PAW_PBE C_GW_new 19Mar2012
4.00000000000000
parameters from PSCTR are:
VRHFIN =C: s2p2
LEXCH = PE
EATOM = 147.1560 eV, 10.8157 Ry
TITEL = PAW_PBE C_GW_new 19Mar2012
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.800 partial core radius
POMASS = 12.011; ZVAL = 4.000 mass and valenz
RCORE = 1.600 outmost cutoff radius
RWIGS = 1.600; RWIGS = 0.847 wigner-seitz radius (au A)
ENMAX = 413.992; ENMIN = 310.494 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 1213.930
DEXC = 0.000
RMAX = 1.630 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.601 radius for radial grids
RDEPT = 1.200 core radius for aug-charge
Atomic configuration
5 entries
n l j E occ.
1 0 0.50 -273.3789 2.0000
2 0 0.50 -13.7508 2.0000
2 1 0.50 -5.2854 2.0000
3 2 1.50 -5.4423 0.0000
4 3 2.50 -5.4423 0.0000
Description
l E TYP RCUT TYP RCUT
0 -13.7508457 23 1.200
0 -7.5219285 23 1.200
0 272.1165200 23 1.300
1 -5.2854382 23 1.500
1 108.8466080 23 1.500
2 27.2116520 23 1.500
2 190.4815640 23 1.600
3 54.4233040 23 1.400
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050
51.3 49.5 48.6 46.8 45.9 44.1 42.4 41.6
39.9 38.2 37.4 35.8 34.3 32.8 31.4 30.0
28.6 27.3 26.1 24.3 23.2 22.1 20.5 19.6
18.6 17.3 16.0 15.2 14.1 13.1 12.1 11.1
10.3 9.47 8.72 8.02 7.15 6.55 5.82 5.31
4.69 4.13 3.63 3.17 2.76 2.40 2.07 1.72
1.47 1.20 0.971 0.815 0.650 0.512 0.380 0.292
0.222 0.158 0.110 0.748E-01 0.504E-01 0.337E-01 0.227E-01 0.149E-01
0.111E-01 0.869E-02 0.756E-02 0.700E-02 0.657E-02 0.614E-02 0.551E-02 0.474E-02
0.392E-02 0.314E-02 0.237E-02 0.184E-02 0.143E-02 0.118E-02 0.104E-02 0.993E-03
0.959E-03 0.910E-03 0.829E-03 0.707E-03 0.570E-03 0.442E-03 0.343E-03 0.275E-03
0.245E-03 0.238E-03 0.236E-03 0.227E-03 0.202E-03 0.169E-03 0.131E-03 0.102E-03
0.851E-04 0.796E-04 0.787E-04 0.761E-04
END of PSCTR-controll parameters
local part
117.163011291893
0.38215767E+01 0.38209695E+01 0.38237531E+01 0.38283972E+01 0.38349091E+01
0.38432983E+01 0.38535768E+01 0.38657581E+01 0.38798574E+01 0.38958907E+01
0.39138749E+01 0.39338269E+01 0.39557636E+01 0.39797016E+01 0.40056566E+01
0.40336436E+01 0.40636763E+01 0.40957670E+01 0.41299262E+01 0.41661626E+01
0.42044826E+01 0.42448897E+01 0.42873845E+01 0.43319641E+01 0.43786218E+01
0.44273463E+01 0.44781218E+01 0.45309272E+01 0.45857359E+01 0.46425152E+01
0.47012263E+01 0.47618241E+01 0.48242566E+01 0.48884648E+01 0.49543830E+01
0.50219379E+01 0.50910492E+01 0.51616292E+01 0.52335828E+01 0.53068074E+01
0.53811932E+01 0.54566230E+01 0.55329725E+01 0.56101102E+01 0.56878979E+01
0.57661908E+01 0.58448377E+01 0.59236816E+01 0.60025597E+01 0.60813042E+01
0.61597426E+01 0.62376979E+01 0.63149898E+01 0.63914345E+01 0.64668456E+01
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0.66199579E-01 0.66094486E-01 0.65992195E-01 0.65892331E-01 0.65794509E-01
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0.60241842E-01 0.60066464E-01 0.59892621E-01 0.59720646E-01 0.59550861E-01
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0.57900434E-01 0.57774533E-01 0.57652966E-01 0.57535703E-01 0.57422682E-01
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0.53628483E-01 0.53496202E-01 0.53361809E-01 0.53225529E-01 0.53087603E-01
gradient corrections used for XC
5
core charge-density (partial)
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kinetic energy density (partial)
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0.25755719E-04 0.40666922E-04 0.55179119E-04 0.69263192E-04 0.82891678E-04
0.96038812E-04 0.10868055E-03 0.12079461E-03 0.13236047E-03 0.14335940E-03
0.15377447E-03 0.16359055E-03 0.17279431E-03 0.18137424E-03 0.18932063E-03
0.19662554E-03 0.20328281E-03 0.20928802E-03 0.21463850E-03 0.21933327E-03
0.22337301E-03 0.22676005E-03 0.22949832E-03 0.23159329E-03 0.23305197E-03
0.23388282E-03 0.23409571E-03 0.23370190E-03 0.23271394E-03 0.23114566E-03
0.22901205E-03 0.22632927E-03 0.22311454E-03 0.21938610E-03 0.21516312E-03
0.21046567E-03 0.20531462E-03 0.19973160E-03 0.19373890E-03 0.18735945E-03
0.18061669E-03 0.17353455E-03 0.16613738E-03 0.15844984E-03 0.15049686E-03
0.14230360E-03 0.13389534E-03 0.12529742E-03 0.11653521E-03 0.10763400E-03
0.98618966E-04 0.89515122E-04 0.80347230E-04 0.71139758E-04 0.61916825E-04
0.52702147E-04 0.43518984E-04 0.34390091E-04 0.25337669E-04 0.16383325E-04
0.75480243E-05 -0.11479492E-05 -0.96850291E-05 -0.18044403E-04 -0.26208046E-04
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0.30516404E-04 0.34702141E-04 0.38731505E-04 0.42596858E-04 0.46291100E-04
0.49807674E-04 0.53140576E-04 0.56284358E-04 0.59234139E-04 0.61985598E-04
0.64534985E-04 0.66879117E-04 0.69015373E-04 0.70941700E-04 0.72656602E-04
0.74159136E-04 0.75448907E-04 0.76526060E-04 0.77391269E-04 0.78045731E-04
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0.62633493E-04 0.60322618E-04 0.57894150E-04 0.55356048E-04 0.52716419E-04
0.49983499E-04 0.47165628E-04 0.44271231E-04 0.41308792E-04 0.38286836E-04
0.35213903E-04 0.32098531E-04 0.28949228E-04 0.25774462E-04 0.22582629E-04
0.19382041E-04 0.16180904E-04 0.12987300E-04 0.98091673E-05 0.66542848E-05
0.35302541E-05 0.44448353E-06 -0.25958270E-05 -0.55837011E-05 -0.85123996E-05
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0.21907120E-05 0.40715971E-05 0.59159345E-05 0.77195973E-05 0.94786178E-05
0.11189196E-04 0.12847706E-04 0.14450702E-04 0.15994925E-04 0.17477311E-04
0.18894990E-04 0.20245294E-04 0.21525763E-04 0.22734142E-04 0.23868391E-04
0.24926680E-04 0.25907397E-04 0.26809145E-04 0.27630743E-04 0.28371227E-04
0.29029849E-04 0.29606076E-04 0.30099588E-04 0.30510275E-04 0.30838238E-04
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0.31099733E-04 0.30868142E-04 0.30561657E-04 0.30182062E-04 0.29731296E-04
0.29211454E-04 0.28624771E-04 0.27973623E-04 0.27260511E-04 0.26488059E-04
0.25659004E-04 0.24776188E-04 0.23842547E-04 0.22861106E-04 0.21834969E-04
0.20767310E-04 0.19661364E-04 0.18520418E-04 0.17347803E-04 0.16146885E-04
0.14921055E-04 0.13673722E-04 0.12408303E-04 0.11128216E-04 0.98368674E-05
0.85376496E-05 0.72339284E-05 0.59290368E-05 0.46262664E-05 0.33288606E-05
0.20400063E-05 0.76282743E-06 -0.49962240E-06 -0.17443664E-05 -0.29685109E-05
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0.52420612E-06 0.13577828E-05 0.21777884E-05 0.29823332E-05 0.37695891E-05
0.45377934E-05 0.52852526E-05 0.60103455E-05 0.67115264E-05 0.73873281E-05
0.80363645E-05 0.86573331E-05 0.92490173E-05 0.98102880E-05 0.10340106E-04
0.10837523E-04 0.11301683E-04 0.11731822E-04 0.12127273E-04 0.12487460E-04
Kinetic energy density valence
0.75546446E+02 0.75399026E+02 0.74959279E+02 0.74234662E+02 0.73237254E+02
0.71983272E+02 0.70492445E+02 0.68787295E+02 0.66892383E+02 0.64833551E+02
0.62637204E+02 0.60329671E+02 0.57936644E+02 0.55482720E+02 0.52991044E+02
0.50483039E+02 0.47978232E+02 0.45494149E+02 0.43046272E+02 0.40648060E+02
0.38310996E+02 0.36044679E+02 0.33856929E+02 0.31753918E+02 0.29740298E+02
0.27819349E+02 0.25993117E+02 0.24262552E+02 0.22627645E+02 0.21087557E+02
0.19640739E+02 0.18285044E+02 0.17017833E+02 0.15836071E+02 0.14736408E+02
0.13715264E+02 0.12768888E+02 0.11893428E+02 0.11084975E+02 0.10339613E+02
0.96534590E+01 0.90226897E+01 0.84435734E+01 0.79124900E+01 0.74259481E+01
0.69805985E+01 0.65732444E+01 0.62008471E+01 0.58605313E+01 0.55495857E+01
0.52654634E+01 0.50057801E+01 0.47683109E+01 0.45509857E+01 0.43518850E+01
0.41692333E+01 0.40013934E+01 0.38468597E+01 0.37042514E+01 0.35723054E+01
0.34498701E+01 0.33358976E+01 0.32294376E+01 0.31296307E+01 0.30357019E+01
0.29469546E+01 0.28627645E+01 0.27825743E+01 0.27058881E+01 0.26322663E+01
0.25613213E+01 0.24927125E+01 0.24261421E+01 0.23613517E+01 0.22981180E+01
0.22362498E+01 0.21755847E+01 0.21159861E+01 0.20573405E+01 0.19995553E+01
0.19425560E+01 0.18862843E+01 0.18306962E+01 0.17757604E+01 0.17214562E+01
0.16677724E+01 0.16147060E+01 0.15622605E+01 0.15104454E+01 0.14592749E+01
0.14087669E+01 0.13589424E+01 0.13098247E+01 0.12614388E+01 0.12138106E+01
0.11669669E+01 0.11209343E+01 0.10757394E+01 0.10314082E+01 0.98796553E+00
0.94543540E+00 0.90384033E+00 0.86320131E+00 0.82353769E+00 0.78486698E+00
0.74720485E+00 0.71056497E+00 0.67495901E+00 0.64039660E+00 0.60688533E+00
0.57443070E+00 0.54303619E+00 0.51270326E+00 0.48343137E+00 0.45521806E+00
0.42805897E+00 0.40194789E+00 0.37687688E+00 0.35283627E+00 0.32981477E+00
0.30779954E+00 0.28677628E+00 0.26672928E+00 0.24764154E+00 0.22949483E+00
0.21226978E+00 0.19594597E+00 0.18050202E+00 0.16591565E+00 0.15216382E+00
0.13922275E+00 0.12706804E+00 0.11567475E+00 0.10501748E+00 0.95070430E-01
0.85807513E-01 0.77202402E-01 0.69228618E-01 0.61859597E-01 0.55068762E-01
0.48829590E-01 0.43115677E-01 0.37900802E-01 0.33158984E-01 0.28864542E-01
0.24992148E-01 0.21516883E-01 0.18414279E-01 0.15660369E-01 0.13231733E-01
0.11105531E-01 0.92595478E-02 0.76722200E-02 0.63226721E-02 0.51907420E-02
0.42570061E-02 0.35028015E-02 0.29102440E-02 0.24622444E-02 0.21425205E-02
0.19356069E-02 0.18268619E-02 0.18024711E-02 0.18494483E-02 0.19556341E-02
0.21096912E-02 0.23010975E-02 0.25201364E-02 0.27578855E-02 0.30062015E-02
0.32577049E-02 0.35057605E-02 0.37444579E-02 0.39685891E-02 0.41736244E-02
0.43556871E-02 0.45115271E-02 0.46384924E-02 0.47345002E-02 0.47980067E-02
0.48279760E-02 0.48238491E-02 0.47855108E-02 0.47132580E-02 0.46077669E-02
0.44700596E-02 0.43014718E-02 0.41036204E-02 0.38783708E-02 0.36278051E-02
0.33541915E-02 0.30599532E-02 0.27476386E-02 0.24198934E-02 0.20794316E-02
0.17290099E-02 0.13714016E-02 0.10093729E-02 0.64565939E-03 0.28294537E-03
-0.76156604E-04 -0.42912407E-03 -0.77354157E-03 -0.11071160E-02 -0.14276906E-02
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0.16764315E-03 0.39307667E-03 0.61044394E-03 0.81852432E-03 0.10161886E-02
0.12024042E-02 0.13762392E-02 0.15368667E-02 0.16835666E-02 0.18157285E-02
0.19328525E-02 0.20345498E-02 0.21205424E-02 0.21906622E-02 0.22448492E-02
0.22831493E-02 0.23057110E-02 0.23127823E-02 0.23047061E-02 0.22819158E-02
0.22449300E-02 0.21943469E-02 0.21308386E-02 0.20551446E-02 0.19680652E-02
0.18704549E-02 0.17632152E-02 0.16472875E-02 0.15236462E-02 0.13932911E-02
0.12572404E-02 0.11165235E-02 0.97217399E-03 0.82522275E-03 0.67669125E-03
0.52758514E-03 0.37888800E-03 0.23155551E-03 0.86509882E-04 -0.55365322E-04
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0.16046316E-03 0.23684471E-03 0.30963156E-03 0.37845062E-03 0.44296501E-03
0.50287527E-03 0.55792031E-03 0.60787807E-03 0.65256588E-03 0.69184062E-03
0.72559850E-03 0.75377468E-03 0.77634260E-03 0.79331308E-03 0.80473321E-03
0.81068496E-03 0.81128373E-03 0.80667659E-03 0.79704042E-03 0.78257987E-03
0.76352527E-03 0.74013031E-03 0.71266974E-03 0.68143690E-03 0.64674130E-03
0.60890606E-03 0.56826539E-03 0.52516209E-03 0.47994498E-03 0.43296645E-03
0.38458004E-03 0.33513801E-03 0.28498914E-03 0.23447643E-03 0.18393508E-03
0.13369045E-03 0.84056269E-04 0.35332839E-04 -0.12194492E-04 -0.58256787E-04
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0.41652614E-04 0.64193444E-04 0.85610152E-04 0.10581064E-03 0.12471387E-03
0.14225001E-03 0.15836045E-03 0.17299776E-03 0.18612554E-03 0.19771829E-03
0.20776110E-03 0.21624936E-03 0.22318833E-03 0.22859280E-03 0.23248653E-03
0.23490174E-03 0.23587862E-03 0.23546464E-03 0.23371401E-03 0.23068703E-03
0.22644941E-03 0.22107166E-03 0.21462837E-03 0.20719760E-03 0.19886019E-03
0.18969912E-03 0.17979889E-03 0.16924490E-03 0.15812284E-03 0.14651814E-03
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0.71377496E-04 0.58659989E-04 0.46076439E-04 0.33689858E-04 0.21559227E-04
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0.10681576E-04 0.11041774E-04 0.11338090E-04 0.11568768E-04 0.11732449E-04
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0.91314764E-05 0.85332966E-05 0.78869041E-05 0.71962306E-05 0.64654703E-05
0.56990537E-05 0.49016194E-05 0.40779850E-05 0.32331166E-05 0.23720978E-05
0.15000975E-05 0.62233767E-06 -0.25593946E-06 -0.11295040E-05 -0.19931709E-05
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atomic pseudo charge-density
0.40000000E+01 0.39907227E+01 0.39630796E+01 0.39176268E+01 0.38552597E+01
0.37771698E+01 0.36847895E+01 0.35797303E+01 0.34637194E+01 0.33385383E+01
0.32059681E+01 0.30677419E+01 0.29255073E+01 0.27807982E+01 0.26350151E+01
0.24894141E+01 0.23451023E+01 0.22030385E+01 0.20640379E+01 0.19287800E+01
0.17978183E+01 0.16715911E+01 0.15504325E+01 0.14345843E+01 0.13242063E+01
0.12193876E+01 0.11201557E+01 0.10264857E+01 0.93830894E+00 0.85551997E+00
0.77798341E+00 0.70553989E+00 0.63801121E+00 0.57520497E+00 0.51691855E+00
0.46294255E+00 0.41306375E+00 0.36706763E+00 0.32474049E+00 0.28587121E+00
0.25025272E+00 0.21768317E+00 0.18796686E+00 0.16091497E+00 0.13634613E+00
0.11408674E+00 0.93971273E-01 0.75842393E-01 0.59550971E-01 0.44956055E-01
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0.36153641E-04 0.36373919E-04 0.36335431E-04 0.36049018E-04 0.35526750E-04
0.34781791E-04 0.33828269E-04 0.32681138E-04 0.31356043E-04 0.29869185E-04
0.28237192E-04 0.26476988E-04 0.24605670E-04 0.22640383E-04 0.20598209E-04
0.18496051E-04 0.16350532E-04 0.14177894E-04 0.11993905E-04 0.98137773E-05
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0.21918951E-05 0.29932804E-05 0.37457523E-05 0.44460815E-05 0.50915024E-05
0.56797153E-05 0.62088837E-05 0.66776297E-05 0.70850261E-05 0.74305865E-05
0.77142516E-05 0.79363748E-05 0.80977042E-05 0.81993634E-05 0.82428307E-05
0.82299160E-05 0.81627370E-05 0.80436940E-05 0.78754438E-05 0.76608725E-05
0.74030688E-05 0.71052955E-05 0.67709621E-05 0.64035966E-05 0.60068182E-05
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23.6215748572365 T
Non local Part
0 3 0.862488690866887
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15.4980627673591 20.3865751543563 15.7495397497813
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0.11568896E+04 0.75556510E+03 0.35461482E+03 -0.39638604E+02 -0.42096693E+03
-0.78331264E+03 -0.11208653E+04 -0.14281363E+04 -0.17000304E+04 -0.19319148E+04
-0.21196812E+04 -0.22598042E+04 -0.23493908E+04 -0.23862230E+04 -0.23687913E+04
-0.22963186E+04 -0.21687744E+04 -0.19868782E+04 -0.17520924E+04 -0.14666046E+04
-0.11332949E+04 -0.75565526E+03 -0.33761304E+03 0.11332955E+03 0.50400194E+03
0.67554371E+03 0.82292441E+03 0.93443430E+03 0.10053911E+04 0.10327137E+04
0.10183369E+04 0.99522810E+03 0.92737881E+03 0.81188617E+03 0.64448783E+03
0.41942991E+03 0.11875239E+03 -0.55608553E+01 -0.13169149E+01 0.23557119E+00
0.11843627E-01 -0.70786920E-02 0.62968364E-03 0.10957130E-03 -0.34920073E-04
0.30555401E-05 0.50789109E-06 -0.19695621E-06 0.29199332E-07 0.39642319E-21
Reciprocal Space Part
-0.22368096E+02 -0.22087917E+02 -0.21256155E+02 -0.19898865E+02 -0.18058587E+02
-0.15793042E+02 -0.13173356E+02 -0.10281862E+02 -0.72095368E+01 -0.40531454E+01
-0.91216880E+00 0.21143985E+01 0.49312934E+01 0.74501813E+01 0.95927152E+01
0.11293370E+02 0.12501972E+02 0.13185840E+02 0.13331491E+02 0.12945838E+02
0.12056844E+02 0.10713610E+02 0.89858750E+01 0.69629358E+01 0.47519974E+01
0.24759886E+01 0.27088711E+00 -0.17173886E+01 -0.33364495E+01 -0.44311887E+01
-0.48477297E+01 -0.44374730E+01 -0.30611463E+01 -0.59275602E+00 0.30766566E+01
0.80355514E+01 0.14348805E+02 0.22055090E+02 0.31164788E+02 0.41658492E+02
0.53486157E+02 0.66566915E+02 0.80789578E+02 0.96013838E+02 0.11207213E+03
0.12877215E+03 0.14589995E+03 0.16322359E+03 0.18049724E+03 0.19746566E+03
0.21386898E+03 0.22944763E+03 0.24394738E+03 0.25712435E+03 0.26874987E+03
0.27861508E+03 0.28653523E+03 0.29235348E+03 0.29594428E+03 0.29721601E+03
0.29611313E+03 0.29261747E+03 0.28674891E+03 0.27856528E+03 0.26816145E+03
0.25566779E+03 0.24124790E+03 0.22509565E+03 0.20743170E+03 0.18849947E+03
0.16856071E+03 0.14789073E+03 0.12677336E+03 0.10549586E+03 0.84343725E+02
0.63595629E+02 0.43518539E+02 0.24363109E+02 0.63594476E+01 -0.10286649E+02
-0.25396940E+02 -0.38823401E+02 -0.50450243E+02 -0.60195275E+02 -0.68010582E+02
-0.73882521E+02 -0.77831049E+02 -0.79908400E+02 -0.80197165E+02 -0.78807820E+02
-0.75875757E+02 -0.71557911E+02 -0.66029039E+02 -0.59477756E+02 -0.52102398E+02
-0.44106830E+02 -0.35696250E+02 -0.27073120E+02 -0.18433268E+02 -0.99622701E+01
Real Space Part
0.13297867E+05 0.13270212E+05 0.13187440E+05 0.13050121E+05 0.12859203E+05
0.12616004E+05 0.12322203E+05 0.11979829E+05 0.11591247E+05 0.11159143E+05
0.10686501E+05 0.10176590E+05 0.96329324E+04 0.90592870E+04 0.84596174E+04
0.78380654E+04 0.71989211E+04 0.65465909E+04 0.58855652E+04 0.52203849E+04
0.45556063E+04 0.38957663E+04 0.32453467E+04 0.26087383E+04 0.19902052E+04
0.13938494E+04 0.82357587E+03 0.28305887E+03 -0.22429097E+03 -0.69535790E+03
-0.11273505E+04 -0.15178290E+04 -0.18647304E+04 -0.21663905E+04 -0.24215637E+04
-0.26294380E+04 -0.27896483E+04 -0.29022841E+04 -0.29678944E+04 -0.29874872E+04
-0.29625254E+04 -0.28949171E+04 -0.27870021E+04 -0.26415324E+04 -0.24616487E+04
-0.22508521E+04 -0.20129700E+04 -0.17521188E+04 -0.14726615E+04 -0.11791620E+04
-0.87633455E+03 -0.56899206E+03 -0.26199014E+03 0.39829581E+02 0.33169803E+03
0.60897721E+03 0.86721867E+03 0.11022207E+04 0.13100833E+04 0.14872606E+04
0.16306092E+04 0.17374319E+04 0.18055165E+04 0.18331675E+04 0.18192327E+04
0.17631207E+04 0.16648121E+04 0.15248621E+04 0.13443948E+04 0.11250897E+04
0.86915712E+03 0.57927541E+03 0.25845622E+03 -0.87546303E+02 -0.38722792E+03
-0.51872114E+03 -0.63169291E+03 -0.71715914E+03 -0.77152977E+03 -0.79244283E+03
-0.78137760E+03 -0.76357575E+03 -0.71146316E+03 -0.62281572E+03 -0.49436899E+03
-0.32171453E+03 -0.91082086E+02 0.42651049E+01 0.10100569E+01 -0.18068009E+00
-0.90839105E-02 0.54292662E-02 -0.48295930E-03 -0.84039785E-04 0.26783249E-04
-0.23435602E-05 -0.38954597E-06 0.15106289E-06 -0.22395514E-07 -0.30405151E-21
Reciprocal Space Part
0.61943372E-02 0.58690174E-02 0.49392043E-02 0.35416738E-02 0.18988921E-02
0.31093624E-03 -0.85549611E-03 -0.11806785E-02 -0.20766469E-03 0.25401354E-02
0.75401139E-02 0.15250900E-01 0.26092640E-01 0.40427698E-01 0.58542359E-01
0.80630077E-01 0.10677680E+00 0.13694883E+00 0.17098365E+00 0.20858405E+00
0.24931579E+00 0.29260895E+00 0.33776315E+00 0.38395651E+00 0.43025818E+00
0.47564442E+00 0.51901772E+00 0.55922866E+00 0.59510005E+00 0.62545279E+00
0.64913280E+00 0.66503858E+00 0.67214850E+00 0.66954736E+00 0.65645152E+00
0.63223188E+00 0.59643428E+00 0.54879662E+00 0.48926239E+00 0.41799008E+00
0.33535829E+00 0.24196625E+00 0.13862968E+00 0.26372030E-01 -0.93588896E-01
-0.21985858E+00 -0.35088748E+00 -0.48499634E+00 -0.62040459E+00 -0.75526132E+00
-0.88767819E+00 -0.10157635E+01 -0.11376571E+01 -0.12515644E+01 -0.13557906E+01
-0.14487721E+01 -0.15291067E+01 -0.15955798E+01 -0.16471883E+01 -0.16831593E+01
-0.17029654E+01 -0.17063351E+01 -0.16932573E+01 -0.16639825E+01 -0.16190174E+01
-0.15591159E+01 -0.14852637E+01 -0.13986608E+01 -0.13006975E+01 -0.11929293E+01
-0.10770467E+01 -0.95484425E+00 -0.82818705E+00 -0.69897661E+00 -0.56911630E+00
-0.44047722E+00 -0.31486528E+00 -0.19398983E+00 -0.79434910E-01 0.27366811E-01
0.12515655E+00 0.21286815E+00 0.28964276E+00 0.35483907E+00 0.40803914E+00
0.44904971E+00 0.47789902E+00 0.49482941E+00 0.50028585E+00 0.49490075E+00
0.47947549E+00 0.45495909E+00 0.42242451E+00 0.38304326E+00 0.33805873E+00
0.28875896E+00 0.23644935E+00 0.18242594E+00 0.12794983E+00 0.74223204E-01
Real Space Part
-0.61930730E+02 -0.61784509E+02 -0.61346908E+02 -0.60621114E+02 -0.59612416E+02
-0.58328165E+02 -0.56777724E+02 -0.54972404E+02 -0.52925383E+02 -0.50651614E+02
-0.48167719E+02 -0.45491869E+02 -0.42643654E+02 -0.39643944E+02 -0.36514732E+02
-0.33278972E+02 -0.29960411E+02 -0.26583406E+02 -0.23172738E+02 -0.19753420E+02
-0.16350502E+02 -0.12988866E+02 -0.96930245E+01 -0.64869194E+01 -0.33937156E+01
-0.43560153E+00 0.23664082E+01 0.49926644E+01 0.74250679E+01 0.96472452E+01
0.11644714E+02 0.13405035E+02 0.14917951E+02 0.16175509E+02 0.17172164E+02
0.17904868E+02 0.18373127E+02 0.18579049E+02 0.18527358E+02 0.18225385E+02
0.17683039E+02 0.16912736E+02 0.15929319E+02 0.14749933E+02 0.13393884E+02
0.11882461E+02 0.10238739E+02 0.84873482E+01 0.66542260E+01 0.47663427E+01
0.28514061E+01 0.93755349E+00 -0.94697505E+00 -0.27741688E+01 -0.45165885E+01
-0.61477068E+01 -0.76422469E+01 -0.89765133E+01 -0.10128709E+02 -0.11079232E+02
-0.11810957E+02 -0.12309476E+02 -0.12563320E+02 -0.12564130E+02 -0.12306807E+02
-0.11789595E+02 -0.11014138E+02 -0.99854834E+01 -0.87120303E+01 -0.72054400E+01
-0.54804728E+01 -0.35545867E+01 -0.14470584E+01 0.80510536E+00 0.27291835E+01
0.35378035E+01 0.42329281E+01 0.47559785E+01 0.50843191E+01 0.52031486E+01
0.51196934E+01 0.49766776E+01 0.46160510E+01 0.40243462E+01 0.31824684E+01
0.20640074E+01 0.58272179E+00 -0.27278027E-01 -0.64599488E-02 0.11555628E-02
0.58097319E-04 -0.34723571E-04 0.30888284E-05 0.53748727E-06 -0.17129572E-06
0.14988541E-07 0.24913914E-08 -0.96614218E-09 0.14323340E-09 0.19446006E-23
Non local Part
1 2 0.862488690866887
6.04862718771288 -26.0271825918121 -26.0271825918121
91.2047942627425
Reciprocal Space Part
0.00000000E+00 0.28861207E+00 0.57435931E+00 0.85441615E+00 0.11260349E+01
0.13865829E+01 0.16335782E+01 0.18647223E+01 0.20779300E+01 0.22713559E+01
0.24434169E+01 0.25928104E+01 0.27185280E+01 0.28198646E+01 0.28964230E+01
0.29481129E+01 0.29751461E+01 0.29780267E+01 0.29575373E+01 0.29147209E+01
0.28508592E+01 0.27674484E+01 0.26661715E+01 0.25488689E+01 0.24175073E+01
0.22741478E+01 0.21209131E+01 0.19599552E+01 0.17934237E+01 0.16234351E+01
0.14520438E+01 0.12812155E+01 0.11128028E+01 0.94852345E+00 0.78994237E+00
0.63845616E+00 0.49528150E+00 0.36144690E+00 0.23778792E+00 0.12494580E+00
0.23369371E-01 -0.66679967E-01 -0.14512040E+00 -0.21203932E+00 -0.26768061E+00
-0.31243019E+00 -0.34679982E+00 -0.37140995E+00 -0.38697165E+00 -0.39426818E+00
-0.39413660E+00 -0.38744961E+00 -0.37509808E+00 -0.35797451E+00 -0.33695762E+00
-0.31289849E+00 -0.28660810E+00 -0.25884674E+00 -0.23031514E+00 -0.20164751E+00
-0.17340637E+00 -0.14607929E+00 -0.12007730E+00 -0.95735025E-01 -0.73312286E-01
-0.52997096E-01 -0.34909830E-01 -0.19108402E-01 -0.55942505E-02 0.56810727E-02
0.14808907E-01 0.21916269E-01 0.27158605E-01 0.30712681E-01 0.32769758E-01
0.33529185E-01 0.33192527E-01 0.31958307E-01 0.30017444E-01 0.27549408E-01
0.24719139E-01 0.21674716E-01 0.18545750E-01 0.15442488E-01 0.12455554E-01
0.96562789E-02 0.70975300E-02 0.48149805E-02 0.28287147E-02 0.11450940E-02
-0.24120527E-03 -0.13450637E-02 -0.21887761E-02 -0.27999640E-02 -0.32096044E-02
-0.34502243E-02 -0.35543034E-02 -0.35529130E-02 -0.34746126E-02 -0.33446095E-02
Real Space Part
0.00000000E+00 -0.28410030E-01 -0.55305377E-01 -0.79183586E-01 -0.98566586E-01
-0.11201271E+00 -0.11812852E+00 -0.11558032E+00 -0.10310535E+00 -0.79522573E-01
-0.43742985E-01 0.52206622E-02 0.68244700E-01 0.14608607E+00 0.23937461E+00
0.34860608E+00 0.47413611E+00 0.61617500E+00 0.77478352E+00 0.94986970E+00
0.11411867E+01 0.13483317E+01 0.15707462E+01 0.18077170E+01 0.20583789E+01
0.23217183E+01 0.25965784E+01 0.28816648E+01 0.31755537E+01 0.34767000E+01
0.37834476E+01 0.40940403E+01 0.44066341E+01 0.47193107E+01 0.50300920E+01
0.53369551E+01 0.56378491E+01 0.59307119E+01 0.62134877E+01 0.64841458E+01
0.67406985E+01 0.69812206E+01 0.72038677E+01 0.74068953E+01 0.75886768E+01
0.77477213E+01 0.78826910E+01 0.79924164E+01 0.80759119E+01 0.81323882E+01
0.81612645E+01 0.81621780E+01 0.81349914E+01 0.80797985E+01 0.79969267E+01
0.78869377E+01 0.77506253E+01 0.75890101E+01 0.74033320E+01 0.71950395E+01
0.69657773E+01 0.67173697E+01 0.64518034E+01 0.61712073E+01 0.58778299E+01
0.55740159E+01 0.52621813E+01 0.49447872E+01 0.46243132E+01 0.43032306E+01
0.39839760E+01 0.36689252E+01 0.33603679E+01 0.30604848E+01 0.27713249E+01
0.24947864E+01 0.22325984E+01 0.19863068E+01 0.17572612E+01 0.15466059E+01
0.13552737E+01 0.11839816E+01 0.10332327E+01 0.90330753E+00 0.79420262E+00
0.70618496E+00 0.64265076E+00 0.53684736E+00 0.40719466E+00 0.28974540E+00
0.18444103E+00 0.92003053E-01 0.59737972E-02 0.99451022E-03 -0.31694768E-03
0.27733228E-04 0.46098100E-05 -0.17876484E-05 0.26502409E-06 0.35980855E-20
Reciprocal Space Part
0.00000000E+00 0.12077509E+00 0.23920360E+00 0.35297539E+00 0.45985260E+00
0.55770441E+00 0.64454004E+00 0.71853970E+00 0.77808269E+00 0.82177253E+00
0.84845852E+00 0.85725343E+00 0.84754717E+00 0.81901600E+00 0.77162735E+00
0.70564010E+00 0.62160028E+00 0.52033229E+00 0.40292585E+00 0.27071880E+00
0.12527610E+00 -0.31634702E-01 -0.19807104E+00 -0.37194552E+00 -0.55105837E+00
-0.73313130E+00 -0.91584264E+00 -0.10968629E+01 -0.12738899E+01 -0.14446842E+01
-0.16071021E+01 -0.17591273E+01 -0.18989012E+01 -0.20247488E+01 -0.21352027E+01
-0.22290233E+01 -0.23052145E+01 -0.23630362E+01 -0.24020121E+01 -0.24219331E+01
-0.24228563E+01 -0.24051002E+01 -0.23692353E+01 -0.23160704E+01 -0.22466362E+01
-0.21621645E+01 -0.20640652E+01 -0.19539003E+01 -0.18333563E+01 -0.17042148E+01
-0.15683221E+01 -0.14275585E+01 -0.12838080E+01 -0.11389280E+01 -0.99472073E+00
-0.85290624E+00 -0.71509747E+00 -0.58277785E+00 -0.45728186E+00 -0.33977865E+00
-0.23125918E+00 -0.13252688E+00 -0.44191885E-01 0.33330994E-01 0.99820757E-01
0.15524524E+00 0.19975286E+00 0.23366137E+00 0.25744389E+00 0.27171262E+00
0.27720054E+00 0.27474168E+00 0.26525019E+00 0.24969885E+00 0.22909736E+00
0.20447092E+00 0.17683946E+00 0.14719799E+00 0.11649838E+00 0.85632940E-01
0.55419986E-01 0.26591743E-01 -0.21537073E-03 -0.24467899E-01 -0.45739926E-01
-0.63715081E-01 -0.78186038E-01 -0.89051626E-01 -0.96311738E-01 -0.10006023E+00
-0.10047607E+00 -0.97813063E-01 -0.92388337E-01 -0.84570078E-01 -0.74764697E-01
-0.63403842E-01 -0.50931529E-01 -0.37791720E-01 -0.24416616E-01 -0.11215915E-01
Real Space Part
0.00000000E+00 -0.16492857E+01 -0.32915787E+01 -0.49199178E+01 -0.65274047E+01
-0.81072358E+01 -0.96527324E+01 -0.11157372E+02 -0.12614817E+02 -0.14018946E+02
-0.15363880E+02 -0.16644014E+02 -0.17854039E+02 -0.18988972E+02 -0.20044177E+02
-0.21015393E+02 -0.21898751E+02 -0.22690797E+02 -0.23388513E+02 -0.23989328E+02
-0.24491142E+02 -0.24892331E+02 -0.25191766E+02 -0.25388816E+02 -0.25483358E+02
-0.25475785E+02 -0.25367002E+02 -0.25158429E+02 -0.24852001E+02 -0.24450158E+02
-0.23955837E+02 -0.23372464E+02 -0.22703941E+02 -0.21954621E+02 -0.21129297E+02
-0.20233175E+02 -0.19271847E+02 -0.18251265E+02 -0.17177707E+02 -0.16057741E+02
-0.14898191E+02 -0.13706093E+02 -0.12488655E+02 -0.11253210E+02 -0.10007171E+02
-0.87579805E+01 -0.75130594E+01 -0.62797581E+01 -0.50653024E+01 -0.38767421E+01
-0.27208983E+01 -0.16043118E+01 -0.53319296E+00 0.48662710E+00 0.14497428E+01
0.23512178E+01 0.31866248E+01 0.39520822E+01 0.46442852E+01 0.52605336E+01
0.57987524E+01 0.62575081E+01 0.66360179E+01 0.69341540E+01 0.71524396E+01
0.72920404E+01 0.73547479E+01 0.73429581E+01 0.72596423E+01 0.71083142E+01
0.68929897E+01 0.66181440E+01 0.62886625E+01 0.59097891E+01 0.54870721E+01
0.50263079E+01 0.45334819E+01 0.40147105E+01 0.34761836E+01 0.29241055E+01
0.23646406E+01 0.18038585E+01 0.12476774E+01 0.70186203E+00 0.17231751E+00
-0.33766189E+00 -0.84148887E+00 -0.10080563E+01 -0.93555844E+00 -0.80331221E+00
-0.61087100E+00 -0.36239138E+00 -0.26214955E-01 -0.43864410E-02 0.13979467E-02
-0.12232169E-03 -0.20332280E-04 0.78846997E-05 -0.11689297E-05 -0.15869912E-19
Non local Part
2 2 0.862488690866887
-0.165839765284465 -11.9696201969473 -11.9696201969473
91.3483123989019
Reciprocal Space Part
0.00000000E+00 0.11167804E-01 0.44426741E-01 0.99048714E-01 0.17383784E+00
0.26715643E+00 0.37696059E+00 0.50084442E+00 0.63609209E+00 0.77973631E+00
0.92862205E+00 0.10794740E+01 0.12289662E+01 0.13737924E+01 0.15107351E+01
0.16367328E+01 0.17489430E+01 0.18447994E+01 0.19220631E+01 0.19788664E+01
0.20137479E+01 0.20256777E+01 0.20140747E+01 0.19788123E+01 0.19202157E+01
0.18390487E+01 0.17364919E+01 0.16141124E+01 0.14738256E+01 0.13178504E+01
0.11486596E+01 0.96892495E+00 0.78145994E+00 0.58916094E+00 0.39494781E+00
0.20170583E+00 0.12229775E-01 -0.17082836E+00 -0.34500714E+00 -0.50807791E+00
-0.65808077E+00 -0.79335363E+00 -0.91255396E+00 -0.10146730E+01 -0.10990421E+01
-0.11653324E+01 -0.12135458E+01 -0.12440011E+01 -0.12573120E+01 -0.12543616E+01
-0.12362707E+01 -0.12043637E+01 -0.11601307E+01 -0.11051884E+01 -0.10412407E+01
-0.97003834E+00 -0.89334048E+00 -0.81287824E+00 -0.73032057E+00 -0.64724375E+00
-0.56510479E+00 -0.48521908E+00 -0.40874279E+00 -0.33665997E+00 -0.26977457E+00
-0.20870714E+00 -0.15389610E+00 -0.10560319E+00 -0.63922841E-01 -0.28794769E-01
-0.19491022E-04 0.22723987E-01 0.39858838E-01 0.51890065E-01 0.59383737E-01
0.62946384E-01 0.63205095E-01 0.60788784E-01 0.56311069E-01 0.50355093E-01
0.43460568E-01 0.36113237E-01 0.28736855E-01 0.21687734E-01 0.15251795E-01
0.96440243E-02 0.50101519E-02 0.14303202E-02 -0.10755235E-02 -0.25408220E-02
-0.30445160E-02 -0.27024039E-02 -0.16580896E-02 -0.73845782E-04 0.18783017E-02
0.40249894E-02 0.61991907E-02 0.82469468E-02 0.10032997E-01 0.11445200E-01
Real Space Part
0.00000000E+00 -0.25227967E-01 -0.10067233E+00 -0.22561637E+00 -0.39887197E+00
-0.61878910E+00 -0.88326911E+00 -0.11897816E+01 -0.15353849E+01 -0.19167500E+01
-0.23301877E+01 -0.27716786E+01 -0.32369067E+01 -0.37212952E+01 -0.42200443E+01
-0.47281725E+01 -0.52405587E+01 -0.57519861E+01 -0.62571883E+01 -0.67508950E+01
-0.72278799E+01 -0.76830072E+01 -0.81112800E+01 -0.85078862E+01 -0.88682449E+01
-0.91880515E+01 -0.94633200E+01 -0.96904246E+01 -0.98661378E+01 -0.99876659E+01
-0.10052682E+02 -0.10059352E+02 -0.10006363E+02 -0.98929392E+01 -0.97188597E+01
-0.94844666E+01 -0.91906708E+01 -0.88389501E+01 -0.84313427E+01 -0.79704341E+01
-0.74593381E+01 -0.69016722E+01 -0.63015260E+01 -0.56634250E+01 -0.49922876E+01
-0.42933776E+01 -0.35722512E+01 -0.28347001E+01 -0.20866896E+01 -0.13342948E+01
-0.58363340E+00 0.15920346E+00 0.88822056E+00 0.15975882E+01 0.22817112E+01
0.29352951E+01 0.35534101E+01 0.41315505E+01 0.46656894E+01 0.51523274E+01
0.55885345E+01 0.59719843E+01 0.63009804E+01 0.65744733E+01 0.67920693E+01
0.69540290E+01 0.70612565E+01 0.71152801E+01 0.71182230E+01 0.70727662E+01
0.69821030E+01 0.68498869E+01 0.66801727E+01 0.64773528E+01 0.62460898E+01
0.59912464E+01 0.57178129E+01 0.54308352E+01 0.51353446E+01 0.48362878E+01
0.45384624E+01 0.42464560E+01 0.39645927E+01 0.36968654E+01 0.34467583E+01
0.32182995E+01 0.30216855E+01 0.27270248E+01 0.23643016E+01 0.20046944E+01
0.16499081E+01 0.13027581E+01 0.95539092E+00 0.72938019E+00 0.53211744E+00
0.36228886E+00 0.21840913E+00 0.10325492E+00 0.11035581E-01 0.13358304E-15
Reciprocal Space Part
0.00000000E+00 0.21207414E-02 0.84136561E-02 0.18672161E-01 0.32556412E-01
0.49599913E-01 0.69218610E-01 0.90722316E-01 0.11332826E+00 0.13617654E+00
0.15834720E+00 0.17887864E+00 0.19678699E+00 0.21108628E+00 0.22080872E+00
0.22502511E+00 0.22286474E+00 0.21353448E+00 0.19633682E+00 0.17068638E+00
0.13612464E+00 0.92332606E-01 0.39141184E-01 -0.23461040E-01 -0.95322689E-01
-0.17612734E+00 -0.26539416E+00 -0.36248153E+00 -0.46659357E+00 -0.57678947E+00
-0.69199560E+00 -0.81102013E+00 -0.93256996E+00 -0.10552697E+01 -0.11776825E+01
-0.12983319E+01 -0.14157253E+01 -0.15283775E+01 -0.16348345E+01 -0.17336977E+01
-0.18236467E+01 -0.19034613E+01 -0.19720423E+01 -0.20284300E+01 -0.20718210E+01
-0.21015822E+01 -0.21172618E+01 -0.21185982E+01 -0.21055244E+01 -0.20781703E+01
-0.20368614E+01 -0.19821133E+01 -0.19146242E+01 -0.18352637E+01 -0.17450585E+01
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-0.10487164E+01 -0.92051290E+00 -0.79292396E+00 -0.66743372E+00 -0.54545719E+00
-0.42831842E+00 -0.31723063E+00 -0.21327848E+00 -0.11740300E+00 -0.30389261E-01
0.47142862E-01 0.11474479E+00 0.17214210E+00 0.21923408E+00 0.25609010E+00
0.28294293E+00 0.30017904E+00 0.30832637E+00 0.30803959E+00 0.30008339E+00
0.28531405E+00 0.26465982E+00 0.23910036E+00 0.20964588E+00 0.17731622E+00
0.14312052E+00 0.10803765E+00 0.72997992E-01 0.38866869E-01 0.64298525E-02
-0.23619680E-01 -0.50690578E-01 -0.74301390E-01 -0.94085168E-01 -0.10979158E+00
-0.12128639E+00 -0.12854830E+00 -0.13166347E+00 -0.13081777E+00 -0.12628701E+00
Real Space Part
0.00000000E+00 -0.45280434E-01 -0.18076821E+00 -0.40540515E+00 -0.71743552E+00
-0.11144180E+01 -0.15932419E+01 -0.21501489E+01 -0.27807578E+01 -0.34800951E+01
-0.42426287E+01 -0.50623064E+01 -0.59325975E+01 -0.68465385E+01 -0.77967823E+01
-0.87756498E+01 -0.97751848E+01 -0.10787212E+02 -0.11803394E+02 -0.12815299E+02
-0.13814454E+02 -0.14792418E+02 -0.15740842E+02 -0.16651532E+02 -0.17516520E+02
-0.18328122E+02 -0.19079004E+02 -0.19762245E+02 -0.20371392E+02 -0.20900520E+02
-0.21344288E+02 -0.21697984E+02 -0.21957576E+02 -0.22119753E+02 -0.22181960E+02
-0.22142432E+02 -0.22000219E+02 -0.21755206E+02 -0.21408123E+02 -0.20960556E+02
-0.20414940E+02 -0.19774552E+02 -0.19043494E+02 -0.18226671E+02 -0.17329752E+02
-0.16359134E+02 -0.15321892E+02 -0.14225723E+02 -0.13078883E+02 -0.11890116E+02
-0.10668576E+02 -0.94237491E+01 -0.81653621E+01 -0.69032930E+01 -0.56474760E+01
-0.44078051E+01 -0.31940366E+01 -0.20156910E+01 -0.88195730E+00 0.19840060E+00
0.12171340E+01 0.21665941E+01 0.30398104E+01 0.38305619E+01 0.45334400E+01
0.51439021E+01 0.56583151E+01 0.60739880E+01 0.63891938E+01 0.66031795E+01
0.67161649E+01 0.67293305E+01 0.66447930E+01 0.64655707E+01 0.61955395E+01
0.58393806E+01 0.54025168E+01 0.48910441E+01 0.43116589E+01 0.36715756E+01
0.29784460E+01 0.22402718E+01 0.14653045E+01 0.66206062E+00 -0.16003375E+00
-0.99661039E+00 -0.18789798E+01 -0.20878595E+01 -0.18158314E+01 -0.14453428E+01
-0.97318085E+00 -0.40727836E+00 0.33042067E+00 0.29255455E+00 0.22521888E+00
0.15058557E+00 0.90918787E-01 0.43027543E-01 0.45934999E-02 0.55598798E-16
PAW radial sets
387 0.655744807910531
(5E20.12)
augmentation charges (non sperical)
-0.610085057077E-01 -0.813225307312E-01 -0.351891481846E+00 -0.286321329907E-01 -0.584771300475E-01
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-0.373566423538E-01 -0.773145466999E-01 -0.265410306012E-01 -0.630897922995E-01 -0.351891481846E+00
-0.469657024480E+00 -0.184101371900E+01 -0.164625010711E+00 0.512038487088E-01 -0.801778859823E-01
0.152697861874E+00 -0.286321329907E-01 -0.373566423538E-01 -0.164625010711E+00 0.535065863529E-01
