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 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00
End of Dataset
PAW_PBE F_GW_new 19Mar2012
7.00000000000000
parameters from PSCTR are:
VRHFIN =F: s2p5
LEXCH = PE
EATOM = 659.6475 eV, 48.4827 Ry
TITEL = PAW_PBE F_GW_new 19Mar2012
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.800 partial core radius
POMASS = 18.998; ZVAL = 7.000 mass and valenz
RCORE = 1.600 outmost cutoff radius
RWIGS = 1.600; RWIGS = 0.847 wigner-seitz radius (au A)
ENMAX = 487.698; ENMIN = 365.773 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 1155.086
RMAX = 1.631 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.641 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 -663.3661 2.0000
2 0 0.50 -29.8995 2.0000
2 1 0.50 -11.1114 5.0000
3 2 1.50 -12.2452 0.0000
4 3 2.50 -12.2452 0.0000
Description
l E TYP RCUT TYP RCUT
0 -29.8995019 23 1.150
0 -31.2600845 23 1.150
0 231.2990420 23 1.300
1 -11.1113914 23 1.400
1 -12.4719740 23 1.400
1 122.4524340 23 1.400
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
244. 241. 240. 236. 235. 231. 227. 226.
222. 218. 215. 211. 207. 203. 198. 194.
189. 184. 180. 173. 168. 163. 156. 151.
147. 140. 133. 128. 122. 115. 109. 103.
96.8 91.0 85.5 80.1 73.2 68.3 62.2 57.8
52.2 47.1 42.3 37.9 33.8 30.0 26.6 22.7
20.0 16.9 14.1 12.2 10.1 8.33 6.51 5.25
4.19 3.16 2.34 1.71 1.22 0.857 0.588 0.369
0.242 0.146 0.882E-01 0.563E-01 0.389E-01 0.329E-01 0.307E-01 0.299E-01
0.288E-01 0.266E-01 0.230E-01 0.192E-01 0.149E-01 0.111E-01 0.777E-02 0.570E-02
0.429E-02 0.354E-02 0.319E-02 0.295E-02 0.270E-02 0.237E-02 0.197E-02 0.153E-02
0.116E-02 0.916E-03 0.767E-03 0.703E-03 0.655E-03 0.595E-03 0.503E-03 0.397E-03
0.297E-03 0.237E-03 0.208E-03 0.202E-03
END of PSCTR-controll parameters
local part
117.163011291893
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0.93545274E-01 0.93326713E-01 0.93106567E-01 0.92885094E-01 0.92662564E-01
gradient corrections used for XC
5
core charge-density (partial)
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0.93569624E-05 0.11104142E-04 0.12794686E-04 0.14425212E-04 0.15992541E-04
0.17493709E-04 0.18925965E-04 0.20286775E-04 0.21573828E-04 0.22785037E-04
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0.31014540E-04 0.30832482E-04 0.30574351E-04 0.30241994E-04 0.29837417E-04
0.29362776E-04 0.28820369E-04 0.28212632E-04 0.27542123E-04 0.26811522E-04
0.26023616E-04 0.25181295E-04 0.24287539E-04 0.23345414E-04 0.22358058E-04
0.21328675E-04 0.20260526E-04 0.19156918E-04 0.18021197E-04 0.16856737E-04
0.15666936E-04 0.14455199E-04 0.13224937E-04 0.11979555E-04 0.10722442E-04
0.94569664E-05 0.81864662E-05 0.69142404E-05 0.56435425E-05 0.43775723E-05
0.31194693E-05 0.18723054E-05 0.63907835E-06 -0.57729450E-06 -0.17739824E-05
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0.36445550E-05 0.43321755E-05 0.49992886E-05 0.56444922E-05 0.62664585E-05
0.68639368E-05 0.74357549E-05 0.79808216E-05 0.84981279E-05 0.89867482E-05
0.94458422E-05 0.98746550E-05 0.10272518E-04 0.10638851E-04 0.10973158E-04
0.11275032E-04 0.11544155E-04 0.11780292E-04 0.11983296E-04 0.12153105E-04
0.12289741E-04 0.12393309E-04 0.12463995E-04 0.12502067E-04 0.12507870E-04
0.12481824E-04 0.12424426E-04 0.12336242E-04 0.12217911E-04 0.12070136E-04
0.11893687E-04 0.11689393E-04 0.11458143E-04 0.11200883E-04 0.10918610E-04
0.10612371E-04 0.10283258E-04 0.99324073E-05 0.95609944E-05 0.91702301E-05
0.87613578E-05 0.83356500E-05 0.78944044E-05 0.74389403E-05 0.69705953E-05
0.64907218E-05 0.60006828E-05 0.55018490E-05 0.49955952E-05 0.44832964E-05
0.39663247E-05 0.34460460E-05 0.29238163E-05 0.24009789E-05 0.18788608E-05
0.13587699E-05 0.84199176E-06 0.32978697E-06 -0.17661194E-06 -0.67600309E-06
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0.15462665E-05 0.18543881E-05 0.21541009E-05 0.24447521E-05 0.27257196E-05
0.29964133E-05 0.32562756E-05 0.35047831E-05 0.37414469E-05 0.39658140E-05
0.41774674E-05 0.43760271E-05 0.45611503E-05 0.47325323E-05 0.48899062E-05
Kinetic energy density valence
0.26859577E+03 0.26835341E+03 0.26762819E+03 0.26642565E+03 0.26475490E+03
0.26262847E+03 0.26006203E+03 0.25707414E+03 0.25368589E+03 0.24992060E+03
0.24580337E+03 0.24136078E+03 0.23662046E+03 0.23161074E+03 0.22636033E+03
0.22089797E+03 0.21525219E+03 0.20945101E+03 0.20352173E+03 0.19749077E+03
0.19138349E+03 0.18522407E+03 0.17903541E+03 0.17283907E+03 0.16665520E+03
0.16050255E+03 0.15439842E+03 0.14835868E+03 0.14239782E+03 0.13652891E+03
0.13076372E+03 0.12511269E+03 0.11958504E+03 0.11418878E+03 0.10893080E+03
0.10381693E+03 0.98851953E+02 0.94039740E+02 0.89383261E+02 0.84884660E+02
0.80545320E+02 0.76365917E+02 0.72346478E+02 0.68486439E+02 0.64784693E+02
0.61239648E+02 0.57849268E+02 0.54611128E+02 0.51522451E+02 0.48580152E+02
0.45780880E+02 0.43121049E+02 0.40596880E+02 0.38204425E+02 0.35939603E+02
0.33798227E+02 0.31776027E+02 0.29868676E+02 0.28071811E+02 0.26381053E+02
0.24792026E+02 0.23300370E+02 0.21901763E+02 0.20591928E+02 0.19366646E+02
0.18221771E+02 0.17153233E+02 0.16157054E+02 0.15229347E+02 0.14366329E+02
0.13564323E+02 0.12819764E+02 0.12129200E+02 0.11489299E+02 0.10896846E+02
0.10348750E+02 0.98420432E+01 0.93738780E+01 0.89415318E+01 0.85424042E+01
0.81740165E+01 0.78340105E+01 0.75201470E+01 0.72303039E+01 0.69624742E+01
0.67147636E+01 0.64853879E+01 0.62726703E+01 0.60750386E+01 0.58910221E+01
0.57192485E+01 0.55584404E+01 0.54074126E+01 0.52650680E+01 0.51303946E+01
0.50024619E+01 0.48804175E+01 0.47634836E+01 0.46509534E+01 0.45421877E+01
0.44366115E+01 0.43337104E+01 0.42330277E+01 0.41341606E+01 0.40367569E+01
0.39405122E+01 0.38451667E+01 0.37505018E+01 0.36563373E+01 0.35625288E+01
0.34689645E+01 0.33755625E+01 0.32822685E+01 0.31890531E+01 0.30959091E+01
0.30028497E+01 0.29099059E+01 0.28171244E+01 0.27245657E+01 0.26323022E+01
0.25404160E+01 0.24489980E+01 0.23581452E+01 0.22679602E+01 0.21785490E+01
0.20900202E+01 0.20024836E+01 0.19160488E+01 0.18308249E+01 0.17469185E+01
0.16644338E+01 0.15834713E+01 0.15041273E+01 0.14264932E+01 0.13506549E+01
0.12766928E+01 0.12046805E+01 0.11346855E+01 0.10667682E+01 0.10009822E+01
0.93737364E+00 0.87598173E+00 0.81683821E+00 0.75996764E+00 0.70538737E+00
0.65310764E+00 0.60313177E+00 0.55545631E+00 0.51007124E+00 0.46696021E+00
0.42610082E+00 0.38746489E+00 0.35101878E+00 0.31672369E+00 0.28453602E+00
0.25440771E+00 0.22628657E+00 0.20011671E+00 0.17583882E+00 0.15339061E+00
0.13270715E+00 0.11372122E+00 0.96363723E-01 0.80563976E-01 0.66250105E-01
0.53349372E-01 0.41788500E-01 0.31493994E-01 0.22392446E-01 0.14410827E-01
