063745508E-03 .311883953109E-03 .322023272547E-03 .332492058696E-03
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.343301000946E-03 .354461133854E-03 .365983848128E-03 .377880901937E-03 .390164432563E-03
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.675622911788E-02 .694726144640E-02 .714163174679E-02 .733916138872E-02 .753963740025E-02
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.113854397480E-01 .114474126397E-01 .114809727732E-01 .114822280443E-01 .114468750682E-01
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.113701590738E-01 .112468300437E-01 .110710947581E-01 .108365643767E-01 .105361971601E-01
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-.270883306521E-06 -.198262546141E-02 -.421948503858E-02 -.673681808672E-02 -.956295548716E-02
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-.349272761062E-01 -.409370309411E-01 -.475825221309E-01 -.549171356077E-01 -.629960599740E-01
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-.718754249642E-01 -.816110774316E-01 -.922568997723E-01 -.103862559776E+00 -.116470565520E+00
|
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-.130107022393E+00
|
|
ae wavefunction
|
|
.606316401435E-05 .625871475223E-05 .646056455665E-05 .666891581930E-05 .688397740248E-05
|
|
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|
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|
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|
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|
-.116508262265E+00 -.135314912725E+00 -.155774157137E+00 -.177970077480E+00 -.201989266493E+00
|
|
-.227921132654E+00
|
|
End of Dataset
|