-0.197554649172E+00 0.109927391165E-01 -0.141719313594E+00 -0.584771300475E-01 -0.773145466999E-01
0.512038487088E-01 -0.197554649172E+00 0.379431746519E+00 -0.887302571303E-01 0.299171220449E+00
-0.203674224465E-01 -0.265410306012E-01 -0.801778859823E-01 0.109927391165E-01 -0.887302571303E-01
-0.430012205228E-02 -0.697150817707E-01 -0.488034550738E-01 -0.630897922995E-01 0.152697861874E+00
-0.141719313594E+00 0.299171220449E+00 -0.697150817707E-01 0.283357811856E+00
uccopancies in atom
0.200000000013E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.666666666531E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
grid
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0.312346164042E-04 0.322502882088E-04 0.332989871268E-04 0.343817871173E-04 0.354997970623E-04
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0.592358527830E-04 0.611620549401E-04 0.631508923861E-04 0.652044018643E-04 0.673246863478E-04
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aepotential
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core charge-density
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0.272939426326E+00 0.233993809052E+00 0.199329712281E+00 0.168688507949E+00 0.141791603188E+00
0.118349382802E+00 0.980680113253E-01 0.806544733073E-01 0.658206202479E-01 0.532867336634E-01
0.427847431318E-01 0.340610365650E-01 0.268787587948E-01 0.210195271001E-01 0.162845404586E-01
0.124951006776E-01 0.949259334808E-02 0.713799599255E-02 0.531099208591E-02 0.390877477600E-02
0.284462448007E-02 0.204634106221E-02 0.145460473381E-02 0.102133087551E-02 0.708073374530E-03
0.484519560909E-03 0.327108148729E-03 0.217790419113E-03 0.142944772628E-03 0.924461362998E-04
0.588847727770E-04 0.369238868727E-04 0.227819976051E-04 0.138241720686E-04 0.824565672535E-05
0.483190808207E-05 0.278022716817E-05 0.156986820945E-05 0.869385584710E-06 0.471916064922E-06
0.250927602617E-06 0.130611976559E-06 0.665087889523E-07 0.331083799156E-07 0.161009523537E-07
0.764367191246E-08 0.353965786418E-08 0.159768327261E-08 0.702329016268E-09 0.300434577320E-09
0.124952632928E-09 0.504825523065E-10 0.197942289968E-10 0.752531128034E-11 0.277122468586E-11
0.987502516800E-12 0.340146602500E-12 0.113131009972E-12 0.362906138327E-13 0.112149281807E-13
0.333474823444E-14 0.952907651413E-15 0.261335379919E-15 0.686949560577E-16 0.172834782528E-16
0.415621403786E-17 0.953862760503E-18 0.208610131279E-18 0.434075926820E-19 0.857974836055E-20
0.160819063171E-20 0.285369391929E-21 0.478534592911E-22 0.756937878523E-23 0.112726958952E-23
0.157750103656E-24 0.207020105893E-25 0.254246630802E-26 0.291586629105E-27 0.311594471933E-28
0.309549940396E-29 0.285211922806E-30 0.243133434244E-31 0.191280939858E-32 0.138523486836E-33
0.920954475313E-35 0.560553080620E-36 0.311473625842E-37 0.157533901958E-38 0.723029832857E-40
0.300197323636E-41 0.112388366712E-42
kinetic energy-density
0.187150517311E-01 0.190029140703E-01 0.193021503901E-01 0.196131590415E-01 0.199364661315E-01
0.202726819328E-01 0.206223940430E-01 0.209862676712E-01 0.213649660311E-01 0.217592183514E-01
0.221697770554E-01 0.225974456402E-01 0.230430661822E-01 0.235075273010E-01 0.239917657290E-01
0.244967690114E-01 0.250235781700E-01 0.255732902382E-01 0.261470623399E-01 0.267461141055E-01
0.273717313890E-01 0.280252707057E-01 0.287081630355E-01 0.294219231745E-01 0.301681354368E-01
0.309484901380E-01 0.317647569770E-01 0.326188447551E-01 0.335126906331E-01 0.344484115884E-01
0.354282338079E-01 0.364544618806E-01 0.375296157037E-01 0.386562988348E-01 0.398372602187E-01
0.410754622710E-01 0.423739886059E-01 0.437361311005E-01 0.451653725287E-01 0.466653583283E-01
0.482400471659E-01 0.498935227452E-01 0.516301732973E-01 0.534546480719E-01 0.553718515897E-01
0.573869706615E-01 0.595055702060E-01 0.617334644369E-01 0.640768801486E-01 0.665424031443E-01
0.691370066157E-01 0.718680932828E-01 0.747435370373E-01 0.777716478375E-01 0.809612944747E-01
0.843218535271E-01 0.878633377480E-01 0.915961797673E-01 0.955318447280E-01 0.996820020383E-01
0.104059443384E+00 0.108677608110E+00 0.113550780153E+00 0.118694050407E+00 0.124123555051E+00
0.129856415618E+00 0.135910745002E+00 0.142305931981E+00 0.149062401647E+00 0.156201897087E+00
0.163747687944E+00 0.171724289208E+00 0.180157861332E+00 0.189076195251E+00 0.198508762233E+00
0.208486997885E+00 0.219044216977E+00 0.230215886237E+00 0.242039626695E+00 0.254555593553E+00
0.267806263355E+00 0.281836951613E+00 0.296695787302E+00 0.312433895727E+00 0.329105656423E+00
0.346768954928E+00 0.365485183592E+00 0.385319775958E+00 0.406342237507E+00 0.428626333245E+00
0.452250810073E+00 0.477299142559E+00 0.503860022522E+00 0.532028155243E+00 0.561903706359E+00
0.593593540076E+00 0.627211295665E+00 0.662877468208E+00 0.700720549188E+00 0.740876887776E+00
0.783491682982E+00 0.828719019240E+00 0.876723092665E+00 0.927677960640E+00 0.981769193865E+00
0.103919372210E+01 0.110016097286E+01 0.116489366530E+01 0.123362835906E+01 0.130661663999E+01
0.138412591374E+01 0.146644023855E+01 0.155386164523E+01 0.164671106083E+01 0.174532948693E+01
0.185007924492E+01 0.196134540572E+01 0.207953694662E+01 0.220508844955E+01 0.233846143076E+01
0.248014632451E+01 0.263066377705E+01 0.279056682691E+01 0.296044281221E+01 0.314091535524E+01
0.333264616336E+01 0.353633850503E+01 0.375273807501E+01 0.398263670413E+01 0.422687459573E+01
0.448634365348E+01 0.476198907163E+01 0.505481499074E+01 0.536588528613E+01 0.569632856285E+01
0.604734173097E+01 0.642019335770E+01 0.681622838223E+01 0.723687188504E+01 0.768363441142E+01
0.815811524751E+01 0.866200970872E+01 0.919711181169E+01 0.976532185362E+01 0.103686510397E+02
0.110092276442E+02 0.116893038144E+02 0.124112614920E+02 0.131776196261E+02 0.139910414866E+02
0.148543416348E+02 0.157704941788E+02 0.167426405142E+02 0.177740978526E+02 0.188683679606E+02
0.200291459910E+02 0.212603298042E+02 0.225660298838E+02 0.239505787365E+02 0.254185414331E+02
0.269747261095E+02 0.286241942800E+02 0.303722720026E+02 0.322245619420E+02 0.341869521311E+02
0.362656312094E+02 0.384670968047E+02 0.407981679972E+02 0.432659996703E+02 0.458780894988E+02
0.486422932403E+02 0.515668351529E+02 0.546603177372E+02 0.579317350473E+02 0.613904806267E+02
0.650463582129E+02 0.689095916944E+02 0.729908311876E+02 0.773011621426E+02 0.818521111169E+02
0.866556489980E+02 0.917241962377E+02 0.970706223065E+02 0.102708247024E+03 0.108650835459E+03
0.114912594945E+03 0.121508164325E+03 0.128452604932E+03 0.135761383756E+03 0.143450356494E+03
0.151535742789E+03 0.160034100791E+03 0.168962292690E+03 0.178337448159E+03 0.188176919990E+03
0.198498233413E+03 0.209319029849E+03 0.220657001680E+03 0.232529820841E+03 0.244955057159E+03
0.257950090015E+03 0.271532009352E+03 0.285717505813E+03 0.300522756497E+03 0.315963285957E+03
0.332053839961E+03 0.348808222401E+03 0.366239133899E+03 0.384358002726E+03 0.403174790919E+03
0.422697800085E+03 0.442933460693E+03 0.463886105108E+03 0.485557744805E+03 0.507947814681E+03
0.531052934927E+03 0.554866634179E+03 0.579379097993E+03 0.604576877828E+03 0.630442630823E+03
0.656954824562E+03 0.684087467971E+03 0.711809836650E+03 0.740086194840E+03 0.768875549624E+03
0.798131396035E+03 0.827801492222E+03 0.857827661334E+03 0.888145603269E+03 0.918684758591E+03
0.949368195146E+03 0.980112544950E+03 0.101082798920E+04 0.104141829330E+04 0.107178090858E+04
0.110180713502E+04 0.113138235562E+04 0.116038635189E+04 0.118869369381E+04 0.121617422101E+04
0.124269361195E+04 0.126811403987E+04 0.129229493052E+04 0.131509380631E+04 0.133636722740E+04
0.135597182242E+04 0.137376540572E+04 0.138960817668E+04 0.140336399098E+04 0.141490169941E+04
0.142409653594E+04 0.143083154887E+04 0.143499905618E+04 0.143650210683E+04 0.143525593438E+04
0.143118937728E+04 0.142424624740E+04 0.141438662416E+04 0.140158804785E+04 0.138584659440E+04
0.136717779977E+04 0.134561741838E+04 0.132122198808E+04 0.129406918156E+04 0.126425792780E+04
0.123190828063E+04 0.119716102650E+04 0.116017701415E+04 0.112113620267E+04 0.108023641993E+04
0.103769183377E+04 0.993731137402E+03 0.948595459398E+03 0.902536010694E+03 0.855811488459E+03
0.808685262545E+03 0.761422378024E+03 0.714286417966E+03 0.667536262072E+03 0.621422839198E+03
0.576185892986E+03 0.532050869646E+03 0.489225992408E+03 0.447899597104E+03 0.408237795819E+03
0.370382528336E+03 0.334450063879E+03 0.300530043708E+03 0.268685225856E+03 0.238952207460E+03
0.211343498854E+03 0.185851228909E+03 0.162452188039E+03 0.141112750259E+03 0.121791110818E+03
0.104434777385E+03 0.889742185544E+02 0.753170557380E+02 0.633476452391E+02 0.529332849508E+02
0.439337166108E+02 0.362092956245E+02 0.296256559160E+02 0.240555383123E+02 0.193793214039E+02
0.154852579571E+02 0.122697443501E+02 0.963761241968E+01 0.750235296808E+01 0.578620180566E+01
0.442005836250E+01 0.334323786452E+01 0.250307633342E+01 0.185441692590E+01 0.135900893058E+01
0.984850383876E+00 0.705502793788E+00 0.499403134536E+00 0.349194331710E+00 0.241091270573E+00
0.164295079154E+00 0.110464301447E+00 0.732477232609E-01 0.478802257769E-01 0.308402280573E-01
0.195650889325E-01 0.122192971895E-01 0.750933658877E-02 0.453870370333E-02 0.269658353953E-02
0.157404514647E-02 0.902201489617E-03 0.507489175895E-03 0.279983568828E-03 0.151411199676E-03
0.802105789501E-04 0.415980633698E-04 0.211053672821E-04 0.104686891047E-04 0.507297852871E-05
0.239986653162E-05 0.110748151761E-05 0.498164585772E-06 0.218246381732E-06 0.930462204307E-07
0.385705459620E-07 0.155322270598E-07 0.607064888593E-08 0.230064090626E-08 0.844596890037E-09
0.300052070147E-09 0.103046735029E-09 0.341735414738E-10 0.109313730015E-10 0.336885130247E-11
0.999049251460E-12 0.284739058902E-12 0.778933997966E-13 0.204252296350E-13 0.512679054376E-14
0.123003169651E-14 0.281668721203E-15 0.614683210188E-16 0.127635709678E-16 0.251766108898E-17
0.470977876714E-18 0.834128725317E-19 0.139611971818E-19 0.220431016388E-20 0.327688795035E-21
0.457764152609E-22 0.599706656548E-23 0.735276426007E-24 0.841872004599E-25 0.898181852997E-26
0.890868299073E-27 0.819539754515E-28 0.697552733080E-29 0.547953357410E-30 0.396226377528E-31
0.263035078133E-32 0.159865246838E-33 0.887003542174E-35 0.447969359959E-36 0.205306385056E-37
0.851186737438E-39 0.318206345849E-40
mkinetic energy-density pseudized
0.568189106483E-05 0.605742086990E-05 0.645777033992E-05 0.688457986599E-05 0.733959825659E-05
0.782468990312E-05 0.834184241907E-05 0.889317478406E-05 0.948094602611E-05 0.101075644778E-04
0.107755976443E-04 0.114877827230E-04 0.122470378196E-04 0.130564739040E-04 0.139194075577E-04
0.148393745631E-04 0.158201443906E-04 0.168657356440E-04 0.179804325264E-04 0.191688023936E-04
0.204357144693E-04 0.217863597955E-04 0.232262725025E-04 0.247613524844E-04 0.263978895734E-04
0.281425893116E-04 0.300026004261E-04 0.319855441204E-04 0.340995453014E-04 0.363532658702E-04
0.387559402134E-04 0.413174130400E-04 0.440481797187E-04 0.469594292823E-04 0.500630902727E-04
0.533718796170E-04 0.568993547341E-04 0.606599690841E-04 0.646691313900E-04 0.689432687733E-04
0.734998940621E-04 0.783576775477E-04 0.835365234844E-04 0.890576516444E-04 0.949436842633E-04
0.101218738733E-03 0.107908526417E-03 0.115040458004E-03 0.122643755815E-03 0.130749573542E-03
0.139391123894E-03 0.148603814684E-03 0.158425393902E-03 0.168896104393E-03 0.180058848735E-03
0.191959365035E-03 0.204646414331E-03 0.218171980383E-03 0.232591482669E-03 0.247964003462E-03
0.264352529906E-03 0.281824212098E-03 0.300450638225E-03 0.320308127885E-03 0.341478044796E-03
0.364047130166E-03 0.388107858104E-03 0.413758814515E-03 0.441105101038E-03 0.470258765679E-03
0.501339261907E-03 0.534473938093E-03 0.569798559291E-03 0.607457863506E-03 0.647606154729E-03
0.690407935162E-03 0.736038579225E-03 0.784685052111E-03 0.836546675830E-03 0.891835945877E-03
0.950779401873E-03 0.101361855575E-02 0.108061088127E-02 0.115203086894E-02 0.122817115066E-02
0.130934369868E-02 0.139588110379E-02 0.148813793798E-02 0.158649220717E-02 0.169134689995E-02
0.180313163863E-02 0.192230443942E-02 0.204935358895E-02 0.218479964479E-02 0.232919756815E-02
0.248313899749E-02 0.264725467250E-02 0.282221701809E-02 0.300874289924E-02 0.320759655790E-02
0.341959274384E-02 0.364560005257E-02 0.388654448360E-02 0.414341323403E-02 0.441725874263E-02
0.470920300123E-02 0.502044215095E-02 0.535225138208E-02 0.570599015776E-02 0.608310778271E-02
0.648514933992E-02 0.691376201952E-02 0.737070186578E-02 0.785784096984E-02 0.837717513750E-02
0.893083206369E-02 0.952108004674E-02 0.101503372783E-01 0.108211817471E-01 0.115363617963E-01
0.122988073784E-01 0.131116420539E-01 0.139781957814E-01 0.149020185530E-01 0.158868949295E-01
0.169368595361E-01 0.180562135803E-01 0.192495424605E-01 0.205217345378E-01 0.218780011452E-01
0.233238979194E-01 0.248653475387E-01 0.265086639625E-01 0.282605782693E-01 0.301282662004E-01
0.321193775194E-01 0.342420673092E-01 0.365050293321E-01 0.389175315909E-01 0.414894542332E-01
0.442313299553E-01 0.471543870687E-01 0.502705954043E-01 0.535927152414E-01 0.571343494593E-01
0.609099991230E-01 0.649351227293E-01 0.692261993520E-01 0.738007959424E-01 0.786776390574E-01
0.838766913040E-01 0.894192328105E-01 0.953279480511E-01 0.101627018374E+00 0.108342220609E+00
0.115501032139E+00 0.123132742878E+00 0.131268574580E+00 0.139941807977E+00 0.149187918238E+00
0.159044719302E+00 0.169552517653E+00 0.180754276143E+00 0.192695788527E+00 0.205425865389E+00
0.218996532192E+00 0.233463240241E+00 0.248885091378E+00 0.265325077293E+00 0.282850334388E+00
0.301532415175E+00 0.321447577271E+00 0.342677091099E+00 0.365307567479E+00 0.389431306368E+00
0.415146668065E+00 0.442558468306E+00 0.471778398721E+00 0.502925474235E+00 0.536126509089E+00
0.571516623223E+00 0.609239780891E+00 0.649449363470E+00 0.692308778530E+00 0.737992107342E+00
0.786684793119E+00 0.838584372404E+00 0.893901252140E+00 0.952859535071E+00 0.101569789627E+01
0.108267051370E+01 0.115404805586E+01 0.123011872966E+01 0.131118939189E+01 0.139758672760E+01
0.148965849910E+01 0.158777486908E+01 0.169232980173E+01 0.180374254573E+01 0.192245920298E+01
0.204895438722E+01 0.218373297652E+01 0.232733196375E+01 0.248032240908E+01 0.264331149866E+01
0.281694471321E+01 0.300190811044E+01 0.319893072488E+01 0.340878708826E+01 0.363229987352E+01
0.387034266469E+01 0.412384285467E+01 0.439378467187E+01 0.468121233591E+01 0.498723334170E+01
0.531302186957E+01 0.565982231790E+01 0.602895295285E+01 0.642180966760E+01 0.683986984116E+01
0.728469628393E+01 0.775794125390E+01 0.826135052348E+01 0.879676747272E+01 0.936613717948E+01
0.997151047141E+01 0.106150478979E+02 0.112990235729E+02 0.120258288304E+02 0.127979756257E+02
0.136180996034E+02 0.144889627412E+02 0.154134554660E+02 0.163945981203E+02 0.174355416430E+02
0.185395673061E+02 0.197100853300E+02 0.209506321734E+02 0.222648662712E+02 0.236565619604E+02
0.251296013053E+02 0.266879634999E+02 0.283357114827E+02 0.300769753664E+02 0.319159322358E+02
0.338567818251E+02 0.359037175383E+02 0.380608922254E+02 0.403323780794E+02 0.427221199672E+02
0.452338814599E+02 0.478711827836E+02 0.506372298680E+02 0.535348336441E+02 0.565663187148E+02
0.597334205233E+02 0.630371701555E+02 0.664777659590E+02 0.700544312346E+02 0.737652573804E+02
0.776070320369E+02 0.815750520254E+02 0.856629211825E+02 0.898623336081E+02 0.941628433655E+02
0.985516223189E+02 0.103013208600E+03 0.107529249161E+03 0.112078241041E+03 0.116635277331E+03
0.121171805463E+03 0.125655407236E+03 0.130049612155E+03 0.134313757939E+03 0.138402914626E+03
0.142267891452E+03 0.145855348471E+03 0.149108037735E+03 0.151965201461E+03 0.154363156877E+03
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-0.556057002956E+02 -0.555955304557E+02 -0.555848732139E+02 -0.555737194826E+02 -0.555620623267E+02
-0.555498974038E+02 -0.555372234608E+02 -0.555240428919E+02 -0.555103623613E+02 -0.554961934979E+02
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-0.298988653444E+02 -0.291162209731E+02 -0.283417366287E+02 -0.275768340212E+02 -0.268230227457E+02
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-0.956238581692E+01 -0.927323445452E+01
core charge-density (pseudized)
0.147489323915E-07 0.157237246997E-07 0.167629433682E-07 0.178708464893E-07 0.190519735831E-07
0.203111641972E-07 0.216535777366E-07 0.230847146036E-07 0.246104387355E-07 0.262370016308E-07
0.279710679647E-07 0.298197428969E-07 0.317906011836E-07 0.338917182150E-07 0.361317031030E-07
0.385197339564E-07 0.410655954867E-07 0.437797191008E-07 0.466732256415E-07 0.497579709552E-07
0.530465944689E-07 0.565525709795E-07 0.602902658653E-07 0.642749939465E-07 0.685230822361E-07
0.730519368380E-07 0.778801142668E-07 0.830273974811E-07 0.885148769419E-07 0.943650370286E-07
0.100601848166E-06 0.107250865042E-06 0.114339331311E-06 0.121896291229E-06 0.129952708650E-06
0.138541593906E-06 0.147698139058E-06 0.157459862089E-06 0.167866760639E-06 0.178961475880E-06
0.190789467240E-06 0.203399198668E-06 0.216842337203E-06 0.231173964682E-06 0.246452803425E-06
0.262741456846E-06 0.280106665961E-06 0.298619582851E-06 0.318356062203E-06 0.339396972109E-06
0.361828525416E-06 0.385742632973E-06 0.411237280220E-06 0.438416928676E-06 0.467392943950E-06
0.498284052051E-06 0.531216825848E-06 0.566326203688E-06 0.603756042283E-06 0.643659706144E-06
0.686200695969E-06 0.731553318561E-06 0.779903401023E-06 0.831449052157E-06 0.886401474180E-06
0.944985828093E-06 0.100744215623E-05 0.107402636581E-05 0.114501127745E-05 0.122068774299E-05
0.130136583724E-05 0.138737612841E-05 0.147907103256E-05 0.157682625757E-05 0.168104234249E-05
0.179214629866E-05 0.191059335933E-05 0.203686884480E-05 0.217149015097E-05 0.231500886918E-05
0.246801304622E-05 0.263112959370E-05 0.280502685662E-05 0.299041735169E-05 0.318806068669E-05
0.339876667265E-05 0.362339864178E-05 0.386287698467E-05 0.411818292124E-05 0.439036252084E-05
0.468053098813E-05 0.498987723210E-05 0.531966873707E-05 0.567125675558E-05 0.604608184445E-05
0.644567976664E-05 0.687168778318E-05 0.732585136086E-05 0.781003132309E-05 0.832621147344E-05
0.887650672278E-05 0.946317175357E-05 0.100886102566E-04 0.107553847780E-04 0.114662272171E-04
0.122240500178E-04 0.130319580990E-04 0.138932615744E-04 0.148114893112E-04 0.157904033859E-04
0.168340144944E-04 0.179465983806E-04 0.191327133498E-04 0.203972189397E-04 0.217452958247E-04
0.231824670343E-04 0.247146205741E-04 0.263480335405E-04 0.280893978278E-04 0.299458475343E-04
0.319249881769E-04 0.340349278368E-04 0.362843103603E-04 0.386823507536E-04 0.412388729131E-04
0.439643498485E-04 0.468699465605E-04 0.499675657494E-04 0.532698965413E-04 0.567904664302E-04
0.605436966487E-04 0.645449611931E-04 0.688106497426E-04 0.733582347315E-04 0.782063428451E-04
0.833748312332E-04 0.888848687496E-04 0.947590225503E-04 0.101021350401E-03 0.107697499072E-03
0.114814809218E-03 0.122402427171E-03 0.130491424100E-03 0.139114923021E-03 0.148308234175E-03
0.158108999318E-03 0.168557345515E-03 0.179696049052E-03 0.191570710142E-03 0.204229939114E-03
0.217725554860E-03 0.232112796313E-03 0.247450547837E-03 0.263801579419E-03 0.281232802632E-03
0.299815543403E-03 0.319625832680E-03 0.340744716156E-03 0.363258584297E-03 0.387259523989E-03
0.412845693210E-03 0.440121720213E-03 0.469199128813E-03 0.500196791460E-03 0.533241411891E-03
0.568468039272E-03 0.606020615845E-03 0.646052560237E-03 0.688727388718E-03 0.734219376822E-03
0.782714263915E-03 0.834410003440E-03 0.889517561729E-03 0.948261768468E-03 0.101088222205E-02
0.107763425329E-02 0.114878995116E-02 0.122463925433E-02 0.130549111278E-02 0.139167472364E-02
0.148354084587E-02 0.158146319872E-02 0.168583994893E-02 0.179709529206E-02 0.191568113377E-02
0.204207887678E-02 0.217680131992E-02 0.232039467589E-02 0.247344071446E-02 0.263655903860E-02
0.281040950086E-02 0.299569476811E-02 0.319316304279E-02 0.340361094929E-02 0.362788659439E-02
0.386689281091E-02 0.412159059431E-02 0.439300274184E-02 0.468221770449E-02 0.499039366199E-02
0.531876283136E-02 0.566863601962E-02 0.604140743136E-02 0.643855974172E-02 0.686166944550E-02
0.731241249241E-02 0.779257021865E-02 0.830403558395E-02 0.884881972286E-02 0.942905881786E-02
0.100470213009E-01 0.107051153878E-01 0.114058969498E-01 0.121520777212E-01 0.129465338426E-01
0.137923147345E-01 0.146926522905E-01 0.156509703789E-01 0.166708946309E-01 0.177562624923E-01
0.189111335043E-01 0.201397997730E-01 0.214467965761E-01 0.228369130445E-01 0.243152028435E-01
0.258869947628E-01 0.275579031082E-01 0.293338377684E-01 0.312210138072E-01 0.332259604089E-01
0.353555289728E-01 0.376169001240E-01 0.400175893710E-01 0.425654510991E-01 0.452686805450E-01
0.481358133485E-01 0.511757222187E-01 0.543976101934E-01 0.578109999013E-01 0.614257181606E-01
0.652518751662E-01 0.692998374308E-01 0.735801935441E-01 0.781037117145E-01 0.828812879444E-01
0.879238835728E-01 0.932424507965E-01 0.988478446526E-01 0.104750719816E+00 0.110961410433E+00
0.117489791087E+00 0.124345116883E+00 0.131535840496E+00 0.139069404012E+00 0.146952003243E+00
0.155188322277E+00 0.163781235975E+00 0.172731478303E+00 0.182037274525E+00 0.191693935634E+00
0.201693413798E+00 0.212023818233E+00 0.222668891705E+00 0.233607448941E+00 0.244812779511E+00
0.256252019476E+00 0.267885498108E+00 0.279666068488E+00 0.291538433785E+00 0.303438484570E+00
0.315292666597E+00 0.327017403300E+00 0.338518602624E+00 0.349691283819E+00 0.360419366469E+00
0.370575671053E+00 0.380022187681E+00 0.388610676968E+00 0.396183673902E+00 0.402575971416E+00
0.407616664556E+00 0.411131837409E+00 0.412947972369E+00 0.412896152990E+00 0.410817115981E+00
0.406567182440E+00 0.400025060757E+00 0.391099460938E+00 0.379737389500E+00 0.365932902766E+00
0.349735981950E+00 0.331261054399E+00 0.310694521712E+00 0.288300469889E+00 0.264423534959E+00
0.239487691010E+00 0.213989533540E+00 0.188484475674E+00 0.163564194113E+00 0.139823703540E+00
0.117816663142E+00 0.979979995619E-01 0.806537495603E-01 0.658206202479E-01 0.532867336634E-01
0.427847431318E-01 0.340610365650E-01 0.268787587948E-01 0.210195271001E-01 0.162845404586E-01
0.124951006776E-01 0.949259334808E-02 0.713799599255E-02 0.531099208591E-02 0.390877477600E-02
0.284462448007E-02 0.204634106221E-02 0.145460473381E-02 0.102133087551E-02 0.708073374530E-03
0.484519560909E-03 0.327108148729E-03 0.217790419113E-03 0.142944772628E-03 0.924461362998E-04
0.588847727770E-04 0.369238868727E-04 0.227819976051E-04 0.138241720686E-04 0.824565672535E-05
0.483190808207E-05 0.278022716817E-05 0.156986820945E-05 0.869385584710E-06 0.471916064922E-06
0.250927602617E-06 0.130611976559E-06 0.665087889523E-07 0.331083799156E-07 0.161009523537E-07
0.764367191246E-08 0.353965786418E-08 0.159768327261E-08 0.702329016268E-09 0.300434577320E-09
0.124952632928E-09 0.504825523065E-10 0.197942289968E-10 0.752531128034E-11 0.277122468586E-11
0.987502516800E-12 0.340146602500E-12 0.113131009972E-12 0.362906138327E-13 0.112149281807E-13
0.333474823444E-14 0.952907651413E-15 0.261335379919E-15 0.686949560577E-16 0.172834782528E-16
0.415621403786E-17 0.953862760503E-18 0.208610131279E-18 0.434075926820E-19 0.857974836055E-20
0.160819063171E-20 0.285369391929E-21 0.478534592911E-22 0.756937878523E-23 0.112726958952E-23
0.157750103656E-24 0.207020105893E-25 0.254246630802E-26 0.291586629105E-27 0.311594471933E-28
0.309549940396E-29 0.285211922806E-30 0.243133434244E-31 0.191280939858E-32 0.138523486836E-33
0.920954475313E-35 0.560553080620E-36 0.311473625842E-37 0.157533901958E-38 0.723029832857E-40
0.300197323636E-41 0.112388366712E-42
pseudo wavefunction
0.717870212539E-04 0.741213560954E-04 0.765315976822E-04 0.790202143122E-04 0.815897545464E-04
0.842428498184E-04 0.869822171295E-04 0.898106618312E-04 0.927310804979E-04 0.957464638936E-04
0.988599000342E-04 0.102074577350E-03 0.105393787952E-03 0.108820931002E-03 0.112359516193E-03
0.116013167345E-03 0.119785626117E-03 0.123680755836E-03 0.127702545455E-03 0.131855113638E-03
0.136142712977E-03 0.140569734348E-03 0.145140711408E-03 0.149860325237E-03 0.154733409131E-03
0.159764953553E-03 0.164960111245E-03 0.170324202502E-03 0.175862720621E-03 0.181581337528E-03
0.187485909587E-03 0.193582483594E-03 0.199877302973E-03 0.206376814169E-03 0.213087673248E-03
0.220016752716E-03 0.227171148554E-03 0.234558187489E-03 0.242185434491E-03 0.250060700528E-03
0.258192050559E-03 0.266587811795E-03 0.275256582228E-03 0.284207239434E-03 0.293448949666E-03
0.302991177242E-03 0.312843694232E-03 0.323016590474E-03 0.333520283899E-03 0.344365531203E-03
0.355563438864E-03 0.367125474513E-03 0.379063478683E-03 0.391389676926E-03 0.404116692342E-03
0.417257558500E-03 0.430825732791E-03 0.444835110203E-03 0.459300037554E-03 0.474235328186E-03
0.489656277133E-03 0.505578676782E-03 0.522018833052E-03 0.538993582087E-03 0.556520307498E-03
0.574616958170E-03 0.593302066637E-03 0.612594768065E-03 0.632514819846E-03 0.653082621830E-03
0.674319237220E-03 0.696246414140E-03 0.718886607904E-03 0.742263004016E-03 0.766399541914E-03
0.791320939481E-03 0.817052718362E-03 0.843621230100E-03 0.871053683120E-03 0.899378170592E-03
0.928623699203E-03 0.958820218858E-03 0.989998653356E-03 0.102219093205E-02 0.105543002256E-02
0.108974996451E-02 0.112518590440E-02 0.116177413161E-02 0.119955211555E-02 0.123855854402E-02
0.127883336283E-02 0.132041781675E-02 0.136335449169E-02 0.140768735832E-02 0.145346181714E-02
0.150072474491E-02 0.154952454271E-02 0.159991118547E-02 0.165193627315E-02 0.170565308359E-02
0.176111662707E-02 0.181838370261E-02 0.187751295618E-02 0.193856494072E-02 0.200160217815E-02
0.206668922341E-02 0.213389273055E-02 0.220328152096E-02 0.227492665389E-02 0.234890149919E-02
0.242528181242E-02 0.250414581244E-02 0.258557426149E-02 0.266965054791E-02 0.275646077147E-02
0.284609383159E-02 0.293864151833E-02 0.303419860636E-02 0.313286295206E-02 0.323473559360E-02
0.333992085451E-02 0.344852645040E-02 0.356066359929E-02 0.367644713543E-02 0.379599562692E-02
0.391943149703E-02 0.404688114960E-02 0.417847509835E-02 0.431434810058E-02 0.445463929505E-02
0.459949234441E-02 0.474905558227E-02 0.490348216505E-02 0.506293022866E-02 0.522756305044E-02
0.539754921621E-02 0.557306279282E-02 0.575428350626E-02 0.594139692561E-02 0.613459465290E-02
0.633407451916E-02 0.654004078683E-02 0.675270435876E-02 0.697228299390E-02 0.719900153015E-02
0.743309211423E-02 0.767479443923E-02 0.792435598963E-02 0.818203229448E-02 0.844808718861E-02
0.872279308240E-02 0.900643124026E-02 0.929929206815E-02 0.960167541034E-02 0.991389085588E-02
0.102362580549E-01 0.105691070451E-01 0.109127785891E-01 0.112676245222E-01 0.116340081116E-01
0.120123044275E-01 0.124029007258E-01 0.128061968434E-01 0.132226056057E-01 0.136525532483E-01
0.140964798510E-01 0.145548397869E-01 0.150281021851E-01 0.155167514090E-01 0.160212875491E-01
0.165422269325E-01 0.170801026480E-01 0.176354650888E-01 0.182088825117E-01 0.188009416146E-01
0.194122481327E-01 0.200434274532E-01 0.206951252500E-01 0.213680081381E-01 0.220627643495E-01
0.227801044296E-01 0.235207619565E-01 0.242854942825E-01 0.250750832991E-01 0.258903362262E-01
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ae wavefunction
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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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pseudo wavefunction
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ae wavefunction
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0.326521247544E-02 0.259148344728E-02
pseudo wavefunction
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ae wavefunction
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pseudo wavefunction
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0.379239843918E-12 0.417451695540E-12 0.459513737551E-12 0.505813911529E-12 0.556779247680E-12
0.612879803375E-12 0.674632998526E-12 0.742608387787E-12 0.817432913609E-12 0.899796688574E-12
0.990459360361E-12 0.109025711804E-11 0.120011040430E-11 0.132103240478E-11 0.145413839275E-11
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0.346480728260E-08 0.381391770103E-08 0.419820410287E-08 0.462121077765E-08 0.508683913252E-08
0.559938367478E-08 0.616357161998E-08 0.678460649077E-08 0.746821610871E-08 0.822070542157E-08
0.904901465338E-08 0.996078331352E-08 0.109644206552E-07 0.120691832330E-07 0.132852602750E-07
0.146238676566E-07 0.160973513431E-07 0.177193012540E-07 0.195046766009E-07 0.214699438530E-07
0.236332286040E-07 0.260144827398E-07 0.286356684501E-07 0.315209607793E-07 0.346969705854E-07
0.381929899635E-07 0.420412623963E-07 0.462772801233E-07 0.509401114708E-07 0.560727611620E-07
0.617225669285E-07 0.679416360814E-07 0.747873260685E-07 0.823227734467E-07 0.906174761503E-07
0.997479344216E-07 0.109798356316E-06 0.120861434285E-06 0.133039199999E-06 0.146443965292E-06
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0.420997591092E-06 0.463415959583E-06 0.510108197527E-06 0.561504907267E-06 0.618080073249E-06
0.680355432295E-06 0.748905284077E-06 0.824361786101E-06 0.907420782017E-06 0.998848216932E-06
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0.287137466483E-05 0.316066826891E-05 0.347910676247E-05 0.382962605234E-05 0.421545774227E-05
0.464015890585E-05 0.510764485569E-05 0.562222520997E-05 0.618864358808E-05 0.681212129988E-05
0.749840543021E-05 0.825382176004E-05 0.908533301037E-05 0.100006029434E-04 0.110080669094E-04
0.121170094859E-04 0.133376499222E-04 0.146812361711E-04 0.161601483704E-04 0.177880127219E-04
0.195798268098E-04 0.215520975061E-04 0.237229927228E-04 0.261125083997E-04 0.287426522520E-04
0.316376459549E-04 0.348241476104E-04 0.383314965245E-04 0.421919825229E-04 0.464411422580E-04
0.511180852005E-04 0.562658522776E-04 0.619318104125E-04 0.681680865408E-04 0.750320450365E-04
0.825868128621E-04 0.909018571884E-04 0.100053620693E-03 0.110126220257E-03 0.121212215349E-03
0.133413452981E-03 0.146841996821E-03 0.161621148755E-03 0.177886572037E-03 0.195787525994E-03
0.215488223285E-03 0.237169321721E-03 0.261029563828E-03 0.287287578599E-03 0.316183861263E-03
0.347982948380E-03 0.382975807259E-03 0.421482460425E-03 0.463854867865E-03 0.510480091867E-03
0.561783771577E-03 0.618233936919E-03 0.680345194216E-03 0.748683318812E-03 0.823870293169E-03
0.906589832373E-03 0.997593442687E-03 0.109770706281E-02 0.120783834183E-02 0.132898461242E-02
0.146224162289E-02 0.160881309701E-02 0.177002119600E-02 0.194731796337E-02 0.214229783948E-02
0.235671133938E-02 0.259247999482E-02 0.285171266829E-02 0.313672335509E-02 0.345005059693E-02
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0.610085815477E-02 0.670729206861E-02 0.737340795328E-02 0.810497646116E-02 0.890830850756E-02
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0.625074601835E-01 0.683944253899E-01 0.748069889401E-01 0.817872985524E-01 0.893800896565E-01
0.976327087372E-01 0.106595109256E+00 0.116319814689E+00 0.126861842716E+00 0.138278584091E+00
0.150629629366E+00 0.163976536310E+00 0.178382530790E+00 0.193912133953E+00 0.210630708984E+00
0.228603921478E+00 0.247897108755E+00 0.268574555235E+00 0.290698673537E+00 0.314329094223E+00
0.339521671241E+00 0.366327415205E+00 0.394791372634E+00 0.424951476154E+00 0.456837398309E+00
0.490469449636E+00 0.525857569691E+00 0.563000466916E+00 0.601884968634E+00 0.642485644646E+00
0.684764765041E+00 0.728672642575E+00 0.774148389650E+00 0.821121086118E+00 0.869511303486E+00
0.919232859774E+00 0.970194584081E+00 0.102230174836E+01 0.107545667550E+01 0.112955785994E+01
0.118449674704E+01 0.124015112359E+01 0.129637389681E+01 0.135297591599E+01 0.140970146592E+01
0.146619519423E+01 0.152195959914E+01 0.157630288396E+01 0.162835935731E+01 0.167736420171E+01
0.172253878183E+01 0.176302757450E+01 0.179789757860E+01 0.182613943569E+01 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00
ae wavefunction
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0.126839848526E-11 0.139136639577E-11 0.152503893926E-11 0.167045300836E-11 0.182873926272E-11
0.200113130604E-11 0.218897574811E-11 0.239374320902E-11 0.261704036302E-11 0.286062313162E-11
0.312641113365E-11 0.341650351902E-11 0.373319632211E-11 0.407900148378E-11 0.445666770785E-11
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0.758176268637E-11 0.828471752945E-11 0.905331573501E-11 0.989378345051E-11 0.108129431408E-10
0.118182716463E-10 0.129179636262E-10 0.141210014679E-10 0.154372320343E-10 0.168774506272E-10
0.184534937699E-10 0.201783405754E-10 0.220662244123E-10 0.241327554514E-10 0.263950552680E-10
0.288719048175E-10 0.315839069435E-10 0.345536648856E-10 0.378059784521E-10 0.413680598303E-10
0.452697701073E-10 0.495438799860E-10 0.542263556859E-10 0.593566735122E-10 0.649781654077E-10
0.711383989586E-10 0.778895945126E-10 0.852890850416E-10 0.933998196094E-10 0.102290919554E-09
0.112038285513E-09 0.122725271673E-09 0.134443418256E-09 0.147293266648E-09 0.161385246161E-09
0.176840655001E-09 0.193792738241E-09 0.212387872098E-09 0.232786863580E-09 0.255166386453E-09
0.279720552626E-09 0.306662645117E-09 0.336227023945E-09 0.368671217640E-09 0.404278228127E-09
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0.704091740501E-09 0.772503542527E-09 0.847623202322E-09 0.930113308648E-09 0.102070226701E-08
0.112019086202E-08 0.122945947574E-08 0.134947603047E-08 0.148130472349E-08 0.162611563349E-08
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0.200702364573E-06 0.220728823017E-06 0.242756164628E-06 0.266984352719E-06 0.293633320179E-06
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0.134644562799E-05 0.148089871330E-05 0.162877049183E-05 0.179139801386E-05 0.197025118398E-05
0.216694590681E-05 0.238325852558E-05 0.262114167978E-05 0.288274172020E-05 0.317041783264E-05
0.348676303680E-05 0.383462724218E-05 0.421714256025E-05 0.463775109222E-05 0.510023543097E-05
0.560875213997E-05 0.616786849620E-05 0.678260281158E-05 0.745846867721E-05 0.820152350717E-05
0.901842179422E-05 0.991647352889E-05 0.109037082751E-04 0.119889454424E-04 0.131818713454E-04
0.144931236953E-04 0.159343842286E-04 0.175184802456E-04 0.192594958977E-04 0.211728941471E-04
0.232756503997E-04 0.255863989103E-04 0.281255931554E-04 0.309156814799E-04 0.339812994423E-04