0.74767606E-02 0.15187857E-02 -0.35333978E-02 -0.77487011E-02 -0.11194435E-01
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0.44373032E-02 0.51156254E-02 0.56709991E-02 0.61040207E-02 0.64166133E-02
0.66119029E-02 0.66940963E-02 0.66683588E-02 0.65406958E-02 0.63178353E-02
0.60071140E-02 0.56163671E-02 0.51538220E-02 0.46279959E-02 0.40475987E-02
0.34214405E-02 0.27583448E-02 0.20670668E-02 0.13562176E-02 0.63419450E-03
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0.54846702E-02 0.55755307E-02 0.56267445E-02 0.56387726E-02 0.56123420E-02
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0.47169658E-02 0.44611162E-02 0.41804679E-02 0.38774517E-02 0.35545959E-02
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0.49065100E-03 0.71298957E-03 0.92573683E-03 0.11277562E-02 0.13180073E-02
0.14955503E-02 0.16595495E-02 0.18092764E-02 0.19441115E-02 0.20635458E-02
0.21671816E-02 0.22547318E-02 0.23260197E-02 0.23809770E-02 0.24196416E-02
0.24421550E-02 0.24487586E-02 0.24397900E-02 0.24156781E-02 0.23769382E-02
0.23241667E-02 0.22580351E-02 0.21792841E-02 0.20887166E-02 0.19871917E-02
0.18756171E-02 0.17549427E-02 0.16261527E-02 0.14902593E-02 0.13482947E-02
0.12013047E-02 0.10503410E-02 0.89645476E-03 0.74068957E-03 0.58407518E-03
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0.52701999E-03 0.58550083E-03 0.63875132E-03 0.68658607E-03 0.72885930E-03
0.76546470E-03 0.79633494E-03 0.82144107E-03 0.84079156E-03 0.85443118E-03
0.86243971E-03 0.86493038E-03 0.86204821E-03 0.85396811E-03 0.84089291E-03
0.82305124E-03 0.80069530E-03 0.77409850E-03 0.74355312E-03 0.70936782E-03
0.67186516E-03 0.63137913E-03 0.58825261E-03 0.54283486E-03 0.49547913E-03
0.44654018E-03 0.39637194E-03 0.34532529E-03 0.29374578E-03 0.24197162E-03
0.19033167E-03 0.13914359E-03 0.88712117E-04 0.39327493E-04 -0.87359967E-05
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0.18828249E-03 0.19145267E-03 0.19341590E-03 0.19422212E-03 0.19392661E-03
0.19258941E-03 0.19027454E-03 0.18704940E-03 0.18298403E-03 0.17815047E-03
0.17262210E-03 0.16647299E-03 0.15977732E-03 0.15260872E-03 0.14503980E-03
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0.95027035E-04 0.86499254E-04 0.78059297E-04 0.69751585E-04 0.61616150E-04
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0.58230316E-05 0.63316529E-05 0.68154184E-05 0.72743565E-05 0.77085012E-05
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0.11166495E-04 0.11143473E-04 0.11088329E-04 0.11000284E-04 0.10878579E-04
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0.71733617E-05 0.66191477E-05 0.60308274E-05 0.54095968E-05 0.47568804E-05
0.40743352E-05 0.33638534E-05 0.26275623E-05 0.18678233E-05 0.10872273E-05
atomic pseudo charge-density
0.70000000E+01 0.69931699E+01 0.69727436E+01 0.69389118E+01 0.68919874E+01
0.68323975E+01 0.67606737E+01 0.66774398E+01 0.65833987E+01 0.64793172E+01
0.63660117E+01 0.62443329E+01 0.61151518E+01 0.59793466E+01 0.58377900E+01
0.56913394E+01 0.55408269E+01 0.53870524E+01 0.52307774E+01 0.50727203E+01
0.49135534E+01 0.47539004E+01 0.45943361E+01 0.44353857E+01 0.42775258E+01
0.41211855E+01 0.39667481E+01 0.38145532E+01 0.36648989E+01 0.35180443E+01
0.33742121E+01 0.32335912E+01 0.30963391E+01 0.29625847E+01 0.28324302E+01
0.27059542E+01 0.25832133E+01 0.24642443E+01 0.23490664E+01 0.22376831E+01
0.21300833E+01 0.20262438E+01 0.19261300E+01 0.18296977E+01 0.17368941E+01
0.16476592E+01 0.15619268E+01 0.14796249E+01 0.14006776E+01 0.13250050E+01
0.12525243E+01 0.11831502E+01 0.11167961E+01 0.10533737E+01 0.99279415E+00
0.93496832E+00 0.87980698E+00 0.82722130E+00 0.77712310E+00 0.72942507E+00
0.68404100E+00 0.64088599E+00 0.59987661E+00 0.56093100E+00 0.52396902E+00
0.48891234E+00 0.45568450E+00 0.42421101E+00 0.39441933E+00 0.36623897E+00
0.33960146E+00 0.31444040E+00 0.29069143E+00 0.26829225E+00 0.24718259E+00
0.22730418E+00 0.20860078E+00 0.19101806E+00 0.17450366E+00 0.15900709E+00
0.14447972E+00 0.13087474E+00 0.11814708E+00 0.10625343E+00 0.95152140E-01
0.84803204E-01 0.75168199E-01 0.66210244E-01 0.57893956E-01 0.50185399E-01
0.43052042E-01 0.36462713E-01 0.30387554E-01 0.24797978E-01 0.19666624E-01
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0.61282219E-03 0.56987984E-03 0.52575575E-03 0.48083077E-03 0.43546178E-03
0.38998165E-03 0.34469938E-03 0.29990024E-03 0.25584609E-03 0.21277569E-03
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0.55017325E-04 0.49774261E-04 0.44427618E-04 0.39013809E-04 0.33568205E-04
0.28124981E-04 0.22716960E-04 0.17375489E-04 0.12130314E-04 0.70094721E-05
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0.94489603E-05 0.11325746E-04 0.13073438E-04 0.14685365E-04 0.16155873E-04
0.17480328E-04 0.18655109E-04 0.19677603E-04 0.20546189E-04 0.21260216E-04
0.21819978E-04 0.22226687E-04 0.22482437E-04 0.22590165E-04 0.22553608E-04
0.22377264E-04 0.22066334E-04 0.21626680E-04 0.21064765E-04 0.20387600E-04
0.19602688E-04 0.18717964E-04 0.17741738E-04 0.16682632E-04 0.15549523E-04
0.14351484E-04 0.13097722E-04 0.11797520E-04 0.10460185E-04 0.90949853E-05
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23.6215748572365 T
Non local Part
0 3 0.863216899448533
10.9720314486078 11.0589229398928 1.82058018223459
11.0589229398928 11.1465780108404 1.80007518496734
1.82058018223459 1.80007518496734 -5.30734725764945
Reciprocal Space Part
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Real Space Part
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Reciprocal Space Part
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-0.12510565E+03 -0.11457277E+03 -0.10312836E+03 -0.90960489E+02 -0.78266836E+02
-0.65250700E+02 -0.52116963E+02 -0.39068117E+02 -0.26300405E+02 -0.14000181E+02
-0.23405471E+01 0.85216597E+01 0.18448482E+02 0.27323001E+02 0.35051015E+02
0.41562211E+02 0.46810806E+02 0.50775680E+02 0.53459988E+02 0.54890292E+02
0.55115229E+02 0.54203772E+02 0.52243121E+02 0.49336285E+02 0.45599420E+02
0.41158979E+02 0.36148752E+02 0.30706853E+02 0.24972734E+02 0.19084275E+02
Real Space Part
-0.66226458E+04 -0.66079611E+04 -0.65640118E+04 -0.64911141E+04 -0.63897920E+04
-0.62607745E+04 -0.61049900E+04 -0.59235604E+04 -0.57177932E+04 -0.54891727E+04
-0.52393496E+04 -0.49701293E+04 -0.46834595E+04 -0.43814160E+04 -0.40661885E+04
-0.37400638E+04 -0.34054099E+04 -0.30646578E+04 -0.27202836E+04 -0.23747894E+04
-0.20306837E+04 -0.16904621E+04 -0.13565865E+04 -0.10314653E+04 -0.71743304E+03
-0.41673014E+03 -0.13148317E+03 0.13631459E+03 0.38482198E+03 0.61236799E+03
0.81746885E+03 0.99884400E+03 0.11554308E+04 0.12863978E+04 0.13911562E+04