0.373494804095E-04 0.410498860978E-04 0.451150589017E-04 0.495806980228E-04 0.544859615869E-04
0.598737971337E-04 0.657913030716E-04 0.722901239210E-04 0.794268824138E-04 0.872636517858E-04
0.958684718874E-04 0.105315913050E-03 0.115687691981E-03 0.127073344335E-03 0.139570958985E-03
0.153287979453E-03 0.168342078416E-03 0.184862111703E-03 0.202989158688E-03 0.222877656622E-03
0.244696636990E-03 0.268631072673E-03 0.294883345403E-03 0.323674843707E-03 0.355247702407E-03
0.389866695558E-03 0.427821295630E-03 0.469427912755E-03 0.515032328863E-03 0.565012342686E-03
0.619780642750E-03 0.679787926777E-03 0.745526287210E-03 0.817532884008E-03 0.896393927346E-03
0.982748994396E-03 0.107729570606E-02 0.118079479125E-02 0.129407556806E-02 0.141804187321E-02
0.155367847300E-02 0.170205799114E-02 0.186434839097E-02 0.204182105167E-02 0.223585948052E-02
0.244796870552E-02 0.267978539489E-02 0.293308875266E-02 0.320981224178E-02 0.351205618869E-02
0.384210132558E-02 0.420242332915E-02 0.459570841669E-02 0.502487006264E-02 0.549306690085E-02
0.600372187951E-02 0.656054273727E-02 0.716754387084E-02 0.782906966459E-02 0.854981935430E-02
0.933487349626E-02 0.101897221136E-01 0.111202945897E-01 0.121329913783E-01 0.132347175953E-01
0.144329185565E-01 0.157356173194E-01 0.171514542822E-01 0.186897288875E-01 0.203604434695E-01
0.221743492738E-01 0.241429946692E-01 0.262787755559E-01 0.285949879610E-01 0.311058827910E-01
0.338267226925E-01 0.367738409405E-01 0.399647022464E-01 0.434179653330E-01 0.471535470761E-01
0.511926879514E-01 0.555580184462E-01 0.602736260062E-01 0.653651219720E-01 0.708597078294E-01
0.767862399466E-01 0.831752918059E-01 0.900592125705E-01 0.974721806736E-01 0.105450251008E+00
0.114031394278E+00 0.123255527214E+00 0.133164532784E+00 0.143802270429E+00 0.155214578055E+00
0.167449270512E+00 0.180556144300E+00 0.194587005689E+00 0.209595748943E+00 0.225638518588E+00
0.242773983017E+00 0.261063703542E+00 0.280572477180E+00 0.301368368304E+00 0.323522018082E+00
0.347104921536E+00 0.372186817020E+00 0.398832952496E+00 0.427102262806E+00 0.457047018157E+00
0.488713548658E+00 0.522143048583E+00 0.557371674774E+00 0.594429764298E+00 0.633340403519E+00
0.674117641745E+00 0.716764537885E+00 0.761271118105E+00 0.807612254864E+00 0.855745443001E+00
0.905608436954E+00 0.957116708034E+00 0.101016068946E+01 0.106460277842E+01 0.112027408317E+01
0.117697090472E+01 0.123445096306E+01 0.129242938464E+01 0.135057448453E+01 0.140850339088E+01
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0.172253878183E+01 0.176302757450E+01 0.179789757860E+01 0.182613943569E+01 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00
pseudo wavefunction
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ae wavefunction
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0.000000000000E+00 0.000000000000E+00
End of Dataset
PAW_PBE H 15Jun2001
1.00000000000000
parameters from PSCTR are:
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050
5.77 5.50 5.37 5.11 4.99 4.75 4.52 4.40
4.19 3.98 3.88 3.68 3.49 3.31 3.14 2.98
2.83 2.68 2.54 2.35 2.22 2.11 1.94 1.84
1.74 1.61 1.48 1.40 1.29 1.19 1.09 1.01
0.925 0.851 0.782 0.719 0.642 0.590 0.526 0.482
0.430 0.382 0.339 0.301 0.267 0.236 0.209 0.178
0.157 0.133 0.113 0.988E-01 0.832E-01 0.697E-01 0.562E-01 0.467E-01
0.386E-01 0.305E-01 0.239E-01 0.186E-01 0.143E-01 0.109E-01 0.820E-02 0.580E-02
0.425E-02 0.291E-02 0.195E-02 0.130E-02 0.808E-03 0.544E-03 0.368E-03 0.278E-03
0.239E-03 0.227E-03 0.225E-03 0.224E-03 0.218E-03 0.204E-03 0.181E-03 0.156E-03
0.127E-03 0.983E-04 0.735E-04 0.520E-04 0.369E-04 0.274E-04 0.225E-04 0.204E-04
0.201E-04 0.200E-04 0.193E-04 0.178E-04 0.151E-04 0.121E-04 0.914E-05 0.676E-05
0.512E-05 0.437E-05 0.412E-05 0.410E-05
END of PSCTR-controll parameters
local part
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0.74009930E-02 0.73854163E-02 0.73697867E-02 0.73541005E-02 0.73383551E-02
0.73225489E-02 0.73066816E-02 0.72907538E-02 0.72747672E-02 0.72587245E-02
0.72426295E-02 0.72264869E-02 0.72103023E-02 0.71940821E-02 0.71778338E-02
0.71615653E-02 0.71452853E-02 0.71290031E-02 0.71127286E-02 0.70964719E-02
0.70802435E-02 0.70640541E-02 0.70479144E-02 0.70318352E-02 0.70158268E-02
0.69998996E-02 0.69840634E-02 0.69683274E-02 0.69527005E-02 0.69371907E-02
0.69218054E-02 0.69065510E-02 0.68914332E-02 0.68764567E-02 0.68616255E-02
0.68469424E-02 0.68324093E-02 0.68180272E-02 0.68037962E-02 0.67897153E-02
0.67757826E-02 0.67619954E-02 0.67483499E-02 0.67348415E-02 0.67214650E-02
0.67082139E-02 0.66950815E-02 0.66820600E-02 0.66691414E-02 0.66563167E-02
0.66435770E-02 0.66309126E-02 0.66183138E-02 0.66057709E-02 0.65932738E-02
0.65808130E-02 0.65683787E-02 0.65559616E-02 0.65435530E-02 0.65311442E-02
0.65187274E-02 0.65062953E-02 0.64938412E-02 0.64813592E-02 0.64688439E-02
0.64562910E-02 0.64436966E-02 0.64310580E-02 0.64183730E-02 0.64056404E-02
0.63928596E-02 0.63800311E-02 0.63671561E-02 0.63542365E-02 0.63412751E-02
0.63282753E-02 0.63152413E-02 0.63021781E-02 0.62890910E-02 0.62759860E-02
gradient corrections used for XC
5
atomic pseudo charge-density
0.10000000E+01 0.99507271E+00 0.98052707E+00 0.95704568E+00 0.92568373E+00
0.88776197E+00 0.84474519E+00 0.79812454E+00 0.74931839E+00 0.69959966E+00
0.65005177E+00 0.60155049E+00 0.55476631E+00 0.51018082E+00 0.46811135E+00
0.42873902E+00 0.39213662E+00 0.35829427E+00 0.32714173E+00 0.29856681E+00
0.27243019E+00 0.24857680E+00 0.22684441E+00 0.20706984E+00 0.18909339E+00
0.17276170E+00 0.15792970E+00 0.14446162E+00 0.13223147E+00 0.12112317E+00
0.11103030E+00 0.10185573E+00 0.93511122E-01 0.85916370E-01 0.78998981E-01
0.72693483E-01 0.66940835E-01 0.61687850E-01 0.56886663E-01 0.52494223E-01
0.48471824E-01 0.44784673E-01 0.41401501E-01 0.38294197E-01 0.35437485E-01
0.32808629E-01 0.30387170E-01 0.28154684E-01 0.26094570E-01 0.24191860E-01
0.22433043E-01 0.20805918E-01 0.19299454E-01 0.17903669E-01 0.16609522E-01
0.15408814E-01 0.14294104E-01 0.13258632E-01 0.12296247E-01 0.11401351E-01
0.10568838E-01 0.97940489E-02 0.90727275E-02 0.84009799E-02 0.77752401E-02
0.71922383E-02 0.66489732E-02 0.61426860E-02 0.56708380E-02 0.52310902E-02
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0.57686661E-07 0.57565098E-07 0.56993581E-07 0.55985174E-07 0.54556096E-07
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0.39771851E-08 0.41451534E-08 0.42757806E-08 0.43684391E-08 0.44228326E-08
0.44389952E-08 0.44172871E-08 0.43583880E-08 0.42632864E-08 0.41332674E-08
0.39698979E-08 0.37750103E-08 0.35506830E-08 0.32992204E-08 0.30231294E-08
0.27250951E-08 0.24079556E-08 0.20746757E-08 0.17283203E-08 0.13720269E-08
0.10089773E-08 0.64236926E-09 0.27538869E-09 -0.88817403E-10 -0.44716714E-09
-0.79666932E-09 -0.11344482E-08 -0.14577675E-08 -0.17640519E-08 -0.20509075E-08
-0.23161397E-08 -0.25577690E-08 -0.27740457E-08 -0.29634625E-08 -0.31247643E-08
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-0.29480357E-08 -0.27692003E-08 -0.25691764E-08 -0.23500045E-08 -0.21138630E-08
-0.18630473E-08 -0.15999480E-08 -0.13270290E-08 -0.10468057E-08 -0.76182199E-09
-0.47462716E-09 -0.18775306E-09 0.96308187E-10 0.37512531E-09 0.64634793E-09
0.90772590E-09 0.11571279E-08 0.13925594E-08 0.16121782E-08 0.18143092E-08
0.19974559E-08 0.21603108E-08 0.23017642E-08 0.24209115E-08 0.25170591E-08
0.25897272E-08 0.26386511E-08 0.26637797E-08 0.26652723E-08 0.26434944E-08
0.25990115E-08 0.25325821E-08 0.24451476E-08 0.23378207E-08 0.22118726E-08
0.20687187E-08 0.19099044E-08 0.17370893E-08 0.15520315E-08 0.13565700E-08
0.11526064E-08 0.94208642E-09 0.72698183E-09 0.50927260E-09 0.29092981E-09
0.73898319E-10 -0.13992052E-09 -0.34868586E-09 -0.55063331E-09 -0.74408955E-09
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-0.16473378E-08 -0.17446241E-08 -0.18246510E-08 -0.18870155E-08 -0.19314795E-08
-0.19579702E-08 -0.19665787E-08 -0.19575564E-08 -0.19313105E-08 -0.18883962E-08
-0.18295095E-08 -0.17554778E-08 -0.16672513E-08 -0.15658926E-08 -0.14525654E-08
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0.19005491E-09 0.33777816E-09 0.47928315E-09 0.61340079E-09 0.73905256E-09
0.85525968E-09 0.96115109E-09 0.10559696E-08 0.11390764E-08 0.12099541E-08
0.12682090E-08 0.13135729E-08 0.13459040E-08 0.13651864E-08 0.13715280E-08
0.13651565E-08 0.13464140E-08 0.13157514E-08 0.12737218E-08 0.12209744E-08
0.11582468E-08 0.10863562E-08 0.10061901E-08 0.91869452E-09 0.82486429E-09
0.72573186E-09 0.62235757E-09 0.51581957E-09 0.40720333E-09 0.29759065E-09
0.18804839E-09 0.79617864E-10 -0.26694861E-10 -0.12992735E-09 -0.22916843E-09
-0.32356550E-09 -0.41233183E-09 -0.49475360E-09 -0.57019611E-09 -0.63810863E-09
-0.69802753E-09 -0.74957813E-09 -0.79247588E-09 -0.82652720E-09 -0.85163006E-09
-0.86777396E-09 -0.87503857E-09 -0.87359079E-09 -0.86368046E-09 -0.84563529E-09
-0.81985561E-09 -0.78680923E-09 -0.74702617E-09 -0.70109273E-09 -0.64964445E-09
-0.59335802E-09 -0.53294258E-09 -0.46913126E-09 -0.40267319E-09 -0.33432629E-09
-0.26485010E-09 -0.19499832E-09 -0.12551082E-09 -0.57105287E-10 0.95305931E-11
0.73746064E-10 0.13493289E-09 0.19253002E-09 0.24602779E-09 0.29497228E-09
0.33896962E-09 0.37768995E-09 0.41087033E-09 0.43831615E-09 0.45990107E-09
0.47556609E-09 0.48531828E-09 0.48922963E-09 0.48743576E-09 0.48013408E-09
0.46758068E-09 0.45008598E-09 0.42800915E-09 0.40175226E-09 0.37175461E-09
34.2040403932785 T
Non local Part
0 2 0.594199078900351
-1.78821932145992 -2.97948220375297 -2.97948220375297
-4.86951231451956
Reciprocal Space Part
0.18925024E+02 0.18753244E+02 0.18241190E+02 0.17398641E+02 0.16241658E+02
0.14792226E+02 0.13077777E+02 0.11130586E+02 0.89870706E+01 0.66869981E+01
0.42726328E+01 0.17878314E+01 -0.72288486E+00 -0.32152612E+01 -0.56462225E+01
-0.79747469E+01 -0.10162679E+02 -0.12175468E+02 -0.13982809E+02 -0.15559178E+02
-0.16884251E+02 -0.17943198E+02 -0.18726842E+02 -0.19231691E+02 -0.19459846E+02
-0.19418769E+02 -0.19120958E+02 -0.18583499E+02 -0.17827533E+02 -0.16877652E+02
-0.15761228E+02 -0.14507703E+02 -0.13147858E+02 -0.11713076E+02 -0.10234617E+02
-0.87429281E+01 -0.72669933E+01 -0.58337520E+01 -0.44675860E+01 -0.31898917E+01
-0.20187428E+01 -0.96864912E+00 -0.50413695E-01 0.72891258E+00 0.13659809E+01
0.18610048E+01 0.22175383E+01 0.24421811E+01 0.25442210E+01 0.25352276E+01
0.24286080E+01 0.22391400E+01 0.19824943E+01 0.16747613E+01 0.13319932E+01
0.96977378E+00 0.60282627E+00 0.24466820E+00 -0.92679993E-01 -0.39892687E+00
-0.66567918E+00 -0.88654687E+00 -0.10571842E+01 -0.11752696E+01 -0.12404272E+01
-0.12540967E+01 -0.12193576E+01 -0.11407144E+01 -0.10238539E+01 -0.87537989E+00
-0.70253781E+00 -0.51293552E+00 -0.31427052E+00 -0.11407096E+00 0.80542405E-01
0.26306687E+00 0.42779621E+00 0.56996294E+00 0.68584203E+00 0.77281476E+00
0.82939296E+00 0.85520488E+00 0.85094532E+00 0.81829337E+00 0.75980224E+00
0.67876615E+00 0.57906982E+00 0.46502638E+00 0.34120952E+00 0.21228587E+00
0.82852854E-01 -0.42712696E-01 -0.16039078E+00 -0.26663557E+00 -0.35847089E+00
-0.43356164E+00 -0.49026014E+00 -0.52762691E+00 -0.54542645E+00 -0.54409949E+00
Real Space Part
-0.40771874E+03 -0.40753896E+03 -0.40699980E+03 -0.40610179E+03 -0.40484584E+03
-0.40323317E+03 -0.40126543E+03 -0.39894456E+03 -0.39627294E+03 -0.39325326E+03
-0.38988862E+03 -0.38618249E+03 -0.38213873E+03 -0.37776160E+03 -0.37305575E+03
-0.36802623E+03 -0.36267853E+03 -0.35701856E+03 -0.35105263E+03 -0.34478754E+03
-0.33823053E+03 -0.33138928E+03 -0.32427199E+03 -0.31688731E+03 -0.30924442E+03
-0.30135300E+03 -0.29322326E+03 -0.28486596E+03 -0.27629239E+03 -0.26751445E+03
-0.25854458E+03 -0.24939585E+03 -0.24008192E+03 -0.23061710E+03 -0.22101631E+03
-0.21129516E+03 -0.20146991E+03 -0.19155749E+03 -0.18157555E+03 -0.17154243E+03
-0.16147720E+03 -0.15139966E+03 -0.14133033E+03 -0.13129052E+03 -0.12130225E+03
-0.11138833E+03 -0.10157234E+03 -0.91878614E+02 -0.82332275E+02 -0.72959210E+02
-0.63786081E+02 -0.54840313E+02 -0.46150094E+02 -0.37744362E+02 -0.29652792E+02
-0.21905789E+02 -0.14534463E+02 -0.75706153E+01 -0.10467120E+01 0.50041396E+01
0.10548223E+02 0.15551203E+02 0.19976833E+02 0.23947352E+02 0.28057103E+02
0.32338822E+02 0.36756611E+02 0.41274501E+02 0.45854087E+02 0.50457194E+02
0.55044366E+02 0.59574678E+02 0.64009290E+02 0.68302968E+02 0.72418209E+02
0.76306628E+02 0.79930545E+02 0.83241124E+02 0.86197352E+02 0.88754146E+02
0.90864763E+02 0.92488430E+02 0.93575677E+02 0.94085369E+02 0.93971950E+02
0.93189061E+02 0.91697272E+02 0.89448671E+02 0.86402820E+02 0.82519024E+02
0.77752053E+02 0.72065975E+02 0.65420062E+02 0.57774350E+02 0.49096829E+02
0.39342887E+02 0.28494130E+02 0.16679271E+02 0.24365950E+01 0.00000000E+00
Reciprocal Space Part
-0.84380410E+01 -0.83422438E+01 -0.80567334E+01 -0.75871107E+01 -0.69425723E+01
-0.61357053E+01 -0.51822091E+01 -0.41005476E+01 -0.29115427E+01 -0.16379187E+01
-0.30380665E+00 0.10657764E+01 0.24454634E+01 0.38100749E+01 0.51351445E+01
0.63974224E+01 0.75753432E+01 0.86494483E+01 0.96027546E+01 0.10421059E+02
0.11093177E+02 0.11611104E+02 0.11970108E+02 0.12168737E+02 0.12208760E+02
0.12095033E+02 0.11835297E+02 0.11439917E+02 0.10921569E+02 0.10294884E+02
0.95760537E+01 0.87824183E+01 0.79320389E+01 0.70432682E+01 0.61343304E+01
0.52229190E+01 0.43258233E+01 0.34585913E+01 0.26352349E+01 0.18679857E+01
0.11671029E+01 0.54073871E+00 -0.51398183E-02 -0.46677084E+00 -0.84256280E+00
-0.11330071E+01 -0.13405429E+01 -0.14693797E+01 -0.15252839E+01 -0.15153369E+01
-0.14476719E+01 -0.13311980E+01 -0.11753186E+01 -0.98965315E+00 -0.78376785E+00
-0.56692421E+00 -0.34784975E+00 -0.13453686E+00 0.65926241E-01 0.24748936E+00
0.40523719E+00 0.53544814E+00 0.63561572E+00 0.70443365E+00 0.74174714E+00
0.74847352E+00 0.72649622E+00 0.67853658E+00 0.60800854E+00 0.51886135E+00
0.41541576E+00 0.30219888E+00 0.18378284E+00 0.64631822E-01 -0.51038094E-01
-0.15938292E+00 -0.25703544E+00 -0.34118841E+00 -0.40965496E+00 -0.46090536E+00
-0.49408034E+00 -0.50898186E+00 -0.50604272E+00 -0.48627714E+00 -0.45121495E+00
-0.40282234E+00 -0.34341239E+00 -0.27554896E+00 -0.20194725E+00 -0.12537458E+00
-0.48554605E-01 0.25922105E-01 0.95678383E-01 0.15861958E+00 0.21298966E+00
0.25741315E+00 0.29092207E+00 0.31296789E+00 0.32341870E+00 0.32254242E+00
Real Space Part
0.25837316E+03 0.25826205E+03 0.25792885E+03 0.25737389E+03 0.25659772E+03
0.25560112E+03 0.25438510E+03 0.25295089E+03 0.25129994E+03 0.24943396E+03
0.24735486E+03 0.24506480E+03 0.24256618E+03 0.23986166E+03 0.23695411E+03
0.23384669E+03 0.23054280E+03 0.22704609E+03 0.22336050E+03 0.21949022E+03
0.21543976E+03 0.21121386E+03 0.20681758E+03 0.20225630E+03 0.19753567E+03
0.19266166E+03 0.18764058E+03 0.18247905E+03 0.17718404E+03 0.17176285E+03
0.16622314E+03 0.16057294E+03 0.15482062E+03 0.14897495E+03 0.14304509E+03
0.13704057E+03 0.13097133E+03 0.12484773E+03 0.11868051E+03 0.11248087E+03
0.10626040E+03 0.10003117E+03 0.93805629E+02 0.87596714E+02 0.81417789E+02
0.75282668E+02 0.69205618E+02 0.63201357E+02 0.57285056E+02 0.51472335E+02
0.45779265E+02 0.40222362E+02 0.34818582E+02 0.29585317E+02 0.24540384E+02
0.19702020E+02 0.15088866E+02 0.10719959E+02 0.66147158E+01 0.27929175E+01
-0.72531069E+00 -0.39194941E+01 -0.67680320E+01 -0.93444442E+01 -0.12005009E+02
-0.14768401E+02 -0.17612181E+02 -0.20513962E+02 -0.23449994E+02 -0.26396758E+02
-0.29330056E+02 -0.32224898E+02 -0.35057623E+02 -0.37800836E+02 -0.40431827E+02
-0.42921481E+02 -0.45247126E+02 -0.47379523E+02 -0.49294153E+02 -0.50964143E+02
-0.52361696E+02 -0.53462620E+02 -0.54237620E+02 -0.54662401E+02 -0.54710098E+02
-0.54353424E+02 -0.53569243E+02 -0.52329443E+02 -0.50610382E+02 -0.48388306E+02
-0.45636819E+02 -0.42335059E+02 -0.38459367E+02 -0.33986566E+02 -0.28898211E+02
-0.23168446E+02 -0.16786908E+02 -0.98299898E+01 -0.14364499E+01 0.00000000E+00
Non local Part
1 1 0.594199078900351
-0.477478817810334
Reciprocal Space Part
0.00000000E+00 0.15279168E+00 0.30752124E+00 0.46604653E+00 0.63006765E+00
0.80105405E+00 0.98017828E+00 0.11682588E+01 0.13657131E+01 0.15725231E+01
0.17882131E+01 0.20118422E+01 0.22420100E+01 0.24768769E+01 0.27141978E+01
0.29513677E+01 0.31854799E+01 0.34133929E+01 0.36318064E+01 0.38373418E+01
0.40266279E+01 0.41963873E+01 0.43435215E+01 0.44651933E+01 0.45589034E+01
0.46225593E+01 0.46545348E+01 0.46537180E+01 0.46195474E+01 0.45520344E+01
0.44517717E+01 0.43199273E+01 0.41582255E+01 0.39689131E+01 0.37547138E+01
0.35187715E+01 0.32645831E+01 0.29959239E+01 0.27167668E+01 0.24311973E+01
0.21433272E+01 0.18572087E+01 0.15767505E+01 0.13056396E+01 0.10472690E+01
0.80467403E+00 0.58047788E+00 0.37684898E+00 0.19546929E+00 0.37515357E-01
-0.96348385E-01 -0.20596384E+00 -0.29166167E+00 -0.35423266E+00 -0.39488898E+00
-0.41521676E+00 -0.41712134E+00 -0.40276697E+00 -0.37451262E+00 -0.33484566E+00
-0.28631536E+00 -0.23146775E+00 -0.17278367E+00 -0.11262148E+00 -0.53165628E-01
0.36175780E-02 0.56016277E-01 0.10260074E+00 0.14224207E+00 0.17412178E+00
0.19773248E+00 0.21286995E+00 0.21961732E+00 0.21832218E+00 0.20956746E+00
0.19413743E+00 0.17297989E+00 0.14716579E+00 0.11784774E+00 0.86218533E-01
0.53470926E-01 0.20759875E-01 -0.10831888E-01 -0.40323998E-01 -0.66863680E-01
-0.89745523E-01 -0.10842549E+00 -0.12252907E+00 -0.13185353E+00 -0.13636468E+00
-0.13618832E+00 -0.13159712E+00 -0.12299346E+00 -0.11088897E+00 -0.95881731E-01
-0.78631844E-01 -0.59836272E-01 -0.40203856E-01 -0.20431252E-01 -0.11805371E-02
Real Space Part
0.00000000E+00 0.36016470E+01 0.71942522E+01 0.10768800E+02 0.14316325E+02
0.17827942E+02 0.21294866E+02 0.24708440E+02 0.28060163E+02 0.31341709E+02
0.34544954E+02 0.37662004E+02 0.40685209E+02 0.43607194E+02 0.46420881E+02
0.49119503E+02 0.51696633E+02 0.54146202E+02 0.56462517E+02 0.58640278E+02
0.60674600E+02 0.62561027E+02 0.64295548E+02 0.65874613E+02 0.67295142E+02
0.68554544E+02 0.69650724E+02 0.70582093E+02 0.71347581E+02 0.71946638E+02
0.72379246E+02 0.72645920E+02 0.72747716E+02 0.72686227E+02 0.72463589E+02
0.72082479E+02 0.71546110E+02 0.70858231E+02 0.70023121E+02 0.69045580E+02
0.67930924E+02 0.66684975E+02 0.65314048E+02 0.63824939E+02 0.62224913E+02
0.60521687E+02 0.58723413E+02 0.56838660E+02 0.54876394E+02 0.52845959E+02
0.50757054E+02 0.48619706E+02 0.46444251E+02 0.44241304E+02 0.42021734E+02
0.39796636E+02 0.37577302E+02 0.35375190E+02 0.33201894E+02 0.31069116E+02
0.28988627E+02 0.26972250E+02 0.25032102E+02 0.23146954E+02 0.21198081E+02
0.19186272E+02 0.17126556E+02 0.15033706E+02 0.12922679E+02 0.10808038E+02
0.87042218E+01 0.66255492E+01 0.45854845E+01 0.25982885E+01 0.67621131E+00
-0.11668827E+01 -0.29197381E+01 -0.45694937E+01 -0.61053510E+01 -0.75163038E+01
-0.87916195E+01 -0.99222707E+01 -0.10898201E+02 -0.11711497E+02 -0.12354019E+02
-0.12818083E+02 -0.13097844E+02 -0.13186511E+02 -0.13079209E+02 -0.12771576E+02
-0.12258995E+02 -0.11539032E+02 -0.10608916E+02 -0.94665225E+01 -0.81115752E+01
-0.65421253E+01 -0.47610403E+01 -0.27960553E+01 -0.41220264E+00 0.00000000E+00
PAW radial sets
363 0.520134355386775
(5E20.12)
augmentation charges (non sperical)
0.136235920566E-01 0.259291988841E-01 0.160051128787E-02 0.259291988841E-01 0.489927346999E-01
0.414104798650E-02 0.160051128787E-02 0.414104798650E-02 -0.308695800982E-02
uccopancies in atom
0.999999998693E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
grid
0.116365397438E-04 0.120001524756E-04 0.123751271949E-04 0.127618189353E-04 0.131605938244E-04
0.135718294303E-04 0.139959151194E-04 0.144332524243E-04 0.148842554251E-04 0.153493511404E-04
0.158289799324E-04 0.163235959232E-04 0.168336674253E-04 0.173596773848E-04 0.179021238385E-04
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core charge-density
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kinetic energy-density
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local pseudopotential core
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-0.607033292405E+02 -0.606062571352E+02 -0.605036963548E+02 -0.603953731371E+02 -0.602810037826E+02
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-0.452592148634E+02 -0.444404713407E+02 -0.435825510393E+02 -0.426831724667E+02 -0.417399533181E+02
-0.407504312143E+02 -0.397120881008E+02 -0.386223762173E+02 -0.375238282596E+02 -0.364583488277E+02
-0.354223615172E+02 -0.344120532299E+02 -0.334233282092E+02 -0.324518753275E+02 -0.314932332910E+02
-0.305430031328E+02 -0.295972189875E+02 -0.286529121405E+02 -0.277138961731E+02 -0.268807027160E+02
-0.260664130351E+02 -0.252730858705E+02 -0.245093210951E+02 -0.237369804927E+02 -0.230177326346E+02
-0.223202792622E+02 -0.216439601545E+02 -0.209881352061E+02 -0.203521808893E+02 -0.197354951450E+02
-0.191374976575E+02 -0.185576198385E+02 -0.179953113192E+02
pspotential valence only
-0.835364443183E+01 -0.835480471514E+01 -0.835592983867E+01 -0.835702087007E+01 -0.835807884224E+01
-0.835910475745E+01 -0.836009958644E+01 -0.836106427094E+01 -0.836199972487E+01 -0.836290683408E+01
-0.836378645693E+01 -0.836463942654E+01 -0.836546655033E+01 -0.836626861160E+01 -0.836704636979E+01
-0.836780056104E+01 -0.836853189944E+01 -0.836924107781E+01 -0.836992876738E+01 -0.837059561908E+01
-0.837124226465E+01 -0.837186931595E+01 -0.837247736699E+01 -0.837306699323E+01 -0.837363875307E+01
-0.837419318797E+01 -0.837473082266E+01 -0.837525216614E+01 -0.837575771220E+01 -0.837624793930E+01
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-0.838234733196E+01 -0.838263787479E+01 -0.838291961258E+01 -0.838319281205E+01 -0.838345773176E+01
-0.838371462259E+01 -0.838396372759E+01 -0.838420528259E+01 -0.838443951627E+01 -0.838466665035E+01
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-0.838913326065E+01 -0.838921794676E+01 -0.838930005033E+01 -0.838937964851E+01 -0.838945681606E+01
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-0.839062602512E+01 -0.839066452601E+01 -0.839070178326E+01 -0.839073782960E+01 -0.839077269660E+01
-0.839080641434E+01 -0.839083901186E+01 -0.839087051687E+01 -0.839090095570E+01 -0.839093035370E+01
-0.839095873478E+01 -0.839098612190E+01 -0.839101253651E+01 -0.839103799908E+01 -0.839106252886E+01
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-0.839127508150E+01 -0.839128947488E+01 -0.839130307320E+01 -0.839131587777E+01 -0.839132788850E+01
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-0.839138307106E+01 -0.839138938381E+01 -0.839139484120E+01 -0.839139942698E+01 -0.839140312271E+01
-0.839140590779E+01 -0.839140775907E+01 -0.839140865094E+01 -0.839140855513E+01 -0.839140744065E+01
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-0.839121223965E+01 -0.839118546856E+01 -0.839115641684E+01 -0.839112495749E+01 -0.839109095480E+01
-0.839105426415E+01 -0.839101473099E+01 -0.839097219072E+01 -0.839092646773E+01 -0.839087737479E+01
-0.839082471244E+01 -0.839076826815E+01 -0.839070781547E+01 -0.839064311316E+01 -0.839057390440E+01
-0.839049991574E+01 -0.839042085596E+01 -0.839033641510E+01 -0.839024626330E+01 -0.839015004933E+01
-0.839004739951E+01 -0.838993791623E+01 -0.838982117647E+01 -0.838969673001E+01 -0.838956409812E+01
-0.838942277124E+01 -0.838927220763E+01 -0.838911183092E+01 -0.838894102811E+01 -0.838875914737E+01
-0.838856549542E+01 -0.838835933502E+01 -0.838813988229E+01 -0.838790630374E+01 -0.838765771312E+01
-0.838739316829E+01 -0.838711166753E+01 -0.838681214591E+01 -0.838649347164E+01 -0.838615444150E+01
-0.838579377646E+01 -0.838541011741E+01 -0.838500201972E+01 -0.838456794809E+01 -0.838410627128E+01
-0.838361525580E+01 -0.838309305977E+01 -0.838253772635E+01 -0.838194717663E+01 -0.838131920226E+01
-0.838065145751E+01 -0.837994145100E+01 -0.837918653680E+01 -0.837838390521E+01 -0.837753057294E+01
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-0.837115417245E+01 -0.836984548046E+01 -0.836845459399E+01 -0.836697642402E+01 -0.836540557461E+01
-0.836373632572E+01 -0.836196261482E+01 -0.836007801782E+01 -0.835807572911E+01 -0.835594854109E+01
-0.835368882185E+01 -0.835128849308E+01 -0.834873900633E+01 -0.834603131868E+01 -0.834315586743E+01
-0.834010254432E+01 -0.833686066826E+01 -0.833341895804E+01 -0.832976550409E+01 -0.832588773939E+01
-0.832177241045E+01 -0.831740554780E+01 -0.831277243594E+01 -0.830785758371E+01 -0.830264469495E+01
-0.829711663949E+01 -0.829125542484E+01 -0.828504216962E+01 -0.827845707784E+01 -0.827147941596E+01
-0.826408749197E+01 -0.825625863814E+01 -0.824796919746E+01 -0.823919451474E+01 -0.822990893335E+01
-0.822008579863E+01 -0.820969746880E+01 -0.819871533457E+01 -0.818710984941E+01 -0.817485057107E+01
-0.816190621669E+01 -0.814824473295E+01 -0.813383338323E+01 -0.811863885406E+01 -0.810262738249E+01
-0.808576490830E+01 -0.806801725156E+01 -0.804935032004E+01 -0.802973034831E+01 -0.800912417210E+01
-0.798749954069E+01 -0.796482547035E+01 -0.794107264255E+01 -0.791621384903E+01 -0.789022448811E+01
-0.786308311389E+01 -0.783477204132E+01 -0.780527800950E+01 -0.777459290460E+01 -0.774271454385E+01
-0.770964752036E+01 -0.767540410909E+01 -0.764000523083E+01 -0.760348147294E+01 -0.756587416102E+01
-0.752723647588E+01 -0.748763460806E+01 -0.744714893951E+01 -0.740587524014E+01 -0.736392586472E+01
-0.732143093256E+01 -0.727853946978E+01 -0.723542049159E+01 -0.719226399780E+01 -0.714928185317E+01
-0.710670851951E+01 -0.706480160447E+01 -0.702384218697E+01 -0.698413487725E+01 -0.694600756435E+01
-0.690981080034E+01 -0.687591676636E+01 -0.684471775960E+01 -0.681662413693E+01 -0.679206164257E+01
-0.677146804349E+01 -0.675528898808E+01 -0.674397299915E+01 -0.673796550700E+01 -0.673770182678E+01
-0.674359898675E+01 -0.675604632403E+01 -0.677539478319E+01 -0.680194488747E+01 -0.683593340293E+01
-0.687751878849E+01 -0.692676562062E+01 -0.698362829905E+01 -0.704793447378E+01 -0.711936876866E+01
-0.719745748841E+01 -0.728155504693E+01 -0.737083279537E+01 -0.746427070562E+01 -0.756065192903E+01
-0.765855958948E+01 -0.775637434022E+01 -0.785227039992E+01 -0.794420735060E+01 -0.802991551862E+01
-0.810687506150E+01 -0.817229377835E+01 -0.822309665426E+01 -0.825595081217E+01 -0.826736090807E+01
-0.825387848207E+01 -0.821247059100E+01 -0.814108762803E+01 -0.804444361476E+01 -0.802396209553E+01
-0.799360565649E+01 -0.795629702880E+01 -0.792149596577E+01 -0.785191062927E+01 -0.781004819483E+01
-0.776543219354E+01 -0.771821750745E+01 -0.766856247326E+01 -0.761663264758E+01 -0.756259230646E+01
-0.750660579095E+01 -0.744883026007E+01 -0.738941079276E+01
core charge-density (pseudized)
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
pseudo wavefunction
0.414785367787E-04 0.427746371994E-04 0.441112375129E-04 0.454896032396E-04 0.469110394440E-04
0.483768919707E-04 0.498885487186E-04 0.514474409548E-04 0.530550446701E-04 0.547128819762E-04
0.564225225471E-04 0.581855851051E-04 0.600037389534E-04 0.618787055569E-04 0.638122601720E-04
0.658062335272E-04 0.678625135570E-04 0.699830471888E-04 0.721698421869E-04 0.744249690528E-04
0.767505629864E-04 0.791488259071E-04 0.816220285387E-04 0.841725125594E-04 0.868026928191E-04
0.895150596257E-04 0.923121811028E-04 0.951967056217E-04 0.981713643084E-04 0.101238973630E-03
0.104402438061E-03 0.107664752833E-03 0.111029006771E-03 0.114498385221E-03 0.118076173058E-03
0.121765757805E-03 0.125570632834E-03 0.129494400680E-03 0.133540776443E-03 0.137713591314E-03
0.142016796198E-03 0.146454465457E-03 0.151030800765E-03 0.155750135088E-03 0.160616936788E-03
0.165635813850E-03 0.170811518247E-03 0.176148950441E-03 0.181653164020E-03 0.187329370483E-03
0.193182944178E-03 0.199219427384E-03 0.205444535565E-03 0.211864162779E-03 0.218484387257E-03
0.225311477159E-03 0.232351896512E-03 0.239612311324E-03 0.247099595901E-03 0.254820839354E-03
0.262783352309E-03 0.270994673833E-03 0.279462578567E-03 0.288195084092E-03 0.297200458517E-03
0.306487228309E-03 0.316064186364E-03 0.325940400336E-03 0.336125221219E-03 0.346628292200E-03
0.357459557795E-03 0.368629273256E-03 0.380148014289E-03 0.392026687062E-03 0.404276538534E-03
0.416909167100E-03 0.429936533579E-03 0.443370972532E-03 0.457225203944E-03 0.471512345266E-03
0.486245923835E-03 0.501439889685E-03 0.517108628749E-03 0.533266976484E-03 0.549930231917E-03
0.567114172129E-03 0.584835067193E-03 0.603109695579E-03 0.621955360039E-03 0.641389903992E-03
0.661431728415E-03 0.682099809267E-03 0.703413715453E-03 0.725393627355E-03 0.748060355938E-03
0.771435362451E-03 0.795540778750E-03 0.820399428249E-03 0.846034847532E-03 0.872471308636E-03
0.899733842030E-03 0.927848260314E-03 0.956841182660E-03 0.986740060012E-03 0.101757320108E-02
0.104936979913E-02 0.108215995964E-02 0.111597472880E-02 0.115084612288E-02 0.118680715859E-02
0.122389188428E-02 0.126213541224E-02 0.130157395188E-02 0.134224484406E-02 0.138418659640E-02
0.142743891978E-02 0.147204276590E-02 0.151804036608E-02 0.156547527119E-02 0.161439239296E-02
0.166483804643E-02 0.171685999380E-02 0.177050748970E-02 0.182583132776E-02 0.188288388872E-02
0.194171919003E-02 0.200239293696E-02 0.206496257533E-02 0.212948734592E-02 0.219602834053E-02
0.226464855980E-02 0.233541297287E-02 0.240838857884E-02 0.248364447025E-02 0.256125189841E-02
0.264128434088E-02 0.272381757101E-02 0.280892972967E-02 0.289670139919E-02 0.298721567961E-02
0.308055826737E-02 0.317681753640E-02 0.327608462172E-02 0.337845350573E-02 0.348402110710E-02
0.359288737254E-02 0.370515537131E-02 0.382093139279E-02 0.394032504703E-02 0.406344936843E-02
0.419042092274E-02 0.432135991728E-02 0.445639031465E-02 0.459563995005E-02 0.473924065212E-02
0.488732836767E-02 0.504004329024E-02 0.519752999266E-02 0.535993756379E-02 0.552741974947E-02
0.570013509785E-02 0.587824710933E-02 0.606192439106E-02 0.625134081632E-02 0.644667568884E-02
0.664811391223E-02 0.685584616468E-02 0.707006907908E-02 0.729098542879E-02 0.751880431907E-02
0.775374138462E-02 0.799601899308E-02 0.824586645497E-02 0.850352024011E-02 0.876922420069E-02
0.904322980136E-02 0.932579635636E-02 0.961719127403E-02 0.991769030887E-02 0.102275778214E-01
0.105471470461E-01 0.108767003676E-01 0.112165496050E-01 0.115670163059E-01 0.119284320486E-01
0.123011387538E-01 0.126854890063E-01 0.130818463860E-01 0.134905858093E-01 0.139120938812E-01
0.143467692580E-01 0.147950230206E-01 0.152572790602E-01 0.157339744748E-01 0.162255599782E-01
0.167325003215E-01 0.172552747271E-01 0.177943773362E-01 0.183503176692E-01 0.189236211007E-01
0.195148293481E-01 0.201245009754E-01 0.207532119118E-01 0.214015559855E-01 0.220701454738E-01
0.227596116692E-01 0.234706054626E-01 0.242037979426E-01 0.249598810139E-01 0.257395680323E-01
0.265435944586E-01 0.273727185319E-01 0.282277219614E-01 0.291094106381E-01 0.300186153670E-01
0.309561926200E-01 0.319230253087E-01 0.329200235802E-01 0.339481256339E-01 0.350082985601E-01
0.361015392022E-01 0.372288750413E-01 0.383913651041E-01 0.395901008945E-01 0.408262073491E-01
0.421008438169E-01 0.434152050633E-01 0.447705222981E-01 0.461680642294E-01 0.476091381406E-01
0.490950909928E-01 0.506273105521E-01 0.522072265401E-01 0.538363118098E-01 0.555160835441E-01
0.572481044777E-01 0.590339841421E-01 0.608753801312E-01 0.627739993889E-01 0.647315995152E-01
0.667499900910E-01 0.688310340195E-01 0.709766488824E-01 0.731888083088E-01 0.754695433540E-01
0.778209438860E-01 0.802451599766E-01 0.827444032925E-01 0.853209484837E-01 0.879771345639E-01
0.907153662777E-01 0.935381154496E-01 0.964479223078E-01 0.994473967758E-01 0.102539219724E+00
0.105726144173E+00 0.109010996438E+00 0.112396677203E+00 0.115886162516E+00 0.119482504687E+00
0.123188833080E+00 0.127008354774E+00 0.130944355091E+00 0.135000197951E+00 0.139179326050E+00
0.143485260827E+00 0.147921602201E+00 0.152492028045E+00 0.157200293368E+00 0.162050229166E+00
0.167045740922E+00 0.172190806688E+00 0.177489474731E+00 0.182945860675E+00 0.188564144105E+00
0.194348564557E+00 0.200303416853E+00 0.206433045696E+00 0.212741839465E+00 0.219234223136E+00
0.225914650223E+00 0.232787593684E+00 0.239857535657E+00 0.247128955958E+00 0.254606319203E+00
0.262294060450E+00 0.270196569233E+00 0.278318171849E+00 0.286663111765E+00 0.295235527991E+00
0.304039431264E+00 0.313078677880E+00 0.322356941004E+00 0.331877679291E+00 0.341644102622E+00
0.351659134795E+00 0.361925372969E+00 0.372445043698E+00 0.383219955360E+00 0.394251446830E+00
0.405540332228E+00 0.417086841608E+00 0.428890557474E+00 0.440950347037E+00 0.453264290164E+00
0.465829603023E+00 0.478642557491E+00 0.491698396446E+00 0.504991245181E+00 0.518514019247E+00
0.532258329181E+00 0.546214382699E+00 0.560370885106E+00 0.574714938854E+00 0.589231943403E+00
0.603905496772E+00 0.618717300433E+00 0.633647069500E+00 0.648672450501E+00 0.663768949338E+00
0.678909872439E+00 0.694066284487E+00 0.709206986479E+00 0.724298518283E+00 0.739305190214E+00
0.754189148450E+00 0.768910479380E+00 0.783427358095E+00 0.797696246219E+00 0.811672144064E+00
0.825308901556E+00 0.838559591593E+00 0.851376948150E+00 0.863713869646E+00 0.875523985597E+00
0.886762281306E+00 0.897385771145E+00 0.907354205780E+00 0.916630792245E+00 0.925182898117E+00
0.932982701978E+00 0.940007741963E+00 0.946241302505E+00 0.951672566592E+00 0.956296447395E+00
0.960112999468E+00 0.963126296910E+00 0.965342654966E+00 0.966768064320E+00 0.967404705877E+00
0.967246420825E+00 0.966273029454E+00 0.964433274187E+00 0.961700484870E+00 0.958043687182E+00
0.953448253882E+00 0.947902101021E+00 0.941395881254E+00 0.933923173003E+00 0.925480666844E+00
0.916068344042E+00 0.905689647106E+00 0.894351638945E+00
ae wavefunction
0.581013143449E-04 0.599167371659E-04 0.617888830471E-04 0.637195242216E-04 0.657104882907E-04
0.677636599495E-04 0.698809827764E-04 0.720644610598E-04 0.743161617065E-04 0.766382161862E-04
0.790328225642E-04 0.815022475620E-04 0.840488287137E-04 0.866749765768E-04 0.893831770074E-04
0.921759935143E-04 0.950560696908E-04 0.980261317024E-04 0.101088990872E-03 0.104247546347E-03
0.107504787832E-03 0.110863798413E-03 0.114327757490E-03 0.117899943761E-03 0.121583738344E-03
0.125382627964E-03 0.129300208258E-03 0.133340187159E-03 0.137506388430E-03 0.141802755229E-03
0.146233353933E-03 0.150802377851E-03 0.155514151317E-03 0.160373133683E-03 0.165383923581E-03
0.170551263291E-03 0.175880043150E-03 0.181375306262E-03 0.187042253193E-03 0.192886246927E-03