0.14693697E+04 0.15209621E+04 0.15461234E+04 0.15453124E+04 0.15192583E+04
0.14689586E+04 0.13956748E+04 0.13009258E+04 0.11864773E+04 0.10543299E+04
0.90670324E+03 0.74601804E+03 0.57487497E+03 0.39603150E+03 0.21237614E+03
0.26900367E+02 -0.15733090E+03 -0.33721088E+03 -0.50962331E+03 -0.67147604E+03
-0.81973473E+03 -0.95145668E+03 -0.10638242E+04 -0.11541766E+04 -0.12200415E+04
-0.12591630E+04 -0.12695282E+04 -0.12493908E+04 -0.11972907E+04 -0.11120705E+04
-0.99288784E+03 -0.83922304E+03 -0.65088193E+03 -0.42799635E+03 -0.17117334E+03
0.11590544E+03 0.38596800E+03 0.43901455E+03 0.49973280E+03 0.55621987E+03
0.60550177E+03 0.64530032E+03 0.67330390E+03 0.68718101E+03 0.68489967E+03
0.66651137E+03 0.64042095E+03 0.58721260E+03 0.50614013E+03 0.39581242E+03
0.25395094E+03 0.71028826E+02 -0.33211834E+01 -0.78651855E+00 0.14069331E+00
0.70735265E-02 -0.42277011E-02 0.37607432E-03 0.65440721E-04 -0.20855778E-04
0.18249008E-05 0.30333453E-06 -0.11763077E-06 0.17439105E-07 -0.23669348E-21
Reciprocal Space Part
-0.36722958E+00 -0.36783153E+00 -0.36957802E+00 -0.37229265E+00 -0.37568726E+00
-0.37937040E+00 -0.38285904E+00 -0.38559296E+00 -0.38695176E+00 -0.38627371E+00
-0.38287632E+00 -0.37607781E+00 -0.36521911E+00 -0.34968579E+00 -0.32892926E+00
-0.30248688E+00 -0.27000023E+00 -0.23123122E+00 -0.18607555E+00 -0.13457310E+00
-0.76914986E-01 -0.13447106E-01 0.55330085E-01 0.12876553E+00 0.20606525E+00
0.28630367E+00 0.36843826E+00 0.45132739E+00 0.53375083E+00 0.61443259E+00
0.69206561E+00 0.76533768E+00 0.83295810E+00 0.89368444E+00 0.94634888E+00
0.98988341E+00 0.10233434E+01 0.10459292E+01 0.10570047E+01 0.10561131E+01
0.10429893E+01 0.10175680E+01 0.97998871E+00 0.93059576E+00 0.86993490E+00
0.79874548E+00 0.71794882E+00 0.62863291E+00 0.53203371E+00 0.42951346E+00
0.32253652E+00 0.21264305E+00 0.10142128E+00 -0.95211419E-02 -0.11858623E+00
-0.22421435E+00 -0.32491216E+00 -0.41927912E+00 -0.50603199E+00 -0.58402699E+00
-0.65227906E+00 -0.70997787E+00 -0.75650033E+00 -0.79141936E+00 -0.81450880E+00
-0.82574430E+00 -0.82530047E+00 -0.81354407E+00 -0.79102372E+00 -0.75845622E+00
-0.71670988E+00 -0.66678526E+00 -0.60979369E+00 -0.54693409E+00 -0.47946867E+00
-0.40869779E+00 -0.33593487E+00 -0.26248149E+00 -0.18960344E+00 -0.11850808E+00
-0.50323477E-01 0.13920314E-01 0.73307496E-01 0.12705001E+00 0.17449805E+00
0.21514753E+00 0.24864431E+00 0.27478533E+00 0.29351665E+00 0.30492847E+00
0.30924748E+00 0.30682662E+00 0.29813269E+00 0.28373205E+00 0.26427478E+00
0.24047775E+00 0.21310699E+00 0.18295965E+00 0.15084614E+00 0.11757268E+00
Real Space Part
-0.84174928E+01 -0.83734228E+01 -0.82416109E+01 -0.80232538E+01 -0.77203350E+01
-0.73356114E+01 -0.68725917E+01 -0.63355113E+01 -0.57292997E+01 -0.50595437E+01
-0.43324448E+01 -0.35547717E+01 -0.27338075E+01 -0.18772930E+01 -0.99336541E+00
-0.90492425E-01 0.82259643E+00 0.17369824E+01 0.26436328E+01 0.35334789E+01
0.43974957E+01 0.52267833E+01 0.60126494E+01 0.67466922E+01 0.74208826E+01
0.80276469E+01 0.85599467E+01 0.90113577E+01 0.93761450E+01 0.96493356E+01
0.98267859E+01 0.99052446E+01 0.98824102E+01 0.97569806E+01 0.95286972E+01
0.91983794E+01 0.87679509E+01 0.82404570E+01 0.76200706E+01 0.69120887E+01
0.61229169E+01 0.52600423E+01 0.43319951E+01 0.33482969E+01 0.23193980E+01
0.12566017E+01 0.17197722E+00 -0.92173963E+00 -0.20112554E+01 -0.30828385E+01
-0.41224485E+01 -0.51158717E+01 -0.60488645E+01 -0.69073000E+01 -0.76773192E+01
-0.83454819E+01 -0.88989173E+01 -0.93254711E+01 -0.96138470E+01 -0.97537413E+01
-0.97359665E+01 -0.95525636E+01 -0.91969002E+01 -0.86637527E+01 -0.79493709E+01
-0.70515239E+01 -0.59695251E+01 -0.47042327E+01 -0.32580436E+01 -0.16357449E+01
0.14055478E+00 0.17991383E+01 0.21953537E+01 0.26217814E+01 0.30105173E+01
0.33453583E+01 0.36143817E+01 0.38057165E+01 0.39075860E+01 0.39096454E+01
0.38103246E+01 0.36426131E+01 0.33253706E+01 0.28544563E+01 0.22235654E+01
0.14214327E+01 0.39634393E+00 -0.18525419E-01 -0.43871668E-02 0.78478126E-03
0.39455829E-04 -0.23581936E-04 0.20977265E-05 0.36502555E-06 -0.11633264E-06
0.10179219E-07 0.16919871E-08 -0.65613941E-09 0.97274581E-10 -0.13355101E-23
Non local Part
1 3 0.863216899448533
19.3178924207431 19.7700528350670 -48.4661503298257
19.7700528350670 20.2318499560318 -49.6884474215099
-48.4661503298257 -49.6884474215099 98.3744135343554
Reciprocal Space Part
0.00000000E+00 -0.78613867E+01 -0.15505219E+02 -0.22719243E+02 -0.29301689E+02
-0.35066223E+02 -0.39846551E+02 -0.43500588E+02 -0.45914078E+02 -0.47003602E+02
-0.46718900E+02 -0.45044449E+02 -0.42000268E+02 -0.37641929E+02 -0.32059770E+02
-0.25377319E+02 -0.17748976E+02 -0.93569861E+01 -0.40777620E+00 0.88722743E+01
0.18241531E+02 0.27448180E+02 0.36235561E+02 0.44347664E+02 0.51534653E+02
0.57558309E+02 0.62197279E+02 0.65252009E+02 0.66549277E+02 0.65946195E+02
0.63333642E+02 0.58639002E+02 0.51828204E+02 0.42906968E+02 0.31921276E+02
0.18957022E+02 0.41388743E+01 -0.12371648E+02 -0.30378825E+02 -0.49656080E+02
-0.69949924E+02 -0.90984446E+02 -0.11246624E+03 -0.13408967E+03 -0.15554238E+03
-0.17651093E+03 -0.19668643E+03 -0.21577010E+03 -0.23347860E+03 -0.24954905E+03
-0.26374368E+03 -0.27585394E+03 -0.28570402E+03 -0.29315385E+03 -0.29810123E+03
-0.30048342E+03 -0.30027786E+03 -0.29750219E+03 -0.29221352E+03 -0.28450698E+03
-0.27451360E+03 -0.26239754E+03 -0.24835280E+03 -0.23259933E+03 -0.21537889E+03
-0.19695046E+03 -0.17758545E+03 -0.15756281E+03 -0.13716410E+03 -0.11666857E+03
-0.96348480E+02 -0.76464580E+02 -0.57261969E+02 -0.38966328E+02 -0.21780622E+02
-0.58823070E+01 0.85789008E+01 0.21482679E+02 0.32739151E+02 0.42289339E+02
0.50105016E+02 0.56187994E+02 0.60568862E+02 0.63305230E+02 0.64479517E+02
0.64196357E+02 0.62579670E+02 0.59769483E+02 0.55918563E+02 0.51188943E+02
0.45748412E+02 0.39767037E+02 0.33413798E+02 0.26853390E+02 0.20243249E+02
0.13730868E+02 0.74514339E+01 0.15258233E+01 -0.39410105E+01 -0.88612477E+01
Real Space Part
0.00000000E+00 -0.41465905E+03 -0.82654378E+03 -0.12328985E+04 -0.16310048E+04
-0.20181997E+04 -0.23918939E+04 -0.27495897E+04 -0.30888976E+04 -0.34075538E+04
-0.37034357E+04 -0.39745774E+04 -0.42191841E+04 -0.44356461E+04 -0.46225508E+04
-0.47786948E+04 -0.49030937E+04 -0.49949919E+04 -0.50538699E+04 -0.50794512E+04
-0.50717067E+04 -0.50308588E+04 -0.49573828E+04 -0.48520071E+04 -0.47157117E+04
-0.45497249E+04 -0.43555178E+04 -0.41347971E+04 -0.38894963E+04 -0.36217642E+04
-0.33339514E+04 -0.30285959E+04 -0.27084045E+04 -0.23762346E+04 -0.20350714E+04
-0.16880054E+04 -0.13382063E+04 -0.98889552E+03 -0.64331739E+03 -0.30470803E+03
0.23736811E+02 0.33889527E+03 0.63775381E+03 0.91744239E+03 0.11752699E+04