0.198912817940E-03 0.205127669385E-03 0.211536682530E-03 0.218145922283E-03 0.224961642924E-03
0.231990294059E-03 0.239238526646E-03 0.246713199325E-03 0.254421384879E-03 0.262370376936E-03
0.270567696823E-03 0.279021100692E-03 0.287738586859E-03 0.296728403326E-03 0.305999055594E-03
0.315559314673E-03 0.325418225387E-03 0.335585114891E-03 0.346069601487E-03 0.356881603708E-03
0.368031349657E-03 0.379529386682E-03 0.391386591315E-03 0.403614179537E-03 0.416223717368E-03
0.429227131760E-03 0.442636721876E-03 0.456465170605E-03 0.470725556669E-03 0.485431366819E-03
0.500596508616E-03 0.516235323526E-03 0.532362600390E-03 0.548993589469E-03 0.566144016696E-03
0.583830098569E-03 0.602068557377E-03 0.620876636957E-03 0.640272118991E-03 0.660273339634E-03
0.680899206869E-03 0.702169218257E-03 0.724103479274E-03 0.746722722256E-03 0.770048325886E-03
0.794102335271E-03 0.818907482703E-03 0.844487209013E-03 0.870865685584E-03 0.898067837081E-03
0.926119364831E-03 0.955046771002E-03 0.984877383438E-03 0.101563938133E-02 0.104736182165E-02
0.108007466639E-02 0.111380881070E-02 0.114859611181E-02 0.118446941889E-02 0.122146260383E-02
0.125961059297E-02 0.129894939981E-02 0.133951615865E-02 0.138134915941E-02 0.142448788339E-02
0.146897304021E-02 0.151484660577E-02 0.156215186156E-02 0.161093343507E-02 0.166123734132E-02
0.171311102592E-02 0.176660340918E-02 0.182176493184E-02 0.187864760193E-02 0.193730504326E-02
0.199779254529E-02 0.206016711458E-02 0.212448752770E-02 0.219081438592E-02 0.225921017140E-02
0.232973930523E-02 0.240246820706E-02 0.247746535673E-02 0.255480135765E-02 0.263454900211E-02
0.271678333861E-02 0.280158174119E-02 0.288902398086E-02 0.297919229917E-02 0.307217148403E-02
0.316804894779E-02 0.326691480767E-02 0.336886196859E-02 0.347398620851E-02 0.358238626627E-02
0.369416393215E-02 0.380942414102E-02 0.392827506835E-02 0.405082822902E-02 0.417719857913E-02
0.430750462074E-02 0.444186850982E-02 0.458041616720E-02 0.472327739308E-02 0.487058598463E-02
0.502247985724E-02 0.517910116915E-02 0.534059644991E-02 0.550711673245E-02 0.567881768901E-02
0.585585977118E-02 0.603840835367E-02 0.622663388261E-02 0.642071202781E-02 0.662082383960E-02
0.682715591007E-02 0.703990053892E-02 0.725925590407E-02 0.748542623707E-02 0.771862200347E-02
0.795906008839E-02 0.820696398706E-02 0.846256400093E-02 0.872609743914E-02 0.899780882560E-02
0.927795011168E-02 0.956678089500E-02 0.986456864395E-02 0.101715889285E-01 0.104881256572E-01
0.108144713206E-01 0.111509272409E-01 0.114978038291E-01 0.118554208479E-01 0.122241076822E-01
0.126042036164E-01 0.129960581193E-01 0.134000311356E-01 0.138164933858E-01 0.142458266728E-01
0.146884241969E-01 0.151446908786E-01 0.156150436887E-01 0.160999119876E-01 0.165997378717E-01
0.171149765292E-01 0.176460966034E-01 0.181935805649E-01 0.187579250929E-01 0.193396414644E-01
0.199392559524E-01 0.205573102336E-01 0.211943618041E-01 0.218509844046E-01 0.225277684540E-01
0.232253214936E-01 0.239442686372E-01 0.246852530338E-01 0.254489363364E-01 0.262359991824E-01
0.270471416785E-01 0.278830838993E-01 0.287445663912E-01 0.296323506855E-01 0.305472198214E-01
0.314899788745E-01 0.324614554933E-01 0.334625004450E-01 0.344939881698E-01 0.355568173317E-01
0.366519113986E-01 0.377802191940E-01 0.389427154917E-01 0.401404015838E-01 0.413743058773E-01
0.426454844691E-01 0.439550217526E-01 0.453040309991E-01 0.466936549603E-01 0.481250664644E-01
0.495994689941E-01 0.511180972926E-01 0.526822179489E-01 0.542931299699E-01 0.559521653734E-01
0.576606897241E-01 0.594201027368E-01 0.612318387654E-01 0.630973673905E-01 0.650181938885E-01
0.669958597653E-01 0.690319431776E-01 0.711280594635E-01 0.732858614799E-01 0.755070400653E-01
0.777933243748E-01 0.801464821699E-01 0.825683201490E-01 0.850606842124E-01 0.876254595424E-01
0.902645708336E-01 0.929799823656E-01 0.957736979628E-01 0.986477609665E-01 0.101604254134E+00
0.104645299328E+00 0.107773057354E+00 0.110989727457E+00 0.114297546877E+00 0.117698790200E+00
0.121195768643E+00 0.124790829246E+00 0.128486353803E+00 0.132284757798E+00 0.136188489067E+00
0.140200026383E+00 0.144321877735E+00 0.148556578675E+00 0.152906690045E+00 0.157374796055E+00
0.161963501408E+00 0.166675429109E+00 0.171513216966E+00 0.176479514850E+00 0.181576980773E+00
0.186808277349E+00 0.192176067521E+00 0.197683010140E+00 0.203331755211E+00 0.209124938444E+00
0.215065176077E+00 0.221155058470E+00 0.227397144013E+00 0.233793951962E+00 0.240347955506E+00
0.247061573443E+00 0.253937162213E+00 0.260977006986E+00 0.268183312042E+00 0.275558191029E+00
0.283103656298E+00 0.290821607553E+00 0.298713820386E+00 0.306781933498E+00 0.315027435637E+00
0.323451651936E+00 0.332055729185E+00 0.340840620821E+00 0.349807070743E+00 0.358955596902E+00
0.368286473661E+00 0.377799713787E+00 0.387495049476E+00 0.397371912762E+00 0.407429415080E+00
0.417666326327E+00 0.428081052860E+00 0.438671615195E+00 0.449435624879E+00 0.460370260569E+00
0.471472243884E+00 0.482737814816E+00 0.494162705515E+00 0.505742115924E+00 0.517470686530E+00
0.529342473001E+00 0.541350918903E+00 0.553488830424E+00 0.565748349051E+00 0.578120925768E+00
0.590597296001E+00 0.603167452957E+00 0.615820624933E+00 0.628545250357E+00 0.641328956406E+00
0.654158536652E+00 0.667019933024E+00 0.679898216491E+00 0.692777572575E+00 0.705641287323E+00
0.718471736808E+00 0.731250379454E+00 0.743957750865E+00 0.756573463830E+00 0.769076210373E+00
0.781443768947E+00 0.793653016795E+00 0.805679945611E+00 0.817499683877E+00 0.829086524254E+00
0.840413957026E+00 0.851454708954E+00 0.862180790299E+00 0.872563546945E+00 0.882573721409E+00
0.892181519094E+00 0.901356683888E+00 0.910068580871E+00 0.918286286730E+00 0.925978688500E+00
0.933114590020E+00 0.939662826945E+00 0.945592389127E+00 0.950872551925E+00 0.955473014163E+00
0.959364044237E+00 0.962516633930E+00 0.964902658425E+00 0.966495042899E+00 0.967267935838E+00
0.967196886985E+00 0.966259031101E+00 0.964433274187E+00 0.961700484870E+00 0.958043687182E+00
0.953448253882E+00 0.947902101021E+00 0.941395881254E+00 0.933923173003E+00 0.925480666844E+00
0.916068344042E+00 0.905689647106E+00 0.894351638945E+00
pseudo wavefunction
0.751002279840E-04 0.774469220727E-04 0.798669444758E-04 0.823625865196E-04 0.849362111285E-04
0.875902550623E-04 0.903272312236E-04 0.931497310368E-04 0.960604269020E-04 0.990620747247E-04
0.102157516526E-03 0.105349683133E-03 0.108641596953E-03 0.112036374837E-03 0.115537231030E-03
0.119147480213E-03 0.122870540642E-03 0.126709937387E-03 0.130669305667E-03 0.134752394291E-03
0.138963069210E-03 0.143305317176E-03 0.147783249518E-03 0.152401106033E-03 0.157163258999E-03
0.162074217320E-03 0.167138630791E-03 0.172361294501E-03 0.177747153372E-03 0.183301306845E-03
0.189029013705E-03 0.194935697061E-03 0.201026949478E-03 0.207308538278E-03 0.213786410996E-03
0.220466701012E-03 0.227355733361E-03 0.234460030715E-03 0.241786319568E-03 0.249341536597E-03
0.257132835234E-03 0.265167592437E-03 0.273453415676E-03 0.281998150135E-03 0.290809886141E-03
0.299896966822E-03 0.309267996009E-03 0.318931846380E-03 0.328897667862E-03 0.339174896296E-03
0.349773262367E-03 0.360702800820E-03 0.371973859962E-03 0.383597111455E-03 0.395583560427E-03
0.407944555887E-03 0.420691801471E-03 0.433837366526E-03 0.447393697535E-03 0.461373629900E-03
0.475790400100E-03 0.490657658218E-03 0.505989480868E-03 0.521800384524E-03 0.538105339260E-03
0.554919782928E-03 0.572259635776E-03 0.590141315516E-03 0.608581752872E-03 0.627598407611E-03
0.647209285072E-03 0.667432953216E-03 0.688288560204E-03 0.709795852528E-03 0.731975193707E-03
0.754847583568E-03 0.778434678127E-03 0.802758810097E-03 0.827843010027E-03 0.853711028113E-03
0.880387356683E-03 0.907897253384E-03 0.936266765101E-03 0.965522752614E-03 0.995692916031E-03
0.102680582102E-02 0.105889092584E-02 0.109197860925E-02 0.112610019927E-02 0.116128800282E-02
0.119757533634E-02 0.123499655731E-02 0.127358709678E-02 0.131338349295E-02 0.135442342572E-02
0.139674575237E-02 0.144039054439E-02 0.148539912538E-02 0.153181411017E-02 0.157967944521E-02
0.162904045013E-02 0.167994386068E-02 0.173243787297E-02 0.178657218908E-02 0.184239806415E-02
0.189996835488E-02 0.195933756958E-02 0.202056191980E-02 0.208369937350E-02 0.214880970997E-02
0.221595457643E-02 0.228519754635E-02 0.235660417968E-02 0.243024208490E-02 0.250618098303E-02
0.258449277364E-02 0.266525160291E-02 0.274853393383E-02 0.283441861857E-02 0.292298697317E-02
0.301432285448E-02 0.310851273955E-02 0.320564580753E-02 0.330581402403E-02 0.340911222824E-02
0.351563822268E-02 0.362549286577E-02 0.373878016732E-02 0.385560738699E-02 0.397608513580E-02
0.410032748085E-02 0.422845205327E-02 0.436058015957E-02 0.449683689648E-02 0.463735126931E-02
0.478225631408E-02 0.493168922342E-02 0.508579147641E-02 0.524470897250E-02 0.540859216955E-02
0.557759622622E-02 0.575188114883E-02 0.593161194273E-02 0.611695876847E-02 0.630809710279E-02
0.650520790464E-02 0.670847778642E-02 0.691809919048E-02 0.713427057126E-02 0.735719658295E-02
0.758708827309E-02 0.782416328225E-02 0.806864604981E-02 0.832076802627E-02 0.858076789211E-02
0.884889178350E-02 0.912539352502E-02 0.941053486964E-02 0.970458574621E-02 0.100078245146E-01
0.103205382286E-01 0.106430229078E-01 0.109755838165E-01 0.113185357528E-01 0.116722033456E-01
0.120369213616E-01 0.124130350211E-01 0.128009003242E-01 0.132008843868E-01 0.136133657874E-01
0.140387349240E-01 0.144773943829E-01 0.149297593181E-01 0.153962578431E-01 0.158773314347E-01
0.163734353489E-01 0.168850390499E-01 0.174126266528E-01 0.179566973792E-01 0.185177660276E-01
0.190963634574E-01 0.196930370889E-01 0.203083514178E-01 0.209428885461E-01 0.215972487287E-01
0.222720509377E-01 0.229679334428E-01 0.236855544106E-01 0.244255925217E-01 0.251887476061E-01
0.259757412995E-01 0.267873177176E-01 0.276242441526E-01 0.284873117896E-01 0.293773364458E-01
0.302951593306E-01 0.312416478303E-01 0.322176963148E-01 0.332242269695E-01 0.342621906517E-01
0.353325677728E-01 0.364363692060E-01 0.375746372220E-01 0.387484464515E-01 0.399589048760E-01
0.412071548482E-01 0.424943741416E-01 0.438217770308E-01 0.451906154027E-01 0.466021799005E-01
0.480578010988E-01 0.495588507139E-01 0.511067428465E-01 0.527029352602E-01 0.543489306952E-01
0.560462782185E-01 0.577965746098E-01 0.596014657865E-01 0.614626482651E-01 0.633818706629E-01
0.653609352370E-01 0.674016994648E-01 0.695060776627E-01 0.716760426471E-01 0.739136274343E-01
0.762209269825E-01 0.786000999743E-01 0.810533706401E-01 0.835830306224E-01 0.861914408808E-01
0.888810336368E-01 0.916543143582E-01 0.945138637823E-01 0.974623399766E-01 0.100502480436E+00
0.103637104214E+00 0.106869114090E+00 0.110201498761E+00 0.113637335069E+00 0.117179790247E+00
0.120832124194E+00 0.124597691759E+00 0.128479945046E+00 0.132482435721E+00 0.136608817329E+00
0.140862847598E+00 0.145248390737E+00 0.149769419713E+00 0.154430018495E+00 0.159234384268E+00
0.164186829582E+00 0.169291784445E+00 0.174553798341E+00 0.179977542142E+00 0.185567809913E+00
0.191329520589E+00 0.197267719491E+00 0.203387579665E+00 0.209694403017E+00 0.216193621216E+00
0.222890796323E+00 0.229791621126E+00 0.236901919126E+00 0.244227644144E+00 0.251774879488E+00
0.259549836648E+00 0.267558853436E+00 0.275808391535E+00 0.284305033365E+00 0.293055478216E+00
0.302066537544E+00 0.311345129353E+00 0.320898271570E+00 0.330733074297E+00 0.340856730834E+00
0.351276507342E+00 0.361999731024E+00 0.373033776658E+00 0.384386051345E+00 0.396063977286E+00
0.408074972409E+00 0.420426428650E+00 0.433125687674E+00 0.446180013796E+00 0.459596563876E+00
0.473382353906E+00 0.487544222024E+00 0.502088787645E+00 0.517022406403E+00 0.532351120562E+00
0.548080604554E+00 0.564216105259E+00 0.580762376663E+00 0.597723608473E+00 0.615103348293E+00
0.632904416927E+00 0.651128816381E+00 0.669777630136E+00 0.688850915254E+00 0.708347585907E+00
0.728265287917E+00 0.748600263931E+00 0.769347208906E+00 0.790499115597E+00 0.812047109854E+00
0.833980275581E+00 0.856285469339E+00 0.878947124699E+00 0.901947046622E+00 0.925264196314E+00
0.948874467257E+00 0.972750453348E+00 0.996861210430E+00 0.102117201281E+01 0.104564410679E+01
0.107023446371E+01 0.109489553541E+01 0.111957501580E+01 0.114421561257E+01 0.116875483398E+01
0.119312479622E+01 0.121725205764E+01 0.124105748696E+01 0.126445617314E+01 0.128735738551E+01
0.130966459320E+01 0.133127555356E+01 0.135208247936E+01 0.137197229487E+01 0.139082699014E+01
0.140852408242E+01 0.142493719179E+01 0.143993673606E+01 0.145339074673E+01 0.146516580336E+01
0.147512807827E+01 0.148314447612E+01 0.148908384397E+01 0.149281821698E+01 0.149422405190E+01
0.149318338614E+01 0.148958484370E+01 0.148332439172E+01 0.147430573249E+01 0.146244019801E+01
0.144764599698E+01 0.142984665161E+01 0.140896845461E+01 0.138493678002E+01 0.135767109845E+01
0.132707858311E+01 0.129304625414E+01 0.125543191107E+01 0.121408357465E+01 0.116888602410E+01
0.111973616312E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
ae wavefunction
0.106329947500E-03 0.109652313188E-03 0.113078486510E-03 0.116611710791E-03 0.120255330686E-03
0.124012795332E-03 0.127887661631E-03 0.131883597587E-03 0.136004385802E-03 0.140253927030E-03
0.144636243903E-03 0.149155484700E-03 0.153815927290E-03 0.158621983181E-03 0.163578201685E-03
0.168689274223E-03 0.173960038778E-03 0.179395484445E-03 0.185000756165E-03 0.190781159604E-03
0.196742166158E-03 0.202889418110E-03 0.209228734014E-03 0.215766114143E-03 0.222507746208E-03
0.229460011185E-03 0.236629489376E-03 0.244022966583E-03 0.251647440593E-03 0.259510127694E-03
0.267618469674E-03 0.275980140614E-03 0.284603054385E-03 0.293495371948E-03 0.302665509160E-03
0.312122144766E-03 0.321874228460E-03 0.331930989520E-03 0.342301945386E-03 0.352996910739E-03
0.364026006781E-03 0.375399670728E-03 0.387128665760E-03 0.399224091134E-03 0.411697392668E-03
0.424560373645E-03 0.437825205839E-03 0.451504441095E-03 0.465611023160E-03 0.480158299943E-03
0.495160036056E-03 0.510630425867E-03 0.526584106915E-03 0.543036173691E-03 0.560002191923E-03
0.577498213244E-03 0.595540790388E-03 0.614146992779E-03 0.633334422655E-03 0.653121231710E-03
0.673526138165E-03 0.694568444495E-03 0.716268055597E-03 0.738645497594E-03 0.761721937202E-03
0.785519201673E-03 0.810059799435E-03 0.835366941162E-03 0.861464561933E-03 0.888377343555E-03
0.916130737944E-03 0.944750991103E-03 0.974265167758E-03 0.100470117708E-02 0.103608779874E-02
0.106845471019E-02 0.110183251453E-02 0.113625276931E-02 0.117174801640E-02 0.120835181238E-02
0.124609876033E-02 0.128502454229E-02 0.132516595285E-02 0.136656093379E-02 0.140924860975E-02
0.145326932500E-02 0.149866468137E-02 0.154547757740E-02 0.159375224860E-02 0.164353430903E-02
0.169487079409E-02 0.174781020479E-02 0.180240255321E-02 0.185869940942E-02 0.191675394991E-02
0.197662100745E-02 0.203835712251E-02 0.210202059627E-02 0.216767154524E-02 0.223537195755E-02
0.230518575110E-02 0.237717883329E-02 0.245141916276E-02 0.252797681294E-02 0.260692403765E-02
0.268833533852E-02 0.277228753467E-02 0.285885983447E-02 0.294813390958E-02 0.304019397094E-02
0.313512684756E-02 0.323302206731E-02 0.333397194044E-02 0.343807164552E-02 0.354541931811E-02
0.365611614200E-02 0.377026644333E-02 0.388797778758E-02 0.400936107948E-02 0.413453066590E-02
0.426360444206E-02 0.439670396072E-02 0.453395454487E-02 0.467548540375E-02 0.482142975239E-02
0.497192493481E-02 0.512711255086E-02 0.528713858700E-02 0.545215355089E-02 0.562231261015E-02
0.579777573527E-02 0.597870784672E-02 0.616527896665E-02 0.635766437489E-02 0.655604476990E-02
0.676060643429E-02 0.697154140542E-02 0.718904765102E-02 0.741332925006E-02 0.764459657897E-02
0.788306650339E-02 0.812896257563E-02 0.838251523781E-02 0.864396203124E-02 0.891354781178E-02
0.919152497151E-02 0.947815366701E-02 0.977370205421E-02 0.100784465302E-01 0.103926719819E-01
0.107166720421E-01 0.110507493531E-01 0.113952158372E-01 0.117503929761E-01 0.121166120974E-01
0.124942146696E-01 0.128835526058E-01 0.132849885758E-01 0.136988963267E-01 0.141256610131E-01
0.145656795368E-01 0.150193608951E-01 0.154871265395E-01 0.159694107445E-01 0.164666609863E-01
0.169793383318E-01 0.175079178389E-01 0.180528889670E-01 0.186147559995E-01 0.191940384769E-01
0.197912716418E-01 0.204070068966E-01 0.210418122722E-01 0.216962729098E-01 0.223709915551E-01
0.230665890657E-01 0.237837049314E-01 0.245229978077E-01 0.252851460634E-01 0.260708483418E-01
0.268808241360E-01 0.277158143787E-01 0.285765820459E-01 0.294639127764E-01 0.303786155052E-01
0.313215231129E-01 0.322934930901E-01 0.332954082164E-01 0.343281772570E-01 0.353927356733E-01
0.364900463502E-01 0.376211003396E-01 0.387869176192E-01 0.399885478684E-01 0.412270712593E-01
0.425035992665E-01 0.438192754875E-01 0.451752764868E-01 0.465728126490E-01 0.480131290551E-01
0.494975063637E-01 0.510272617206E-01 0.526037496734E-01 0.542283631063E-01 0.559025341896E-01
0.576277353405E-01 0.594054801961E-01 0.612373246050E-01 0.631248676312E-01 0.650697525521E-01
0.670736679094E-01 0.691383485053E-01 0.712655764789E-01 0.734571823289E-01 0.757150459909E-01
0.780410978707E-01 0.804373199360E-01 0.829057467582E-01 0.854484665921E-01 0.880676224407E-01
0.907654130862E-01 0.935440941668E-01 0.964059792156E-01 0.993534406698E-01 0.102388910916E+00
0.105514883229E+00 0.108733912823E+00 0.112048617698E+00 0.115461679656E+00 0.118975845096E+00
0.122593925921E+00 0.126318800236E+00 0.130153413230E+00 0.134100777712E+00 0.138163974850E+00
0.142346154683E+00 0.146650536527E+00 0.151080409452E+00 0.155639132627E+00 0.160330135323E+00
0.165156917123E+00 0.170123047900E+00 0.175232167565E+00 0.180487985756E+00 0.185894281437E+00
0.191454902021E+00 0.197173762826E+00 0.203054845825E+00 0.209102198465E+00 0.215319932166E+00
0.221712220537E+00 0.228283297465E+00 0.235037454673E+00 0.241979039227E+00 0.249112450514E+00
0.256442136998E+00 0.263972592385E+00 0.271708351825E+00 0.279653986935E+00 0.287814101360E+00
0.296193324533E+00 0.304796306584E+00 0.313627710758E+00 0.322692207130E+00 0.331994464016E+00
0.341539139991E+00 0.351330874403E+00 0.361374277475E+00 0.371673919653E+00 0.382234319480E+00
0.393059931809E+00 0.404155133537E+00 0.415524209705E+00 0.427171337395E+00 0.439100569784E+00
0.451315817376E+00 0.463820829574E+00 0.476619174200E+00 0.489714215357E+00 0.503109090678E+00
0.516806686480E+00 0.530809611196E+00 0.545120168129E+00 0.559740325255E+00 0.574671683966E+00
0.589915446086E+00 0.605472378290E+00 0.621342775296E+00 0.637526420157E+00 0.654022543319E+00
0.670829778555E+00 0.687946117289E+00 0.705368860153E+00 0.723094566336E+00 0.741119000235E+00
0.759437075969E+00 0.778042798638E+00 0.796929203636E+00 0.816088292970E+00 0.835510968560E+00
0.855186963442E+00 0.875104770396E+00 0.895251565733E+00 0.915613134465E+00 0.936173788144E+00
0.956916283932E+00 0.977821737871E+00 0.998869539391E+00 0.102003725958E+01 0.104130055961E+01
0.106263309773E+01 0.108400643066E+01 0.110538991914E+01 0.112675062646E+01 0.114805322047E+01
0.116925987066E+01 0.119033014998E+01 0.121122093124E+01 0.123188628907E+01 0.125227739974E+01
0.127234244432E+01 0.129202651415E+01 0.131127151808E+01 0.133001609671E+01 0.134819553807E+01
0.136574170088E+01 0.138258294566E+01 0.139864407108E+01 0.141384626207E+01 0.142810704760E+01
0.144134027076E+01 0.145345607108E+01 0.146436088503E+01 0.147395746070E+01 0.148214489478E+01
0.148881868737E+01 0.149387082350E+01 0.149718987981E+01 0.149866115989E+01 0.149816686218E+01
0.149558628224E+01 0.149079605449E+01 0.148367043500E+01 0.147408163206E+01 0.146190018542E+01
0.144699540142E+01 0.142923584870E+01 0.140848991784E+01 0.138462645170E+01 0.135751545337E+01
0.132702887546E+01 0.129304149987E+01 0.125543191107E+01 0.121408357465E+01 0.116888602410E+01
0.111973616312E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
pseudo wavefunction
0.118327813132E-08 0.125838244909E-08 0.133825374294E-08 0.142319457951E-08 0.151352672977E-08
0.160959238792E-08 0.171175546774E-08 0.182040298110E-08 0.193594650407E-08 0.205882373603E-08
0.218950015773E-08 0.232847079466E-08 0.247626209225E-08 0.263343391018E-08 0.280058164318E-08
0.297833847653E-08 0.316737778468E-08 0.336841568206E-08 0.358221373592E-08 0.380958185123E-08
0.405138133876E-08 0.430852817789E-08 0.458199648649E-08 0.487282221103E-08 0.518210705099E-08
0.551102263223E-08 0.586081494534E-08 0.623280906568E-08 0.662841417300E-08 0.704912888965E-08
0.749654695765E-08 0.797236327603E-08 0.847838032146E-08 0.901651497629E-08 0.958880579009E-08
0.101974207020E-07 0.108446652534E-07 0.115329913214E-07 0.122650064073E-07 0.130434835141E-07
0.138713716514E-07 0.147518070061E-07 0.156881248237E-07 0.166838720422E-07 0.177428207287E-07
0.188689823687E-07 0.200666230623E-07 0.213402796849E-07 0.226947770737E-07 0.241352463052E-07
0.256671441322E-07 0.272962736555E-07 0.290288063066E-07 0.308713052266E-07 0.328307501280E-07
0.349145637357E-07 0.371306399052E-07 0.394873735258E-07 0.419936923225E-07 0.446590906752E-07
0.474936655853E-07 0.505081549252E-07 0.537139781147E-07 0.571232793803E-07 0.607489737593E-07
0.646047960246E-07 0.687053527141E-07 0.730661774629E-07 0.777037898478E-07 0.826357579658E-07
0.878807649855E-07 0.934586799223E-07 0.993906329055E-07 0.105699095223E-06 0.112407964446E-06
0.119542654959E-06 0.127130194232E-06 0.135199325205E-06 0.143780615174E-06 0.152906571581E-06
0.162611765163E-06 0.172932960908E-06 0.183909257328E-06 0.195582234573E-06 0.207996111941E-06
0.221197915390E-06 0.235237655681E-06 0.250168517826E-06 0.266047062561E-06 0.282933440613E-06
0.300891620554E-06 0.319989631132E-06 0.340299818970E-06 0.361899122630E-06 0.384869364070E-06
0.409297558598E-06 0.435276244501E-06 0.462903833597E-06 0.492284984034E-06 0.523530996752E-06
0.556760237114E-06 0.592098583288E-06 0.629679903099E-06 0.669646561139E-06 0.712149958071E-06
0.757351104157E-06 0.805421229191E-06 0.856542431149E-06 0.910908365999E-06 0.968724981308E-06
0.103021129640E-05 0.109560023203E-05 0.116513949275E-05 0.123909250522E-05 0.131773941611E-05
0.140137815338E-05 0.149032555482E-05 0.158491856832E-05 0.168551552827E-05 0.179249751297E-05
0.190626978821E-05 0.202726334249E-05 0.215593651965E-05 0.229277675516E-05 0.243830242256E-05
0.259306479715E-05 0.275765014428E-05 0.293268194023E-05 0.311882323394E-05 0.331677915882E-05
0.352729960377E-05 0.375118205394E-05 0.398927461162E-05 0.424247920898E-05 0.451175502465E-05
0.479812211718E-05 0.510266528916E-05 0.542653819646E-05 0.577096771844E-05 0.613725860540E-05
0.652679842111E-05 0.694106279892E-05 0.738162103157E-05 0.785014201573E-05 0.834840057382E-05
0.887828417707E-05 0.944180009531E-05 0.100410830005E-04 0.106784030528E-04 0.113561745000E-04
0.120769648224E-04 0.128435044586E-04 0.136586971481E-04 0.145256309301E-04 0.154475898413E-04
0.164280663552E-04 0.174707746109E-04 0.185796644821E-04 0.197589365384E-04 0.210130579560E-04
0.223467794389E-04 0.237651532131E-04 0.252735521630E-04 0.268776901827E-04 0.285836438179E-04
0.303978752822E-04 0.323272569329E-04 0.343790973011E-04 0.365611687725E-04 0.388817370257E-04
0.413495923379E-04 0.439740828772E-04 0.467651501075E-04 0.497333664398E-04 0.528899752727E-04
0.562469335732E-04 0.598169571591E-04 0.636135688548E-04 0.676511497021E-04 0.719449934200E-04
0.765113643192E-04 0.813675588912E-04 0.865319713044E-04 0.920241630544E-04 0.978649370331E-04
0.104076416295E-03 0.110682127823E-03 0.117707091599E-03 0.125177915334E-03 0.133122895200E-03
0.141572122947E-03 0.150557599820E-03 0.160113357695E-03 0.170275587895E-03 0.181082778173E-03
0.192575858386E-03 0.204798355389E-03 0.217796557764E-03 0.231619690975E-03 0.246320103636E-03
0.261953465570E-03 0.278578978429E-03 0.296259599650E-03 0.315062280603E-03 0.335058219818E-03
0.356323132255E-03 0.378937535623E-03 0.402987054822E-03 0.428562745666E-03 0.455761439090E-03
0.484686107136E-03 0.515446252101E-03 0.548158320297E-03 0.582946141982E-03 0.619941399101E-03
0.659284122599E-03 0.701123221161E-03 0.745617043359E-03 0.792933975297E-03 0.843253076002E-03
0.896764752916E-03 0.953671480001E-03 0.101418856116E-02 0.107854494174E-02 0.114698407128E-02
0.121976482045E-02 0.129716245587E-02 0.137946967621E-02 0.146699771341E-02 0.156007750323E-02
0.165906092922E-02 0.176432214488E-02 0.187625897867E-02 0.199529442718E-02 0.212187824179E-02
0.225648861458E-02 0.239963396977E-02 0.255185486695E-02 0.271372602313E-02 0.288585846082E-02
0.306890178989E-02 0.326354663125E-02 0.347052719110E-02 0.369062399481E-02 0.392466679009E-02
0.417353762962E-02 0.443817414395E-02 0.471957301603E-02 0.501879366933E-02 0.533696218230E-02
0.567527544247E-02 0.603500555427E-02 0.641750451538E-02 0.682420917723E-02 0.725664650606E-02
0.771643916171E-02 0.820531141230E-02 0.872509540374E-02 0.927773780395E-02 0.986530684262E-02
0.104899997682E-01 0.111541507450E-01 0.118602392138E-01 0.126108987407E-01 0.134089263801E-01
0.142572925781E-01 0.151591516438E-01 0.161178528164E-01 0.171369519591E-01 0.182202239074E-01
0.193716755044E-01 0.205955593537E-01 0.218963883218E-01 0.232789508226E-01 0.247483269158E-01
0.263099052532E-01 0.279694009027E-01 0.297328740839E-01 0.316067498460E-01 0.335978387164E-01
0.357133583497E-01 0.379609562036E-01 0.403487332639E-01 0.428852688407E-01 0.455796464527E-01
0.484414808110E-01 0.514809459116E-01 0.547088042361E-01 0.581364370557E-01 0.617758758255E-01
0.656398346448E-01 0.697417437521E-01 0.740957840104E-01 0.787169223245E-01 0.836209479227E-01
0.888245094151E-01 0.943451525289E-01 0.100201358401E+00 0.106412582293E+00 0.112999292571E+00
0.119983009784E+00 0.127386345635E+00 0.135233041653E+00 0.143548007321E+00 0.152357357433E+00
0.161688448430E+00 0.171569913443E+00 0.182031695815E+00 0.193105080837E+00 0.204822725487E+00
0.217218685991E+00 0.230328443055E+00 0.244188924746E+00 0.258838527022E+00 0.274317132128E+00
0.290666125161E+00 0.307928409376E+00 0.326148421018E+00 0.345372144785E+00 0.365647131381E+00
0.387022519055E+00 0.409549061477E+00 0.433279164885E+00 0.458266938014E+00 0.484568259012E+00
0.512240864216E+00 0.541344464400E+00 0.571940894800E+00 0.604094305836E+00 0.637871401978E+00
0.673341736465E+00 0.710578069529E+00 0.749656797302E+00 0.790658457353E+00 0.833668314849E+00
0.878777030158E+00 0.926081404196E+00 0.975685191588E+00 0.102769996336E+01 0.108224599010E+01
0.113945310298E+01 0.119946147334E+01 0.126242223145E+01 0.132849782195E+01 0.139786196669E+01
0.147069907700E+01 0.154720292676E+01 0.162757436790E+01 0.171201784271E+01 0.180073642719E+01
0.189392513081E+01 0.199176218669E+01 0.209439843751E+01 0.220199046886E+01 0.231476530812E+01
0.243297201266E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
ae wavefunction
0.156129193110E-08 0.167471969820E-08 0.179374313658E-08 0.191874928226E-08 0.205014431376E-08
0.218835752479E-08 0.233383899029E-08 0.248706852523E-08 0.264855047021E-08 0.281882172533E-08
0.299844420032E-08 0.318801835329E-08 0.338817819307E-08 0.359959350817E-08 0.382297633410E-08
0.405908139977E-08 0.430870465052E-08 0.457269481425E-08 0.485195220172E-08 0.514742673695E-08
0.546012710894E-08 0.579112972789E-08 0.614156739323E-08 0.651265230789E-08 0.690566372839E-08
0.732196401425E-08 0.776299217947E-08 0.823028688741E-08 0.872546972858E-08 0.925028356912E-08
0.980654150301E-08 0.103962155119E-07 0.110213600048E-07 0.116841845903E-07 0.123870319376E-07
0.131323666810E-07 0.139228438409E-07 0.147612524651E-07 0.156505764128E-07 0.165939817838E-07
0.175948183015E-07 0.186566669596E-07 0.197833164151E-07 0.209788007610E-07 0.222474146697E-07
0.235936948046E-07 0.250224908914E-07 0.265389446593E-07 0.281485253022E-07 0.298570325914E-07
0.316706501238E-07 0.335959429357E-07 0.356398799915E-07 0.378098787849E-07 0.401138174555E-07
0.425600778971E-07 0.451575610818E-07 0.479157327820E-07 0.508446575767E-07 0.539550226940E-07
0.572582050135E-07 0.607662866454E-07 0.644921186936E-07 0.684493597679E-07 0.726525273084E-07
0.771170589717E-07 0.818593507297E-07 0.868968890434E-07 0.922481860298E-07 0.979329662648E-07
0.103972192543E-06 0.110388142873E-06 0.117204541670E-06 0.124446549927E-06 0.132140968020E-06
0.140316262851E-06 0.149002713907E-06 0.158232524253E-06 0.168039887055E-06 0.178461212952E-06
0.189535179929E-06 0.201302922335E-06 0.213808184301E-06 0.227097465336E-06 0.241220201736E-06
0.256228974055E-06 0.272179676165E-06 0.289131738503E-06 0.307148356643E-06 0.326296720431E-06
0.346648285410E-06 0.368279007957E-06 0.391269666362E-06 0.415706146819E-06 0.441679779253E-06
0.469287668582E-06 0.498633066359E-06 0.529825763445E-06 0.562982504910E-06 0.598227425721E-06
0.635692520777E-06 0.675518141408E-06 0.717853530627E-06 0.762857388480E-06 0.810698445133E-06
0.861556139184E-06 0.915621278975E-06 0.973096754285E-06 0.103419825977E-05 0.109915522188E-05
0.116821154660E-05 0.124162664411E-05 0.131967631281E-05 0.140265385638E-05 0.149087112126E-05
0.158465974213E-05 0.168437234718E-05 0.179038391549E-05 0.190309317628E-05 0.202292413440E-05
0.215032763217E-05 0.228578311155E-05 0.242980035774E-05 0.258292147382E-05 0.274572291404E-05
0.291881763557E-05 0.310285744938E-05 0.329853545929E-05 0.350658868643E-05 0.372780084523E-05
0.396300530717E-05 0.421308824295E-05 0.447899197448E-05 0.476171850601E-05 0.506233334431E-05
0.538196949575E-05 0.572183174711E-05 0.608320120898E-05 0.646744015127E-05 0.687599714616E-05
0.731041252893E-05 0.777232420701E-05 0.826347384528E-05 0.878571343987E-05 0.934101228733E-05
0.993146439367E-05 0.105592964272E-04 0.112268760757E-04 0.119367209440E-04 0.126915081297E-04
0.134940842165E-04 0.143474760727E-04 0.152549022137E-04 0.162197849362E-04 0.172457632522E-04
0.183367065298E-04 0.194967291111E-04 0.207302057797E-04 0.220417882595E-04 0.234364226952E-04
0.249193682707E-04 0.264962170353E-04 0.281729148931E-04 0.299557839892E-04 0.318515465048E-04
0.338673499058E-04 0.360107938188E-04 0.382899586077E-04 0.407134357207E-04 0.432903599758E-04
0.460304438587E-04 0.489440140060E-04 0.520420499664E-04 0.553362254012E-04 0.588389518893E-04
0.625634254771E-04 0.665236761707E-04 0.707346205138E-04 0.752121175117E-04 0.799730279837E-04
0.850352778242E-04 0.904179249792E-04 0.961412308489E-04 0.102226736082E-03 0.108697341112E-03
0.115577391737E-03 0.122892770144E-03 0.130670991590E-03 0.138941307051E-03 0.147734812453E-03
0.157084564634E-03 0.167025704620E-03 0.177595588540E-03 0.188833926777E-03 0.200782931826E-03
0.213487475331E-03 0.226995254949E-03 0.241356971616E-03 0.256626517870E-03 0.272861177927E-03
0.290121840160E-03 0.308473222832E-03 0.327984113873E-03 0.348727625559E-03 0.370781465007E-03
0.394228221438E-03 0.419155671211E-03 0.445657101928E-03 0.473831656458E-03 0.503784698193E-03
0.535628199174E-03 0.569481151767E-03 0.605470006212E-03 0.643729134743E-03 0.684401324594E-03
0.727638301181E-03 0.773601283502E-03 0.822461573726E-03 0.874401182845E-03 0.929613494760E-03
0.988303970860E-03 0.105069089806E-02 0.111700618206E-02 0.118749618936E-02 0.126242264053E-02
0.134206355724E-02 0.142671426831E-02 0.151668847463E-02 0.161231938096E-02 0.171396089420E-02
0.182198889551E-02 0.193680258768E-02 0.205882592581E-02 0.218850913101E-02 0.232633029797E-02
0.247279709658E-02 0.262844857576E-02 0.279385707599E-02 0.296963025469E-02 0.315641323123E-02
0.335489086061E-02 0.356579014125E-02 0.378988276394E-02 0.402798781109E-02 0.428097461611E-02
0.454976578681E-02 0.483534040945E-02 0.513873743598E-02 0.546105926992E-02 0.580347555949E-02
0.616722720804E-02 0.655363061962E-02 0.696408218089E-02 0.740006300714E-02 0.786314395198E-02
0.835499090638E-02 0.887737038987E-02 0.943215547103E-02 0.100213319958E-01 0.106470051965E-01
0.113114066244E-01 0.120169015238E-01 0.127659965432E-01 0.135613479394E-01 0.144057701645E-01
0.153022449693E-01 0.162539309664E-01 0.172641737190E-01 0.183365163721E-01 0.194747108158E-01
0.206827294967E-01 0.219647777721E-01 0.233253069736E-01 0.247690280862E-01 0.263009261950E-01
0.279262755752E-01 0.296506556303E-01 0.314799675852E-01 0.334204519851E-01 0.354787071067E-01
0.376617082253E-01 0.399768277987E-01 0.424318566793E-01 0.450350262414E-01 0.477950315890E-01
0.507210558482E-01 0.538227955120E-01 0.571104869927E-01 0.605949342810E-01 0.642875379032E-01
0.682003250481E-01 0.723459810417E-01 0.767378821101E-01 0.813901295144E-01 0.863175850601E-01
0.915359080696E-01 0.970615937396E-01 0.102912013062E+00 0.109105454230E+00 0.115661165538E+00
0.122599399952E+00 0.129941461278E+00 0.137709751696E+00 0.145927821472E+00 0.154620419709E+00
0.163813547346E+00 0.173534511342E+00 0.183811981229E+00 0.194676046741E+00 0.206158277610E+00
0.218291785302E+00 0.231111285812E+00 0.244653165461E+00 0.258955547394E+00 0.274058360952E+00
0.290003412020E+00 0.306834456562E+00 0.324597274865E+00 0.343339749134E+00 0.363111942441E+00
0.383966180451E+00 0.405957135504E+00 0.429141912959E+00 0.453580141175E+00 0.479334063520E+00
0.506468634141E+00 0.535051617718E+00 0.565153692202E+00 0.596848556805E+00 0.630213044573E+00
0.665327240551E+00 0.702274605488E+00 0.741142107651E+00 0.782020361249E+00 0.825003775130E+00
0.870190709861E+00 0.917683647717E+00 0.967589375296E+00 0.102001918070E+01 0.107508906802E+01
0.113291999068E+01 0.119363810728E+01 0.125737506164E+01 0.132426829259E+01 0.139446137480E+01
0.146810439728E+01 0.154535438475E+01 0.162637576604E+01 0.171134089743E+01 0.180043064949E+01
0.189383506419E+01 0.199175409507E+01 0.209439843751E+01 0.220199046886E+01 0.231476530812E+01
0.243297201266E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
End of Dataset
PAW_PBE N_GW_new 19Mar2012
5.00000000000000
parameters from PSCTR are:
VRHFIN =N: s2p3
LEXCH = PE
EATOM = 264.5486 eV, 19.4438 Ry
TITEL = PAW_PBE N_GW_new 19Mar2012
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.800 partial core radius
POMASS = 14.001; ZVAL = 5.000 mass and valenz
RCORE = 1.600 outmost cutoff radius
RWIGS = 1.600; RWIGS = 0.847 wigner-seitz radius (au A)
ENMAX = 420.902; ENMIN = 315.677 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 1173.595
DEXC = 0.000
RMAX = 1.638 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.609 radius for radial grids
RDEPT = 1.200 core radius for aug-charge
Atomic configuration
5 entries
n l j E occ.
1 0 0.50 -384.7179 2.0000
2 0 0.50 -18.5828 2.0000
2 1 0.50 -7.0898 3.0000
3 2 1.50 -8.1635 0.0000
4 3 2.50 -8.1635 0.0000
Description
l E TYP RCUT TYP RCUT
0 -18.5828120 23 1.150
0 -16.4356426 23 1.150
0 258.5106940 23 1.300
1 -7.0897854 23 1.500
1 -3.1993695 23 1.500
1 136.0582600 23 1.500
2 27.2116520 23 1.500
2 190.4815640 23 1.600
3 54.4233040 23 1.400
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050
105. 103. 102. 99.0 97.6 94.9 92.2 90.9
88.1 85.4 84.0 81.3 78.6 75.9 73.2 70.6
68.0 65.4 62.9 59.3 56.9 54.6 51.2 49.1
46.9 43.9 41.0 39.1 36.4 33.8 31.4 29.1
26.9 24.9 23.0 21.1 18.9 17.3 15.4 14.1
12.4 11.0 9.63 8.42 7.33 6.36 5.50 4.55
3.89 3.18 2.57 2.16 1.72 1.36 1.01 0.775
0.589 0.417 0.289 0.197 0.131 0.864E-01 0.566E-01 0.352E-01
0.247E-01 0.181E-01 0.150E-01 0.137E-01 0.129E-01 0.121E-01 0.110E-01 0.952E-02
0.788E-02 0.625E-02 0.464E-02 0.351E-02 0.261E-02 0.208E-02 0.180E-02 0.171E-02
0.167E-02 0.161E-02 0.148E-02 0.127E-02 0.102E-02 0.785E-03 0.595E-03 0.462E-03
0.399E-03 0.382E-03 0.380E-03 0.370E-03 0.335E-03 0.285E-03 0.227E-03 0.179E-03
0.145E-03 0.129E-03 0.121E-03 0.115E-03
END of PSCTR-controll parameters
local part
117.163011291893
0.72673384E+01 0.72664941E+01 0.72682288E+01 0.72711253E+01 0.72751910E+01
0.72804362E+01 0.72868735E+01 0.72945175E+01 0.73033844E+01 0.73134917E+01
0.73248575E+01 0.73375007E+01 0.73514401E+01 0.73666943E+01 0.73832818E+01
0.74012202E+01 0.74205264E+01 0.74412161E+01 0.74633039E+01 0.74868027E+01
0.75117234E+01 0.75380746E+01 0.75658626E+01 0.75950902E+01 0.76257570E+01
0.76578586E+01 0.76913862E+01 0.77263264E+01 0.77626606E+01 0.78003647E+01
0.78394089E+01 0.78797576E+01 0.79213687E+01 0.79641939E+01 0.80081783E+01
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0.67056576E-01 0.66908876E-01 0.66758221E-01 0.66604758E-01 0.66448658E-01
gradient corrections used for XC
5
core charge-density (partial)
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0.18577012E-04 0.22396157E-04 0.26096435E-04 0.29670446E-04 0.33111228E-04
0.36412266E-04 0.39567499E-04 0.42571331E-04 0.45418635E-04 0.48104759E-04
0.50625529E-04 0.52977252E-04 0.55156719E-04 0.57161201E-04 0.58988452E-04
0.60636706E-04 0.62104671E-04 0.63391528E-04 0.64496923E-04 0.65420963E-04
0.66164204E-04 0.66727647E-04 0.67112726E-04 0.67321298E-04 0.67355632E-04
0.67218396E-04 0.66912644E-04 0.66441805E-04 0.65809663E-04 0.65020349E-04
0.64078318E-04 0.62988339E-04 0.61755476E-04 0.60385067E-04 0.58882714E-04
0.57254258E-04 0.55505766E-04 0.53643508E-04 0.51673941E-04 0.49603691E-04
0.47439530E-04 0.45188360E-04 0.42857194E-04 0.40453135E-04 0.37983359E-04
0.35455095E-04 0.32875606E-04 0.30252171E-04 0.27592067E-04 0.24902549E-04
0.22190837E-04 0.19464092E-04 0.16729406E-04 0.13993780E-04 0.11264111E-04
0.85471766E-05 0.58496183E-05 0.31779283E-05 0.53843537E-06 -0.20627081E-05
-0.46195388E-05 -0.71262946E-05 -0.95774255E-05 -0.11967604E-04 -0.14291736E-04
-0.16544968E-04 -0.18722698E-04 -0.20820580E-04 -0.22834533E-04 -0.24760748E-04
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-0.16551787E-05 0.83478724E-08 0.16486607E-05 0.32619694E-05 0.48446041E-05
0.63930228E-05 0.79038184E-05 0.93737250E-05 0.10799624E-04 0.12178552E-04
0.13507700E-04 0.14784426E-04 0.16006253E-04 0.17170877E-04 0.18276166E-04
0.19320169E-04 0.20301111E-04 0.21217400E-04 0.22067629E-04 0.22850572E-04
0.23565190E-04 0.24210628E-04 0.24786212E-04 0.25291457E-04 0.25726055E-04
0.26089881E-04 0.26382986E-04 0.26605599E-04 0.26758120E-04 0.26841118E-04
0.26855328E-04 0.26801645E-04 0.26681125E-04 0.26494970E-04 0.26244535E-04
0.25931314E-04 0.25556938E-04 0.25123166E-04 0.24631885E-04 0.24085098E-04
0.23484918E-04 0.22833566E-04 0.22133356E-04 0.21386698E-04 0.20596080E-04
0.19764071E-04 0.18893306E-04 0.17986481E-04 0.17046347E-04 0.16075702E-04
0.15077382E-04 0.14054253E-04 0.13009207E-04 0.11945150E-04 0.10864998E-04
0.97716697E-05 0.86680755E-05 0.75571146E-05 0.64416658E-05 0.53245814E-05
0.42086800E-05 0.30967403E-05 0.19914947E-05 0.89562299E-06 -0.18825336E-06
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0.23420353E-05 0.30213662E-05 0.36848837E-05 0.43311213E-05 0.49586736E-05
0.55661987E-05 0.61524207E-05 0.67161323E-05 0.72561967E-05 0.77715496E-05
0.82612012E-05 0.87242376E-05 0.91598218E-05 0.95671956E-05 0.99456797E-05
Kinetic energy density valence
0.13204478E+03 0.13186010E+03 0.13130834E+03 0.13039627E+03 0.12913493E+03
0.12753932E+03 0.12562793E+03 0.12342224E+03 0.12094616E+03 0.11822540E+03
0.11528695E+03 0.11215846E+03 0.10886775E+03 0.10544237E+03 0.10190916E+03
0.98293960E+02 0.94621328E+02 0.90914331E+02 0.87194412E+02 0.83481290E+02
0.79792908E+02 0.76145423E+02 0.72553221E+02 0.69028960E+02 0.65583631E+02
0.62226638E+02 0.58965882E+02 0.55807859E+02 0.52757756E+02 0.49819557E+02
0.46996145E+02 0.44289398E+02 0.41700293E+02 0.39228998E+02 0.36874962E+02
0.34637005E+02 0.32513396E+02 0.30501926E+02 0.28599987E+02 0.26804629E+02
0.25112622E+02 0.23520512E+02 0.22024671E+02 0.20621338E+02 0.19306662E+02
0.18076738E+02 0.16927636E+02 0.15855432E+02 0.14856227E+02 0.13926175E+02
0.13061495E+02 0.12258489E+02 0.11513553E+02 0.10823190E+02 0.10184015E+02
0.95927641E+01 0.90462966E+01 0.85416019E+01 0.80757991E+01 0.76461391E+01
0.72500044E+01 0.68849084E+01 0.65484940E+01 0.62385316E+01 0.59529163E+01
0.56896652E+01 0.54469137E+01 0.52229126E+01 0.50160234E+01 0.48247149E+01
0.46475590E+01 0.44832263E+01 0.43304822E+01 0.41881825E+01 0.40552693E+01
0.39307665E+01 0.38137763E+01 0.37034745E+01 0.35991070E+01 0.34999858E+01
0.34054851E+01 0.33150378E+01 0.32281319E+01 0.31443073E+01 0.30631519E+01
0.29842993E+01 0.29074248E+01 0.28322432E+01 0.27585057E+01 0.26859972E+01
0.26145336E+01 0.25439597E+01 0.24741465E+01 0.24049891E+01 0.23364046E+01
0.22683302E+01 0.22007211E+01 0.21335486E+01 0.20667988E+01 0.20004705E+01
0.19345742E+01 0.18691299E+01 0.18041669E+01 0.17397213E+01 0.16758356E+01
0.16125576E+01 0.15499390E+01 0.14880346E+01 0.14269015E+01 0.13665983E+01
0.13071842E+01 0.12487185E+01 0.11912599E+01 0.11348660E+01 0.10795924E+01
0.10254930E+01 0.97261892E+00 0.92101840E+00 0.87073655E+00 0.82181498E+00
0.77429162E+00 0.72820054E+00 0.68357176E+00 0.64043120E+00 0.59880056E+00
0.55869731E+00 0.52013462E+00 0.48312143E+00 0.44766245E+00 0.41375821E+00
0.38140520E+00 0.35059591E+00 0.32131896E+00 0.29355928E+00 0.26729822E+00
0.24251372E+00 0.21918049E+00 0.19727022E+00 0.17675174E+00 0.15759124E+00
0.13975246E+00 0.12319695E+00 0.10788422E+00 0.93772000E-01 0.80816458E-01
0.68972393E-01 0.58193471E-01 0.48432430E-01 0.39641290E-01 0.31771564E-01
0.24774451E-01 0.18601034E-01 0.13202470E-01 0.85301647E-02 0.45359480E-02
0.11722387E-02 -0.16078017E-02 -0.38501228E-02 -0.55996488E-02 -0.69001523E-02
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0.35088117E-02 0.46649171E-02 0.57622833E-02 0.67896662E-02 0.77374567E-02
0.85976221E-02 0.93636425E-02 0.10030444E-01 0.10594325E-01 0.11052885E-01
0.11404944E-01 0.11650466E-01 0.11790473E-01 0.11826968E-01 0.11762846E-01
0.11601815E-01 0.11348310E-01 0.11007410E-01 0.10584755E-01 0.10086468E-01
0.95190747E-02 0.88894254E-02 0.82046219E-02 0.74719451E-02 0.66987863E-02
0.58925817E-02 0.50607496E-02 0.42106324E-02 0.33494413E-02 0.24842058E-02
0.16217260E-02 0.76853086E-03 -0.69161386E-04 -0.88547720E-03 -0.16749181E-02
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0.19034516E-02 0.22728845E-02 0.26162061E-02 0.29319594E-02 0.32189195E-02
0.34760942E-02 0.37027224E-02 0.38982723E-02 0.40624364E-02 0.41951271E-02
0.42964687E-02 0.43667909E-02 0.44066183E-02 0.44166615E-02 0.43978056E-02
0.43510982E-02 0.42777377E-02 0.41790595E-02 0.40565228E-02 0.39116967E-02
0.37462459E-02 0.35619167E-02 0.33605222E-02 0.31439281E-02 0.29140386E-02
0.26727825E-02 0.24220989E-02 0.21639249E-02 0.19001821E-02 0.16327642E-02
0.13635261E-02 0.10942722E-02 0.82674638E-03 0.56262235E-03 0.30349514E-03
0.50872973E-04 -0.19382966E-03 -0.42929823E-03 -0.65432347E-03 -0.86780573E-03
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0.45936320E-03 0.55239858E-03 0.63865309E-03 0.71785545E-03 0.78979065E-03
0.85429903E-03 0.91127512E-03 0.96066609E-03 0.10024699E-02 0.10367332E-02
0.10635491E-02 0.10830542E-02 0.10954263E-02 0.11008812E-02 0.10996697E-02
0.10920740E-02 0.10784054E-02 0.10589997E-02 0.10342150E-02 0.10044276E-02
0.97002868E-03 0.93142149E-03 0.88901763E-03 0.84323411E-03 0.79449024E-03
0.74320474E-03 0.68979293E-03 0.63466413E-03 0.57821918E-03 0.52084814E-03
0.46292824E-03 0.40482193E-03 0.34687520E-03 0.28941606E-03 0.23275329E-03
0.17717527E-03 0.12294916E-03 0.70320173E-04 0.19511109E-04 -0.29277969E-04
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0.49368593E-04 0.66209157E-04 0.82569236E-04 0.98421190E-04 0.11373761E-03
0.12849114E-03 0.14265434E-03 0.15619955E-03 0.16909889E-03 0.18132414E-03
0.19284681E-03 0.20363821E-03 0.21366948E-03 0.22291176E-03 0.23133633E-03
0.23891482E-03 0.24561945E-03 0.25142322E-03 0.25630027E-03 0.26022611E-03
0.26317793E-03 0.26513500E-03 0.26607890E-03 0.26599391E-03 0.26486733E-03
0.26268981E-03 0.25945564E-03 0.25516308E-03 0.24981464E-03 0.24341729E-03
0.23598278E-03 0.22752773E-03 0.21807390E-03 0.20764824E-03 0.19628304E-03
0.18401593E-03 0.17088994E-03 0.15695339E-03 0.14225990E-03 0.12686815E-03
0.11084179E-03 0.94249186E-04 0.77163145E-04 0.59660613E-04 0.41822319E-04
0.23732383E-04 0.54778825E-05 -0.12851612E-04 -0.31164535E-04 -0.49367849E-04
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0.10068073E-03 0.11682082E-03 0.13219338E-03 0.14671057E-03 0.16029008E-03
0.17285570E-03 0.18433774E-03 0.19467348E-03 0.20380753E-03 0.21169220E-03
0.21828772E-03 0.22356252E-03 0.22749333E-03 0.23006536E-03 0.23127229E-03
0.23111632E-03 0.22960807E-03 0.22676650E-03 0.22261870E-03 0.21719968E-03
0.21055214E-03 0.20272605E-03 0.19377839E-03 0.18377263E-03 0.17277835E-03
0.16087073E-03 0.14813000E-03 0.13464089E-03 0.12049208E-03 0.10577556E-03
0.90586032E-04 0.75020261E-04 0.59176449E-04 0.43153580E-04 0.27050780E-04
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atomic pseudo charge-density
0.50000000E+01 0.49917001E+01 0.49669262E+01 0.49260513E+01 0.48696812E+01
0.47986316E+01 0.47138994E+01 0.46166282E+01 0.45080722E+01 0.43895590E+01
0.42624547E+01 0.41281309E+01 0.39879365E+01 0.38431735E+01 0.36950781E+01
0.35448063E+01 0.33934241E+01 0.32419013E+01 0.30911089E+01 0.29418194E+01
0.27947091E+01 0.26503619E+01 0.25092745E+01 0.23718624E+01 0.22384659E+01
0.21093572E+01 0.19847465E+01 0.18647883E+01 0.17495877E+01 0.16392062E+01
0.15336669E+01 0.14329596E+01 0.13370451E+01 0.12458598E+01 0.11593193E+01
0.10773216E+01 0.99975064E+00 0.92647845E+00 0.85736813E+00 0.79227568E+00
0.73105205E+00 0.67354478E+00 0.61959941E+00 0.56906084E+00 0.52177433E+00
0.47758647E+00 0.43634600E+00 0.39790442E+00 0.36211656E+00 0.32884106E+00
0.29794068E+00 0.26928261E+00 0.24273867E+00 0.21818547E+00 0.19550448E+00
0.17458212E+00 0.15530974E+00 0.13758360E+00 0.12130483E+00 0.10637935E+00
0.92717765E-01 0.80235258E-01 0.68851473E-01 0.58490370E-01 0.49080084E-01
0.40552775E-01 0.32844478E-01 0.25894946E-01 0.19647496E-01 0.14048850E-01
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0.71799338E-04 0.75420066E-04 0.78509600E-04 0.81078659E-04 0.83138558E-04
0.84701361E-04 0.85780008E-04 0.86388412E-04 0.86541532E-04 0.86255416E-04
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0.15462538E-04 0.15591506E-04 0.15613801E-04 0.15533183E-04 0.15353945E-04
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0.84904333E-05 0.75906894E-05 0.66745591E-05 0.57487071E-05 0.48196250E-05
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0.22107982E-05 0.24405956E-05 0.26438852E-05 0.28202393E-05 0.29694372E-05
0.30914595E-05 0.31864813E-05 0.32548637E-05 0.32971449E-05 0.33140300E-05
0.33063801E-05 0.32752008E-05 0.32216294E-05 0.31469226E-05 0.30524431E-05
0.29396457E-05 0.28100640E-05 0.26652966E-05 0.25069925E-05 0.23368385E-05
0.21565447E-05 0.19678316E-05 0.17724175E-05 0.15720055E-05 0.13682721E-05
0.11628559E-05 0.95734634E-06 0.75327470E-06 0.55210423E-06 0.35522214E-06
0.16393196E-06 -0.20553020E-07 -0.19711559E-06 -0.36473943E-06 -0.52251309E-06
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0.25724545E-06 0.32553882E-06 0.38814152E-06 0.44474368E-06 0.49509516E-06
0.53900555E-06 0.57634374E-06 0.60703696E-06 0.63106948E-06 0.64848085E-06
0.65936377E-06 0.66386165E-06 0.66216581E-06 0.65451237E-06 0.64117894E-06
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23.6215748572365 T
Non local Part
0 3 0.866642071829970
14.7796581369667 16.8730324160222 7.13145925372839
16.8730324160222 19.2628342460329 7.91955637080877
7.13145925372839 7.91955637080877 -109.441028052546
Reciprocal Space Part
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Real Space Part
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Reciprocal Space Part
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-0.81455091E+02 -0.79506489E+02 -0.76068614E+02 -0.71303402E+02 -0.65389426E+02
-0.58517808E+02 -0.50887995E+02 -0.42703521E+02 -0.34167826E+02 -0.25480224E+02
Real Space Part
0.12238657E+05 0.12211675E+05 0.12130924E+05 0.11996988E+05 0.11810836E+05
0.11573815E+05 0.11287641E+05 0.10954387E+05 0.10576468E+05 0.10156622E+05
0.96978962E+04 0.92036188E+04 0.86773788E+04 0.81229988E+04 0.75445070E+04
0.69461069E+04 0.63321466E+04 0.57070849E+04 0.50754576E+04 0.44418417E+04
0.38108191E+04 0.31869399E+04 0.25746844E+04 0.19784264E+04 0.14023949E+04
0.85063775E+03 0.32698466E+03 -0.16498772E+03 -0.62199005E+03 -0.10410528E+04
-0.14195565E+04 -0.17552601E+04 -0.20463267E+04 -0.22913456E+04 -0.24893519E+04
-0.26398421E+04 -0.27427859E+04 -0.27986332E+04 -0.28083175E+04 -0.27732540E+04
-0.26953326E+04 -0.25769064E+04 -0.24207740E+04 -0.22301578E+04 -0.20086757E+04
-0.17603085E+04 -0.14893615E+04 -0.12004222E+04 -0.89831235E+03 -0.58803640E+03
-0.27472647E+03 0.36416165E+02 0.34018201E+03 0.63141573E+03 0.90507975E+03
0.11563177E+04 0.13805170E+04 0.15733699E+04 0.17309309E+04 0.18496714E+04
0.19265291E+04 0.19589513E+04 0.19449326E+04 0.18830446E+04 0.17724580E+04
0.16129561E+04 0.14049395E+04 0.11494227E+04 0.84803213E+03 0.50317602E+03
0.12069071E+03 -0.25394314E+03 -0.39549343E+03 -0.53502718E+03 -0.65844748E+03
-0.76197685E+03 -0.84243436E+03 -0.89654963E+03 -0.92101550E+03 -0.91276801E+03
-0.86843579E+03 -0.81665612E+03 -0.72403592E+03 -0.58816218E+03 -0.40470297E+03
-0.17310319E+03 0.13405428E+02 0.42693449E+00 -0.25554283E+00 -0.59875253E-02
0.54250350E-02 -0.10177327E-03 -0.11511856E-03 0.11445248E-04 0.18541637E-05
-0.48050692E-06 0.83702827E-08 0.11543779E-07 -0.20928913E-08 -0.24053866E-22
Reciprocal Space Part
-0.13326024E+00 -0.13348016E+00 -0.13409988E+00 -0.13500055E+00 -0.13598829E+00
-0.13680044E+00 -0.13711400E+00 -0.13655617E+00 -0.13471662E+00 -0.13116121E+00
-0.12544677E+00 -0.11713661E+00 -0.10581627E+00 -0.91109178E-01 -0.72691643E-01
-0.50306991E-01 -0.23778253E-01 0.69808426E-02 0.41956932E-01 0.81030394E-01
0.12397127E+00 0.17043788E+00 0.21997821E+00 0.27203413E+00 0.32594840E+00
0.38097429E+00 0.43628771E+00 0.49100162E+00 0.54418236E+00 0.59486755E+00
0.64208531E+00 0.68487424E+00 0.72230370E+00 0.75349412E+00 0.77763665E+00
0.79401187E+00 0.80200700E+00 0.80113138E+00 0.79102959E+00 0.77149216E+00
0.74246345E+00 0.70404649E+00 0.65650475E+00 0.60026062E+00 0.53589071E+00
0.46411803E+00 0.38580106E+00 0.30192016E+00 0.21356127E+00 0.12189754E+00
0.28168991E-01 -0.66339187E-01 -0.16031938E+00 -0.25246482E+00 -0.34149291E+00
-0.42616813E+00 -0.50532410E+00 -0.57788426E+00 -0.64288088E+00 -0.69947185E+00
-0.74695513E+00 -0.78478039E+00 -0.81255771E+00 -0.83006319E+00 -0.83724135E+00
-0.83420433E+00 -0.82122788E+00 -0.79874429E+00 -0.76733247E+00 -0.72770533E+00
-0.68069481E+00 -0.62723486E+00 -0.56834273E+00 -0.50509905E+00 -0.43862701E+00
-0.37007111E+00 -0.30057597E+00 -0.23126558E+00 -0.16322334E+00 -0.97473429E-01
-0.34963686E-01 0.23449562E-01 0.77014524E-01 0.12509458E+00 0.16717638E+00
0.20287529E+00 0.23193817E+00 0.25424344E+00 0.26979858E+00 0.27873512E+00
0.28130130E+00 0.27785273E+00 0.26884107E+00 0.25480130E+00 0.23633767E+00
0.21410878E+00 0.18881212E+00 0.16116836E+00 0.13190577E+00 0.10174513E+00
Real Space Part
-0.17740898E+02 -0.17680168E+02 -0.17498488E+02 -0.17197389E+02 -0.16779413E+02
-0.16248087E+02 -0.15607905E+02 -0.14864287E+02 -0.14023543E+02 -0.13092822E+02
-0.12080059E+02 -0.10993912E+02 -0.98436981E+01 -0.86393149E+01 -0.73911663E+01
-0.61100773E+01 -0.48072053E+01 -0.34939486E+01 -0.21818500E+01 -0.88249830E+00
0.39257258E+00 0.16319864E+01 0.28246279E+01 0.39597470E+01 0.50270611E+01
0.60168574E+01 0.69200918E+01 0.77284853E+01 0.84346157E+01 0.90320048E+01
0.95151990E+01 0.98798437E+01 0.10122749E+02 0.10241946E+02 0.10236736E+02
0.10107724E+02 0.98568468E+01 0.94873812E+01 0.90039458E+01 0.84124851E+01
0.77202396E+01 0.69357019E+01 0.60685566E+01 0.51296058E+01 0.41306789E+01
0.30845274E+01 0.20047059E+01 0.90543887E+00 -0.19852502E+00 -0.12920701E+01
-0.23598803E+01 -0.33866145E+01 -0.43570875E+01 -0.52564551E+01 -0.60704004E+01
-0.67853189E+01 -0.73884998E+01 -0.78683003E+01 -0.82143096E+01 -0.84175015E+01
-0.84703703E+01 -0.83670496E+01 -0.81034099E+01 -0.76771339E+01 -0.70877669E+01
-0.63367424E+01 -0.54273795E+01 -0.43648568E+01 -0.31561998E+01 -0.18109166E+01
-0.35092565E+00 0.10496691E+01 0.15536332E+01 0.20499213E+01 0.24861716E+01
0.28490275E+01 0.31276863E+01 0.33112631E+01 0.33889104E+01 0.33506072E+01
0.31856410E+01 0.29726805E+01 0.26177001E+01 0.21131379E+01 0.14456438E+01
0.61504361E+00 -0.47568831E-01 -0.15149666E-02 0.90678747E-03 0.21246587E-04
-0.19250604E-04 0.36113997E-06 0.40849539E-06 -0.40613182E-07 -0.65794547E-08
0.17050671E-08 -0.29701743E-10 -0.40962816E-10 0.74265734E-11 0.85354553E-25
Non local Part
1 3 0.866642071829970
12.0855661541215 15.8097116875905 -41.5167844940883
15.8097116875905 20.6754395232358 -54.0325197449690
-41.5167844940883 -54.0325197449690 115.795791834196
Reciprocal Space Part
0.00000000E+00 0.34746816E+01 0.68437238E+01 0.10004661E+02 0.12861282E+02
0.15326523E+02 0.17325094E+02 0.18795751E+02 0.19693161E+02 0.19989284E+02
0.19674248E+02 0.18756689E+02 0.17263526E+02 0.15239206E+02 0.12744414E+02
0.98543001E+01 0.66562705E+01 0.32474028E+01 -0.26843369E+00 -0.37836728E+01
-0.71902700E+01 -0.10382951E+02 -0.13262395E+02 -0.15738260E+02 -0.17731957E+02
-0.19179102E+02 -0.20031558E+02 -0.20259016E+02 -0.19850069E+02 -0.18812731E+02
-0.17174405E+02 -0.14981274E+02 -0.12297157E+02 -0.92018301E+01 -0.57888878E+01
-0.21631793E+01 0.15620934E+01 0.52685415E+01 0.88359288E+01 0.12145591E+02
0.15083837E+02 0.17545242E+02 0.19435726E+02 0.20675348E+02 0.21200719E+02
0.20966979E+02 0.19949272E+02 0.18143676E+02 0.15567572E+02 0.12259421E+02
0.82779694E+01 0.37008980E+01 -0.13770538E+01 -0.68464321E+01 -0.12585821E+02
-0.18464930E+02 -0.24347925E+02 -0.30096927E+02 -0.35575567E+02 -0.40652515E+02
-0.45204878E+02 -0.49121377E+02 -0.52305233E+02 -0.54676651E+02 -0.56174881E+02
-0.56759759E+02 -0.56412720E+02 -0.55137244E+02 -0.52958724E+02 -0.49923772E+02
-0.46098973E+02 -0.41569132E+02 -0.36435063E+02 -0.30810975E+02 -0.24821537E+02
-0.18598691E+02 -0.12278317E+02 -0.59968167E+01 0.11227478E+00 0.59215637E+01
0.11312880E+02 0.16180082E+02 0.20431509E+02 0.23992039E+02 0.26804669E+02
0.28831624E+02 0.30054934E+02 0.30476495E+02 0.30117617E+02 0.29018064E+02
0.27234641E+02 0.24839360E+02 0.21917241E+02 0.18563822E+02 0.14882440E+02
0.10981367E+02 0.69708799E+01 0.29603379E+01 -0.94464417E+00 -0.46448584E+01
Real Space Part
0.00000000E+00 -0.52960594E+02 -0.10552356E+03 -0.15729405E+03 -0.20788278E+03
-0.25690877E+03 -0.30400205E+03 -0.34880634E+03 -0.39098162E+03 -0.43020667E+03
-0.46618150E+03 -0.49862967E+03 -0.52730053E+03 -0.55197130E+03 -0.57244904E+03
-0.58857240E+03 -0.60021331E+03 -0.60727841E+03 -0.60971029E+03 -0.60748860E+03
-0.60063081E+03 -0.58919286E+03 -0.57326950E+03 -0.55299439E+03 -0.52853991E+03
-0.50011667E+03 -0.46797279E+03 -0.43239279E+03 -0.39369621E+03 -0.35223587E+03
-0.30839580E+03 -0.26258885E+03 -0.21525390E+03 -0.16685274E+03 -0.11786663E+03
-0.68792453E+02 -0.20138565E+02 0.27579701E+02 0.73844842E+02 0.11814229E+03
0.15996576E+03 0.19882291E+03 0.23424105E+03 0.26577320E+03 0.29300404E+03
0.31555606E+03 0.33309559E+03 0.34533878E+03 0.35205734E+03 0.35308404E+03
0.34831793E+03 0.33772895E+03 0.32136211E+03 0.29934102E+03 0.27187058E+03
0.23923896E+03 0.20181852E+03 0.16006588E+03 0.11452073E+03 0.65803580E+02
0.14612417E+02 -0.38282029E+02 -0.92042152E+02 -0.14577057E+03 -0.19851842E+03
-0.24929478E+03 -0.29707716E+03 -0.34082298E+03 -0.37948187E+03 -0.41200871E+03
-0.43737720E+03 -0.45459384E+03 -0.46271214E+03 -0.46084684E+03 -0.44818791E+03
-0.42401429E+03 -0.38770707E+03 -0.33876181E+03 -0.27680001E+03 -0.20157969E+03
-0.11300463E+03 -0.11133039E+02 0.10381122E+03 0.23149736E+03 0.37198131E+03
0.52297649E+03 0.62037688E+03 0.56308954E+03 0.49137325E+03 0.39596668E+03
0.27373330E+03 0.12629840E+03 -0.10747350E+02 0.10645602E+01 0.17246187E+00
-0.44693530E-01 0.77854754E-03 0.10737249E-02 -0.19466670E-03 -0.22373292E-17
Reciprocal Space Part
0.00000000E+00 -0.26508166E+01 -0.52175191E+01 -0.76185379E+01 -0.97773159E+01
-0.11624630E+02 -0.13100692E+02 -0.14156974E+02 -0.14757697E+02 -0.14880937E+02
-0.14519328E+02 -0.13680327E+02 -0.12386030E+02 -0.10672565E+02 -0.85890487E+01
-0.61961640E+01 -0.35643804E+01 -0.77187789E+00 0.20977682E+01 0.49580734E+01
0.77222302E+01 0.10305717E+02 0.12628852E+02 0.14619228E+02 0.16213932E+02
0.17361516E+02 0.18023635E+02 0.18176313E+02 0.17810800E+02 0.16933986E+02
0.15568373E+02 0.13751580E+02 0.11535415E+02 0.89845285E+01 0.61746830E+01
0.31906928E+01 0.12408604E+00 -0.29294439E+01 -0.58727262E+01 -0.86098639E+01
-0.11048973E+02 -0.13104827E+02 -0.14701342E+02 -0.15773820E+02 -0.16270890E+02
-0.16156103E+02 -0.15409116E+02 -0.14026445E+02 -0.12021756E+02 -0.94256962E+01
-0.62852490E+01 -0.26626517E+01 0.13661122E+01 0.57131969E+01 0.10281107E+02
0.14965179E+02 0.19656260E+02 0.24243520E+02 0.28617311E+02 0.32672004E+02
0.36308720E+02 0.39437894E+02 0.41981584E+02 0.43875482E+02 0.45070561E+02
0.45534329E+02 0.45251638E+02 0.44225046E+02 0.42474716E+02 0.40037861E+02
0.36967743E+02 0.33332272E+02 0.29212229E+02 0.24699165E+02 0.19893050E+02
0.14899711E+02 0.98281544E+01 0.47878204E+01 -0.11413457E+00 -0.47754723E+01
-0.91013474E+01 -0.13006561E+02 -0.16417533E+02 -0.19273952E+02 -0.21530053E+02
-0.23155499E+02 -0.24135855E+02 -0.24472637E+02 -0.24182943E+02 -0.23298692E+02
-0.21865483E+02 -0.19941129E+02 -0.17593889E+02 -0.14900466E+02 -0.11943831E+02
-0.88109163E+01 -0.55902655E+01 -0.23696874E+01 0.76601542E+00 0.37371847E+01
Real Space Part
0.00000000E+00 0.43261746E+02 0.86201966E+02 0.12850138E+03 0.16984517E+03
0.20992523E+03 0.24844231E+03 0.28510817E+03 0.31964768E+03 0.35180085E+03
0.38132479E+03 0.40799557E+03 0.43161005E+03 0.45198752E+03 0.46897131E+03
0.48243022E+03 0.49225985E+03 0.49838377E+03 0.50075454E+03 0.49935454E+03
0.49419670E+03 0.48532494E+03 0.47281446E+03 0.45677185E+03 0.43733493E+03
0.41467239E+03 0.38898318E+03 0.36049563E+03 0.32946635E+03 0.29617885E+03
0.26094189E+03 0.22408750E+03 0.18596883E+03 0.14695758E+03 0.10744126E+03
0.67820114E+02 0.28503750E+02 -0.10092438E+02 -0.47551156E+02 -0.83457301E+02
-0.11740229E+03 -0.14898857E+03 -0.17783427E+03 -0.20357801E+03 -0.22588376E+03
-0.24444575E+03 -0.25899335E+03 -0.26929588E+03 -0.27516722E+03 -0.27647033E+03
-0.27312134E+03 -0.26509338E+03 -0.25241991E+03 -0.23519758E+03 -0.21358845E+03
-0.18782155E+03 -0.15819370E+03 -0.12506952E+03 -0.88880588E+02 -0.50123577E+02
-0.93576102E+01 0.32799508E+02 0.75676007E+02 0.11855183E+03 0.16066531E+03
0.20122068E+03 0.23939658E+03 0.27435520E+03 0.30525221E+03 0.33124722E+03
0.35151470E+03 0.36525526E+03 0.37170703E+03 0.37015710E+03 0.35995287E+03
0.34051303E+03 0.31133820E+03 0.27202091E+03 0.22225475E+03 0.16184300E+03
0.90706008E+02 0.88882429E+01 -0.83432694E+02 -0.18599320E+03 -0.29884018E+03
-0.42013864E+03 -0.49839326E+03 -0.45238642E+03 -0.39478195E+03 -0.31813907E+03
-0.21993671E+03 -0.10147970E+03 0.86355457E+01 -0.85537681E+00 -0.13857355E+00
0.35911365E-01 -0.62556493E-03 -0.86274065E-03 0.15641519E-03 0.17976997E-17
Reciprocal Space Part
0.00000000E+00 0.34803365E-02 0.85677225E-02 0.16785409E-01 0.29492047E-01
0.47806783E-01 0.72542969E-01 0.10415292E+00 0.14268580E+00 0.18776034E+00
0.23855348E+00 0.29380576E+00 0.35184343E+00 0.41061696E+00 0.46775499E+00
0.52063222E+00 0.56644932E+00 0.60232245E+00 0.62537980E+00 0.63286206E+00
0.62222372E+00 0.59123198E+00 0.53806008E+00 0.46137181E+00 0.36039456E+00
0.23497803E+00 0.85636651E-01 -0.86426226E-01 -0.27931350E+00 -0.49044960E+00
-0.71661593E+00 -0.95400603E+00 -0.11982994E+01 -0.14447521E+01 -0.16883028E+01
-0.19236898E+01 -0.21455789E+01 -0.23486955E+01 -0.25279604E+01 -0.26786229E+01
-0.27963901E+01 -0.28775467E+01 -0.29190629E+01 -0.29186877E+01 -0.28750230E+01
-0.27875789E+01 -0.26568062E+01 -0.24841055E+01 -0.22718134E+01 -0.20231647E+01
-0.17422308E+01 -0.14338379E+01 -0.11034646E+01 -0.75712243E+00 -0.40122199E+00
-0.42428513E-01 0.31249031E+00 0.65681977E+00 0.98405315E+00 0.12880423E+01
0.15631397E+01 0.18043291E+01 0.20073402E+01 0.21687460E+01 0.22860384E+01
0.23576824E+01 0.23831457E+01 0.23629041E+01 0.22984222E+01 0.21921101E+01
0.20472574E+01 0.18679464E+01 0.16589463E+01 0.14255925E+01 0.11736518E+01
0.90918056E+00 0.63837577E+00 0.36742574E+00 0.10236271E+00 -0.15107844E+00
-0.38759177E+00 -0.60241906E+00 -0.79145285E+00 -0.95132137E+00 -0.10794534E+01
-0.11741216E+01 -0.12344642E+01 -0.12604834E+01 -0.12530227E+01 -0.12137231E+01
-0.11449595E+01 -0.10497601E+01 -0.93171100E+00 -0.79484830E+00 -0.64354142E+00
-0.48237061E+00 -0.31600213E+00 -0.14906427E+00 0.13972206E-01 0.16890645E+00
Real Space Part
0.00000000E+00 0.59837902E+00 0.11874461E+01 0.17579713E+01 0.23008880E+01
0.28073735E+01 0.32689285E+01 0.36774549E+01 0.40253314E+01 0.43054866E+01
0.45114691E+01 0.46375144E+01 0.46786085E+01 0.46305460E+01 0.44899849E+01
0.42544957E+01 0.39226053E+01 0.34938344E+01 0.29687298E+01 0.23488881E+01
0.16369741E+01 0.83673047E+00 -0.47020798E-01 -0.10083846E+01 -0.20404082E+01
-0.31351064E+01 -0.42834954E+01 -0.54756375E+01 -0.67006955E+01 -0.79469980E+01
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-0.15133668E+02 -0.16150511E+02 -0.17076600E+02 -0.17897478E+02 -0.18599092E+02
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0.52553590E+01 0.77068412E+01 0.10116394E+02 0.12449144E+02 0.14668872E+02
0.16738361E+02 0.18619801E+02 0.20275202E+02 0.21666850E+02 0.22757779E+02
0.23512251E+02 0.23896262E+02 0.23878035E+02 0.23428523E+02 0.22521891E+02
0.21135993E+02 0.19252818E+02 0.16858907E+02 0.13945736E+02 0.10510069E+02
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0.17913335E-02 -0.31204478E-04 -0.43035295E-04 0.78023146E-05 0.89672994E-19
Non local Part
2 2 0.866642071829970
0.134840222454062 -14.9268803749573 -14.9268803749573
104.519838961064
Reciprocal Space Part
0.00000000E+00 0.10942253E-01 0.43534411E-01 0.97077714E-01 0.17042424E+00
0.26200152E+00 0.36984623E+00 0.49164614E+00 0.62478940E+00 0.76642006E+00
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-0.47279391E-02 -0.35838086E-02 -0.22472357E-02 -0.84271055E-03 0.51839392E-03
Real Space Part
0.00000000E+00 -0.23266780E-01 -0.92843153E-01 -0.20805900E+00 -0.36780340E+00
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0.35146648E+01 0.40935959E+01 0.46322504E+01 0.51267533E+01 0.55737453E+01
0.59704238E+01 0.63145769E+01 0.66046079E+01 0.68395527E+01 0.70190871E+01
0.71435250E+01 0.72138075E+01 0.72314827E+01 0.71986766E+01 0.71180553E+01
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0.58348710E+01 0.55285652E+01 0.52086166E+01 0.48799197E+01 0.45472812E+01
0.42153574E+01 0.38885960E+01 0.35711828E+01 0.32670181E+01 0.29798571E+01
0.27122936E+01 0.24441985E+01 0.21386149E+01 0.18467757E+01 0.15678685E+01
0.13032963E+01 0.10549968E+01 0.82770284E+00 0.63451274E+00 0.46237429E+00
0.31348197E+00 0.18876393E+00 0.89412699E-01 0.11311849E-01 0.10996307E-15
Reciprocal Space Part
0.00000000E+00 0.21823304E-02 0.86612997E-02 0.19234071E-01 0.33566665E-01
0.51200010E-01 0.71558298E-01 0.93959501E-01 0.11762790E+00 0.14170844E+00
0.16528266E+00 0.18738601E+00 0.20702622E+00 0.22320247E+00 0.23492502E+00
0.24123502E+00 0.24122416E+00 0.23405376E+00 0.21897306E+00 0.19533637E+00
0.16261868E+00 0.12042957E+00 0.68525017E-01 0.68169474E-02 -0.64619746E-01
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0.60160658E-01 0.13594153E+00 0.20051268E+00 0.25368902E+00 0.29547930E+00
0.32608025E+00 0.34586720E+00 0.35538152E+00 0.35531506E+00 0.34649205E+00
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Real Space Part
0.00000000E+00 -0.47659850E-01 -0.19026921E+00 -0.42671996E+00 -0.75517333E+00
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0.10523017E+00 0.63227211E-01 0.29945633E-01 0.37901450E-02 0.36845910E-16
PAW radial sets
399 0.666918149158670
(5E20.12)
augmentation charges (non sperical)
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0.245325228281E-01 -0.210299041197E+00 -0.491507171792E-02 -0.555097038671E-02 -0.115756852168E+00
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uccopancies in atom
0.199999999946E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
grid
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aepotential
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core charge-density
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0.243353962644E+00 0.256970817862E+00 0.271294763679E+00 0.286357483463E+00 0.302191609980E+00
0.318830706423E+00 0.336309241111E+00 0.354662555248E+00 0.373926823029E+00 0.394139003436E+00
0.415336782957E+00 0.437558508464E+00 0.460843109436E+00 0.485230008705E+00 0.510759020836E+00
0.537470237289E+00 0.565403897394E+00 0.594600244333E+00 0.625099365005E+00 0.656941013092E+00
0.690164414165E+00 0.724808052155E+00 0.760909436062E+00 0.798504846377E+00 0.837629060179E+00
0.878315054343E+00 0.920593686323E+00 0.964493351838E+00 0.101003961930E+01 0.105725484069E+01
0.110615773888E+01 0.115676297165E+01 0.120908067282E+01 0.126311597127E+01 0.131886848874E+01
0.137633181796E+01 0.143549298274E+01 0.149633188213E+01 0.155882072144E+01 0.162292343296E+01
0.168859509003E+01 0.175578131890E+01 0.182441771242E+01 0.189442925171E+01 0.196572974101E+01
0.203822126279E+01 0.211179366005E+01 0.218632405381E+01 0.226167640440E+01 0.233770112531E+01
0.241423475991E+01 0.249109973071E+01 0.256810417221E+01 0.264504185864E+01 0.272169223742E+01
0.279782058067E+01 0.287317826592E+01 0.294750319764E+01 0.302052038093E+01 0.309194265800E+01
0.316147161717E+01 0.322879868364E+01 0.329360639951E+01 0.335556989916E+01 0.341435858422E+01
0.346963800036E+01 0.352107191509E+01 0.356832459379E+01 0.361106326716E+01 0.364896078065E+01
0.368169841204E+01 0.370896883999E+01 0.373047924178E+01 0.374595449457E+01 0.375514044969E+01
0.375780724555E+01 0.375375262028E+01 0.374280518084E+01 0.372482758214E+01 0.369971956565E+01
0.366742080465E+01 0.362791350058E+01 0.358122467417E+01 0.352742809388E+01 0.346664578554E+01
0.339904906829E+01 0.332485906573E+01 0.324434664514E+01 0.315783174456E+01 0.306568205435E+01
0.296831103015E+01 0.286617522414E+01 0.275977093465E+01 0.264963018759E+01 0.253631607824E+01
0.242041751781E+01 0.230254344558E+01 0.218331658369E+01 0.206336682747E+01 0.194332437793E+01
0.182381274103E+01 0.170544171470E+01 0.158880050986E+01 0.147445114059E+01 0.136292222265E+01
0.125470331171E+01 0.115023989851E+01 0.104992915524E+01 0.954116491828E+00 0.863092930742E+00
0.777093246338E+00 0.696294756836E+00 0.620816637964E+00 0.550719698444E+00 0.486006745396E+00
0.426623916562E+00 0.372463503953E+00 0.323368662989E+00 0.279139964213E+00 0.239543194894E+00
0.204317468322E+00 0.173182769165E+00 0.145846494117E+00 0.122009020691E+00 0.101368570098E+00
0.836255976690E-01 0.684868025860E-01 0.556687339178E-01 0.449009228518E-01 0.359284740434E-01
0.285140746441E-01 0.224394101889E-01 0.175060039974E-01 0.135355187004E-01 0.103695748295E-01
0.786915259241E-02 0.591364973679E-02 0.439967122035E-02 0.323962578011E-02 0.236020084696E-02
0.170078110582E-02 0.121186792178E-02 0.853547469063E-03 0.594045343440E-03 0.408395330606E-03
0.277240367980E-03 0.185775023977E-03 0.122831330171E-03 0.801037308999E-04 0.515043214219E-04
0.326363882895E-04 0.203724166853E-04 0.125220017893E-04 0.757527506275E-05 0.450830124638E-05
0.263819758066E-05 0.151727713919E-05 0.857160594086E-06 0.475410296733E-06 0.258729666477E-06
0.138086055255E-06 0.722314598480E-07 0.370096594003E-07 0.185629491372E-07 0.910845670322E-08
0.436940943995E-08 0.204779349784E-08 0.936982057549E-09 0.418258582511E-09 0.182013620751E-09
0.771569651384E-10 0.318357278038E-10 0.127752076485E-10 0.498159414893E-11 0.188598224371E-11
0.692604006569E-12 0.246494308619E-12 0.849349168829E-13 0.283068959473E-13 0.911548328825E-14
0.283327521874E-14 0.849071896079E-15 0.245050914899E-15 0.680327450433E-16 0.181470853401E-16
0.464497982239E-17 0.113944342974E-17 0.267522516728E-18 0.600337610869E-19 0.128584717190E-19
0.262490874124E-20 0.509945321508E-21 0.941350939025E-22 0.164858743656E-22 0.273462724954E-23
0.428925554205E-24 0.635057733179E-25 0.885970182040E-26 0.116252738496E-26 0.143200567571E-27
0.165271474141E-28 0.178357297954E-29 0.179607763355E-30 0.168412498693E-31 0.146718118370E-32
0.118486583934E-33 0.884944533749E-35 0.609787527952E-36 0.386703943021E-37 0.225115314440E-38
0.119981015671E-39 0.583876041798E-41 0.258709808800E-42 0.104072423804E-43
kinetic energy-density
0.532960634211E-01 0.540201581055E-01 0.547717708522E-01 0.555512245487E-01 0.563596501917E-01
0.571982694743E-01 0.580684254123E-01 0.589715174006E-01 0.599090148835E-01 0.608824238324E-01
0.618934129977E-01 0.629436521025E-01 0.640349706776E-01 0.651692567265E-01 0.663484925867E-01
0.675747624327E-01 0.688502841827E-01 0.701773760144E-01 0.715584627762E-01 0.729961036549E-01
0.744929889628E-01 0.760519488082E-01 0.776759559714E-01 0.793681460836E-01 0.811318023016E-01
0.829703828817E-01 0.848875688228E-01 0.868871602834E-01 0.889732021576E-01 0.911499641646E-01
0.934219155629E-01 0.957937588015E-01 0.982705170783E-01 0.100857402273E+00 0.103559939206E+00
0.106383951742E+00 0.109335585974E+00 0.112421381084E+00 0.115648050700E+00 0.119022932867E+00
0.122553573261E+00 0.126247993111E+00 0.130114724306E+00 0.134162794918E+00 0.138401433645E+00
0.142840856538E+00 0.147491559924E+00 0.152364665356E+00 0.157471941352E+00 0.162825917936E+00
0.168439723519E+00 0.174327206555E+00 0.180503168584E+00 0.186983118099E+00 0.193783547604E+00
0.200921910235E+00 0.208416380074E+00 0.216286662784E+00 0.224553195040E+00 0.233237905373E+00
0.242363548005E+00 0.251954906755E+00 0.262037780407E+00 0.272639075353E+00 0.283788068989E+00
0.295515408175E+00 0.307853360530E+00 0.320836224258E+00 0.334500537968E+00 0.348884544733E+00
0.364029220189E+00 0.379977551073E+00 0.396775346009E+00 0.414471002676E+00 0.433115822844E+00
0.452764063616E+00 0.473473377950E+00 0.495304515381E+00 0.518322296452E+00 0.542595031468E+00
0.568195285783E+00 0.595199794294E+00 0.623690132812E+00 0.653752282195E+00 0.685477822649E+00
0.718963607109E+00 0.754312264596E+00 0.791632283708E+00 0.831039552777E+00 0.872655690688E+00
0.916610357619E+00 0.963040795606E+00 0.101209214417E+01 0.106391906948E+01 0.111868464893E+01
0.117656179975E+01 0.123773419478E+01 0.130239595167E+01 0.137075394680E+01 0.144302573966E+01
0.151944333360E+01 0.160025213426E+01 0.168571149158E+01 0.177609763183E+01 0.187170216283E+01
0.197283471576E+01 0.207982275516E+01 0.219301433229E+01 0.231277728092E+01 0.243950172003E+01
0.257360102854E+01 0.271551304465E+01 0.286570188868E+01 0.302465897723E+01 0.319290507025E+01
0.337099163829E+01 0.355950294077E+01 0.375905791633E+01 0.397031176698E+01 0.419395852651E+01
0.443073366670E+01 0.468141467875E+01 0.494682609978E+01 0.522784040862E+01 0.552538017204E+01
0.584042454477E+01 0.617400661266E+01 0.652722240157E+01 0.690123027728E+01 0.729725662150E+01
0.771659779177E+01 0.816062639027E+01 0.863079428214E+01 0.912863561864E+01 0.965577410652E+01
0.102139248628E+02 0.108049037276E+02 0.114306263855E+02 0.120931204012E+02 0.127945270686E+02
0.135371081310E+02 0.143232537549E+02 0.151554870911E+02 0.160364725459E+02 0.169690242819E+02
0.179561098211E+02 0.190008636719E+02 0.201065902415E+02 0.212767768854E+02 0.225150993728E+02
0.238254348080E+02 0.252118675235E+02 0.266787030502E+02 0.282304755401E+02 0.298719609273E+02
0.316081865147E+02 0.334444436519E+02 0.353862996992E+02 0.374396100369E+02 0.396105301043E+02
0.419055320043E+02 0.443314116758E+02 0.468953074000E+02 0.496047167691E+02 0.524674999735E+02
0.554919055622E+02 0.586865808389E+02 0.620605842776E+02 0.656234067587E+02 0.693849766270E+02
0.733556889933E+02 0.775464039766E+02 0.819684751413E+02 0.866337579439E+02 0.915546211926E+02
0.967439680145E+02 0.102215241999E+03 0.107982441179E+03 0.114060134165E+03 0.120463460907E+03
0.127208150953E+03 0.134310525563E+03 0.141787503477E+03 0.149656609133E+03 0.157935968461E+03
0.166644312677E+03 0.175800972774E+03 0.185425873194E+03 0.195539522738E+03 0.206162997726E+03
0.217317929599E+03 0.229026476627E+03 0.241311300754E+03 0.254195532264E+03 0.267702731571E+03
0.281856844476E+03 0.296682149228E+03 0.312203197171E+03 0.328444744853E+03 0.345431677994E+03
0.363188927095E+03 0.381741364339E+03 0.401113717849E+03 0.421330428463E+03 0.442415537868E+03
0.464392559928E+03 0.487284283916E+03 0.511112678295E+03 0.535898635278E+03 0.561661841324E+03
0.588420526060E+03 0.616191271969E+03 0.644988751980E+03 0.674825497342E+03 0.705711629182E+03
0.737654563801E+03 0.770658745421E+03 0.804725314393E+03 0.839851797617E+03 0.876031797151E+03
0.913254602920E+03 0.951504903031E+03 0.990762381441E+03 0.103100137523E+04 0.107219052215E+04
0.111429238527E+04 0.115726310329E+04 0.120105204216E+04 0.124560146321E+04 0.129084619182E+04
0.133671332781E+04 0.138312198032E+04 0.142998300095E+04 0.147719881888E+04 0.152466324996E+04
0.157226140670E+04 0.161986964523E+04 0.166735557536E+04 0.171457814304E+04 0.176138780874E+04
0.180762676835E+04 0.185312931493E+04 0.189772226629E+04 0.194122549317E+04 0.198345258295E+04
0.202421158498E+04 0.206330589025E+04 0.210053521680E+04 0.213569672423E+04 0.216858623680E+04
0.219899958250E+04 0.222673404287E+04 0.225158991600E+04 0.227337215726E+04 0.229189212161E+04
0.230696937210E+04 0.231843354677E+04 0.232612626531E+04 0.232990305865E+04 0.232963529504E+04
0.232521208494E+04 0.231654213384E+04 0.230355552014E+04 0.228620536151E+04 0.226446936172E+04
0.223835117396E+04 0.220788158769E+04 0.217311948212E+04 0.213415253485E+04 0.209109764719E+04
0.204410107211E+04 0.199333821359E+04 0.193901308318E+04 0.188135739833E+04 0.182062930567E+04
0.175711173267E+04 0.169111035355E+04 0.162295118560E+04 0.155297781714E+04 0.148154829035E+04
0.140903166297E+04 0.133580428137E+04 0.126224581195E+04 0.118873507853E+04 0.111564580107E+04
0.104334219506E+04 0.972174748032E+03 0.902475983893E+03 0.834556504766E+03 0.768701335460E+03
0.705166689361E+03 0.644177277758E+03 0.585924312738E+03 0.530564394150E+03 0.478219504275E+03
0.428978305330E+03 0.382898750750E+03 0.340011596068E+03 0.300323789374E+03 0.263820298359E+03
0.230463266390E+03 0.200188731504E+03 0.172902844884E+03 0.148480362629E+03 0.126767390509E+03
0.107588271119E+03 0.907544508780E+02 0.760726013744E+02 0.633504173043E+02 0.524001099751E+02
0.430404409329E+02 0.350980932617E+02 0.284087987764E+02 0.228183341938E+02 0.181833597972E+02
0.143720450768E+02 0.112644434062E+02 0.875260470214E+01 0.674043769830E+01 0.514334865154E+01
0.388769190423E+01 0.291007156002E+01 0.215653419861E+01 0.158169104015E+01 0.114780500640E+01
0.823874178507E+00 0.584738413262E+00 0.410230803474E+00 0.284390383978E+00 0.194747360338E+00
0.131687353108E+00 0.878969291989E-01 0.578891462707E-01 0.376050502290E-01 0.240850448629E-01
0.152027565935E-01 0.945336867101E-02 0.578828884747E-02 0.348832617003E-02 0.206816385844E-02
0.120571578106E-02 0.690846449056E-03 0.388841114305E-03 0.214875644809E-03 0.116517048618E-03
0.619632698630E-04 0.322975254523E-04 0.164904968561E-04 0.824250300258E-05 0.403058690875E-05
0.192697284251E-05 0.900091225953E-06 0.410485213766E-06 0.182639887200E-06 0.792242700135E-07
0.334774756086E-07 0.137700616677E-07 0.550875925059E-08 0.214161333720E-08 0.808389152479E-09
0.296007319739E-09 0.105047207107E-09 0.360953101819E-10 0.119969668741E-10 0.385302962808E-11
0.119449504801E-11 0.357061521394E-12 0.102798852317E-12 0.284717186646E-13 0.757698605472E-14
0.193507152727E-14 0.473651008511E-15 0.110970235760E-15 0.248512946528E-16 0.531221554161E-17
0.108232487821E-17 0.209868374867E-18 0.386701980464E-19 0.676018276132E-20 0.111939949940E-20
0.175277888490E-21 0.259079638146E-22 0.360852438739E-23 0.472736203953E-24 0.581405769270E-25
0.669983949651E-26 0.721940611897E-27 0.725924094124E-28 0.679683314428E-29 0.591278526210E-30
0.476829021344E-31 0.355633698090E-32 0.244718059918E-33 0.154979039241E-34 0.900972228932E-36
0.479550951910E-37 0.233056482147E-38 0.103127051176E-39 0.414298756293E-41
mkinetic energy-density pseudized
0.471492645433E-05 0.501183451697E-05 0.532743945583E-05 0.566291864939E-05 0.601952361796E-05
0.639858469247E-05 0.680151597737E-05 0.722982062602E-05 0.768509644821E-05 0.816904187093E-05
0.868346227435E-05 0.923027672696E-05 0.981152514464E-05 0.104293759007E-04 0.110861339152E-04
0.117842492534E-04 0.125263262657E-04 0.133151333036E-04 0.141536130471E-04 0.150448934824E-04
0.159922995707E-04 0.169993656527E-04 0.180698486332E-04 0.192077419964E-04 0.204172907041E-04
0.217030070310E-04 0.230696873988E-04 0.245224302687E-04 0.260666551620E-04 0.277081228773E-04
0.294529569817E-04 0.313076666550E-04 0.332791709724E-04 0.353748247163E-04 0.376024458136E-04
0.399703445008E-04 0.424873543258E-04 0.451628651012E-04 0.480068579342E-04 0.510299424605E-04
0.542433964248E-04 0.576592077520E-04 0.612901192690E-04 0.651496762422E-04 0.692522769081E-04
0.736132261871E-04 0.782487927780E-04 0.831762698495E-04 0.884140395525E-04 0.939816415952E-04
0.998998461365E-04 0.106190731269E-03 0.112877765384E-03 0.119985894716E-03 0.127541636410E-03
0.135573177441E-03 0.144110479769E-03 0.153185392107E-03 0.162831768740E-03 0.173085595810E-03
0.183985125573E-03 0.195571019087E-03 0.207886497910E-03 0.220977505327E-03 0.234892877750E-03
0.249684526895E-03 0.265407633441E-03 0.282120852880E-03 0.299886534331E-03 0.318770953128E-03
0.338844558061E-03 0.360182234184E-03 0.382863582166E-03 0.406973215240E-03 0.432601074848E-03
0.459842766161E-03 0.488799914731E-03 0.519580545592E-03 0.552299486243E-03 0.587078794998E-03
0.624048216315E-03 0.663345664796E-03 0.705117739653E-03 0.749520271587E-03 0.796718904085E-03
0.846889711333E-03 0.900219855030E-03 0.956908282563E-03 0.101716646914E-02 0.108121920665E-02
0.114930544223E-02 0.122167916953E-02 0.129861037627E-02 0.138038605127E-02 0.146731125501E-02
0.155971025757E-02 0.165792774820E-02 0.176233012105E-02 0.187330684189E-02 0.199127190080E-02
0.211666535642E-02 0.224995497737E-02 0.239163798699E-02 0.254224291802E-02 0.270233158393E-02
0.287250117443E-02 0.305338648292E-02 0.324566227410E-02 0.345004580067E-02 0.366729947850E-02
0.389823373014E-02 0.414371000735E-02 0.440464400394E-02 0.468200907076E-02 0.497683984575E-02
0.529023611243E-02 0.562336690121E-02 0.597747484896E-02 0.635388083283E-02 0.675398889580E-02
0.717929148219E-02 0.763137500261E-02 0.811192574922E-02 0.862273618306E-02 0.916571161715E-02