0.14087595E+04 0.16156838E+04 0.17940984E+04 0.19423744E+04 0.20592291E+04
0.21437530E+04 0.21954351E+04 0.22141826E+04 0.22003373E+04 0.21546859E+04
0.20784655E+04 0.19733615E+04 0.18414993E+04 0.16854286E+04 0.15080994E+04
0.13128303E+04 0.11032685E+04 0.88334113E+03 0.65719874E+03 0.42915081E+03
0.20359347E+03 -0.15069522E+02 -0.22251219E+03 -0.41457695E+03 -0.58736955E+03
-0.73735716E+03 -0.86146837E+03 -0.95719351E+03 -0.10226835E+04 -0.10568469E+04
-0.10594434E+04 -0.10311694E+04 -0.97373827E+03 -0.88995453E+03 -0.78377159E+03
-0.66034560E+03 -0.52607489E+03 -0.38862113E+03 -0.25693098E+03 -0.14122815E+03
-0.52968005E+02 -0.44294261E+01 0.53228567E+00 0.12423786E+00 -0.22223807E-01
-0.11173288E-02 0.66780442E-03 -0.59404410E-04 -0.10336966E-04 0.32943627E-05
-0.28825992E-06 -0.47914490E-07 0.18580866E-07 -0.27546676E-08 0.38353110E-22
Reciprocal Space Part
0.00000000E+00 0.76682392E+01 0.15127136E+02 0.22172438E+02 0.28609966E+02
0.34260365E+02 0.38963535E+02 0.42582626E+02 0.45007525E+02 0.46157740E+02
0.45984635E+02 0.44472944E+02 0.41641550E+02 0.37543493E+02 0.32265215E+02
0.25925057E+02 0.18671022E+02 0.10677881E+02 0.21436471E+01 -0.67144752E+01
-0.15664606E+02 -0.24465059E+02 -0.32869466E+02 -0.40632051E+02 -0.47512930E+02
-0.53283348E+02 -0.57730707E+02 -0.60663315E+02 -0.61914724E+02 -0.61347592E+02
-0.58856960E+02 -0.54372901E+02 -0.47862464E+02 -0.39330885E+02 -0.28822030E+02
-0.16418070E+02 -0.22383830E+01 0.13562286E+02 0.30796371E+02 0.49246687E+02
0.68670223E+02 0.88802447E+02 0.10936203E+03 0.13005591E+03 0.15058458E+03
0.17064745E+03 0.18994835E+03 0.20820078E+03 0.22513303E+03 0.24049309E+03
0.25405299E+03 0.26561279E+03 0.27500403E+03 0.28209248E+03 0.28678029E+03
0.28900745E+03 0.28875252E+03 0.28603262E+03 0.28090275E+03 0.27345439E+03
0.26381345E+03 0.25213764E+03 0.23861325E+03 0.22345154E+03 0.20688460E+03
0.18916108E+03 0.17054152E+03 0.15129368E+03 0.13168782E+03 0.11199194E+03
0.92467310E+02 0.73364157E+02 0.54917646E+02 0.37344295E+02 0.20838798E+02
0.55713510E+01 -0.83144896E+01 -0.20703392E+02 -0.31509260E+02 -0.40675658E+02
-0.48175677E+02 -0.54011243E+02 -0.58211906E+02 -0.60833147E+02 -0.61954262E+02
-0.61675864E+02 -0.60117070E+02 -0.57412448E+02 -0.53708787E+02 -0.49161757E+02
-0.43932539E+02 -0.38184490E+02 -0.32079905E+02 -0.25776952E+02 -0.19426818E+02
-0.13171129E+02 -0.71396835E+01 -0.14485289E+01 0.38015852E+01 0.85263684E+01
Real Space Part
0.00000000E+00 0.39940629E+03 0.79614371E+03 0.11875613E+04 0.15710439E+04
0.19440298E+04 0.23040279E+04 0.26486351E+04 0.29755529E+04 0.32826028E+04
0.35677426E+04 0.38290807E+04 0.40648899E+04 0.42736209E+04 0.44539140E+04
0.46046105E+04 0.47247626E+04 0.48136420E+04 0.48707479E+04 0.48958126E+04
0.48888069E+04 0.48499429E+04 0.47796761E+04 0.46787056E+04 0.45479721E+04
0.43886554E+04 0.42021685E+04 0.39901514E+04 0.37544618E+04 0.34971649E+04
0.32205200E+04 0.29269664E+04 0.26191064E+04 0.22996864E+04 0.19715770E+04
0.16377492E+04 0.13012507E+04 0.96517955E+03 0.63265544E+03 0.30679071E+03
-0.93409458E+01 -0.31273660E+03 -0.60049725E+03 -0.86986160E+03 -0.11182401E+04
-0.13432491E+04 -0.15427443E+04 -0.17148534E+04 -0.18580073E+04 -0.19709692E+04
-0.20528614E+04 -0.21031887E+04 -0.21218581E+04 -0.21091942E+04 -0.20659494E+04
-0.19933088E+04 -0.18928886E+04 -0.17667283E+04 -0.16172750E+04 -0.14473610E+04
-0.12601730E+04 -0.10592139E+04 -0.84825586E+03 -0.63128634E+03 -0.41244574E+03
-0.19595822E+03 0.13944332E+02 0.21310432E+03 0.39752553E+03 0.56346440E+03
0.70752424E+03 0.82675138E+03 0.91873158E+03 0.98168509E+03 0.10145598E+04
0.10171211E+04 0.99003487E+03 0.93494323E+03 0.85453720E+03 0.75261155E+03
0.63411675E+03 0.50519692E+03 0.37321022E+03 0.24674964E+03 0.13563550E+03
0.50871767E+02 0.42537790E+01 -0.51138012E+00 -0.11935812E+00 0.21350912E-01
0.10734430E-02 -0.64157476E-03 0.57071156E-04 0.99309562E-05 -0.31649685E-05
0.27693781E-06 0.46032530E-07 -0.17851057E-07 0.26464712E-08 -0.36161504E-22
Reciprocal Space Part
0.00000000E+00 -0.61191296E-02 -0.10365128E-01 -0.10933812E-01 -0.61571348E-02
0.54330981E-02 0.25046618E-01 0.53582709E-01 0.91586210E-01 0.13921267E+00
0.19620364E+00 0.26187278E+00 0.33510329E+00 0.41435688E+00 0.49769412E+00
0.58280597E+00 0.66705577E+00 0.74753087E+00 0.82110283E+00 0.88449491E+00
0.93435532E+00 0.96733464E+00 0.98016572E+00 0.96974418E+00 0.93320770E+00
0.86801239E+00 0.77200422E+00 0.64348414E+00 0.48126504E+00 0.28471939E+00
0.53816247E-01 -0.21085332E+00 -0.50806308E+00 -0.83595127E+00 -0.11920331E+01
-0.15732265E+01 -0.19758894E+01 -0.23958703E+01 -0.28285688E+01 -0.32690060E+01
-0.37119040E+01 -0.41517721E+01 -0.45829983E+01 -0.49999443E+01 -0.53970423E+01
-0.57688916E+01 -0.61103530E+01 -0.64166389E+01 -0.66833984E+01 -0.69067940E+01
-0.70835700E+01 -0.72111107E+01 -0.72874861E+01 -0.73114869E+01 -0.72826456E+01
-0.72012443E+01 -0.70683094E+01 -0.68855931E+01 -0.66555417E+01 -0.63812523E+01
-0.60664180E+01 -0.57152629E+01 -0.53324683E+01 -0.49230923E+01 -0.44924827E+01
-0.40461867E+01 -0.35898579E+01 -0.31291631E+01 -0.26696904E+01 -0.22168600E+01
-0.17758405E+01 -0.13514701E+01 -0.94818633E+00 -0.56996397E+00 -0.22026295E+00
0.98013522E-01 0.38254969E+00 0.63163667E+00 0.84418035E+00 0.10196981E+01
0.11583044E+01 0.12606860E+01 0.13280678E+01 0.13621699E+01 0.13651563E+01
0.13395786E+01 0.12883136E+01 0.12144970E+01 0.11214558E+01 0.10126390E+01
0.89154847E+00 0.76167297E+00 0.62642375E+00 0.48907537E+00 0.35271133E+00
0.22017605E+00 0.94033631E-01 -0.23465903E-01 -0.13041252E+00 -0.22525406E+00
Real Space Part
0.00000000E+00 -0.10251249E+02 -0.20437739E+02 -0.30495129E+02 -0.40359910E+02
-0.49969819E+02 -0.59264246E+02 -0.68184626E+02 -0.76674833E+02 -0.84681553E+02
-0.92154645E+02 -0.99047491E+02 -0.10531732E+03 -0.11092553E+03 -0.11583794E+03
-0.12002512E+03 -0.12346255E+03 -0.12613091E+03 -0.12801620E+03 -0.12910993E+03
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-0.11929170E+03 -0.11508621E+03 -0.11022667E+03 -0.10475526E+03 -0.98719214E+02
-0.92170529E+02 -0.85165618E+02 -0.77764954E+02 -0.70032650E+02 -0.62035991E+02
-0.53844924E+02 -0.45531501E+02 -0.37169278E+02 -0.28832676E+02 -0.20596304E+02
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0.22700766E+02 0.28286760E+02 0.33259130E+02 0.37575831E+02 0.41202228E+02
0.44111748E+02 0.46286457E+02 0.47717550E+02 0.48405762E+02 0.48361643E+02
0.47605732E+02 0.46168585E+02 0.44090641E+02 0.41421950E+02 0.38221717E+02
0.34557671E+02 0.30505259E+02 0.26146652E+02 0.21569578E+02 0.16865970E+02
0.12130455E+02 0.74586878E+01 0.29455367E+01 -0.13168414E+01 -0.52410293E+01