0.974287732003E-02 0.103563860662E-01 0.110085261618E-01 0.117017299747E-01 0.124385830018E-01
0.132218335066E-01 0.140544027621E-01 0.149393959392E-01 0.158801136790E-01 0.168800643933E-01
0.179429773376E-01 0.190728165077E-01 0.202737954080E-01 0.215503927498E-01 0.229073691351E-01
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-0.388997564546E+02 -0.378463502279E+02 -0.368140787795E+02 -0.358042472783E+02 -0.348180513286E+02
-0.338565277807E+02 -0.329205107247E+02 -0.320105952888E+02 -0.311271118239E+02 -0.302701126640E+02
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-0.146775580670E+02 -0.142545591846E+02 -0.138420782802E+02 -0.134399966830E+02
core charge-density (pseudized)
0.902590875362E-08 0.959428773212E-08 0.101984586366E-07 0.108406753540E-07 0.115233337027E-07
0.122489803705E-07 0.130203224152E-07 0.138402373630E-07 0.147117839437E-07 0.156382135010E-07
0.166229821220E-07 0.176697635306E-07 0.187824627917E-07 0.199652308800E-07 0.212224801649E-07
0.225589008713E-07 0.239794785764E-07 0.254895128090E-07 0.270946368193E-07 0.288008385941E-07
0.306144831951E-07 0.325423365043E-07 0.345915904643E-07 0.367698899077E-07 0.390853610773E-07
0.415466419407E-07 0.441629144149E-07 0.469439386195E-07 0.499000892876E-07 0.530423944690E-07
0.563825766708E-07 0.599330965883E-07 0.637071995906E-07 0.677189651329E-07 0.719833592800E-07
0.765162905381E-07 0.813346692020E-07 0.864564704396E-07 0.919008013487E-07 0.976879722367E-07
0.103839572389E-06 0.110378550609E-06 0.117329300827E-06 0.124717753108E-06 0.132571470376E-06
0.140919751247E-06 0.149793739322E-06 0.159226539374E-06 0.169253340842E-06 0.179911549107E-06
0.191240925036E-06 0.203283733308E-06 0.216084900084E-06 0.229692180607E-06 0.244156337349E-06
0.259531329387E-06 0.275874513692E-06 0.293246859104E-06 0.311713173776E-06 0.331342346940E-06
0.352207605900E-06 0.374386789203E-06 0.397962637021E-06 0.423023099809E-06 0.449661666402E-06
0.477977712780E-06 0.508076872782E-06 0.540071432174E-06 0.574080747529E-06 0.610231691481E-06
0.648659126023E-06 0.689506405599E-06 0.732925911887E-06 0.779079622248E-06 0.828139713975E-06
0.880289206591E-06 0.935722644588E-06 0.994646823165E-06 0.105728155965E-05 0.112386051354E-05
0.119463205808E-05 0.126986020688E-05 0.134982559870E-05 0.143482654441E-05 0.152518013975E-05
0.162122344822E-05 0.172331475845E-05 0.183183492073E-05 0.194718876768E-05 0.206980662443E-05
0.220014591382E-05 0.233869286272E-05 0.248596431580E-05 0.264250966344E-05 0.280891289107E-05
0.298579475758E-05 0.317381511082E-05 0.337367534893E-05 0.358612103663E-05 0.381194468626E-05
0.405198871388E-05 0.430714858149E-05 0.457837613712E-05 0.486668316517E-05 0.517314516029E-05
0.549890533884E-05 0.584517890292E-05 0.621325757279E-05 0.660451440471E-05 0.702040891196E-05
0.746249250839E-05 0.793241429445E-05 0.843192720765E-05 0.896289456000E-05 0.952729698709E-05
0.101272398345E-04 0.107649610090E-04 0.114428393246E-04 0.121634033724E-04 0.129293409505E-04
0.137435090863E-04 0.146089446894E-04 0.155288758754E-04 0.165067340024E-04 0.175461664640E-04
0.186510502883E-04 0.198255065920E-04 0.210739159434E-04 0.224009346932E-04 0.238115123314E-04
0.253109099364E-04 0.269047197848E-04 0.285988861941E-04 0.303997276767E-04 0.323139604864E-04
0.343487236460E-04 0.365116055480E-04 0.388106722282E-04 0.412544974161E-04 0.438521944736E-04
0.466134503423E-04 0.495485616224E-04 0.526684729194E-04 0.559848175993E-04 0.595099611034E-04
0.632570469842E-04 0.672400458303E-04 0.714738072646E-04 0.759741152040E-04 0.807577465887E-04
0.858425337948E-04 0.912474309619E-04 0.969925844803E-04 0.103099407897E-03 0.109590661515E-03
0.116490536982E-03 0.123824747177E-03 0.131620621720E-03 0.139907208469E-03 0.148715381359E-03
0.158077954987E-03 0.168029806362E-03 0.178608004265E-03 0.189851946676E-03 0.201803506798E-03
0.214507188170E-03 0.228010289466E-03 0.242363079558E-03 0.257618983474E-03 0.273834779934E-03
0.291070811163E-03 0.309391205741E-03 0.328864115277E-03 0.349561965772E-03 0.371561724540E-03
0.394945183659E-03 0.419799260935E-03 0.446216319448E-03 0.474294506809E-03 0.504138115295E-03
0.535857964143E-03 0.569571805300E-03 0.605404754050E-03 0.643489745988E-03 0.683968021894E-03
0.726989642166E-03 0.772714032531E-03 0.821310562873E-03 0.872959161086E-03 0.927850963995E-03
0.986189007449E-03 0.104818895784E-02 0.111407988737E-02 0.118410509557E-02 0.125852297956E-02
0.133760795586E-02 0.142165143643E-02 0.151096286202E-02 0.160587079577E-02 0.170672408030E-02
0.181389306159E-02 0.192777088303E-02 0.204877485329E-02 0.217734789143E-02 0.231396005331E-02
0.245911014287E-02 0.261332741230E-02 0.277717335516E-02 0.295124359631E-02 0.313616988290E-02
0.333262218028E-02 0.354131087693E-02 0.376298910244E-02 0.399845516203E-02 0.424855509166E-02
0.451418533673E-02 0.479629555774E-02 0.509589156532E-02 0.541403838707E-02 0.575186346751E-02
0.611056000221E-02 0.649139040581E-02 0.689568991301E-02 0.732487030992E-02 0.778042379219E-02
0.826392694412E-02 0.877704483126E-02 0.932153519661E-02 0.989925274778E-02 0.105121535194E-01
0.111622992917E-01 0.118518620415E-01 0.125831283982E-01 0.133585040709E-01 0.141805182082E-01
0.150518276433E-01 0.159752209721E-01 0.169536224000E-01 0.179900952872E-01 0.190878453072E-01
0.202502231240E-01 0.214807264786E-01 0.227830015592E-01 0.241608435147E-01 0.256181959497E-01
0.271591492192E-01 0.287879373204E-01 0.305089331482E-01 0.323266418607E-01 0.342456920639E-01
0.362708244963E-01 0.384068778580E-01 0.406587713894E-01 0.430314837665E-01 0.455300278347E-01
0.481594206602E-01 0.509246483300E-01 0.538306248838E-01 0.568821447151E-01 0.600838277276E-01
0.634400564907E-01 0.669549045946E-01 0.706320553687E-01 0.744747100994E-01 0.784854848671E-01
0.826662951197E-01 0.870182271186E-01 0.915413954382E-01 0.962347857724E-01 0.101096082422E+00
0.106121479994E+00 0.111305479076E+00 0.116640665927E+00 0.122117476624E+00 0.127723946559E+00
0.133445446784E+00 0.139264409421E+00 0.145160045219E+00 0.151108057405E+00 0.157080357175E+00
0.163044787620E+00 0.168964864560E+00 0.174799544581E+00 0.180503032745E+00 0.186024644734E+00
0.191308740729E+00 0.196294751013E+00 0.200917316041E+00 0.205106566464E+00 0.208788571182E+00
0.211885983673E+00 0.214318918470E+00 0.216006090208E+00 0.216866246931E+00 0.216819926626E+00
0.215791560693E+00 0.213711939597E+00 0.210521043245E+00 0.206171221025E+00 0.200630682642E+00
0.193887230214E+00 0.185952123370E+00 0.176863921814E+00 0.166692093548E+00 0.155540112135E+00
0.143547694068E+00 0.130891750263E+00 0.117785548005E+00 0.104475508135E+00 0.912350061146E-01
0.783545179230E-01 0.661274690196E-01 0.548312279692E-01 0.447028604582E-01 0.359095526153E-01
0.285140544083E-01 0.224394101889E-01 0.175060039974E-01 0.135355187004E-01 0.103695748295E-01
0.786915259241E-02 0.591364973679E-02 0.439967122035E-02 0.323962578011E-02 0.236020084696E-02
0.170078110582E-02 0.121186792178E-02 0.853547469063E-03 0.594045343440E-03 0.408395330606E-03
0.277240367980E-03 0.185775023977E-03 0.122831330171E-03 0.801037308999E-04 0.515043214219E-04
0.326363882895E-04 0.203724166853E-04 0.125220017893E-04 0.757527506275E-05 0.450830124638E-05
0.263819758066E-05 0.151727713919E-05 0.857160594086E-06 0.475410296733E-06 0.258729666477E-06
0.138086055255E-06 0.722314598480E-07 0.370096594003E-07 0.185629491372E-07 0.910845670322E-08
0.436940943995E-08 0.204779349784E-08 0.936982057549E-09 0.418258582511E-09 0.182013620751E-09
0.771569651384E-10 0.318357278038E-10 0.127752076485E-10 0.498159414893E-11 0.188598224371E-11
0.692604006569E-12 0.246494308619E-12 0.849349168829E-13 0.283068959473E-13 0.911548328825E-14
0.283327521874E-14 0.849071896079E-15 0.245050914899E-15 0.680327450433E-16 0.181470853401E-16
0.464497982239E-17 0.113944342974E-17 0.267522516728E-18 0.600337610869E-19 0.128584717190E-19
0.262490874124E-20 0.509945321508E-21 0.941350939025E-22 0.164858743656E-22 0.273462724954E-23
0.428925554205E-24 0.635057733179E-25 0.885970182040E-26 0.116252738496E-26 0.143200567571E-27
0.165271474141E-28 0.178357297954E-29 0.179607763355E-30 0.168412498693E-31 0.146718118370E-32
0.118486583934E-33 0.884944533749E-35 0.609787527952E-36 0.386703943021E-37 0.225115314440E-38
0.119981015671E-39 0.583876041798E-41 0.258709808800E-42 0.104072423804E-43
pseudo wavefunction
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0.115290580588E-01 0.938685015773E-02 0.759052970916E-02 0.609490357642E-02 0.485868174326E-02
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0.233865734017E-03 0.167919136410E-03 0.119317250460E-03 0.838768720742E-04
pseudo wavefunction
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ae wavefunction
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0.872425062389E+00 0.820445922934E+00 0.766995533051E+00 0.000000000000E+00 0.000000000000E+00
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
pseudo wavefunction
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ae wavefunction
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0.429579601953E-01 0.118059171558E+00 0.195044136476E+00 0.273657323278E+00 0.353606828776E+00
0.434562296462E+00 0.516152936974E+00 0.597965702852E+00 0.679543681829E+00 0.760384787799E+00
0.839940846454E+00 0.917617192951E+00 0.992772919582E+00 0.106472192651E+01 0.113273492603E+01
0.119604251146E+01 0.125383930488E+01 0.130528904297E+01 0.134953030082E+01 0.138568252418E+01
0.141285230407E+01 0.143014042641E+01 0.143665093649E+01 0.143150382256E+01 0.141385255772E+01
0.138290668774E+01 0.133795851194E+01 0.127841244260E+01 0.120381603250E+01 0.111389237533E+01
0.100857399734E+01 0.888038295929E+00 0.752744246862E+00 0.603469691816E+00 0.441348136363E+00
0.267903636520E+00 0.850820069302E-01 -0.104723760909E+00 -0.298656343845E+00 -0.493388035137E+00
-0.685128991320E+00 -0.869653294976E+00 -0.104234659353E+01 -0.119827918968E+01 -0.133230838331E+01
-0.143921351449E+01 -0.151386645523E+01 -0.155143912414E+01 -0.154764787437E+01 -0.149903219943E+01
-0.140326206051E+01 -0.125946416330E+01 -0.106855276827E+01 -0.833545117843E+00 -0.559835601185E+00
-0.255396679279E+00 0.691310365143E-01 0.400501446278E+00 0.723122145647E+00 0.101955198015E+01
0.127127147949E+01 0.145974625970E+01 0.156778039427E+01 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
pseudo wavefunction
0.752962849295E-08 0.800378380738E-08 0.850779760178E-08 0.904355012253E-08 0.961304001880E-08
0.102183917985E-07 0.108618637541E-07 0.115458563869E-07 0.122729213626E-07 0.130457710301E-07
0.138672885401E-07 0.147405386013E-07 0.156687789125E-07 0.166554723165E-07 0.177042997178E-07
0.188191738147E-07 0.200042536956E-07 0.212639603550E-07 0.226029931855E-07 0.240263475101E-07
0.255393332166E-07 0.271475945667E-07 0.288571312526E-07 0.306743207781E-07 0.326059422513E-07
0.346592016735E-07 0.368417588220E-07 0.391617558251E-07 0.416278475367E-07 0.442492338233E-07
0.470356938851E-07 0.499976227372E-07 0.531460699891E-07 0.564927810653E-07 0.600502410225E-07
0.638317211255E-07 0.678513283562E-07 0.721240580404E-07 0.766658497884E-07 0.814936469585E-07
0.866254598649E-07 0.920804329659E-07 0.978789162834E-07 0.104042541319E-06 0.110594301751E-06
0.117558639216E-06 0.124961534485E-06 0.132830604388E-06 0.141195204841E-06 0.150086540358E-06
0.159537780460E-06 0.169584183418E-06 0.180263227782E-06 0.191614752197E-06 0.203681104026E-06
0.216507297325E-06 0.230141180770E-06 0.244633616158E-06 0.260038668153E-06 0.276413805972E-06
0.293820117774E-06 0.312322538560E-06 0.331990092407E-06 0.352896149967E-06 0.375118702184E-06
0.398740651234E-06 0.423850119798E-06 0.450540779810E-06 0.478912201895E-06 0.509070226828E-06
0.541127360373E-06 0.575203192988E-06 0.611424845963E-06 0.649927445649E-06 0.690854627547E-06
0.734359072149E-06 0.780603074512E-06 0.829759149705E-06 0.882010676382E-06 0.937552580874E-06
0.996592064371E-06 0.105934937589E-05 0.112605863390E-05 0.119696869973E-05 0.127234410594E-05
0.135246604315E-05 0.143763340903E-05 0.152816392333E-05 0.162439531317E-05 0.172668657287E-05
0.183541930323E-05 0.195099913505E-05 0.207385724238E-05 0.220445195092E-05 0.234327044790E-05
0.249083059944E-05 0.264768288247E-05 0.281441243826E-05 0.299164125526E-05 0.318003048940E-05
0.338028293053E-05 0.359314562408E-05 0.381941265791E-05 0.405992812460E-05 0.431558927024E-05
0.458734984155E-05 0.487622364378E-05 0.518328832252E-05 0.550968938383E-05 0.585664446737E-05
0.622544788861E-05 0.661747546718E-05 0.703418965907E-05 0.747714501212E-05 0.794799396496E-05
0.844849301114E-05 0.898050925134E-05 0.954602735817E-05 0.101471569795E-04 0.107861406081E-04
0.114653619462E-04 0.121873547978E-04 0.129548125197E-04 0.137705980684E-04 0.146377546793E-04
0.155595172180E-04 0.165393242470E-04 0.175808308514E-04 0.186879222727E-04 0.198647284003E-04
0.211156391762E-04 0.224453209687E-04 0.238587339778E-04 0.253611507352E-04 0.269581757704E-04
0.286557665137E-04 0.304602555157E-04 0.323783740652E-04 0.344172772940E-04 0.365845708624E-04
0.388883393236E-04 0.413371762741E-04 0.439402164023E-04 0.467071695530E-04 0.496483569374E-04
0.527747496211E-04 0.560980094348E-04 0.596305324595E-04 0.633854952485E-04 0.673769039579E-04
0.716196465687E-04 0.761295483951E-04 0.809234310852E-04 0.860191753340E-04 0.914357875416E-04
0.971934706652E-04 0.103313699528E-03 0.109819300865E-03 0.116734538404E-03 0.124085203297E-03
0.131898710239E-03 0.140204199630E-03 0.149032646162E-03 0.158416974234E-03 0.168392180618E-03
0.178995464840E-03 0.190266367753E-03 0.202246918822E-03 0.214981792657E-03 0.228518475385E-03
0.242907441475E-03 0.258202341662E-03 0.274460202680E-03 0.291741639527E-03 0.310111081060E-03
0.329637009752E-03 0.350392216483E-03 0.372454071322E-03 0.395904811293E-03 0.420831846183E-03
0.447328083516E-03 0.475492273899E-03 0.505429377996E-03 0.537250956496E-03 0.571075584480E-03
0.607029291737E-03 0.645246030610E-03 0.685868173110E-03 0.729047039094E-03 0.774943457442E-03
0.823728362284E-03 0.875583426421E-03 0.930701734274E-03 0.989288496766E-03 0.105156181075E-02
0.111775346571E-02 0.118810980064E-02 0.126289261420E-02 0.134238013136E-02 0.142686803009E-02
0.151667053165E-02 0.161212155843E-02 0.171357596336E-02 0.182141083541E-02 0.193602688552E-02
0.205784991809E-02 0.218733239292E-02 0.232495508329E-02 0.247122883566E-02 0.262669643725E-02
0.279193459784E-02 0.296755605243E-02 0.315421179213E-02 0.335259343050E-02 0.356343571349E-02
0.378751918110E-02 0.402567298965E-02 0.427877790385E-02 0.454776946825E-02 0.483364136824E-02
0.513744899134E-02 0.546031319971E-02 0.580342432570E-02 0.616804640248E-02 0.655552164248E-02
0.696727517690E-02 0.740482006988E-02 0.786976262177E-02 0.836380797603E-02 0.888876604530E-02
0.944655777209E-02 0.100392217403E-01 0.106689211544E-01 0.113379512024E-01 0.120487468209E-01
0.128038908782E-01 0.136061227941E-01 0.144583476126E-01 0.153636455463E-01 0.163252820068E-01
0.173467181406E-01 0.184316218826E-01 0.195838795451E-01 0.208076079520E-01 0.221071671323E-01
0.234871735806E-01 0.249525140910E-01 0.265083601695E-01 0.281601830219E-01 0.299137691148E-01
0.317752362972E-01 0.337510504679E-01 0.358480427632E-01 0.380734272341E-01 0.404348189691E-01
0.429402526108E-01 0.455982011972E-01 0.484175952495E-01 0.514078420045E-01 0.545788446765E-01
0.579410216068E-01 0.615053251372E-01 0.652832600149E-01 0.692869011039E-01 0.735289101437E-01
0.780225512551E-01 0.827817048517E-01 0.878208795613E-01 0.931552217118E-01 0.988005218738E-01
0.104773217883E+00 0.111090393700E+00 0.117769773368E+00 0.124829709273E+00 0.132289163774E+00
0.140167683209E+00 0.148485363148E+00 0.157262803655E+00 0.166521053201E+00 0.176281539742E+00
0.186565987322E+00 0.197396316473E+00 0.208794526482E+00 0.220782557517E+00 0.233382130451E+00
0.246614562097E+00 0.260500553488E+00 0.275059948751E+00 0.290311462075E+00 0.306272370279E+00
0.322958168554E+00 0.340382187069E+00 0.358555166356E+00 0.377484789720E+00 0.397175171392E+00
0.417626299749E+00 0.438833435752E+00 0.460786467785E+00 0.483469225380E+00 0.506858755873E+00
0.530924569993E+00 0.555627864646E+00 0.580920733863E+00 0.606745382008E+00 0.633033356928E+00
0.659704824744E+00 0.686667912503E+00 0.713818149767E+00 0.741038045418E+00 0.768196841351E+00
0.795150490098E+00 0.821741908499E+00 0.847801563955E+00 0.873148453088E+00 0.897591534092E+00
0.920931673039E+00 0.942964159808E+00 0.963481840193E+00 0.982278895622E+00 0.999155279575E+00
0.101392178847E+01 0.102640570305E+01 0.103645688269E+01 0.104395412823E+01 0.104881154845E+01
0.105098457109E+01 0.105047513352E+01 0.104733547291E+01 0.104166981858E+01 0.103363317782E+01
0.102342631441E+01 0.101128596434E+01 0.997469338419E+00 0.982232055080E+00 0.965798862736E+00
0.948326886152E+00 0.929857741443E+00 0.910376757572E+00 0.889931212353E+00 0.868589371780E+00
0.846422629500E+00 0.823505140006E+00 0.799913441552E+00 0.775726064063E+00 0.751023121599E+00
0.725885884629E+00 0.700396329553E+00 0.674636663736E+00 0.648688827638E+00 0.622633975410E+00
0.596551942568E+00 0.570520709480E+00 0.544615874592E+00 0.518910145982E+00 0.493472908167E+00
0.468369779425E+00 0.443662307465E+00 0.419407712761E+00 0.395658725037E+00 0.372463506094E+00
0.349865653606E+00 0.327904275754E+00 0.306614122686E+00 0.286025758063E+00 0.266165752564E+00
0.247056881123E+00 0.228718307061E+00 0.211165738814E+00 0.194411548825E+00 0.178464848872E+00
0.163331521446E+00 0.149014212230E+00 0.135512293732E+00 0.122821814030E+00 0.110935447077E+00
0.998424615846E-01 0.895287243904E-01 0.799767513792E-01 0.711658151612E-01 0.630721141484E-01
0.556690030902E-01 0.489272809379E-01 0.428155284468E-01 0.373004853843E-01 0.323474556362E-01
0.279207278337E-01 0.239839992422E-01 0.205007914009E-01 0.174348472088E-01 0.147505006752E-01
0.124130122356E-01 0.103888642928E-01 0.864601335916E-02 0.715409681607E-02 0.588459379373E-02
0.481094100276E-02 0.390860548031E-02 0.315511714956E-02 0.253006482585E-02
ae wavefunction
0.638386968668E-07 0.677120923069E-07 0.717878254864E-07 0.760781704345E-07 0.805960774996E-07
0.853552144469E-07 0.903700117748E-07 0.956557106347E-07 0.101228411552E-06 0.107105127955E-06
0.113303843049E-06 0.119843568304E-06 0.126744407138E-06 0.134027622119E-06 0.141715704853E-06
0.149832452423E-06 0.158403046418E-06 0.167454137698E-06 0.177013936328E-06 0.187112306659E-06
0.197780868431E-06 0.209053104028E-06 0.220964472287E-06 0.233552529237E-06 0.246857056491E-06
0.260920196865E-06 0.275786599677E-06 0.291503573417E-06 0.308121248787E-06 0.325692751732E-06
0.344274387224E-06 0.363925833616E-06 0.384710350679E-06 0.406694997926E-06 0.429950870889E-06
0.454553345320E-06 0.480582343880E-06 0.508122614695E-06 0.537264028020E-06 0.568101892781E-06
0.600737291226E-06 0.635277435531E-06 0.671836044604E-06 0.710533749651E-06 0.751498517155E-06
0.794866103028E-06 0.840780535919E-06 0.889394628837E-06 0.940870520672E-06 0.995380256982E-06
0.105310639970E-05 0.111424268225E-05 0.117899470102E-05 0.124758064975E-05 0.132023210198E-05
0.139719484232E-05 0.147872975025E-05 0.156511372694E-05 0.165664070624E-05 0.175362270420E-05
0.185639093700E-05 0.196529702456E-05 0.208071426308E-05 0.220303895497E-05 0.233269184824E-05
0.247011967458E-05 0.261579673341E-05 0.277022663574E-05 0.293394411242E-05 0.310751695692E-05
0.329154808381E-05 0.348667771460E-05 0.369358570062E-05 0.391299398865E-05 0.414566924885E-05
0.439242565213E-05 0.465412783683E-05 0.493169404110E-05 0.522609945641E-05 0.553837975898E-05
0.586963489316E-05 0.622103306110E-05 0.659381498077E-05 0.698929841019E-05 0.740888292352E-05
0.785405503309E-05 0.832639358730E-05 0.882757551728E-05 0.935938197384E-05 0.992370477263E-05
0.105225533212E-04 0.111580619139E-04 0.118324975283E-04 0.125482680523E-04 0.133079310966E-04
0.141142032648E-04 0.149699700767E-04 0.158782964416E-04 0.168424378589E-04 0.178658522306E-04
0.189522124528E-04 0.201054197926E-04 0.213296180483E-04 0.226292086446E-04 0.240088666099E-04
0.254735575810E-04 0.270285558175E-04 0.286794633799E-04 0.304322304462E-04 0.322931768992E-04
0.342690152469E-04 0.363668749607E-04 0.385943282865E-04 0.409594176875E-04 0.434706849230E-04
0.461372019614E-04 0.489686037569E-04 0.519751230645E-04 0.551676273669E-04 0.585576580817E-04
0.621574721606E-04 0.659800862364E-04 0.700393234658E-04 0.743498632364E-04 0.789272938922E-04
0.837881687223E-04 0.889500652651E-04 0.944316483456E-04 0.100252736799E-03 0.106434374406E-03
0.112998904964E-03 0.119970052029E-03 0.127373003443E-03 0.135234500932E-03 0.143582935173E-03
0.152448446513E-03 0.161863031854E-03 0.171860657836E-03 0.182477380908E-03 0.193751474554E-03
0.205723564116E-03 0.218436769700E-03 0.231936857569E-03 0.246272400555E-03 0.261494948021E-03
0.277659205853E-03 0.294823227147E-03 0.313048614120E-03 0.332400731946E-03 0.352948935136E-03
0.374766807230E-03 0.397932414479E-03 0.422528574368E-03 0.448643139761E-03 0.476369299556E-03
0.505805896744E-03 0.537057764852E-03 0.570236083761E-03 0.605458755951E-03 0.642850804277E-03
0.682544792464E-03 0.724681269473E-03 0.769409239077E-03 0.816886655942E-03 0.867280949602E-03
0.920769577769E-03 0.977540610565E-03 0.103779334715E-02 0.110173896651E-02 0.116960121399E-02
0.124161712558E-02 0.131803779154E-02 0.139912916150E-02 0.148517289305E-02 0.157646724567E-02
0.167332802255E-02 0.177608956212E-02 0.188510578187E-02 0.200075127676E-02 0.212342247464E-02
0.225353885126E-02 0.239154420737E-02 0.253790801071E-02 0.269312680540E-02 0.285772569175E-02
0.303225987903E-02 0.321731631434E-02 0.341351539026E-02 0.362151273432E-02 0.384200108321E-02
0.407571224473E-02 0.432341915025E-02 0.458593800089E-02 0.486413050992E-02 0.515890624466E-02
0.547122507018E-02 0.580209969771E-02 0.615259834026E-02 0.652384747767E-02 0.691703473341E-02
0.733341186503E-02 0.777429786977E-02 0.824108220741E-02 0.873522814009E-02 0.925827619145E-02
0.981184772374E-02 0.103976486339E-01 0.110174731667E-01 0.116732078442E-01 0.123668355092E-01
0.131004394794E-01 0.138762078089E-01 0.146964376523E-01 0.155635397255E-01 0.164800428556E-01
0.174485986136E-01 0.184719860184E-01 0.195531163028E-01 0.206950377278E-01 0.219009404318E-01
0.231741612984E-01 0.245181888251E-01 0.259366679717E-01 0.274334049681E-01 0.290123720548E-01
0.306777121294E-01 0.324337432704E-01 0.342849631023E-01 0.362360529700E-01 0.382918818800E-01
0.404575101678E-01 0.427381928449E-01 0.451393825758E-01 0.476667322315E-01 0.503260969613E-01
0.531235357235E-01 0.560653122067E-01 0.591578950717E-01 0.624079574436E-01 0.658223755680E-01
0.694082265548E-01 0.731727851169E-01 0.771235192140E-01 0.812680845019E-01 0.856143174905E-01
0.901702272994E-01 0.949439859070E-01 0.999439167776E-01 0.105178481751E+00 0.110656266079E+00
0.116385961478E+00 0.122376347097E+00 0.128636268250E+00 0.135174612816E+00 0.142000285177E+00
0.149122177569E+00 0.156549138750E+00 0.164289939867E+00 0.172353237431E+00 0.180747533304E+00
0.189481131642E+00 0.198562092714E+00 0.207998183570E+00 0.217796825535E+00 0.227965038534E+00
0.238509382275E+00 0.249435894349E+00 0.260750025341E+00 0.272456571067E+00 0.284559602089E+00
0.297062390700E+00 0.309967335573E+00 0.323275884334E+00 0.336988454289E+00 0.351104351589E+00
0.365621689080E+00 0.380537303123E+00 0.395846669607E+00 0.411543819397E+00 0.427621253449E+00
0.444069857809E+00 0.460878818811E+00 0.478035538886E+00 0.495525553656E+00 0.513332451407E+00
0.531437796682E+00 0.549821060761E+00 0.568459563280E+00 0.587328431334E+00 0.606400585394E+00
0.625646765193E+00 0.645035613327E+00 0.664533838483E+00 0.684106481246E+00 0.703717297460E+00
0.723329248088E+00 0.742905030802E+00 0.762407506702E+00 0.781799791497E+00 0.801044757365E+00
0.820103808112E+00 0.838935070494E+00 0.857491490943E+00 0.875719533905E+00 0.893559052110E+00
0.910944428109E+00 0.927806523744E+00 0.944074708906E+00 0.959678421634E+00 0.974548110071E+00
0.988615708695E+00 0.100181488544E+01 0.101408124521E+01 0.102535258551E+01 0.103556923335E+01
0.104467445497E+01 0.105261491119E+01 0.105934113037E+01 0.106480797215E+01 0.106897506132E+01
0.107180717865E+01 0.107327459883E+01 0.107335337157E+01 0.107202554368E+01 0.106927932279E+01
0.106510918252E+01 0.105951591351E+01 0.105250661988E+01 0.104409466686E+01 0.103429958025E+01
0.102314690478E+01 0.101066802113E+01 0.996899930798E+00 0.981885008894E+00 0.965670731487E+00
0.948309382612E+00 0.929857741443E+00 0.910376757572E+00 0.889931212353E+00 0.868589371780E+00
0.846422629500E+00 0.823505140006E+00 0.799913441552E+00 0.775726064063E+00 0.751023121599E+00
0.725885884629E+00 0.700396329553E+00 0.674636663736E+00 0.648688827638E+00 0.622633975410E+00
0.596551942568E+00 0.570520709480E+00 0.544615874592E+00 0.518910145982E+00 0.493472908167E+00
0.468369779425E+00 0.443662307465E+00 0.419407712761E+00 0.395658725037E+00 0.372463506094E+00
0.349865653606E+00 0.327904275754E+00 0.306614122686E+00 0.286025758063E+00 0.266165752564E+00
0.247056881123E+00 0.228718307061E+00 0.211165738814E+00 0.194411548825E+00 0.178464848872E+00
0.163331521446E+00 0.149014212230E+00 0.135512293732E+00 0.122821814030E+00 0.110935447077E+00
0.998424615846E-01 0.895287243904E-01 0.799767513792E-01 0.711658151612E-01 0.630721141484E-01
0.556690030902E-01 0.489272809379E-01 0.428155284468E-01 0.373004853843E-01 0.323474556362E-01
0.279207278337E-01 0.239839992422E-01 0.205007914009E-01 0.174348472088E-01 0.147505006752E-01
0.124130122356E-01 0.103888642928E-01 0.864601335916E-02 0.715409681607E-02 0.588459379373E-02
0.481094100276E-02 0.390860548031E-02 0.315511714956E-02 0.253006482585E-02
pseudo wavefunction
0.958158777400E-08 0.101849589453E-07 0.108263255697E-07 0.115080802947E-07 0.122327664371E-07
0.130030874718E-07 0.138219171162E-07 0.146923100516E-07 0.156175133185E-07 0.166009784297E-07
0.176463742466E-07 0.187576006656E-07 0.199388031676E-07 0.211943882821E-07 0.225290400264E-07
0.239477373795E-07 0.254557728562E-07 0.270587722515E-07 0.287627156272E-07 0.305739596216E-07
0.324992611625E-07 0.345458026746E-07 0.367212188738E-07 0.390336252490E-07 0.414916483368E-07
0.441044579037E-07 0.468818011542E-07 0.498340390930E-07 0.529721851773E-07 0.563079464029E-07
0.598537669779E-07 0.636228747462E-07 0.676293305345E-07 0.718880806070E-07 0.764150124228E-07
0.812270139051E-07 0.863420364423E-07 0.917791618561E-07 0.975586735874E-07 0.103702132364E-06
0.110232456636E-06 0.117174008070E-06 0.124552682434E-06 0.132396006204E-06 0.140733239250E-06
0.149595483992E-06 0.159015801430E-06 0.169029334476E-06 0.179673439061E-06 0.190987823491E-06
0.203014696577E-06 0.215798925102E-06 0.229388201196E-06 0.243833220251E-06 0.259187870046E-06
0.275509431778E-06 0.292858793745E-06 0.311300678501E-06 0.330903884299E-06 0.351741541751E-06
0.373891386638E-06 0.397436049914E-06 0.422463365956E-06 0.449066700239E-06 0.477345297636E-06
0.507404652656E-06 0.539356902992E-06 0.573321247860E-06 0.609424392668E-06 0.647801021701E-06
0.688594300561E-06 0.731956410250E-06 0.778049114889E-06 0.827044365179E-06 0.879124939872E-06
0.934485127626E-06 0.993331451809E-06 0.105588344094E-05 0.112237444762E-05 0.119305251911E-05
0.126818132262E-05 0.134804112897E-05 0.143292985809E-05 0.152316419046E-05 0.161908074849E-05
0.172103735226E-05 0.182941435437E-05 0.194461605890E-05 0.206707222958E-05 0.219723969310E-05
0.233560404326E-05 0.248268145246E-05 0.263902059731E-05 0.280520470544E-05 0.298185373121E-05
0.316962666842E-05 0.336922400871E-05 0.358139035468E-05 0.380691719762E-05 0.404664587011E-05
0.430147068458E-05 0.457234226949E-05 0.486027111558E-05 0.516633134544E-05 0.549166472041E-05
0.583748489988E-05 0.620508196866E-05 0.659582724953E-05 0.701117841883E-05 0.745268494408E-05
0.792199386411E-05 0.842085593308E-05 0.895113215135E-05 0.951480070767E-05 0.101139643584E-04
0.107508582715E-04 0.114278583642E-04 0.121474901659E-04 0.129124382390E-04 0.137255561929E-04
0.145898773288E-04 0.155086259539E-04 0.164852294094E-04 0.175233308543E-04 0.186268028550E-04
0.197997618305E-04 0.210465834069E-04 0.223719187382E-04 0.237807118555E-04 0.252782181081E-04
0.268700237651E-04 0.285620668521E-04 0.303606592989E-04 0.322725104815E-04 0.343047522469E-04
0.364649655124E-04 0.387612085400E-04 0.412020469904E-04 0.437965858691E-04 0.465545034829E-04
0.494860875345E-04 0.526022734890E-04 0.559146853545E-04 0.594356790305E-04 0.631783883842E-04
0.671567742262E-04 0.713856763697E-04 0.758808689644E-04 0.806591193141E-04 0.857382503941E-04
0.911372073038E-04 0.968761278996E-04 0.102976417872E-03 0.109460830549E-03 0.116353551712E-03
0.123680289758E-03 0.131468371529E-03 0.139746844162E-03 0.148546583356E-03 0.157900408443E-03
0.167843204692E-03 0.178412053311E-03 0.189646369613E-03 0.201588049879E-03 0.214281627441E-03
0.227774438589E-03 0.242116798892E-03 0.257362190605E-03 0.273567461852E-03 0.290793038317E-03
0.309103148236E-03 0.328566061517E-03 0.349254343876E-03 0.371245126921E-03 0.394620395199E-03
0.419467291249E-03 0.445878439794E-03 0.473952292273E-03 0.503793492973E-03 0.535513268118E-03
0.569229839347E-03 0.605068863093E-03 0.643163897490E-03 0.683656898511E-03 0.726698747163E-03
0.772449809671E-03 0.821080532693E-03 0.872772075754E-03 0.927716983186E-03 0.986119898055E-03
0.104819832064E-02 0.111418341423E-02 0.118432086119E-02 0.125887177236E-02 0.133811365305E-02
0.142234142922E-02 0.151186853739E-02 0.160702808232E-02 0.170817406657E-02 0.181568269624E-02
0.192995376766E-02 0.205141213998E-02 0.218050929865E-02 0.231772501561E-02 0.246356911173E-02
0.261858332793E-02 0.278334331131E-02 0.295846072325E-02 0.314458547679E-02 0.334240811090E-02
0.355266230988E-02 0.377612757624E-02 0.401363206630E-02 0.426605559787E-02 0.453433284006E-02
0.481945669577E-02 0.512248188788E-02 0.544452876081E-02 0.578678730968E-02 0.615052144980E-02
0.653707353995E-02 0.694786917357E-02 0.738442225228E-02 0.784834035741E-02 0.834133043512E-02
0.886520481200E-02 0.942188755830E-02 0.100134212166E-01 0.106419739144E-01 0.113098468802E-01
0.120194823816E-01 0.127734721068E-01 0.135745660095E-01 0.144256816373E-01 0.153299139672E-01
0.162905457665E-01 0.173110585028E-01 0.183951438236E-01 0.195467156258E-01 0.207699227368E-01
0.220691622251E-01 0.234490933601E-01 0.249146522373E-01 0.264710670838E-01 0.281238742568E-01
0.298789349442E-01 0.317424525744E-01 0.337209909347E-01 0.358214929965E-01 0.380513004375E-01
0.404181738416E-01 0.429303135543E-01 0.455963811556E-01 0.484255215048E-01 0.514273852971E-01
0.546121520569E-01 0.579905534755E-01 0.615738969798E-01 0.653740893991E-01 0.694036605664E-01
0.736757866669E-01 0.782043131094E-01 0.830037766604E-01 0.880894265397E-01 0.934772441280E-01
0.991839608863E-01 0.105227074026E+00 0.111624859404E+00 0.118396381052E+00 0.125561496655E+00
0.133140858216E+00 0.141155907054E+00 0.149628862162E+00 0.158582700839E+00 0.168041130405E+00
0.178028549645E+00 0.188569998512E+00 0.199691094439E+00 0.211417953481E+00 0.223777094306E+00
0.236795322905E+00 0.250499595700E+00 0.264916858566E+00 0.280073859074E+00 0.295996929151E+00
0.312711735149E+00 0.330242992210E+00 0.348614139737E+00 0.367846974687E+00 0.387961239445E+00
0.408974161109E+00 0.430899939191E+00 0.453749179027E+00 0.477528268664E+00 0.502238697550E+00
0.527876316240E+00 0.554430537351E+00 0.581883479402E+00 0.610209056835E+00 0.639372021626E+00
0.669326964368E+00 0.700017285711E+00 0.731374152539E+00 0.763315457317E+00 0.795744803662E+00
0.828550546410E+00 0.861604920191E+00 0.894763296766E+00 0.927863617987E+00 0.960726058049E+00
0.993152975392E+00 0.102492922091E+01 0.105582287447E+01 0.108558648539E+01 0.111395889416E+01
0.114066771028E+01 0.116543251490E+01 0.118796884403E+01 0.120799298810E+01 0.122522761400E+01
0.123940817511E+01 0.125029002088E+01 0.125765604937E+01 0.126132466186E+01 0.126115767847E+01
0.125706775818E+01 0.124902473872E+01 0.123706017674E+01 0.122126923481E+01 0.120180894211E+01
0.117889176815E+01 0.115277341657E+01 0.112373379986E+01 0.109205033064E+01 0.105796300346E+01
0.102163128632E+01 0.983084286133E+00 0.942262749945E+00 0.899181029063E+00 0.853868167251E+00
0.806353708341E+00 0.756666895572E+00 0.704835809315E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
ae wavefunction
0.822366818564E-07 0.872263719942E-07 0.924767126384E-07 0.980035151397E-07 0.103823462080E-06
0.109954160215E-06 0.116414198849E-06 0.123223211567E-06 0.130401938995E-06 0.137972297758E-06
0.145957453741E-06 0.154381897438E-06 0.163271525985E-06 0.172653729729E-06 0.182557482260E-06
0.193013438876E-06 0.204054038393E-06 0.215713612333E-06 0.228028500780E-06 0.241037174863E-06
0.254780366997E-06 0.269301209044E-06 0.284645378928E-06 0.300861256164E-06 0.318000087257E-06
0.336116160405E-06 0.355266992669E-06 0.375513526648E-06 0.396920340499E-06 0.419555870844E-06
0.443492649508E-06 0.468807553898E-06 0.495582074987E-06 0.523902598559E-06 0.553860709581E-06
0.585553506786E-06 0.619083946215E-06 0.654561200051E-06 0.692101038788E-06 0.731826238990E-06
0.773867014395E-06 0.818361475288E-06 0.865456113897E-06 0.915306326853E-06 0.968076960053E-06
0.102394289371E-05 0.108308966495E-05 0.114571412686E-05 0.121202514610E-05 0.128224435107E-05
0.135660691731E-05 0.143536241143E-05 0.151877568187E-05 0.160712780493E-05 0.170071709270E-05
0.179986016394E-05 0.190489308254E-05 0.201617255148E-05 0.213407721515E-05 0.225900901139E-05
0.239139461157E-05 0.253168697104E-05 0.268036696847E-05 0.283794511906E-05 0.300496342870E-05
0.318199737537E-05 0.336965794968E-05 0.356859390134E-05 0.377949406849E-05 0.400308988041E-05
0.424015800922E-05 0.449152318574E-05 0.475806119173E-05 0.504070203613E-05 0.534043334039E-05
0.565830391621E-05 0.599542758724E-05 0.635298722418E-05 0.673223906476E-05 0.713451726294E-05
0.756123876260E-05 0.801390843705E-05 0.849412457416E-05 0.900358470450E-05 0.954409175384E-05
0.101175606413E-04 0.107260252331E-04 0.113716457449E-04 0.120567166480E-04 0.127836749715E-04
0.135551092261E-04 0.143737688010E-04 0.152425740071E-04 0.161646266758E-04 0.171432215105E-04
0.181818580287E-04 0.192842533448E-04 0.204543556620E-04 0.216963587010E-04 0.230147169163E-04
0.244141617171E-04 0.258997186987E-04 0.274767258842E-04 0.291508531697E-04 0.309281229065E-04
0.328149318056E-04 0.348180741451E-04 0.369447664742E-04 0.392026737851E-04 0.415999373221E-04
0.441452041072E-04 0.468476582922E-04 0.497170544088E-04 0.527637527200E-04 0.559987566790E-04
0.594337527516E-04 0.630811526383E-04 0.669541381233E-04 0.710667086429E-04 0.754337317922E-04
0.800709969129E-04 0.849952719626E-04 0.902243638576E-04 0.957771825051E-04 0.101673808723E-03
0.107935566365E-03 0.114585098716E-03 0.121646449692E-03 0.129145149798E-03 0.137108307505E-03
0.145564705950E-03 0.154544905667E-03 0.164081353470E-03 0.174208497868E-03 0.184962911536E-03
0.196383421054E-03 0.208511244599E-03 0.221390137740E-03 0.235066548117E-03 0.249589779325E-03
0.265012164597E-03 0.281389250886E-03 0.298779993890E-03 0.317246964690E-03 0.336856568691E-03
0.357679277479E-03 0.379789874467E-03 0.403267714983E-03 0.428197001729E-03 0.454667076400E-03
0.482772728439E-03 0.512614521830E-03 0.544299140993E-03 0.577939756809E-03 0.613656413909E-03
0.651576440387E-03 0.691834881187E-03 0.734574956447E-03 0.779948546162E-03 0.828116702569E-03
0.879250191809E-03 0.933530066328E-03 0.991148269746E-03 0.105230827588E-02 0.111722576368E-02
0.118612932996E-02 0.125926124197E-02 0.133687823161E-02 0.141925233381E-02 0.150667177078E-02
0.159944188495E-02 0.169788612259E-02 0.180234707088E-02 0.191318755085E-02 0.203079176889E-02
0.215556652980E-02 0.228794251395E-02 0.242837562169E-02 0.257734838816E-02 0.273537147142E-02
0.290298521737E-02 0.308076130462E-02 0.326930447286E-02 0.346925433810E-02 0.368128729849E-02
0.390611853411E-02 0.414450410478E-02 0.439724314916E-02 0.466518018933E-02 0.494920754434E-02
0.525026785667E-02 0.556935673532E-02 0.590752551932E-02 0.626588416523E-02 0.664560426250E-02
0.704792217992E-02 0.747414234673E-02 0.792564067158E-02 0.840386810224E-02 0.891035432901E-02
0.944671163421E-02 0.100146388897E-01 0.106159257049E-01 0.112524567253E-01 0.119262160842E-01
0.126392920053E-01 0.133938815588E-01 0.141922955669E-01 0.150369636590E-01 0.159304394723E-01
0.168754059941E-01 0.178746810422E-01 0.189312228750E-01 0.200481359252E-01 0.212286766478E-01
0.224762594715E-01 0.237944628413E-01 0.251870353380E-01 0.266579018583E-01 0.282111698370E-01
0.298511354896E-01 0.315822900539E-01 0.334093260011E-01 0.353371431909E-01 0.373708549348E-01
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pseudo wavefunction
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ae wavefunction
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0.964311826957E+00 0.109051730446E+01 0.120583994738E+01 0.130749694701E+01 0.139259818466E+01
0.145820299320E+01 0.150139208605E+01 0.151935599716E+01 0.150950095537E+01 0.146957250699E+01
0.139779631713E+01 0.129303438612E+01 0.115495340200E+01 0.984200031756E+00 0.782575690560E+00
0.553200698788E+00 0.300654851215E+00 0.310784186212E-01 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
pseudo wavefunction
0.282418425819E-12 0.309510743515E-12 0.339202019387E-12 0.371741570741E-12 0.407402631815E-12
0.446484648131E-12 0.489315790931E-12 0.536255712831E-12 0.587698567816E-12 0.644076320949E-12
0.705862375575E-12 0.773575548485E-12 0.847784426412E-12 0.929112140451E-12 0.101824159848E-11
0.111592121953E-11 0.122297121826E-11 0.134029049226E-11 0.146886417013E-11 0.160977188355E-11
0.176419683296E-11 0.193343572288E-11 0.211890965029E-11 0.232217603762E-11 0.254494171035E-11
0.278907722925E-11 0.305663259743E-11 0.334985447418E-11 0.367120504017E-11 0.402338267236E-11
0.440934460218E-11 0.483233174743E-11 0.529589592618E-11 0.580392968137E-11 0.636069896644E-11
0.697087896647E-11 0.763959335568E-11 0.837245732082E-11 0.917562471186E-11 0.100558397158E-10
0.110204934873E-10 0.120776862126E-10 0.132362951262E-10 0.145060490531E-10 0.158976101014E-10
0.174226631923E-10 0.190940141778E-10 0.209256973716E-10 0.229330933945E-10 0.251330583261E-10
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0.688422452331E-10 0.754462614198E-10 0.826837988916E-10 0.906156311496E-10 0.993083616773E-10
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0.663061213027E-07 0.726668062565E-07 0.796376629392E-07 0.872772238041E-07 0.956496361170E-07
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0.646558901697E-05 0.708574423001E-05 0.776537642632E-05 0.851018885296E-05 0.932643147824E-05
0.102209533742E-04 0.112012601138E-04 0.122755766614E-04 0.134529162826E-04 0.147431560470E-04
0.161571195553E-04 0.177066675791E-04 0.194047973695E-04 0.212657514615E-04 0.233051368798E-04
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0.131279550917E+00 0.142479697215E+00 0.154545142877E+00 0.167529005135E+00 0.181485563370E+00
0.196469929711E+00 0.212537656203E+00 0.229744274555E+00 0.248144765438E+00 0.267792955800E+00
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0.414569249975E+00 0.444204376706E+00 0.475383298722E+00 0.508113202799E+00 0.542391951786E+00
0.578207567582E+00 0.615537933244E+00 0.654350767691E+00 0.694603923388E+00 0.736246048606E+00
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0.101157089683E+01 0.106102778896E+01 0.111131557868E+01 0.116236811281E+01 0.121411726145E+01
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0.153232048025E+01 0.158403743826E+01 0.163393604352E+01 0.168142110721E+01 0.172585760476E+01
0.176654485514E+01 0.180271490904E+01 0.183353203596E+01 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
ae wavefunction
0.113269517645E-11 0.124427455603E-11 0.136451099460E-11 0.149423927569E-11 0.163436227408E-11
0.178585746000E-11 0.194978403226E-11 0.212729067663E-11 0.231962390213E-11 0.252813719975E-11
0.275430102150E-11 0.299971355962E-11 0.326611257286E-11 0.355538826255E-11 0.386959723562E-11
0.421097785358E-11 0.458196686966E-11 0.498521762516E-11 0.542361990892E-11 0.590032161325E-11
0.641875238467E-11 0.698264944322E-11 0.759608577411E-11 0.826350091003E-11 0.898973456806E-11
0.978006334142E-11 0.106402408827E-10 0.115765416844E-10 0.125958089846E-10 0.137055071116E-10
0.149137786935E-10 0.162295071096E-10 0.176623849015E-10 0.192229883003E-10 0.209228591303E-10
0.227745936928E-10 0.247919406411E-10 0.269899075715E-10 0.293848776015E-10 0.319947370498E-10
0.348390148481E-10 0.379390351695E-10 0.413180840968E-10 0.450015925808E-10 0.490173355859E-10
0.533956505322E-10 0.581696763204E-10 0.633756147109E-10 0.690530158509E-10 0.752450915729E-10
0.819990569750E-10 0.893665054158E-10 0.974038180732E-10 0.106172612064E-09 0.115740231181E-09
0.126180283024E-09 0.137573226813E-09 0.150007014566E-09 0.163577797715E-09 0.178390695977E-09
0.194560639036E-09 0.212213291413E-09 0.231486063615E-09 0.252529213939E-09 0.275507060305E-09
0.300599309427E-09 0.328002499645E-09 0.357931595227E-09 0.390621721099E-09 0.426330066887E-09
0.465337970750E-09 0.507953200107E-09 0.554512449205E-09 0.605384072752E-09 0.660971081719E-09
0.721714419174E-09 0.788096552119E-09 0.860645398019E-09 0.939938633325E-09 0.102660840030E-08
0.112134647237E-08 0.122490989994E-08 0.133812719971E-08 0.146190513336E-08 0.159723611840E-08
0.174520636346E-08 0.190700475965E-08 0.208393262250E-08 0.227741437581E-08 0.248900921782E-08
0.272042393492E-08 0.297352690515E-08 0.325036345689E-08 0.355317266274E-08 0.388440577008E-08
0.424674633764E-08 0.464313233098E-08 0.507678028319E-08 0.555121180256E-08 0.607028255190E-08
0.663821401611E-08 0.725962829665E-08 0.793958618756E-08 0.868362891730E-08 0.949782382602E-08
0.103888144190E-07 0.113638751538E-07 0.124309714814E-07 0.135988255651E-07 0.148769882679E-07
0.162759179912E-07 0.178070670212E-07 0.194829760680E-07 0.213173778377E-07 0.233253104108E-07
0.255232414491E-07 0.279292041836E-07 0.305629463626E-07 0.334460933395E-07 0.366023266866E-07
0.400575797819E-07 0.438402519887E-07 0.479814431923E-07 0.525152106273E-07 0.574788500861E-07
0.629132039172E-07 0.688629981369E-07 0.753772117425E-07 0.825094808729E-07 0.903185415855E-07
0.988687143845E-07 0.108230434940E-06 0.118480835083E-06 0.129704378827E-06 0.141993558832E-06
0.155449658718E-06 0.170183587842E-06 0.186316794897E-06 0.203982268240E-06 0.223325630852E-06
0.244506338913E-06 0.267698993825E-06 0.293094778299E-06 0.320903028205E-06 0.351352953067E-06
0.384695518962E-06 0.421205509378E-06 0.461183780494E-06 0.504959729353E-06 0.552893994731E-06
0.605381412710E-06 0.662854250649E-06 0.725785745781E-06 0.794693976873E-06 0.870146100146E-06
0.952762983437E-06 0.104322427592E-05 0.114227395389E-05 0.125072638717E-05 0.136947297443E-05
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pseudo wavefunction
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ae wavefunction
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
End of Dataset
PAW_PBE O_GW_new 19Mar2012
6.00000000000000
parameters from PSCTR are:
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O_GW_new 19Mar2012
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.800 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.600 outmost cutoff radius
RWIGS = 1.600; RWIGS = 0.847 wigner-seitz radius (au A)
ENMAX = 434.431; ENMIN = 325.824 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 1139.609
DEXC = 0.000
RMAX = 1.629 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.652 radius for radial grids
RDEPT = 1.200 core radius for aug-charge
Atomic configuration
5 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
4 3 2.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615316 23 1.150
0 -25.3221142 23 1.150
0 244.9048680 23 1.300
1 -9.0304908 23 1.500
1 -6.9258396 23 1.500
1 122.4524340 23 1.500
2 13.6058260 23 1.500
2 190.4815640 23 1.600
3 54.4233040 23 1.400
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050
166. 163. 162. 159. 157. 154. 151. 149.
145. 142. 140. 136. 133. 129. 125. 122.
118. 114. 111. 105. 102. 98.0 92.7 89.2
85.9 80.9 76.1 73.0 68.4 64.0 59.8 55.8
51.9 48.2 44.7 41.4 37.2 34.3 30.7 28.1
25.0 22.1 19.5 17.1 15.0 13.0 11.3 9.39
8.06 6.60 5.37 4.52 3.62 2.86 2.14 1.65
1.26 0.899 0.628 0.430 0.289 0.191 0.125 0.764E-01
0.519E-01 0.357E-01 0.277E-01 0.239E-01 0.217E-01 0.202E-01 0.182E-01 0.158E-01
0.131E-01 0.104E-01 0.771E-02 0.584E-02 0.434E-02 0.343E-02 0.291E-02 0.270E-02
0.256E-02 0.239E-02 0.213E-02 0.177E-02 0.138E-02 0.103E-02 0.770E-03 0.608E-03
0.545E-03 0.535E-03 0.530E-03 0.502E-03 0.435E-03 0.353E-03 0.270E-03 0.210E-03
0.176E-03 0.163E-03 0.156E-03 0.145E-03
END of PSCTR-controll parameters
local part
117.163011291893
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0.80258017E-01 0.80070183E-01 0.79880417E-01 0.79688953E-01 0.79496041E-01
gradient corrections used for XC
5
core charge-density (partial)
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kinetic energy density (partial)
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0.57372194E-05 0.37705437E-05 0.18238758E-05 -0.98170855E-07 -0.19911144E-05
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0.16963699E-04 0.16470532E-04 0.15942274E-04 0.15380724E-04 0.14787735E-04
0.14165218E-04 0.13515130E-04 0.12839472E-04 0.12140282E-04 0.11419629E-04
0.10679609E-04 0.99223385E-05 0.91499485E-05 0.83645802E-05 0.75683787E-05
0.67634877E-05 0.59520444E-05 0.51361744E-05 0.43179860E-05 0.34995658E-05
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0.20201107E-05 0.25116692E-05 0.29909556E-05 0.34569168E-05 0.39085456E-05
0.43448829E-05 0.47650194E-05 0.51680973E-05 0.55533115E-05 0.59199115E-05
0.62672022E-05 0.65945451E-05 0.69013591E-05 0.71871214E-05 0.74513680E-05
Kinetic energy density valence
0.19242985E+03 0.19221555E+03 0.19157472E+03 0.19051346E+03 0.18904178E+03
0.18717337E+03 0.18492526E+03 0.18231746E+03 0.17937251E+03 0.17611505E+03
0.17257135E+03 0.16876880E+03 0.16473555E+03 0.16050000E+03 0.15609050E+03
0.15153497E+03 0.14686062E+03 0.14209369E+03 0.13725929E+03 0.13238119E+03
0.12748176E+03 0.12258181E+03 0.11770063E+03 0.11285590E+03 0.10806371E+03
0.10333856E+03 0.98693463E+02 0.94139894E+02 0.89687919E+02 0.85346236E+02
0.81122245E+02 0.77022128E+02 0.73050923E+02 0.69212604E+02 0.65510156E+02
0.61945659E+02 0.58520355E+02 0.55234729E+02 0.52088576E+02 0.49081072E+02
0.46210837E+02 0.43475998E+02 0.40874247E+02 0.38402898E+02 0.36058934E+02
0.33839059E+02 0.31739743E+02 0.29757259E+02 0.27887724E+02 0.26127135E+02
0.24471398E+02 0.22916359E+02 0.21457828E+02 0.20091605E+02 0.18813501E+02
0.17619355E+02 0.16505051E+02 0.15466536E+02 0.14499829E+02 0.13601033E+02
0.12766348E+02 0.11992073E+02 0.11274618E+02 0.10610508E+02 0.99963870E+01
0.94290211E+01 0.89053020E+01 0.84222481E+01 0.79770056E+01 0.75668489E+01
0.71891800E+01 0.68415277E+01 0.65215462E+01 0.62270138E+01 0.59558300E+01
0.57060137E+01 0.54757000E+01 0.52631379E+01 0.50666862E+01 0.48848109E+01
0.47160816E+01 0.45591677E+01 0.44128348E+01 0.42759412E+01 0.41474338E+01
0.40263444E+01 0.39117861E+01 0.38029491E+01 0.36990973E+01 0.35995643E+01
0.35037497E+01 0.34111156E+01 0.33211828E+01 0.32335273E+01 0.31477770E+01
0.30636081E+01 0.29807420E+01 0.28989419E+01 0.28180100E+01 0.27377840E+01
0.26581348E+01 0.25789631E+01 0.25001973E+01 0.24217903E+01 0.23437176E+01
0.22659745E+01 0.21885741E+01 0.21115449E+01 0.20349293E+01 0.19587810E+01
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0.59321695E-05 0.50807056E-05 0.42211485E-05 0.33561741E-05 0.24884062E-05
0.16204180E-05 0.75473481E-06 -0.10616343E-06 -0.95983966E-06 -0.18038967E-05
atomic pseudo charge-density
0.60000000E+01 0.59925228E+01 0.59701791E+01 0.59332305E+01 0.58821039E+01
0.58173791E+01 0.57397723E+01 0.56501161E+01 0.55493379E+01 0.54384371E+01
0.53184626E+01 0.51904905E+01 0.50556040E+01 0.49148756E+01 0.47693508E+01
0.46200356E+01 0.44678858E+01 0.43137994E+01 0.41586108E+01 0.40030876E+01
0.38479291E+01 0.36937661E+01 0.35411619E+01 0.33906148E+01 0.32425610E+01
0.30973776E+01 0.29553865E+01 0.28168586E+01 0.26820173E+01 0.25510431E+01
0.24240768E+01 0.23012239E+01 0.21825577E+01 0.20681231E+01 0.19579393E+01
0.18520032E+01 0.17502919E+01 0.16527650E+01 0.15593676E+01 0.14700316E+01
0.13846780E+01 0.13032189E+01 0.12255584E+01 0.11515946E+01 0.10812207E+01
0.10143260E+01 0.95079701E+00 0.89051844E+00 0.83337386E+00 0.77924648E+00
0.72801970E+00 0.67957773E+00 0.63380599E+00 0.59059153E+00 0.54982338E+00
0.51139283E+00 0.47519365E+00 0.44112232E+00 0.40907815E+00 0.37896345E+00
0.35068357E+00 0.32414702E+00 0.29926545E+00 0.27595373E+00 0.25412990E+00
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0.15024025E+00 0.13679959E+00 0.12430215E+00 0.11269282E+00 0.10191912E+00
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0.39424708E-07 0.44331647E-07 0.48875383E-07 0.53032379E-07 0.56781957E-07
0.60106385E-07 0.62990952E-07 0.65424012E-07 0.67397018E-07 0.68904524E-07
0.69944178E-07 0.70516687E-07 0.70625768E-07 0.70278074E-07 0.69483110E-07
0.68253123E-07 0.66602987E-07 0.64550059E-07 0.62114032E-07 0.59316772E-07
0.56182140E-07 0.52735808E-07 0.49005063E-07 0.45018609E-07 0.40806352E-07
0.36399196E-07 0.31828817E-07 0.27127455E-07 0.22327688E-07 0.17462221E-07
0.12563668E-07 0.76643448E-08 0.27960602E-08 -0.20100800E-08 -0.67238652E-08
-0.11316162E-07 -0.15759086E-07 -0.20026167E-07 -0.24092492E-07 -0.27934851E-07
23.6215748572365 T
Non local Part
0 3 0.862133942549696
14.4056858260941 14.8830085629423 2.76192304539196
14.8830085629423 15.3761615506821 2.91030775024442
2.76192304539196 2.91030775024442 -49.2626903897714
Reciprocal Space Part
-0.11646444E+03 -0.11552147E+03 -0.11271293E+03 -0.10809941E+03 -0.10178039E+03
-0.93891889E+02 -0.84603341E+02 -0.74113700E+02 -0.62646840E+02 -0.50446395E+02
-0.37770146E+02 -0.24884079E+02 -0.12056258E+02 0.44934429E+00 0.12378924E+02
0.23494678E+02 0.33580271E+02 0.42445800E+02 0.49932148E+02 0.55914622E+02
0.60305798E+02 0.63057507E+02 0.64161906E+02 0.63651629E+02 0.61598998E+02
0.58114321E+02 0.53343317E+02 0.47463723E+02 0.40681165E+02 0.33224388E+02
0.25339953E+02 0.17286520E+02 0.93288522E+01 0.17316765E+01 -0.52464624E+01
-0.11359214E+02 -0.16378164E+02 -0.20098176E+02 -0.22342220E+02 -0.22965567E+02
-0.21859268E+02 -0.18952847E+02 -0.14216123E+02 -0.76601537E+01 0.66273332E+00
0.10659822E+02 0.22199772E+02 0.35115225E+02 0.49206197E+02 0.64244176E+02
0.79976826E+02 0.96133204E+02 0.11242936E+03 0.12857422E+03 0.14427555E+03
0.15924602E+03 0.17320905E+03 0.18590445E+03 0.19709367E+03 0.20656461E+03
0.21413578E+03 0.21965985E+03 0.22302646E+03 0.22416420E+03 0.22304183E+03
0.21966861E+03 0.21409385E+03 0.20640556E+03 0.19672844E+03 0.18522103E+03
0.17207227E+03 0.15749754E+03 0.14173407E+03 0.12503614E+03 0.10766993E+03
0.89908219E+02 0.72025085E+02 0.54290632E+02 0.36965944E+02 0.20298305E+02
0.45168005E+01 -0.10171602E+02 -0.23585443E+02 -0.35571564E+02 -0.46007241E+02
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-0.54912889E+02 -0.48287147E+02 -0.41086849E+02 -0.33497708E+02 -0.25703116E+02
Real Space Part
0.94134228E+04 0.93924303E+04 0.93296045E+04 0.92254017E+04 0.90805784E+04
0.88961867E+04 0.86735665E+04 0.84143365E+04 0.81203828E+04 0.77938458E+04
0.74371050E+04 0.70527620E+04 0.66436222E+04 0.62126741E+04 0.57630680E+04
0.52980923E+04 0.48211496E+04 0.43357304E+04 0.38453867E+04 0.33537045E+04
0.28642753E+04 0.23806676E+04 0.19063971E+04 0.14448980E+04 0.99949329E+03
0.57336586E+03 0.16952984E+03 -0.20919721E+03 -0.56022123E+03 -0.88119736E+03
-0.11700542E+04 -0.14250163E+04 -0.16446248E+04 -0.18277557E+04 -0.19736358E+04
-0.20818556E+04 -0.21523797E+04 -0.21855533E+04 -0.21821063E+04 -0.21431523E+04
-0.20701855E+04 -0.19650722E+04 -0.18300391E+04 -0.16676574E+04 -0.14808222E+04
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-0.42347898E+02 0.21341968E+03 0.46250545E+03 0.70061997E+03 0.92354090E+03
0.11271626E+04 0.13075459E+04 0.14609663E+04 0.15839606E+04 0.16733710E+04
0.17263860E+04 0.17405769E+04 0.17139298E+04 0.16448724E+04 0.15322946E+04
0.13755631E+04 0.11745292E+04 0.92952841E+03 0.64137627E+03 0.31152353E+03
-0.55125826E+02 -0.40104392E+03 -0.49641117E+03 -0.59633483E+03 -0.68796701E+03
-0.76768331E+03 -0.83252857E+03 -0.87945367E+03 -0.90535139E+03 -0.90700679E+03
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-0.33943709E+03 -0.95299030E+02 0.44580572E+01 0.10557516E+01 -0.18885401E+00
-0.94948643E-02 0.56748849E-02 -0.50480826E-03 -0.87841724E-04 0.27994917E-04
-0.24495823E-05 -0.40716893E-06 0.15789694E-06 -0.23408682E-07 0.00000000E+00
Reciprocal Space Part
0.11632914E+03 0.11541165E+03 0.11267888E+03 0.10818951E+03 0.10203983E+03
0.94361515E+02 0.85318615E+02 0.75103757E+02 0.63933718E+02 0.52044433E+02
0.39685568E+02 0.27114775E+02 0.14591771E+02 0.23723680E+01 -0.92973972E+01
-0.20186909E+02 -0.30086259E+02 -0.38811046E+02 -0.46206590E+02 -0.52151457E+02
-0.56560214E+02 -0.59385348E+02 -0.60618320E+02 -0.60289708E+02 -0.58468458E+02
-0.55260246E+02 -0.50804995E+02 -0.45273608E+02 -0.38863982E+02 -0.31796410E+02
-0.24308457E+02 -0.16649447E+02 -0.90746758E+01 -0.18394786E+01 0.48067011E+01
0.10626119E+02 0.15398274E+02 0.18925073E+02 0.21035489E+02 0.21589622E+02
0.20482061E+02 0.17644481E+02 0.13047418E+02 0.67011815E+01 -0.13441140E+01
-0.10999389E+02 -0.22138299E+02 -0.34599745E+02 -0.48191144E+02 -0.62692376E+02
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-0.43089529E+01 0.98726589E+01 0.22822636E+02 0.34393243E+02 0.44466133E+02
0.52953765E+02 0.59800161E+02 0.64980994E+02 0.68503030E+02 0.70402954E+02
0.70745615E+02 0.69621748E+02 0.67145240E+02 0.63450005E+02 0.58686553E+02
0.53018324E+02 0.46617900E+02 0.39663142E+02 0.32333375E+02 0.24805674E+02
Real Space Part
-0.91047305E+04 -0.90844256E+04 -0.90236577E+04 -0.89228680E+04 -0.87827881E+04
-0.86044351E+04 -0.83891046E+04 -0.81383619E+04 -0.78540308E+04 -0.75381808E+04
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0.11342791E+04 0.13811310E+04 0.15937988E+04 0.17711943E+04 0.19125683E+04
0.20175234E+04 0.20860234E+04 0.21184006E+04 0.21153588E+04 0.20779729E+04
0.20076858E+04 0.19063000E+04 0.17759667E+04 0.16191698E+04 0.14387070E+04
0.12376658E+04 0.10193967E+04 0.78748157E+03 0.54569990E+03 0.29799047E+03
0.48410625E+02 -0.19890665E+03 -0.43979841E+03 -0.67011831E+03 -0.88578471E+03
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0.53555869E+02 0.38743701E+03 0.47946249E+03 0.57589742E+03 0.66433839E+03
0.74128482E+03 0.80388172E+03 0.84918310E+03 0.87418658E+03 0.87578548E+03
0.85034677E+03 0.81107361E+03 0.74741789E+03 0.64741023E+03 0.50864382E+03
0.32779938E+03 0.92033686E+02 -0.43053168E+01 -0.10195798E+01 0.18238356E+00
0.91695547E-02 -0.54804540E-02 0.48751270E-03 0.84832123E-04 -0.27035765E-04
0.23656556E-05 0.39321866E-06 -0.15248713E-06 0.22606662E-07 0.00000000E+00
Reciprocal Space Part
-0.26129049E+00 -0.26162909E+00 -0.26259788E+00 -0.26405724E+00 -0.26577921E+00
-0.26745438E+00 -0.26870133E+00 -0.26907840E+00 -0.26809737E+00 -0.26523884E+00
-0.25996881E+00 -0.25175610E+00 -0.24009011E+00 -0.22449855E+00 -0.20456451E+00
-0.17994266E+00 -0.15037388E+00 -0.11569817E+00 -0.75865304E-01 -0.30943025E-01
0.18877519E-01 0.73279244E-01 0.13181964E+00 0.19393437E+00 0.25894390E+00
0.32606307E+00 0.39441344E+00 0.46303815E+00 0.53091905E+00 0.59699556E+00
0.66018519E+00 0.71940487E+00 0.77359295E+00 0.82173125E+00 0.86286664E+00
0.89613169E+00 0.92076404E+00 0.93612381E+00 0.94170891E+00 0.93716767E+00
0.92230868E+00 0.89710746E+00 0.86170986E+00 0.81643213E+00 0.76175749E+00
0.69832947E+00 0.62694193E+00 0.54852607E+00 0.46413468E+00 0.37492397E+00
0.28213321E+00 0.18706284E+00 0.91051234E-01 -0.45491747E-02 -0.98396069E-01
-0.18918117E+00 -0.27565344E+00 -0.35664105E+00 -0.43107178E+00 -0.49799132E+00
-0.55657919E+00 -0.60616200E+00 -0.64622372E+00 -0.67641288E+00 -0.69654649E+00
-0.70661074E+00 -0.70675840E+00 -0.69730315E+00 -0.67871081E+00 -0.65158791E+00
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0.17249856E+00 0.20148675E+00 0.22431945E+00 0.24094369E+00 0.25142724E+00
0.25595224E+00 0.25480672E+00 0.24837428E+00 0.23712227E+00 0.22158860E+00
0.20236767E+00 0.18009565E+00 0.15543551E+00 0.12906211E+00 0.10164762E+00
Real Space Part
-0.66952490E+01 -0.66563275E+01 -0.65399232E+01 -0.63471183E+01 -0.60797066E+01
-0.57401803E+01 -0.53317107E+01 -0.48581242E+01 -0.43238724E+01 -0.37339978E+01
-0.30940940E+01 -0.24102618E+01 -0.16890603E+01 -0.93745435E+00 -0.16275749E+00
0.62742842E+00 0.14252770E+01 0.22228040E+01 0.30119368E+01 0.37845857E+01
0.45327173E+01 0.52484285E+01 0.59240223E+01 0.65520825E+01 0.71255488E+01
0.76377912E+01 0.80826819E+01 0.84546657E+01 0.87488273E+01 0.89609551E+01
0.90876006E+01 0.91261330E+01 0.90747881E+01 0.89327104E+01 0.86999890E+01
0.83776851E+01 0.79678508E+01 0.74735398E+01 0.68988076E+01 0.62487023E+01
0.55292443E+01 0.47473953E+01 0.39110162E+01 0.30288140E+01 0.21102769E+01
0.11655990E+01 0.20559367E+00 -0.75840346E+00 -0.17146403E+01 -0.26510635E+01
-0.35554417E+01 -0.44154941E+01 -0.52190259E+01 -0.59540649E+01 -0.66090024E+01
-0.71727318E+01 -0.76347864E+01 -0.79854723E+01 -0.82159954E+01 -0.83185795E+01
-0.82865744E+01 -0.81145504E+01 -0.77983798E+01 -0.73353007E+01 -0.67239647E+01
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-0.61757025E-01 0.12751154E+01 0.16657632E+01 0.20665695E+01 0.24295621E+01
0.27420347E+01 0.29941060E+01 0.31757989E+01 0.32771259E+01 0.32879807E+01
0.31970168E+01 0.30384108E+01 0.27825700E+01 0.23962973E+01 0.18725585E+01
0.12007662E+01 0.33571742E+00 -0.15696826E-01 -0.37173030E-02 0.66495528E-03
0.33431433E-04 -0.19981279E-04 0.17774307E-05 0.30929085E-06 -0.98570147E-07
0.86249831E-08 0.14336425E-08 -0.55595538E-09 0.82422007E-10 0.00000000E+00
Non local Part
1 3 0.862133942549696
18.4292244729804 21.6588636355888 -48.1875417067363
21.6588636355888 25.4526455410321 -56.5294415568721
-48.1875417067363 -56.5294415568721 104.042682341688
Reciprocal Space Part
0.00000000E+00 0.52008072E+01 0.10233025E+02 0.14933723E+02 0.19151095E+02
0.22749562E+02 0.25614334E+02 0.27655272E+02 0.28809939E+02 0.29045714E+02
0.28360902E+02 0.26784813E+02 0.24376768E+02 0.21224089E+02 0.17439114E+02
0.13155336E+02 0.85227716E+01 0.37027240E+01 -0.11379082E+01 -0.58325908E+01
-0.10221188E+02 -0.14155877E+02 -0.17506742E+02 -0.20166873E+02 -0.22056776E+02
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-0.22347002E+01 -0.37466866E+00 0.61176094E+00 0.51863153E+00 -0.83973305E+00
-0.36219892E+01 -0.79536327E+01 -0.13921652E+02 -0.21570147E+02 -0.30897073E+02
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0.65225628E+02 0.78941478E+02 0.90118222E+02 0.98625575E+02 0.10439411E+03
0.10741603E+03 0.10774437E+03 0.10549081E+03 0.10082191E+03 0.93954167E+02
0.85147854E+02 0.74699837E+02 0.62935639E+02 0.50200894E+02 0.36852457E+02
0.23249397E+02 0.97441102E+01 -0.33262242E+01 -0.15647615E+02 -0.26936473E+02
Real Space Part
0.00000000E+00 -0.31975077E+03 -0.63732081E+03 -0.95054402E+03 -0.12572835E+04
-0.15554460E+04 -0.18429961E+04 -0.21179700E+04 -0.23784896E+04 -0.26227750E+04
-0.28491576E+04 -0.30560922E+04 -0.32421683E+04 -0.34061211E+04 -0.35468415E+04
-0.36633851E+04 -0.37549810E+04 -0.38210386E+04 -0.38611544E+04 -0.38751171E+04
-0.38629117E+04 -0.38247226E+04 -0.37609348E+04 -0.36721348E+04 -0.35591093E+04
-0.34228428E+04 -0.32645135E+04 -0.30854881E+04 -0.28873147E+04 -0.26717144E+04
-0.24405707E+04 -0.21959182E+04 -0.19399290E+04 -0.16748974E+04 -0.14032238E+04
-0.11273959E+04 -0.84996929E+03 -0.57354621E+03 -0.30075282E+03 -0.34215495E+02
0.22346425E+03 0.46973571E+03 0.70212578E+03 0.91826633E+03 0.11159219E+04
0.12930177E+04 0.14476669E+04 0.15781980E+04 0.16831811E+04 0.17614528E+04
0.18121396E+04 0.18346794E+04 0.18288401E+04 0.17947364E+04 0.17328420E+04
0.16439994E+04 0.15294247E+04 0.13907089E+04 0.12298137E+04 0.10490636E+04
0.85113153E+03 0.63902027E+03 0.41603836E+03 0.18577068E+03 -0.47955810E+02
-0.28111136E+03 -0.50950714E+03 -0.72884310E+03 -0.93475955E+03 -0.11228917E+04
-0.12889265E+04 -0.14286616E+04 -0.15380653E+04 -0.16133359E+04 -0.16509611E+04
-0.16477764E+04 -0.16010205E+04 -0.15083873E+04 -0.13680764E+04 -0.11788360E+04
-0.94000374E+03 -0.65154007E+03 -0.31404652E+03 0.71147678E+02 0.50151929E+03
0.97699973E+03 0.15189758E+04 0.16780277E+04 0.15352359E+04 0.13129346E+04
0.10016271E+04 0.59982149E+03 0.43262781E+02 0.73694421E+01 -0.23486210E+01
0.20550661E+00 0.34159255E-01 -0.13246693E-01 0.19638609E-02 0.00000000E+00
Reciprocal Space Part
0.00000000E+00 -0.44083856E+01 -0.86702631E+01 -0.12644055E+02 -0.16197883E+02
-0.19214011E+02 -0.21592818E+02 -0.23256176E+02 -0.24150091E+02 -0.24246560E+02
-0.23544530E+02 -0.22069961E+02 -0.19874966E+02 -0.17036053E+02 -0.13651519E+02
-0.98380796E+01 -0.57268363E+01 -0.14587026E+01 0.28205588E+01 0.69655340E+01
0.10836421E+02 0.14304186E+02 0.17255449E+02 0.19596922E+02 0.21259262E+02
0.22200199E+02 0.22406825E+02 0.21896950E+02 0.20719480E+02 0.18953765E+02
0.16707939E+02 0.14116265E+02 0.11335563E+02 0.85407991E+01 0.59199708E+01
0.36684183E+01 0.19827297E+01 0.10544173E+01 0.10635506E+01 0.21725385E+01
0.45202494E+01 0.82166527E+01 0.13338152E+02 0.19923763E+02 0.27972263E+02
0.37440423E+02 0.48242387E+02 0.60250247E+02 0.73295823E+02 0.87173612E+02
0.10164486E+03 0.11644263E+03 0.13127784E+03 0.14584594E+03 0.15983426E+03
0.17292972E+03 0.18482667E+03 0.19523477E+03 0.20388659E+03 0.21054476E+03
0.21500847E+03 0.21711916E+03 0.21676521E+03 0.21388546E+03 0.20847158E+03
0.20056908E+03 0.19027698E+03 0.17774616E+03 0.16317640E+03 0.14681217E+03
0.12893728E+03 0.10986852E+03 0.89948533E+02 0.69537901E+02 0.49006888E+02
0.28726883E+02 0.90618306E+01 -0.96401389E+01 -0.27054675E+02 -0.42888558E+02
-0.56886248E+02 -0.68835476E+02 -0.78571730E+02 -0.85981536E+02 -0.91004449E+02
-0.93633721E+02 -0.93915638E+02 -0.91947550E+02 -0.87874664E+02 -0.81885694E+02
-0.74207491E+02 -0.65098807E+02 -0.54843356E+02 -0.43742381E+02 -0.32106900E+02
-0.20249855E+02 -0.84783695E+01 0.29136961E+01 0.13652697E+02 0.23491485E+02
Real Space Part
0.00000000E+00 0.27967832E+03 0.55745253E+03 0.83143128E+03 0.10997487E+04
0.13605770E+04 0.16121388E+04 0.18527193E+04 0.20806784E+04 0.22944617E+04
0.24926119E+04 0.26737793E+04 0.28367318E+04 0.29803645E+04 0.31037081E+04
0.32059374E+04 0.32863780E+04 0.33445134E+04 0.33799902E+04 0.33926224E+04
0.33823958E+04 0.33494696E+04 0.32941787E+04 0.32170335E+04 0.31187191E+04
0.30000933E+04 0.28621831E+04 0.27061798E+04 0.25334334E+04 0.23454444E+04
0.21438558E+04 0.19304419E+04 0.17070975E+04 0.14758240E+04 0.12387156E+04
0.99794263E+03 0.75573512E+03 0.51436376E+03 0.27612038E+03 0.43297163E+02
-0.18183517E+03 -0.39705006E+03 -0.60018841E+03 -0.78918252E+03 -0.96208023E+03
-0.11170693E+04 -0.12525013E+04 -0.13669155E+04 -0.14590617E+04 -0.15279222E+04
-0.15727317E+04 -0.15929966E+04 -0.15885113E+04 -0.15593724E+04 -0.15059896E+04
-0.14290943E+04 -0.13297438E+04 -0.12093226E+04 -0.10695385E+04 -0.91241567E+03
-0.74028269E+03 -0.55575583E+03 -0.36171824E+03 -0.16129438E+03 0.42179948E+02
0.24519175E+03 0.44408899E+03 0.63512234E+03 0.81449011E+03 0.97838581E+03
0.11230478E+04 0.12448107E+04 0.13401574E+04 0.14057711E+04 0.14385874E+04
0.14358448E+04 0.13951327E+04 0.13144379E+04 0.11921877E+04 0.10272876E+04
0.81915708E+03 0.56775868E+03 0.27361386E+03 -0.62121352E+02 -0.43724987E+03
-0.85171409E+03 -0.13241591E+04 -0.14628192E+04 -0.13383564E+04 -0.11445760E+04
-0.87319694E+03 -0.52291696E+03 -0.37716066E+02 -0.64246448E+01 0.20475167E+01
-0.17915969E+00 -0.29779877E-01 0.11548404E-01 -0.17120846E-02 0.00000000E+00
Reciprocal Space Part
0.00000000E+00 0.10403680E-01 0.22837724E-01 0.39214081E-01 0.61212549E-01
0.90176243E-01 0.12702046E+00 0.17215873E+00 0.22544911E+00 0.28616333E+00
0.35298033E+00 0.42400505E+00 0.49681242E+00 0.56851560E+00 0.63585654E+00
0.69531631E+00 0.74324180E+00 0.77598460E+00 0.79004772E+00 0.78223508E+00
0.74979861E+00 0.69057782E+00 0.60312682E+00 0.48682375E+00 0.34195853E+00
0.16979498E+00 -0.27395671E-01 -0.24633211E+00 -0.48275245E+00 -0.73147616E+00
-0.98649781E+00 -0.12411109E+01 -0.14880591E+01 -0.17197114E+01 -0.19282567E+01
-0.21059126E+01 -0.22451431E+01 -0.23388789E+01 -0.23807338E+01 -0.23652114E+01
-0.22878951E+01 -0.21456164E+01 -0.19365954E+01 -0.16605491E+01 -0.13187637E+01
-0.91412730E+00 -0.45112191E+00 0.64226468E-01 0.62443954E+00 0.12207183E+01
0.18431123E+01 0.24807223E+01 0.31219324E+01 0.37546653E+01 0.43666553E+01
0.49457312E+01 0.54801025E+01 0.59586417E+01 0.63711549E+01 0.67086335E+01
0.69634808E+01 0.71297069E+01 0.72030872E+01 0.71812790E+01 0.70638938E+01
0.68525236E+01 0.65507183E+01 0.61639164E+01 0.56993301E+01 0.51657859E+01
0.45735279E+01 0.39339845E+01 0.32595085E+01 0.25630939E+01 0.18580780E+01
0.11578365E+01 0.47547852E+00 -0.17645010E+00 -0.78624855E+00 -0.13433200E+01
-0.18384019E+01 -0.22637620E+01 -0.26133549E+01 -0.28829362E+01 -0.30701315E+01
-0.31744582E+01 -0.31973016E+01 -0.31418451E+01 -0.30129565E+01 -0.28170363E+01
-0.25618289E+01 -0.22562050E+01 -0.19099191E+01 -0.15333507E+01 -0.11372340E+01
-0.73238475E+00 -0.32943091E+00 0.61445999E-01 0.43075242E+00 0.76990097E+00
Real Space Part
0.00000000E+00 0.77400908E+01 0.15423219E+02 0.22992820E+02 0.30393126E+02
0.37569557E+02 0.44469108E+02 0.51040731E+02 0.57235699E+02 0.63007968E+02
0.68314517E+02 0.73115682E+02 0.77375458E+02 0.81061797E+02 0.84146873E+02
0.86607334E+02 0.88424518E+02 0.89584648E+02 0.90079003E+02 0.89904049E+02
0.89061546E+02 0.87558613E+02 0.85407771E+02 0.82626933E+02 0.79239370E+02
0.75273628E+02 0.70763411E+02 0.65747412E+02 0.60269118E+02 0.54376551E+02
0.48121984E+02 0.41561597E+02 0.34755098E+02 0.27765297E+02 0.20657632E+02
0.13499663E+02 0.63605091E+01 -0.68973605E+00 -0.75806414E+01 -0.14242098E+02
-0.20605016E+02 -0.26602039E+02 -0.32168289E+02 -0.37242115E+02 -0.41765855E+02
-0.45686599E+02 -0.48956941E+02 -0.51535710E+02 -0.53388684E+02 -0.54489260E+02
-0.54819074E+02 -0.54368573E+02 -0.53137499E+02 -0.51135312E+02 -0.48381502E+02
-0.44905809E+02 -0.40748331E+02 -0.35959494E+02 -0.30599907E+02 -0.24740079E+02
-0.18459987E+02 -0.11848498E+02 -0.50026572E+01 0.19731793E+01 0.89683447E+01
0.15866997E+02 0.22549376E+02 0.28893178E+02 0.34775020E+02 0.40071994E+02
0.44663275E+02 0.48431783E+02 0.51265862E+02 0.53060959E+02 0.53721276E+02
0.53161398E+02 0.51307825E+02 0.48100424E+02 0.43493813E+02 0.37458536E+02
0.29982180E+02 0.21070273E+02 0.10746744E+02 -0.94358775E+00 -0.13921310E+02
-0.28180228E+02 -0.44348554E+02 -0.49153813E+02 -0.45022937E+02 -0.38534529E+02
-0.29413534E+02 -0.17620026E+02 -0.12712769E+01 -0.21648430E+00 0.68992952E-01
-0.60369501E-02 -0.10034603E-02 0.38913408E-03 -0.57690262E-04 0.00000000E+00
Non local Part
2 2 0.862133942549696
-4.606701904743159E-002 -11.7387143830391 -11.7387143830391
108.578048072676
Reciprocal Space Part
0.00000000E+00 0.11750193E-01 0.46755677E-01 0.10428627E+00 0.18314189E+00
0.28167752E+00 0.39783735E+00 0.52919738E+00 0.67301554E+00 0.82628817E+00
0.98581174E+00 0.11482483E+01 0.13101933E+01 0.14682447E+01 0.16190708E+01
0.17594767E+01 0.18864671E+01 0.19973048E+01 0.20895622E+01 0.21611674E+01
0.22104412E+01 0.22361265E+01 0.22374076E+01 0.22139219E+01 0.21657603E+01
0.20934599E+01 0.19979867E+01 0.18807107E+01 0.17433729E+01 0.15880452E+01
0.14170852E+01 0.12330856E+01 0.10388200E+01 0.83718686E+00 0.63115180E+00
0.42369043E+00 0.21773227E+00 0.16107340E-01 -0.17850381E+00 -0.36361547E+00
-0.53697684E+00 -0.69660607E+00 -0.84081776E+00 -0.96824352E+00 -0.10778455E+01
-0.11689226E+01 -0.12411100E+01 -0.12943716E+01 -0.13289862E+01 -0.13455283E+01
-0.13448433E+01 -0.13280186E+01 -0.12963510E+01 -0.12513118E+01 -0.11945095E+01
-0.11276519E+01 -0.10525083E+01 -0.97087232E+00 -0.88452595E+00 -0.79520648E+00
-0.70457579E+00 -0.61419327E+00 -0.52549240E+00 -0.43976152E+00 -0.35812884E+00
-0.28155183E+00 -0.21081095E+00 -0.14650761E+00 -0.89066093E-01 -0.38739210E-01
0.43827390E-02 0.40360106E-01 0.69389612E-01 0.91788134E-01 0.10797510E+00
0.11845395E+00 0.12379329E+00 0.12460802E+00 0.12154110E+00 0.11524618E+00
0.10637157E+00 0.95545717E-01 0.83364517E-01 0.70380616E-01 0.57094746E-01
0.43949187E-01 0.31323329E-01 0.19531261E-01 0.88212599E-02 -0.62295523E-03
-0.86794275E-02 -0.15283819E-01 -0.20424171E-01 -0.24134805E-01 -0.26489626E-01
-0.27595057E-01 -0.27582848E-01 -0.26602975E-01 -0.24816811E-01 -0.22390754E-01
Real Space Part
0.00000000E+00 -0.26478941E-01 -0.10566584E+00 -0.23681288E+00 -0.41868015E+00
-0.64954531E+00 -0.92721704E+00 -0.12490522E+01 -0.16119765E+01 -0.20125089E+01
-0.24467891E+01 -0.29106082E+01 -0.33994429E+01 -0.39084914E+01 -0.44327132E+01
-0.49668700E+01 -0.55055696E+01 -0.60433109E+01 -0.65745308E+01 -0.70936520E+01
-0.75951317E+01 -0.80735109E+01 -0.85234634E+01 -0.89398448E+01 -0.93177410E+01
-0.96525150E+01 -0.99398530E+01 -0.10175808E+02 -0.10356841E+02 -0.10479859E+02
-0.10542253E+02 -0.10541928E+02 -0.10477330E+02 -0.10347470E+02 -0.10151946E+02
-0.98909519E+01 -0.95652885E+01 -0.91763652E+01 -0.87261966E+01 -0.82173930E+01
-0.76531445E+01 -0.70371987E+01 -0.63738321E+01 -0.56678151E+01 -0.49243713E+01
-0.41491301E+01 -0.33480740E+01 -0.25274814E+01 -0.16938635E+01 -0.85389808E+00
-0.14359296E-01 0.81795453E+00 0.16362956E+01 0.24340416E+01 0.32047703E+01
0.39423339E+01 0.46409297E+01 0.52951686E+01 0.59001382E+01 0.64514610E+01
0.69453457E+01 0.73786313E+01 0.77488231E+01 0.80541190E+01 0.82934276E+01
0.84663756E+01 0.85733052E+01 0.86152620E+01 0.85939723E+01 0.85118119E+01
0.83717650E+01 0.81773760E+01 0.79326926E+01 0.76422041E+01 0.73107735E+01
0.69435675E+01 0.65459815E+01 0.61235650E+01 0.56819480E+01 0.52267661E+01
0.47635911E+01 0.42978635E+01 0.38348295E+01 0.33794934E+01 0.29366374E+01
0.25102238E+01 0.21004906E+01 0.17774974E+01 0.15215878E+01 0.12979327E+01
0.11086831E+01 0.95406162E+00 0.84705598E+00 0.64994442E+00 0.47156071E+00
0.31605119E+00 0.18743037E+00 0.86704535E-01 0.90841678E-02 0.00000000E+00
Reciprocal Space Part
0.00000000E+00 0.16359275E-02 0.64976738E-02 0.14447577E-01 0.25257696E-01
0.38612080E-01 0.54109982E-01 0.71270079E-01 0.89535715E-01 0.10828124E+00
0.12681946E+00 0.14441028E+00 0.16027044E+00 0.17358453E+00 0.18351701E+00
0.18922543E+00 0.18987447E+00 0.18465099E+00 0.17277957E+00 0.15353858E+00
0.12627646E+00 0.90427866E-01 0.45529407E-01 -0.87653318E-02 -0.72671878E-01
-0.14626243E+00 -0.22945523E+00 -0.32200611E+00 -0.42350253E+00 -0.53336042E+00
-0.65082404E+00 -0.77496913E+00 -0.90470936E+00 -0.10388063E+01 -0.11758827E+01
-0.13144393E+01 -0.14528748E+01 -0.15895082E+01 -0.17226047E+01 -0.18504031E+01
-0.19711449E+01 -0.20831048E+01 -0.21846216E+01 -0.22741293E+01 -0.23501871E+01
-0.24115082E+01 -0.24569868E+01 -0.24857221E+01 -0.24970393E+01 -0.24905067E+01
-0.24659485E+01 -0.24234533E+01 -0.23633774E+01 -0.22863430E+01 -0.21932315E+01
-0.20851714E+01 -0.19635215E+01 -0.18298490E+01 -0.16859039E+01 -0.15335890E+01
-0.13749268E+01 -0.12120246E+01 -0.10470361E+01 -0.88212385E+00 -0.71941975E+00
-0.56098740E+00 -0.40878502E+00 -0.26463092E+00 -0.13017174E+00 -0.68543518E-02
0.10409808E+00 0.20170529E+00 0.28524405E+00 0.35425684E+00 0.40855507E+00
0.44821660E+00 0.47357787E+00 0.48522074E+00 0.48395440E+00 0.47079280E+00
0.44692824E+00 0.41370165E+00 0.37257030E+00 0.32507384E+00 0.27279920E+00
0.21734549E+00 0.16028940E+00 0.10315214E+00 0.47368461E-01 -0.57414273E-02
-0.54996553E-01 -0.99375910E-01 -0.13803487E+00 -0.17031694E+00 -0.19576081E+00
-0.21410244E+00 -0.22527249E+00 -0.22938914E+00 -0.22674658E+00 -0.21779971E+00
Real Space Part
0.00000000E+00 -0.51967722E-01 -0.20747625E+00 -0.46534416E+00 -0.82361087E+00
-0.12795491E+01 -0.18296826E+01 -0.24698082E+01 -0.31950233E+01 -0.39997574E+01
-0.48778085E+01 -0.58223838E+01 -0.68261439E+01 -0.78812523E+01 -0.89794269E+01
-0.10111996E+02 -0.11269957E+02 -0.12444040E+02 -0.13624767E+02 -0.14802526E+02
-0.15967630E+02 -0.17110395E+02 -0.18221207E+02 -0.19290593E+02 -0.20309294E+02
-0.21268333E+02 -0.22159093E+02 -0.22973378E+02 -0.23703485E+02 -0.24342273E+02
-0.24883217E+02 -0.25320476E+02 -0.25648945E+02 -0.25864310E+02 -0.25963089E+02
-0.25942681E+02 -0.25801396E+02 -0.25538487E+02 -0.25154174E+02 -0.24649657E+02
-0.24027126E+02 -0.23289758E+02 -0.22441713E+02 -0.21488112E+02 -0.20435014E+02
-0.19289380E+02 -0.18059030E+02 -0.16752589E+02 -0.15379426E+02 -0.13949585E+02
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PAW radial sets
377 0.676789509840729
(5E20.12)
augmentation charges (non sperical)
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uccopancies in atom
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grid
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aepotential
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-0.180196462985E+02 -0.174665659144E+02
core charge-density
0.625549831103E-05 0.666800498520E-05 0.710770688258E-05 0.757639621557E-05 0.807598323981E-05
0.860850402215E-05 0.917612871931E-05 0.978117040068E-05 0.104260944505E-04 0.111135285881E-04
0.118462735458E-04 0.126273144485E-04 0.134598329406E-04 0.143472201083E-04 0.152930902515E-04
0.163012955583E-04 0.173759417432E-04 0.185214047113E-04 0.197423483154E-04 0.210437432778E-04
0.224308873531E-04 0.239094268128E-04 0.254853793377E-04 0.271651584113E-04 0.289555993109E-04
0.308639868015E-04 0.328980846431E-04 0.350661670302E-04 0.373770520888E-04 0.398401375662E-04
0.424654388548E-04 0.452636295035E-04 0.482460843777E-04 0.514249256405E-04 0.548130717386E-04
0.584242895881E-04 0.622732501690E-04 0.663755877478E-04 0.707479629661E-04 0.754081300441E-04
0.803750083676E-04 0.856687587395E-04 0.913108646030E-04 0.973242185519E-04 0.103733214476E-03
0.110563845702E-03 0.117843809519E-03 0.125602618496E-03 0.133871719044E-03 0.142684617665E-03
0.152077015409E-03 0.162086951052E-03 0.172754953552E-03 0.184124204399E-03 0.196240710472E-03
0.209153488086E-03 0.222914758950E-03 0.237580158793E-03 0.253208959468E-03 0.269864305394E-03
0.287613465254E-03 0.306528099922E-03 0.326684547644E-03 0.348164127580E-03 0.371053462863E-03
0.395444824421E-03 0.421436496870E-03 0.449133167880E-03 0.478646342481E-03 0.510094783907E-03
0.543604982622E-03 0.579311655312E-03 0.617358275721E-03 0.657897639321E-03 0.701092463945E-03