-0.87464505E+01 -0.11761519E+02 -0.14225803E+02 -0.16092164E+02 -0.17328859E+02
-0.17921581E+02 -0.17875335E+02 -0.17216193E+02 -0.15992942E+02 -0.14278372E+02
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-0.22530441E-04 0.13465981E-04 -0.11978636E-05 -0.20844035E-06 0.66429366E-07
-0.58126338E-08 -0.96617449E-09 0.37467494E-09 -0.55546653E-10 0.78760851E-24
Non local Part
2 2 0.863216899448533
6.210281027791752E-002 -11.6923169087527 -11.6923169087527
110.957266691139
Reciprocal Space Part
0.00000000E+00 0.12001413E-01 0.47758894E-01 0.10653722E+00 0.18712771E+00
0.28787296E+00 0.40670058E+00 0.54116546E+00 0.68849938E+00 0.84566706E+00
0.10094275E+01 0.11763990E+01 0.13431268E+01 0.15061519E+01 0.16620790E+01
0.18076435E+01 0.19397742E+01 0.20556523E+01 0.21527647E+01 0.22289501E+01
0.22824380E+01 0.23118790E+01 0.23163666E+01 0.22954499E+01 0.22491363E+01
0.21778860E+01 0.20825970E+01 0.19645818E+01 0.18255361E+01 0.16675008E+01
0.14928179E+01 0.13040813E+01 0.11040833E+01 0.89575938E+00 0.68213028E+00
0.46624488E+00 0.25112340E+00 0.39702843E-01 -0.16521435E+00 -0.36100759E+00
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0.14490696E-01 0.56964614E-01 0.91630607E-01 0.11873715E+00 0.13865696E+00
0.15186898E+00 0.15893949E+00 0.16050278E+00 0.15724182E+00 0.14986945E+00
0.13911039E+00 0.12568451E+00 0.11029152E+00 0.93597464E-01 0.76223066E-01
0.58734149E-01 0.41634110E-01 0.25358518E-01 0.10271745E-01 -0.33344285E-02
-0.15240380E-01 -0.25296546E-01 -0.33419845E-01 -0.39588846E-01 -0.43837896E-01
-0.46250450E-01 -0.46951835E-01 -0.46101672E-01 -0.43886178E-01 -0.40510546E-01
Real Space Part
0.00000000E+00 -0.28043289E-01 -0.11191038E+00 -0.25081494E+00 -0.44345319E+00
-0.68801390E+00 -0.98219245E+00 -0.13232087E+01 -0.17078285E+01 -0.21323893E+01
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-0.11235656E+02 -0.11241462E+02 -0.11179159E+02 -0.11047619E+02 -0.10846324E+02
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-0.45090886E+01 -0.36559858E+01 -0.27807544E+01 -0.18902541E+01 -0.99154011E+00
-0.91790829E-01 0.80176611E+00 0.16819312E+01 0.25416106E+01 0.33738936E+01
0.41721303E+01 0.49300052E+01 0.56416095E+01 0.63015081E+01 0.69048012E+01
0.74471797E+01 0.79249740E+01 0.83351929E+01 0.86755558E+01 0.89445138E+01
0.91412617E+01 0.92657399E+01 0.93186260E+01 0.93013168E+01 0.92159001E+01
0.90651177E+01 0.88523207E+01 0.85814156E+01 0.82568049E+01 0.78833223E+01
0.74661643E+01 0.70108165E+01 0.65229804E+01 0.60084998E+01 0.54732863E+01
0.49232490E+01 0.43642256E+01 0.38019154E+01 0.32418455E+01 0.26895022E+01
0.21488021E+01 0.16143682E+01 0.12694117E+01 0.10676927E+01 0.91498645E+00
0.81387858E+00 0.76338160E+00 0.78809189E+00 0.60789880E+00 0.44037696E+00
0.29274228E+00 0.17210782E+00 0.78646906E-01 0.81426997E-02 -0.95400531E-16
Reciprocal Space Part
0.00000000E+00 0.15578560E-02 0.61899188E-02 0.13771914E-01 0.24101532E-01
0.36885826E-01 0.51761111E-01 0.68285130E-01 0.85942739E-01 0.10415022E+00
0.12226061E+00 0.13957024E+00 0.15532641E+00 0.16873647E+00 0.17897824E+00
0.18521176E+00 0.18659239E+00 0.18228520E+00 0.17148036E+00 0.15340949E+00
0.12736273E+00 0.92706108E-01 0.48898928E-01 -0.44891032E-02 -0.67761583E-01
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-0.65258447E+00 -0.78022489E+00 -0.91424630E+00 -0.10534101E+01 -0.11963180E+01
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-0.58089335E+00 -0.41739769E+00 -0.26252097E+00 -0.11808771E+00 0.14295407E-01
0.13326694E+00 0.23773285E+00 0.32688296E+00 0.40020129E+00 0.45747018E+00
0.49876808E+00 0.52446373E+00 0.53519003E+00 0.53184354E+00 0.51554526E+00
0.48761721E+00 0.44954107E+00 0.40293253E+00 0.34949734E+00 0.29099322E+00
0.22919030E+00 0.16583242E+00 0.10259998E+00 0.41075262E-01 -0.17289020E-01
-0.71197269E-01 -0.11953409E+00 -0.16138461E+00 -0.19603771E+00 -0.22300958E+00
-0.24203408E+00 -0.25306440E+00 -0.25625772E+00 -0.25197068E+00 -0.24073686E+00
Real Space Part
0.00000000E+00 -0.53863070E-01 -0.21504604E+00 -0.48233273E+00 -0.85370475E+00
-0.13263542E+01 -0.18967016E+01 -0.25604185E+01 -0.33124551E+01 -0.41470726E+01
-0.50578801E+01 -0.60378760E+01 -0.70794931E+01 -0.81746487E+01 -0.93147975E+01
-0.10490988E+02 -0.11693925E+02 -0.12914027E+02 -0.14141498E+02 -0.15366392E+02
-0.16578684E+02 -0.17768341E+02 -0.18925392E+02 -0.20040007E+02 -0.21102565E+02
-0.22103729E+02 -0.23034522E+02 -0.23886393E+02 -0.24651293E+02 -0.25321737E+02
-0.25890876E+02 -0.26352555E+02 -0.26701370E+02 -0.26932729E+02 -0.27042895E+02
-0.27029034E+02 -0.26889252E+02 -0.26622628E+02 -0.26229239E+02 -0.25710178E+02
-0.25067565E+02 -0.24304549E+02 -0.23425298E+02 -0.22434991E+02 -0.21339787E+02
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0.24756265E+01 0.37553172E+01 0.49391834E+01 0.60174065E+01 0.69810314E+01
0.78220534E+01 0.85334965E+01 0.91094801E+01 0.95452741E+01 0.98373420E+01
0.99833703E+01 0.99822857E+01 0.98342577E+01 0.95406883E+01 0.91041894E+01
0.85285493E+01 0.78186837E+01 0.69805782E+01 0.60212256E+01 0.49485448E+01
0.37713036E+01 0.24990252E+01 0.11418688E+01 -0.28926449E+00 -0.17813608E+01
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-0.28844907E+01 -0.16401234E+01 -0.37863228E-01 0.45432475E-01 0.54355136E-01
0.31204587E-01 0.18587404E-01 0.85742473E-02 0.87843022E-03 -0.10476691E-16
PAW radial sets
371 0.672240158617203
(5E20.12)
augmentation charges (non sperical)
-0.159311253595E+00 -0.159903500659E+00 -0.159394631210E+00 0.717318715731E-01 0.732715130099E-01
-0.288305223805E+00 -0.494289645196E-02 -0.201611029496E+00 -0.159903500659E+00 -0.160499472265E+00
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0.745102006594E-01 -0.189449259719E+00 0.988585018675E-02 -0.417250117124E-01 0.717318715731E-01
0.720164045063E-01 0.722891310750E-01 0.246317619279E+00 0.254543170300E+00 -0.370139406847E+00
0.321400029599E-01 -0.299462455506E+00 0.732715130099E-01 0.735590981471E-01 0.745102006594E-01
0.254543170300E+00 0.263034032386E+00 -0.383979762725E+00 0.330126377392E-01 -0.311301454178E+00
-0.288305223805E+00 -0.289885657105E+00 -0.189449259719E+00 -0.370139406847E+00 -0.383979762725E+00
0.312530609161E+00 -0.783731591739E-01 0.262749254789E+00 -0.494289645196E-02 -0.504272623961E-02
0.988585018675E-02 0.321400029599E-01 0.330126377392E-01 -0.783731591739E-01 -0.369602226953E-05
-0.795675778060E-01 -0.201611029496E+00 -0.203559999048E+00 -0.417250117124E-01 -0.299462455506E+00
-0.311301454178E+00 0.262749254789E+00 -0.795675778060E-01 0.356860979717E+00
uccopancies in atom
0.199999999993E+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 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.166666666601E+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
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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
grid
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aepotential
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core charge-density
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0.387023482119E+01 0.396955350973E+01 0.406644126917E+01 0.416044088941E+01 0.425107953963E+01
0.433787102106E+01 0.442031836951E+01 0.449791681420E+01 0.457015709559E+01 0.463652913904E+01
0.469652607577E+01 0.474964859591E+01 0.479540961125E+01 0.483333919779E+01 0.486298977987E+01
0.488394150932E+01 0.489580778432E+01 0.489824084381E+01 0.489093736476E+01 0.487364398128E+01
0.484616263702E+01 0.480835567523E+01 0.476015056576E+01 0.470154416359E+01 0.463260639159E+01
0.455348323996E+01 0.446439897673E+01 0.436565746912E+01 0.425764252313E+01 0.414081715999E+01
0.401572176244E+01 0.388297104177E+01 0.374324979740E+01 0.359730746517E+01 0.344595147753E+01
0.329003948790E+01 0.313047054247E+01 0.296817531402E+01 0.280410554317E+01 0.263922286110E+01
0.247448719719E+01 0.231084498403E+01 0.214921740516E+01 0.199048891606E+01 0.183549627391E+01
0.168501828798E+01 0.153976647119E+01 0.140037673133E+01 0.126740220166E+01 0.114130729176E+01
0.102246306484E+01 0.911144125144E+00 0.807527303576E+00 0.711692491955E+00 0.623625914797E+00
0.543225905759E+00 0.470310922142E+00 0.404629206219E+00 0.345869327222E+00 0.293670896885E+00
0.247635001232E+00 0.207334172429E+00 0.172321885926E+00 0.142141579303E+00 0.116335122153E+00
0.944506030768E-01 0.760492779396E-01 0.607115409913E-01 0.480418212123E-01 0.376723555428E-01
0.292658394677E-01 0.225169992247E-01 0.171531666625E-01 0.129339666710E-01 0.965024780412E-02
0.712239920211E-02 0.519820146380E-02 0.375035634944E-02 0.267383104788E-02 0.188313847341E-02
0.130965709935E-02 0.899073704261E-03 0.609011572512E-03 0.406886468822E-03 0.268014176970E-03
0.173977347053E-03 0.111246319700E-03 0.700386802689E-04 0.433954748883E-04 0.264480219031E-04
0.158476636103E-04 0.933113184887E-05 0.539593365021E-05 0.306281222690E-05 0.170547676506E-05
0.931074972511E-06 0.498046568707E-06 0.260870973247E-06 0.133710911041E-06 0.670190757672E-07
0.328258423632E-07 0.157001716712E-07 0.732721229016E-08 0.333413380745E-08 0.147805334390E-08
0.637825044844E-09 0.267699263186E-09 0.109180363681E-09 0.432313370082E-10 0.166035722507E-10
0.617919032448E-11 0.222614337900E-11 0.775560972972E-12 0.261008427229E-12 0.847593417121E-13
0.265287836074E-13 0.799335326899E-14 0.231574157066E-14 0.644243142998E-15 0.171885196175E-15
0.439204694228E-16 0.107331247164E-16 0.250487716711E-17 0.557438645619E-18 0.118109790295E-18
0.237880415178E-19 0.454672492249E-20 0.823314987566E-21 0.140992876632E-21 0.227931452182E-22
0.347195725357E-23 0.497357643381E-24 0.668685960006E-25 0.842057526197E-26 0.991074299019E-27
0.108783973483E-27 0.111105827536E-28 0.105343928884E-29 0.924992012126E-31 0.750315149866E-32
0.560807079047E-33 0.385210622488E-34 0.242500149505E-35 0.139518121330E-36 0.731460099385E-38
0.348408015349E-39 0.150306402355E-40 0.585423477018E-42 0.205179259133E-43 0.644895698232E-45
0.181139726817E-46
kinetic energy-density
0.297513777379E+00 0.301284660963E+00 0.305199018035E+00 0.309262986004E+00 0.313482504605E+00
0.317864579594E+00 0.322416059338E+00 0.327144390631E+00 0.332057677925E+00 0.337164019606E+00
0.342472263003E+00 0.347991806295E+00 0.353732328297E+00 0.359704297140E+00 0.365918557478E+00
0.372386673903E+00 0.379120749953E+00 0.386133566177E+00 0.393438587104E+00 0.401050006914E+00
0.408982766048E+00 0.417252613836E+00 0.425876139180E+00 0.434870822820E+00 0.444255086672E+00
0.454048347490E+00 0.464271071300E+00 0.474944843307E+00 0.486092425923E+00 0.497737799513E+00
0.509906338179E+00 0.522624724259E+00 0.535921189393E+00 0.549825509100E+00 0.564369149496E+00
0.579585296825E+00 0.595509081815E+00 0.612177593920E+00 0.629629966800E+00 0.647907661470E+00
0.667054514061E+00 0.687116796106E+00 0.708143549960E+00 0.730186576049E+00 0.753300798340E+00
0.777544104249E+00 0.802978153061E+00 0.829667813497E+00 0.857682068837E+00 0.887093802008E+00
0.917980255251E+00 0.950423233082E+00 0.984509519489E+00 0.102033080706E+01 0.105798459527E+01
0.109757392058E+01 0.113920819213E+01 0.118300329256E+01 0.122908212118E+01 0.127757493702E+01
0.132862001857E+01 0.138236378947E+01 0.143896167549E+01 0.149857861343E+01 0.156138960577E+01
0.162757965361E+01 0.169734629073E+01 0.177089793439E+01 0.184845642770E+01 0.193025672473E+01
0.201654880858E+01 0.210759733821E+01 0.220368347906E+01 0.230510599237E+01 0.241218135331E+01
0.252524613071E+01 0.264465741695E+01 0.277079412800E+01 0.290405895287E+01 0.304487895987E+01
0.319370804079E+01 0.335102785205E+01 0.351734981844E+01 0.369321720665E+01 0.387920657652E+01
0.407593049229E+01 0.428403903830E+01 0.450422272578E+01 0.473721487675E+01 0.498379399014E+01
0.524478664724E+01 0.552107085782E+01 0.581357863663E+01 0.612329972531E+01 0.645128488792E+01
0.679864994580E+01 0.716657949967E+01 0.755633118107E+01 0.796924011641E+01 0.840672385278E+01
0.887028732944E+01 0.936152662742E+01 0.988213853033E+01 0.104339211764E+02 0.110187849031E+02
0.116387559771E+02 0.122959848720E+02 0.129927530744E+02 0.137314819695E+02 0.145147394072E+02
0.153452499223E+02 0.162259029805E+02 0.171597634095E+02 0.181500807178E+02 0.192003009912E+02
0.203140773805E+02 0.214952826958E+02 0.227480211085E+02 0.240766429964E+02 0.254857571489E+02
0.269802466896E+02 0.285652841167E+02 0.302463472270E+02 0.320292369033E+02 0.339200940332E+02
0.359254187959E+02 0.380520903953E+02 0.403073869630E+02 0.426990078545E+02 0.452350953488E+02
0.479242584131E+02 0.507755975368E+02 0.537987294135E+02 0.570038142992E+02 0.604015830781E+02
0.640033662572E+02 0.678211241001E+02 0.718674764091E+02 0.761557355204E+02 0.806999391239E+02
0.855148846914E+02 0.906161636782E+02 0.960201967795E+02 0.101744275746E+03 0.107806594301E+03
0.114226293398E+03 0.121023495218E+03 0.128219348021E+03 0.135836063369E+03 0.143896959259E+03
0.152426498850E+03 0.161450335294E+03 0.170995348545E+03 0.181089689853E+03 0.191762818541E+03
0.203045542923E+03 0.214970057121E+03 0.227569977046E+03 0.240880373445E+03 0.254937805108E+03
0.269780344261E+03 0.285447603316E+03 0.301980753949E+03 0.319422542836E+03 0.337817301137E+03
0.357210947979E+03 0.377650986940E+03 0.399186493084E+03 0.421868092699E+03 0.445747930857E+03