0.747116028589E-03 0.796152852818E-03 0.848399419231E-03 0.904064941722E-03 0.963372182301E-03
0.102655831955E-02 0.109387587179E-02 0.116559367845E-02 0.124199794308E-02 0.132339334183E-02
0.141010420141E-02 0.150247575068E-02 0.160087545042E-02 0.170569440588E-02 0.181734886719E-02
0.193628182292E-02 0.206296469220E-02 0.219789912147E-02 0.234161889186E-02 0.249469194391E-02
0.265772252649E-02 0.283135347699E-02 0.301626864081E-02 0.321319543785E-02 0.342290758476E-02
0.364622798165E-02 0.388403177293E-02 0.413724959186E-02 0.440687099941E-02 0.469394812818E-02
0.499959954286E-02 0.532501432919E-02 0.567145642387E-02 0.604026919878E-02 0.643288031287E-02
0.685080684641E-02 0.729566073238E-02 0.776915450057E-02 0.827310735085E-02 0.880945157229E-02
0.938023932599E-02 0.998764980950E-02 0.106339968223E-01 0.113217367511E-01 0.120534769967E-01
0.128319848608E-01 0.136601969175E-01 0.145412288883E-01 0.154783860463E-01 0.164751741700E-01
0.175353110725E-01 0.186627387292E-01 0.198616360284E-01 0.211364321692E-01 0.224918207325E-01
0.239327744489E-01 0.254645606879E-01 0.270927576948E-01 0.288232715961E-01 0.306623542005E-01
0.326166216143E-01 0.346930736958E-01 0.368991143660E-01 0.392425727965E-01 0.417317254880E-01
0.443753192558E-01 0.471825951317E-01 0.501633131899E-01 0.533277783015E-01 0.566868668154E-01
0.602520541609E-01 0.640354433608E-01 0.680497944333E-01 0.723085546622E-01 0.768258896979E-01
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0.148451909382E+00 0.157483868803E+00 0.167039173092E+00 0.177145593809E+00 0.187832125044E+00
0.199129011639E+00 0.211067775087E+00 0.223681236697E+00 0.237003537522E+00 0.251070154536E+00
0.265917912482E+00 0.281584990773E+00 0.298110924757E+00 0.315536600640E+00 0.333904243251E+00
0.353257395834E+00 0.373640890939E+00 0.395100811467E+00 0.417684440828E+00 0.441440201130E+00
0.466417578256E+00 0.492667032613E+00 0.520239894290E+00 0.549188241311E+00 0.579564759601E+00
0.611422583288E+00 0.644815113811E+00 0.679795816478E+00 0.716417992859E+00 0.754734527584E+00
0.794797608056E+00 0.836658415581E+00 0.880366786528E+00 0.925970842189E+00 0.973516586055E+00
0.102304746743E+01 0.107460391036E+01 0.112822280722E+01 0.118393697626E+01 0.124177458302E+01
0.130175852550E+01 0.136390578371E+01 0.142822673426E+01 0.149472443150E+01 0.156339385694E+01
0.163422113954E+01 0.170718274993E+01 0.178224467252E+01 0.185936155999E+01 0.193847587593E+01
0.201951703172E+01 0.210240052536E+01 0.218702709042E+01 0.227328186466E+01 0.236103358889E+01
0.245013384756E+01 0.254041636418E+01 0.263169636491E+01 0.272377002579E+01 0.281641401907E+01
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0.406601751513E+01 0.399268401069E+01 0.391068388981E+01 0.382031307067E+01 0.372193734836E+01
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0.299239221362E+01 0.285361701364E+01 0.271193806802E+01 0.256818037730E+01 0.242318347517E+01
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0.157347856572E+01 0.144241483256E+01 0.131614854736E+01 0.119521112473E+01 0.108006043678E+01
0.971076417277E+00 0.868557720690E+00 0.772719446476E+00 0.683692073189E+00 0.601521935085E+00
0.526173695983E+00 0.457535189375E+00 0.395424650436E+00 0.339599877900E+00 0.289768462354E+00
0.245598122903E+00 0.206726459124E+00 0.172769862623E+00 0.143331658529E+00 0.118009628579E+00
0.964029801659E-01 0.781187113510E-01 0.627772594937E-01 0.500173175675E-01 0.394997338974E-01
0.309104557579E-01 0.239625219235E-01 0.183971482134E-01 0.139839814841E-01 0.105206211595E-01
0.783152346214E-02 0.576641242771E-02 0.419832400971E-02 0.302140578709E-02 0.214858584743E-02
0.150921140762E-02 0.104674188107E-02 0.716563672772E-03 0.483976205182E-03 0.322381627093E-03
0.211695210835E-03 0.136980222062E-03 0.873004177687E-04 0.547754088897E-04 0.338188193766E-04
0.205362239601E-04 0.122588804652E-04 0.718986053642E-05 0.414088618384E-05 0.234058876859E-05
0.129766794511E-05 0.705257734518E-06 0.375498677161E-06 0.195734186330E-06 0.998239720684E-07
0.497754864259E-07 0.242494262234E-07 0.115338786065E-07 0.535191851375E-08 0.242083583161E-08
0.106657984506E-08 0.457333084173E-09 0.190682254734E-09 0.772398255919E-10 0.303688147073E-10
0.115786764074E-10 0.427670897853E-11 0.152876605448E-11 0.528322155853E-12 0.176324819421E-12
0.567674156170E-13 0.176097548155E-13 0.525721942162E-14 0.150858455145E-14 0.415563700322E-15
0.109744948155E-15 0.277469645731E-16 0.670680071973E-17 0.154756446946E-17 0.340376034166E-18
0.712472416790E-19 0.141702011061E-19 0.267337804128E-20 0.477612411006E-21 0.806589305770E-22
0.128527874089E-22 0.192881886080E-23 0.272075932390E-24 0.360016061323E-25 0.445951357646E-26
0.516011169559E-27 0.556517974087E-28 0.558161119528E-29 0.519374174275E-30 0.447289602490E-31
0.355629966154E-32 0.260367873336E-33 0.175064552548E-34 0.107804230319E-35 0.606270851878E-37
0.310468671421E-38 0.144336169108E-39 0.607271541889E-41 0.230484587352E-42 0.786517619961E-44
0.240487988594E-45 0.656539112420E-47
kinetic energy-density
0.132177720598E+00 0.133935035016E+00 0.135761401132E+00 0.137657850303E+00 0.139627527378E+00
0.141673586092E+00 0.143799236383E+00 0.146008265306E+00 0.148304381184E+00 0.150691502766E+00
0.153174052398E+00 0.155756338210E+00 0.158443121519E+00 0.161239386774E+00 0.164150340041E+00
0.167181530545E+00 0.170338768595E+00 0.173628189888E+00 0.177056248960E+00 0.180629769772E+00
0.184355922428E+00 0.188242268602E+00 0.192296778897E+00 0.196527853660E+00 0.200944349782E+00
0.205555602867E+00 0.210371463026E+00 0.215402317435E+00 0.220659122416E+00 0.226153445783E+00
0.231897491567E+00 0.237904146909E+00 0.244187023165E+00 0.250760482761E+00 0.257639788016E+00
0.264840819597E+00 0.272380693004E+00 0.280277281327E+00 0.288549572230E+00 0.297217532941E+00
0.306302466821E+00 0.315826737302E+00 0.325814230587E+00 0.336289931727E+00 0.347280483147E+00
0.358813963200E+00 0.370920425900E+00 0.383631242538E+00 0.396980077871E+00 0.411002163775E+00
0.425735165033E+00 0.441218906795E+00 0.457495559584E+00 0.474609753273E+00 0.492608983840E+00
0.511543542112E+00 0.531466534885E+00 0.552434671408E+00 0.574507785675E+00 0.597749493217E+00
0.622227218366E+00 0.648012504974E+00 0.675181304286E+00 0.703814104045E+00 0.733996478350E+00
0.765819097096E+00 0.799378260301E+00 0.834776215002E+00 0.872121410745E+00 0.911529063063E+00
0.953121483904E+00 0.997028309237E+00 0.104338782323E+01 0.109234606049E+01 0.114405862156E+01
0.119869047962E+01 0.125641704714E+01 0.131742460798E+01 0.138191073847E+01 0.145008586521E+01
0.152217253588E+01 0.159840826687E+01 0.167904455873E+01 0.176434880307E+01 0.185460521379E+01
0.195011541040E+01 0.205120026887E+01 0.215819996933E+01 0.227147651016E+01 0.239141413685E+01
0.251842121030E+01 0.265293139108E+01 0.279540553763E+01 0.294633300027E+01 0.310623379313E+01
0.327566037415E+01 0.345519935976E+01 0.364547400693E+01 0.384714644779E+01 0.406091973744E+01
0.428754084638E+01 0.452780296374E+01 0.478254860318E+01 0.505267243150E+01 0.533912463461E+01
0.564291412526E+01 0.596511217466E+01 0.630685645910E+01 0.666935418876E+01 0.705388807873E+01
0.746181880533E+01 0.789459063099E+01 0.835373768151E+01 0.884088617143E+01 0.935776375751E+01
0.990620206819E+01 0.104881451152E+02 0.111056554911E+02 0.117609200426E+02 0.124562589270E+02
0.131941323346E+02 0.139771489980E+02 0.148080744078E+02 0.156898399605E+02 0.166255530445E+02
0.176185058948E+02 0.186721872084E+02 0.197902924441E+02 0.209767357120E+02 0.222356618220E+02
0.235714590435E+02 0.249887727821E+02 0.264925187684E+02 0.280878986938E+02 0.297804146981E+02
0.315758858458E+02 0.334804648397E+02 0.355006548518E+02 0.376433286982E+02 0.399157465943E+02
0.423255766182E+02 0.448809148586E+02 0.475903062749E+02 0.504627672062E+02 0.535078073446E+02
0.567354535377E+02 0.601562740853E+02 0.637814034455E+02 0.676225669954E+02 0.716921079361E+02
0.760030146112E+02 0.805689458595E+02 0.854042607352E+02 0.905240459444E+02 0.959441423461E+02
0.101681178243E+03 0.107752592232E+03 0.114176666554E+03 0.120972552411E+03 0.128160301088E+03
0.135760886558E+03 0.143796237776E+03 0.152289259164E+03 0.161263859103E+03 0.170744968231E+03
0.180758563516E+03 0.191331684317E+03 0.202492449212E+03 0.214270066080E+03 0.226694844107E+03
0.239798193778E+03 0.253612630678E+03 0.268171765970E+03 0.283510297364E+03 0.299663988612E+03
0.316669643303E+03 0.334565072245E+03 0.353389046723E+03 0.373181247387E+03 0.393982197294E+03
0.415833185939E+03 0.438776178945E+03 0.462853712616E+03 0.488108776244E+03 0.514584673262E+03
0.542324866967E+03 0.571372813199E+03 0.601771756193E+03 0.633564524084E+03 0.666793286845E+03
0.701499292387E+03 0.737722587200E+03 0.775501697326E+03 0.814873293791E+03 0.855871820133E+03
0.898529105286E+03 0.942873926891E+03 0.988931567726E+03 0.103672332802E+04 0.108626600850E+04
0.113757137621E+04 0.119064558698E+04 0.124548859747E+04 0.130209353820E+04 0.136044607274E+04
0.142052373662E+04 0.148229525992E+04 0.154571987361E+04 0.161074661813E+04 0.167731364462E+04
0.174534752162E+04 0.181476256157E+04 0.188546015667E+04 0.195732815950E+04 0.203024029076E+04
0.210405560735E+04 0.217861802763E+04 0.225375593672E+04 0.232928187550E+04 0.240499233456E+04
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mkinetic energy-density pseudized
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0.394624153965E-16 0.783183036741E-17 0.147450782020E-17 0.262898461027E-18 0.443113899386E-19
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0.127778699134E-42 0.348315918969E-44
local pseudopotential core
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pspotential valence only
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core charge-density (pseudized)
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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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pseudo wavefunction
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ae wavefunction
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0.000000000000E+00 0.000000000000E+00
pseudo wavefunction
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0.227737610392E-02 0.178880315916E-02
ae wavefunction
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0.111348142659E-01 0.118320429113E-01 0.125717477297E-01 0.133563985046E-01 0.141885971255E-01
0.150710835361E-01 0.160067418390E-01 0.169986065478E-01 0.180498689785E-01 0.191638837662E-01
0.203441754944E-01 0.215944454196E-01 0.229185782725E-01 0.243206491142E-01 0.258049302212E-01
0.273758979735E-01 0.290382397115E-01 0.307968605282E-01 0.326568899561E-01 0.346236885058E-01
0.367028540074E-01 0.389002277015E-01 0.412219000214E-01 0.436742160030E-01 0.462637802511E-01
0.489974613892E-01 0.518823959074E-01 0.549259913219E-01 0.581359285509E-01 0.615201634017E-01
0.650869270625E-01 0.688447254792E-01 0.728023374935E-01 0.769688116091E-01 0.813534612472E-01
0.859658583420E-01 0.908158251216E-01 0.959134239128E-01 0.101268944799E+00 0.106892890956E+00
0.112795961485E+00 0.118989031551E+00 0.125483129650E+00 0.132289411784E+00 0.139419132382E+00
0.146883611743E+00 0.154694199822E+00 0.162862236163E+00 0.171399005805E+00 0.180315690968E+00
0.189623318385E+00 0.199332702106E+00 0.209454381674E+00 0.219998555559E+00 0.230975009772E+00
0.242393041650E+00 0.254261378766E+00 0.266588093057E+00 0.279380510211E+00 0.292645114495E+00
0.306387449185E+00 0.320612012858E+00 0.335322151850E+00 0.350519949231E+00 0.366206110687E+00
0.382379847780E+00 0.399038759039E+00 0.416178709429E+00 0.433793708720E+00 0.451875789360E+00
0.470414884499E+00 0.489398706924E+00 0.508812629853E+00 0.528639570854E+00 0.548859880656E+00
0.569451239454E+00 0.590388564352E+00 0.611643933607E+00 0.633186535018E+00 0.654982649474E+00
0.676995683404E+00 0.699186267090E+00 0.721512436181E+00 0.743929908085E+00 0.766392447184E+00
0.788852277141E+00 0.811260444321E+00 0.833566978061E+00 0.855720668049E+00 0.877668335268E+00
0.899353636468E+00 0.920715673283E+00 0.941687866019E+00 0.962197565965E+00 0.982166648639E+00
0.100151293751E+01 0.102015199089E+01 0.103799875318E+01 0.105496879758E+01 0.107097915910E+01
0.108594890583E+01 0.109979960913E+01 0.111245581814E+01 0.112384558373E+01 0.113390103322E+01
0.114255897614E+01 0.114976151246E+01 0.115545661745E+01 0.115959868010E+01 0.116214897995E+01
0.116307609143E+01 0.116235620918E+01 0.115997339207E+01 0.115591972465E+01 0.115019539689E+01
0.114280870483E+01 0.113377597529E+01 0.112312141837E+01 0.111087691378E+01 0.109708173669E+01
0.108178222880E+01 0.106503142373E+01 0.104688863241E+01 0.102741899679E+01 0.100669301979E+01
0.984786077394E+00 0.961777920152E+00 0.937752168543E+00 0.912795807051E+00 0.886998682023E+00
0.860452993855E+00 0.833252804069E+00 0.805493532376E+00 0.777271456677E+00 0.748683205730E+00
0.719825242314E+00 0.690793333022E+00 0.661682003584E+00 0.632583980202E+00 0.603589621568E+00
0.574786349753E+00 0.546258091872E+00 0.518084750358E+00 0.490341715503E+00 0.463099442410E+00
0.436423107119E+00 0.410372355131E+00 0.385001150126E+00 0.360357724417E+00 0.336484626076E+00
0.313418851402E+00 0.291192046057E+00 0.269830754231E+00 0.249356692923E+00 0.229787028102E+00
0.211134631230E+00 0.193408298365E+00 0.176612919633E+00 0.160749593867E+00 0.145815690886E+00
0.131804871433E+00 0.118707081061E+00 0.106508538562E+00 0.951917410540E-01 0.847355066976E-01
0.751150723343E-01 0.663022579038E-01 0.582657031930E-01 0.509711761187E-01 0.443819461069E-01
0.384592116618E-01 0.331625681541E-01 0.284505002052E-01 0.242808826635E-01 0.206114748322E-01
0.174003940482E-01 0.146065566859E-01 0.121900769325E-01 0.101126160784E-01 0.833767744399E-02
0.683084431042E-02 0.555996027878E-02 0.449525328618E-02 0.360940604201E-02 0.287757689528E-02
0.227737610392E-02 0.178880315916E-02
pseudo wavefunction
0.105003074896E-07 0.111942979969E-07 0.119341560013E-07 0.127229129955E-07 0.135638008311E-07
0.144602649603E-07 0.154159785538E-07 0.164348575505E-07 0.175210767034E-07 0.186790866850E-07
0.199136323231E-07 0.212297720428E-07 0.226328985924E-07 0.241287611402E-07 0.257234888305E-07
0.274236158974E-07 0.292361084384E-07 0.311683929570E-07 0.332283867920E-07 0.354245305581E-07
0.377658227304E-07 0.402618565149E-07 0.429228591554E-07 0.457597338386E-07 0.487841043692E-07
0.520083627967E-07 0.554457201909E-07 0.591102607726E-07 0.630169996226E-07 0.671819442042E-07
0.716221599521E-07 0.763558401964E-07 0.814023807078E-07 0.867824591698E-07 0.925181199032E-07
0.986328641906E-07 0.105151746570E-06 0.112101477495E-06 0.119510532774E-06 0.127409270253E-06
0.135830054196E-06 0.144807387901E-06 0.154378055070E-06 0.164581270528E-06 0.175458840900E-06
0.187055335911E-06 0.199418271002E-06 0.212598302026E-06 0.226649432798E-06 0.241629236374E-06
0.257599090949E-06 0.274624431347E-06 0.292775017136E-06 0.312125218454E-06 0.332754320740E-06
0.354746849591E-06 0.378192917101E-06 0.403188591080E-06 0.429836288687E-06 0.458245196069E-06
0.488531715738E-06 0.520819943519E-06 0.555242177018E-06 0.591939457695E-06 0.631062148766E-06
0.672770551297E-06 0.717235561019E-06 0.764639368552E-06 0.815176205909E-06 0.869053142340E-06
0.926490932766E-06 0.987724922302E-06 0.105300601055E-05 0.112260167961E-05 0.119679709010E-05
0.127589624951E-05 0.136022325786E-05 0.145012363564E-05 0.154596573955E-05 0.164814227178E-05
0.175707188903E-05 0.187320091792E-05 0.199700518375E-05 0.212899196007E-05 0.226970204722E-05
0.241971198811E-05 0.257963643057E-05 0.275013064568E-05 0.293189321270E-05 0.312566888136E-05
0.333225162329E-05 0.355248788520E-05 0.378728005703E-05 0.403759016928E-05 0.430444383474E-05
0.458893445073E-05 0.489222767901E-05 0.521556622182E-05 0.556027491356E-05 0.592776614894E-05
0.631954566991E-05 0.673721873500E-05 0.718249669642E-05 0.765720401182E-05 0.816328571942E-05
0.870281540716E-05 0.927800370855E-05 0.989120735990E-05 0.105449388562E-04 0.112418767451E-04
0.119848766012E-04 0.127769827252E-04 0.136214406170E-04 0.145217102725E-04 0.154814803587E-04
0.165046833269E-04 0.175955115228E-04 0.187584343630E-04 0.199982166452E-04 0.213199380688E-04
0.227290140457E-04 0.242312178861E-04 0.258327044496E-04 0.275400353605E-04 0.293602058877E-04
0.313006736020E-04 0.333693889258E-04 0.355748277023E-04 0.379260259156E-04 0.404326167056E-04
0.431048698281E-04 0.459537337214E-04 0.489908803529E-04 0.522287530282E-04 0.556806173578E-04
0.593606155915E-04 0.632838245415E-04 0.674663173322E-04 0.719252292274E-04 0.766788278072E-04
0.817465877781E-04 0.871492707252E-04 0.929090101304E-04 0.990494020054E-04 0.105595601509E-03
0.112574425947E-03 0.120014464564E-03 0.127946195596E-03 0.136402111045E-03 0.145416849680E-03
0.155027338840E-03 0.165272945570E-03 0.176195637752E-03 0.187840155854E-03 0.200254196022E-03
0.213488605244E-03 0.227597589390E-03 0.242638934976E-03 0.258674245550E-03 0.275769193665E-03
0.293993789468E-03 0.313422666989E-03 0.334135389300E-03 0.356216773783E-03 0.379757238825E-03
0.404853173350E-03 0.431607330686E-03 0.460129248357E-03 0.490535695514E-03 0.522951149797E-03
0.557508305575E-03 0.594348615602E-03 0.633622868280E-03 0.675491802859E-03 0.720126765052E-03
0.767710405691E-03 0.818437425249E-03 0.872515367194E-03 0.930165463380E-03 0.991623534822E-03
0.105714095149E-02 0.112698565492E-02 0.120144324774E-02 0.128081815436E-02 0.136543485761E-02
0.145563921595E-02 0.155179986671E-02 0.165430972066E-02 0.176358755401E-02 0.188007970377E-02
0.200426187343E-02 0.213664105564E-02 0.227775757960E-02 0.242818729090E-02 0.258854387227E-02
0.275948131402E-02 0.294169654376E-02 0.313593222509E-02 0.334297973604E-02 0.356368233827E-02
0.379893854889E-02 0.404970572731E-02 0.431700389028E-02 0.460191976901E-02 0.490561112301E-02
0.522931132607E-02 0.557433424049E-02 0.594207939682E-02 0.633403749680E-02 0.675179625849E-02
0.719704662308E-02 0.767158934408E-02 0.817734198041E-02 0.871634631567E-02 0.929077622704E-02
0.990294602787E-02 0.105553193092E-01 0.112505183058E-01 0.119913338138E-01 0.127807356868E-01
0.136218839382E-01 0.145181404790E-01 0.154730815190E-01 0.164905106597E-01 0.175744727092E-01
0.187292682457E-01 0.199594689584E-01 0.212699337915E-01 0.226658259172E-01 0.241526305599E-01
0.257361736926E-01 0.274226416220E-01 0.292186014754E-01 0.311310225971E-01 0.331672988551E-01
0.353352718540E-01 0.376432550361E-01 0.401000586482E-01 0.427150155347E-01 0.454980077044E-01
0.484594936021E-01 0.516105359958E-01 0.549628303672E-01 0.585287336674E-01 0.623212932693E-01
0.663542759140E-01 0.706421964079E-01 0.752003457835E-01 0.800448185859E-01 0.851925388869E-01
0.906612845676E-01 0.964697093324E-01 0.102637361838E+00 0.109184701228E+00 0.116133108261E+00
0.123504891106E+00 0.131323284752E+00 0.139612442837E+00 0.148397420559E+00 0.157704147146E+00
0.167559386202E+00 0.177990682029E+00 0.189026289825E+00 0.200695087436E+00 0.213026466097E+00
0.226050197343E+00 0.239796273036E+00 0.254294715172E+00 0.269575351892E+00 0.285667555862E+00
0.302599940968E+00 0.320400013068E+00 0.339093770373E+00 0.358705248974E+00 0.379256008969E+00
0.400764556800E+00 0.423245699603E+00 0.446709827822E+00 0.471162122960E+00 0.496601688264E+00
0.523020601339E+00 0.550402889347E+00 0.578723429481E+00 0.607946780034E+00 0.638025950593E+00
0.668901123774E+00 0.700498345598E+00 0.732728207118E+00 0.765484546267E+00 0.798643206259E+00
0.832060895061E+00 0.865574199552E+00 0.898998817766E+00 0.932129082898E+00 0.964737863125E+00
0.996576931285E+00 0.102737790730E+01 0.105685388300E+01 0.108470184231E+01 0.111060598850E+01
0.113424208134E+01 0.115528287023E+01 0.117340467921E+01 0.118829515662E+01 0.119966213951E+01
0.120724350075E+01 0.121081773973E+01 0.121021494553E+01 0.120532760296E+01 0.119612052881E+01
0.118263902352E+01 0.116501411152E+01 0.114346353820E+01 0.111828701641E+01 0.108985410371E+01
0.105858308766E+01 0.102490941437E+01 0.989242582478E+00 0.951911111306E+00 0.913096255410E+00
0.872809446224E+00 0.831086718422E+00 0.787989095744E+00 0.743573868533E+00 0.697893387365E+00
0.650993754602E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00
ae wavefunction
0.124071470593E-06 0.131898429402E-06 0.140155896306E-06 0.148871063355E-06 0.158072694586E-06
0.167791227449E-06 0.178058879763E-06 0.188909768452E-06 0.200380027983E-06 0.212507941700E-06
0.225334080667E-06 0.238901449177E-06 0.253255640151E-06 0.268445002648E-06 0.284520815807E-06
0.301537477685E-06 0.319552703610E-06 0.338627738363E-06 0.358827581350E-06 0.380221226493E-06
0.402881917265E-06 0.426887418143E-06 0.452320303513E-06 0.479268265152E-06 0.507824439492E-06
0.538087756033E-06 0.570163308162E-06 0.604162748147E-06 0.640204707324E-06 0.678415243998E-06
0.718928319894E-06 0.761886307850E-06 0.807440532333E-06 0.855751845134E-06 0.906991238518E-06
0.961340498444E-06 0.101899289901E-05 0.108015394495E-05 0.114504215961E-05 0.121388992608E-05
0.128694438068E-05 0.136446837008E-05 0.144674146493E-05 0.153406104259E-05 0.162674344110E-05
0.172512518420E-05 0.182956429537E-05 0.194044168769E-05 0.205816264979E-05 0.218315843074E-05
0.231588792046E-05 0.245683945073E-05 0.260653270654E-05 0.276552076400E-05 0.293439226131E-05
0.311377371752E-05 0.330433198888E-05 0.350677690368E-05 0.372186405494E-05 0.395039778326E-05
0.419323435387E-05 0.445128533631E-05 0.472552121527E-05 0.501697522464E-05 0.532674744496E-05
0.565600915886E-05 0.600600749731E-05 0.637807038589E-05 0.677361181699E-05 0.719413746470E-05
0.764125066896E-05 0.811665880302E-05 0.862218007108E-05 0.915975073964E-05 0.973143283537E-05
0.103394223631E-04 0.109860580382E-04 0.116738306201E-04 0.124053928074E-04 0.131835698404E-04
0.140113707268E-04 0.148920002543E-04 0.158288717610E-04 0.168256207381E-04 0.178861193231E-04
0.190144917378E-04 0.202151307311E-04 0.214927150822E-04 0.228522282540E-04 0.242989782561E-04
0.258386187945E-04 0.274771717988E-04 0.292210514139E-04 0.310770895404E-04 0.330525630432E-04
0.351552227159E-04 0.373933241285E-04 0.397756604626E-04 0.423115974899E-04 0.450111107926E-04
0.478848254095E-04 0.509440580315E-04 0.542008619271E-04 0.576680747675E-04 0.613593695326E-04
0.652893087036E-04 0.694734019355E-04 0.739281674586E-04 0.786711973957E-04 0.837212273169E-04
0.890982102341E-04 0.948233953199E-04 0.100919411736E-03 0.107410357741E-03 0.114321895579E-03
0.121681352362E-03 0.129517827434E-03 0.137862306555E-03 0.146747783372E-03 0.156209388584E-03
0.166284527350E-03 0.177013025380E-03 0.188437284304E-03 0.200602446834E-03 0.213556572410E-03
0.227350823871E-03 0.242039665918E-03 0.257681076043E-03 0.274336768689E-03 0.292072433469E-03
0.310957988281E-03 0.331067848228E-03 0.352481211282E-03 0.375282361740E-03 0.399560992483E-03
0.425412547215E-03 0.452938583838E-03 0.482247160230E-03 0.513453243755E-03 0.546679145883E-03
0.582054983417E-03 0.619719167862E-03 0.659818924569E-03 0.702510843393E-03 0.747961462643E-03
0.796347888278E-03 0.847858450287E-03 0.902693398428E-03 0.961065639478E-03 0.102320151832E-02
0.108934164537E-02 0.115974177273E-02 0.123467372195E-02 0.131442636602E-02 0.139930666853E-02
0.148964078320E-02 0.158577521674E-02 0.168807805849E-02 0.179694028032E-02 0.191277711034E-02
0.203602948406E-02 0.216716557709E-02 0.230668242327E-02 0.245510762238E-02 0.261300114181E-02
0.278095721659E-02 0.295960635236E-02 0.314961743603E-02 0.335169995887E-02 0.356660635712E-02
0.379513447498E-02 0.403813015538E-02 0.429648996352E-02 0.457116404863E-02 0.486315914921E-02
0.517354174723E-02 0.550344137653E-02 0.585405409084E-02 0.622664609672E-02 0.662255755658E-02
0.704320656688E-02 0.749009331633E-02 0.796480442882E-02 0.846901749540E-02 0.900450579938E-02
0.957314323816E-02 0.101769094447E-01 0.108178951118E-01 0.114983075201E-01 0.122204762720E-01
0.129868592309E-01 0.138000486656E-01 0.146627775977E-01 0.155779263491E-01 0.165485292853E-01
0.175777817478E-01 0.186690471685E-01 0.198258643567E-01 0.210519549457E-01 0.223512309864E-01
0.237278026702E-01 0.251859861627E-01 0.267303115247E-01 0.283655306968E-01 0.300966255157E-01
0.319288157319E-01 0.338675669898E-01 0.359185987299E-01 0.380878919653E-01 0.403816968836E-01
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pseudo wavefunction
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ae wavefunction
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0.476494480735E+00 0.618772146100E+00 0.758841954678E+00 0.894642773281E+00 0.102390094720E+01
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0.151313775755E+01 0.152029198491E+01 0.149886972521E+01 0.144668772738E+01 0.136208352726E+01
0.124408408299E+01 0.109258812894E+01 0.908556309917E+00 0.694200518828E+00 0.453160654368E+00
0.190653508221E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00
pseudo wavefunction
0.259247445299E-12 0.285368975183E-12 0.314122485959E-12 0.345773173559E-12 0.380612954804E-12
0.418963159784E-12 0.461177495507E-12 0.507645308165E-12 0.558795174112E-12 0.615098852649E-12
0.677075637106E-12 0.745297144319E-12 0.820392586703E-12 0.903054575523E-12 0.994045508909E-12
0.109420460351E-11 0.120445563465E-11 0.132581545641E-11 0.145940338011E-11 0.160645149783E-11
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0.285773028738E-11 0.314567251370E-11 0.346262752877E-11 0.381151863397E-11 0.419556367974E-11
0.461830474413E-11 0.508364080163E-11 0.559586368373E-11 0.615969766281E-11 0.678034302450E-11
0.746352403028E-11 0.821554171286E-11 0.904333199101E-11 0.995452964017E-11 0.109575387085E-10
0.120616100281E-10 0.132769265363E-10 0.146146971934E-10 0.160872603639E-10 0.177081976143E-10
0.194924589768E-10 0.214565008348E-10 0.236184377010E-10 0.259982092894E-10 0.286177644203E-10
0.315012634566E-10 0.346753011358E-10 0.381691518562E-10 0.420150396762E-10 0.462484355193E-10
0.509083843256E-10 0.560378651653E-10 0.616841876387E-10 0.678994282155E-10 0.747409105402E-10
0.822717341321E-10 0.905613563568E-10 0.996862330364E-10 0.109730523607E-09 0.120786867326E-09
0.132957237694E-09 0.146353882958E-09 0.161100361390E-09 0.177332680869E-09 0.195200553292E-09
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0.679089897374E-01 0.742275921150E-01 0.810980702451E-01 0.885627799698E-01 0.966663881443E-01
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0.125931180060E+01 0.133039994532E+01 0.140507777020E+01 0.148339037889E+01 0.156523337962E+01
0.165036569575E+01 0.173867240207E+01 0.183005792332E+01 0.192438179003E+01 0.202145143888E+01
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00
ae wavefunction
0.120330450917E-11 0.132619789060E-11 0.145917455436E-11 0.160324518662E-11 0.175950735019E-11
0.192915416645E-11 0.211348375876E-11 0.231390968992E-11 0.253197216034E-11 0.276935038071E-11
0.302787608120E-11 0.330954822805E-11 0.361654913981E-11 0.395126219134E-11 0.431629107554E-11
0.471448100345E-11 0.514894185308E-11 0.562307356294E-11 0.614059393940E-11 0.670556914104E-11
0.732244708472E-11 0.799609406904E-11 0.873183492905E-11 0.953549706730E-11 0.104134587416E-10
0.113727020288E-10 0.124208709192E-10 0.135663350570E-10 0.148182596586E-10 0.161866822525E-10
0.176825968691E-10 0.193180464509E-10 0.211062242700E-10 0.230615852513E-10 0.251999681779E-10
0.275387298527E-10 0.300968923338E-10 0.328953047340E-10 0.359568207411E-10 0.393064936430E-10
0.429717903472E-10 0.469828267772E-10 0.513726260420E-10 0.561774021574E-10 0.614368717919E-10
0.671945963547E-10 0.734983585275E-10 0.804005751348E-10 0.879587511840E-10 0.962359788737E-10
0.105301485247E-09 0.115231234856E-09 0.126108591432E-09 0.138025045111E-09 0.151081011650E-09
0.165386711376E-09 0.181063133743E-09 0.198243099415E-09 0.217072426077E-09 0.237711210715E-09
0.260335239078E-09 0.285137534409E-09 0.312330061240E-09 0.342145596813E-09 0.374839790106E-09
0.410693424235E-09 0.450014904630E-09 0.493142994185E-09 0.540449820890E-09 0.592344184534E-09
0.649275192939E-09 0.711736258887E-09 0.780269497671E-09 0.855470560816E-09 0.937993950511E-09
0.102855886660E-08 0.112795563239E-08 0.123705276730E-08 0.135680475487E-08 0.148826059847E-08
0.163257321591E-08 0.179100978287E-08 0.196496310298E-08 0.215596411235E-08 0.236569563303E-08
0.259600749906E-08 0.284893319294E-08 0.312670813938E-08 0.343178982904E-08 0.376687995016E-08
0.413494872865E-08 0.453926169940E-08 0.498340915128E-08 0.547133850948E-08 0.600738995502E-08
0.659633559834E-08 0.724342256688E-08 0.795442039093E-08 0.873567312820E-08 0.959415668501E-08
0.105375418680E-07 0.115742637269E-07 0.127135978223E-07 0.139657441081E-07 0.153419191856E-07
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0.269876234622E-07 0.296555477857E-07 0.325884124817E-07 0.358126048258E-07 0.393571441581E-07
0.432539444711E-07 0.475381031973E-07 0.522482187693E-07 0.574267398227E-07 0.631203491762E-07
0.693803860748E-07 0.762633104604E-07 0.838312134696E-07 0.921523787202E-07 0.101301899471E-06
0.111362357142E-06 0.122424567316E-06 0.134588399902E-06 0.147963680783E-06 0.162671183055E-06
0.178843716683E-06 0.196627326335E-06 0.216182608069E-06 0.237686156628E-06 0.261332156226E-06
0.287334128997E-06 0.315926856646E-06 0.347368492361E-06 0.381942881758E-06 0.419962113388E-06
0.461769321409E-06 0.507741765205E-06 0.558294213127E-06 0.613882660226E-06 0.675008412681E-06
0.742222574906E-06 0.816130978652E-06 0.897399597445E-06 0.986760493657E-06 0.108501835023E-05
0.119305764414E-05 0.131185052393E-05 0.144246545996E-05 0.158607674249E-05 0.174397490960E-05
0.191757819562E-05 0.210844509838E-05 0.231828817374E-05 0.254898917593E-05 0.280261567351E-05
0.308143928290E-05 0.338795567536E-05 0.372490652746E-05 0.409530360154E-05 0.450245516000E-05
0.494999493651E-05 0.544191390805E-05 0.598259513454E-05 0.657685195764E-05 0.722996987756E-05
0.794775245596E-05 0.873657162569E-05 0.960342282267E-05 0.105559853939E-04 0.116026887771E-04
0.127527849916E-04 0.140164280325E-04 0.154047608086E-04 0.169300103283E-04 0.186055918963E-04
0.204462231553E-04 0.224680488811E-04 0.246887775178E-04 0.271278305324E-04 0.298065057566E-04
0.327481559931E-04 0.359783842699E-04 0.395252572501E-04 0.434195384325E-04 0.476949429212E-04
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0.207714662344E-02 0.227102128260E-02 0.248252063316E-02 0.271318934333E-02 0.296470059493E-02
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pseudo wavefunction
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ae wavefunction
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End of Dataset