0.470879630375E+03 0.497318234327E+03 0.525120138853E+03 0.554343008533E+03 0.585045675050E+03
0.617288018899E+03 0.651130832939E+03 0.686635658108E+03 0.723864605533E+03 0.762880150124E+03
0.803744892174E+03 0.846521301725E+03 0.891271422091E+03 0.938056553529E+03 0.986936890506E+03
0.103797113585E+04 0.109121606600E+04 0.114672607591E+04 0.120455265917E+04 0.126474387528E+04
0.132734375462E+04 0.139239166521E+04 0.145992165063E+04 0.152996170434E+04 0.160253301577E+04
0.167764917363E+04 0.175531532512E+04 0.183552730086E+04 0.191827070431E+04 0.200351997196E+04
0.209123740478E+04 0.218137217954E+04 0.227385934762E+04 0.236861882503E+04 0.246555438060E+04
0.256455264946E+04 0.266548214896E+04 0.276819234716E+04 0.287251277273E+04 0.297825218656E+04
0.308519784069E+04 0.319311482397E+04 0.330174553671E+04 0.341080928720E+04 0.352000205395E+04
0.362899641924E+04 0.373744170429E+04 0.384496432033E+04 0.395116836598E+04 0.405563648242E+04
0.415793099389E+04 0.425759534775E+04 0.435415587292E+04 0.444712387039E+04 0.453599804610E+04
0.462026729574E+04 0.469941384417E+04 0.477291673555E+04 0.484025567353E+04 0.490091519038E+04
0.495438913337E+04 0.500018543621E+04 0.503783114541E+04 0.506687765805E+04 0.508690612148E+04
0.509753293905E+04 0.509841531549E+04 0.508925676862E+04 0.506981253102E+04 0.503989475164E+04
0.499937741029E+04 0.494820084676E+04 0.488637580957E+04 0.481398692131E+04 0.473119546699E+04
0.463824140333E+04 0.453544450239E+04 0.442320454107E+04 0.430200046152E+04 0.417238843784E+04
0.403499879805E+04 0.389053176699E+04 0.373975201523E+04 0.358348202146E+04 0.342259428043E+04
0.325800241679E+04 0.309065129674E+04 0.292150626243E+04 0.275154165062E+04 0.258172879004E+04
0.241302374498E+04 0.224635500005E+04 0.208261153181E+04 0.192263151027E+04 0.176719209283E+04
0.161700071664E+04 0.147268830086E+04 0.133480465959E+04 0.120381616074E+04 0.108010521466E+04
0.963970634709E+03 0.855627572537E+03 0.755205986711E+03 0.662747627277E+03 0.578202936311E+03
0.501430281676E+03 0.432199876389E+03 0.370203465466E+03 0.315068868643E+03 0.266376769404E+03
0.223676776125E+03 0.186500888578E+03 0.154374081082E+03 0.126822683712E+03 0.103381363721E+03
0.835991880911E+02 0.670449105215E+02 0.533114410441E+02 0.420194096451E+02 0.328197631147E+02
0.253953863559E+02 0.194617901024E+02 0.147669469207E+02 0.110903851042E+02 0.824166705378E+01
0.605838667016E+01 0.440382073920E+01 0.316436348396E+01 0.224686255063E+01 0.157595984430E+01
0.109152313871E+01 0.746235513031E+00 0.503390695159E+00 0.334924397813E+00 0.219695615112E+00
0.142018216748E+00 0.904323817762E-01 0.566975341062E-01 0.349833403161E-01 0.212326981729E-01
0.126700640222E-01 0.742946861465E-02 0.427868216757E-02 0.241877652749E-02 0.134142629443E-02
0.729401466754E-03 0.388624142160E-03 0.202759730228E-03 0.103523381782E-03 0.516899752846E-04
0.252221218393E-04 0.120185014005E-04 0.558840415000E-05 0.253371976095E-05 0.111922124186E-05
0.481284327264E-06 0.201300985812E-06 0.818212891019E-07 0.322900142818E-07 0.123607251507E-07
0.458534793849E-08 0.164671390879E-08 0.571915522352E-09 0.191888404771E-09 0.621281187641E-10
0.193889105064E-10 0.582546219757E-11 0.168301298513E-11 0.466954498056E-12 0.124257485438E-12
0.316696077886E-13 0.772015322040E-14 0.179739056869E-14 0.399062747418E-15 0.843624531765E-16
0.169539661944E-16 0.323362453944E-17 0.584336274735E-18 0.998679401805E-19 0.161135023784E-19
0.244985275379E-20 0.350296653179E-21 0.470122656856E-22 0.590978044258E-23 0.694374734720E-24
0.760898936814E-25 0.775868841607E-26 0.734453465652E-27 0.643885720428E-28 0.521485395183E-29
0.389179489694E-30 0.266920477695E-31 0.167784047500E-32 0.963897149614E-34 0.504611297007E-35
0.240006945975E-36 0.103391217695E-37 0.402110839583E-39 0.140726247833E-40 0.441662883979E-42
0.123869832399E-43
mkinetic energy-density pseudized
0.205591176212E-05 0.219179189948E-05 0.233665268070E-05 0.249108765803E-05 0.265572961299E-05
0.283125314917E-05 0.301837745629E-05 0.321786925704E-05 0.343054594867E-05 0.365727895212E-05
0.389899728264E-05 0.415669135631E-05 0.443141704816E-05 0.472430001851E-05 0.503654032525E-05
0.536941734095E-05 0.572429499494E-05 0.610262736189E-05 0.650596461970E-05 0.693595940121E-05
0.739437356567E-05 0.788308541778E-05 0.840409740384E-05 0.895954431652E-05 0.955170204203E-05
0.101829968852E-04 0.108560155111E-04 0.115735155435E-04 0.123384368642E-04 0.131539136583E-04
0.140232872569E-04 0.149501198273E-04 0.159382089688E-04 0.169916032727E-04 0.181146189112E-04
0.193118573226E-04 0.205882240644E-04 0.219489489141E-04 0.233996072969E-04 0.249461431310E-04
0.265948931813E-04 0.283526130243E-04 0.302265047276E-04 0.322242463601E-04 0.343540234511E-04
0.366245625303E-04 0.390451668829E-04 0.416257546692E-04 0.443768995623E-04 0.473098740728E-04
0.504366957360E-04 0.537701763525E-04 0.573239744819E-04 0.611126514076E-04 0.651517307990E-04
0.694577623172E-04 0.740483894253E-04 0.789424216789E-04 0.841599117957E-04 0.897222378178E-04
0.956521907047E-04 0.101974067715E-03 0.108713771961E-03 0.115898918540E-03 0.123558947682E-03
0.131725245378E-03 0.140431271975E-03 0.149712699272E-03 0.159607556679E-03 0.170156387035E-03
0.181402412718E-03 0.193391712743E-03 0.206173411557E-03 0.219799880313E-03 0.234326951447E-03
0.249814147434E-03 0.266324924667E-03 0.283926933446E-03 0.302692295152E-03 0.322697897745E-03
0.344025710780E-03 0.366763121249E-03 0.391003291614E-03 0.416845541501E-03 0.444395754621E-03
0.473766812579E-03 0.505079057352E-03 0.538460784331E-03 0.574048767942E-03 0.611988822005E-03
0.652436397119E-03 0.695557217522E-03 0.741527960043E-03 0.790536977908E-03 0.842785072383E-03
0.898486315400E-03 0.957868926546E-03 0.102117620799E-02 0.108866754120E-02 0.116061944948E-02
0.123732673081E-02 0.131910366536E-02 0.140628530298E-02 0.149922883561E-02 0.159831506043E-02
0.170394993965E-02 0.181656626334E-02 0.193662542214E-02 0.206461929701E-02 0.220107227393E-02
0.234654339150E-02 0.250162863058E-02 0.266696335506E-02 0.284322491382E-02 0.303113541458E-02
0.323146468096E-02 0.344503340473E-02 0.367271650628E-02 0.391544671696E-02 0.417421839796E-02
0.445009161128E-02 0.474419645950E-02 0.505773771198E-02 0.539199973646E-02 0.574835175607E-02
0.612825345338E-02 0.653326094416E-02 0.696503314531E-02 0.742533856295E-02 0.791606252822E-02
0.843921491037E-02 0.899693833854E-02 0.959151696557E-02 0.102253858097E-01 0.109011407121E-01
0.116215489503E-01 0.123895605516E-01 0.132083203510E-01 0.140811808443E-01 0.150117158867E-01
0.160037352937E-01 0.170613004031E-01 0.181887406606E-01 0.193906712966E-01 0.206720121656E-01
0.220380078239E-01 0.234942489264E-01 0.250466950293E-01 0.267016988903E-01 0.284660323631E-01
0.303469139909E-01 0.323520384094E-01 0.344896076766E-01 0.367683646546E-01 0.391976285769E-01
0.417873329417E-01 0.445480658832E-01 0.474911131795E-01 0.506285040680E-01 0.539730600489E-01
0.575384468685E-01 0.613392298864E-01 0.653909330438E-01 0.697101016617E-01 0.743143693142E-01
0.792225290351E-01 0.844546091328E-01 0.900319539046E-01 0.959773095595E-01 0.102314915675E+00
0.109070602538E+00 0.116271894728E+00 0.123948121341E+00 0.132130533261E+00 0.140852427898E+00
0.150149281874E+00 0.160058892126E+00 0.170621525924E+00 0.181880080365E+00 0.193880251890E+00
0.206670716410E+00 0.220303320689E+00 0.234833285608E+00 0.250319422016E+00 0.266824359865E+00
0.284414791395E+00 0.303161729126E+00 0.323140779487E+00 0.344432432904E+00 0.367122371225E+00
0.391301793388E+00 0.417067760232E+00 0.444523559423E+00 0.473779091441E+00 0.504951277625E+00
0.538164491256E+00 0.573551012674E+00 0.611251509424E+00 0.651415542402E+00 0.694202098944E+00
0.739780153783E+00 0.788329258704E+00 0.840040161702E+00 0.895115456304E+00 0.953770261629E+00
0.101623293359E+01 0.108274580748E+01 0.115356597186E+01 0.122896607366E+01 0.130923515368E+01
0.139467951161E+01 0.148562359926E+01 0.158241093980E+01 0.168540507065E+01 0.179499050660E+01
0.191157371919E+01 0.203558412700E+01 0.216747509101E+01 0.230772490730E+01 0.245683778831E+01
0.261534482208E+01 0.278380489703E+01 0.296280557759E+01 0.315296391383E+01 0.335492716512E+01
0.356937341512E+01 0.379701205161E+01 0.403858408097E+01 0.429486224273E+01 0.456665088457E+01
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-0.233146404367E+02
core charge-density (pseudized)
0.237636973465E-08 0.253342970771E-08 0.270087015072E-08 0.287937713379E-08 0.306968207102E-08
0.327256471744E-08 0.348885636394E-08 0.371944324340E-08 0.396527016194E-08 0.422734437020E-08
0.450673969037E-08 0.480460091613E-08 0.512214850331E-08 0.546068357054E-08 0.582159323050E-08
0.620635627342E-08 0.661654922631E-08 0.705385281256E-08 0.752005883860E-08 0.801707753554E-08
0.854694538622E-08 0.911183346945E-08 0.971405635574E-08 0.103560815911E-07 0.110405398073E-07
0.117702355010E-07 0.125481585244E-07 0.133774963363E-07 0.142616470620E-07 0.152042334168E-07
0.162091175499E-07 0.172804168687E-07 0.184225209100E-07 0.196401093250E-07 0.209381710540E-07
0.223220247679E-07 0.237973406611E-07 0.253701636838E-07 0.270469383112E-07 0.288345349484E-07
0.307402780815E-07 0.327719762884E-07 0.349379542336E-07 0.372470867778E-07 0.397088353409E-07
0.423332866694E-07 0.451311941654E-07 0.481140219472E-07 0.512939918221E-07 0.546841333633E-07
0.582983372972E-07 0.621514124182E-07 0.662591462661E-07 0.706383698127E-07 0.753070264246E-07
0.802842453831E-07 0.855904202638E-07 0.912472924953E-07 0.972780404422E-07 0.103707374373E-06
0.110561637709E-06 0.117868914957E-06 0.125659146786E-06 0.133964252700E-06 0.142818261821E-06
0.152257452320E-06 0.162320500059E-06 0.173048637053E-06 0.184485820412E-06 0.196678912447E-06
0.209677872675E-06 0.223535962513E-06 0.238309963511E-06 0.254060409990E-06 0.270851837072E-06
0.288753045091E-06 0.307837381480E-06 0.328183041294E-06 0.349873387584E-06 0.372997292950E-06
0.397649503667E-06 0.423931027870E-06 0.451949549394E-06 0.481819868967E-06 0.513664374555E-06
0.547613542792E-06 0.583806473543E-06 0.622391459800E-06 0.663526595231E-06 0.707380421880E-06
0.754132620673E-06 0.803974747544E-06 0.857111018217E-06 0.913759144831E-06 0.974151227864E-06
0.103853470698E-05 0.110717337472E-05 0.118034845715E-05 0.125835976594E-05 0.134152692656E-05
0.143019068760E-05 0.152471431662E-05 0.162548508824E-05 0.173291587051E-05 0.184744681610E-05
0.196954716525E-05 0.209971716777E-05 0.223849013205E-05 0.238643460942E-05 0.254415672280E-05
0.271230264917E-05 0.289156126601E-05 0.308266697253E-05 0.328640269726E-05 0.350360310422E-05
0.373515801093E-05 0.398201603196E-05 0.424518846331E-05 0.452575342304E-05 0.482486026546E-05
0.514373428667E-05 0.548368174075E-05 0.584609518711E-05 0.623245919073E-05 0.664435639870E-05
0.708347401773E-05 0.755161071906E-05 0.805068399907E-05 0.858273802538E-05 0.914995200059E-05
0.975464907765E-05 0.103993058632E-04 0.110865625474E-04 0.118192337020E-04 0.126003197897E-04
0.134330194322E-04 0.143207424872E-04 0.152671239856E-04 0.162760389884E-04 0.173516184206E-04
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0.483008199570E-04 0.514918770658E-04 0.548936667744E-04 0.585200934223E-04 0.623859771149E-04
0.665071138112E-04 0.709003393231E-04 0.755835974766E-04 0.805760127019E-04 0.858979673321E-04
0.915711839125E-04 0.976188128363E-04 0.104065525644E-03 0.110937614343E-03 0.118263097126E-03
0.126071830890E-03 0.134395630970E-03 0.143268398558E-03 0.152726256250E-03 0.162807692250E-03
0.173553713741E-03 0.185008009994E-03 0.197217125792E-03 0.210230645791E-03 0.224101390483E-03
0.238885624419E-03 0.254643277448E-03 0.271438179688E-03 0.289338311054E-03 0.308416066147E-03
0.328748535376E-03 0.350417803218E-03 0.373511264540E-03 0.398121959968E-03 0.424348931294E-03
0.452297597979E-03 0.482080155798E-03 0.513815998742E-03 0.547632165279E-03 0.583663810125E-03
0.622054702660E-03 0.662957753145E-03 0.706535567892E-03 0.752961034506E-03 0.802417938301E-03
0.855101610957E-03 0.911219612390E-03 0.970992446749E-03 0.103465431334E-02 0.110245389314E-02
0.117465517130E-02 0.125153829609E-02 0.133340047405E-02 0.142055690126E-02 0.151334172988E-02
0.161210906903E-02 0.171723401814E-02 0.182911373076E-02 0.194816850571E-02 0.207484290186E-02
0.220960687183E-02 0.235295690861E-02 0.250541719822E-02 0.266754076960E-02 0.283991063160E-02
0.302314088486E-02 0.321787779425E-02 0.342480080500E-02 0.364462348292E-02 0.387809435596E-02
0.412599763067E-02 0.438915375316E-02 0.466841977977E-02 0.496468951741E-02 0.527889338805E-02
0.561199796564E-02 0.596500512664E-02 0.633895074789E-02 0.673490287711E-02 0.715395929205E-02
0.759724435446E-02 0.806590505422E-02 0.856110612707E-02 0.908402411739E-02 0.963584024386E-02
0.102177319124E-01 0.108308627062E-01 0.114763706683E-01 0.121553546775E-01 0.128688587041E-01
0.136178537192E-01 0.144032170183E-01 0.152257087124E-01 0.160859451308E-01 0.169843688817E-01
0.179212153170E-01 0.188964751625E-01 0.199098530958E-01 0.209607220886E-01 0.220480733784E-01
0.231704620064E-01 0.243259479450E-01 0.255120329625E-01 0.267255935180E-01 0.279628101721E-01
0.292190942300E-01 0.304890126154E-01 0.317662123151E-01 0.330433461322E-01 0.343120019589E-01
0.355626383198E-01 0.367845295535E-01 0.379657246921E-01 0.390930248534E-01 0.401519847787E-01
0.411269449981E-01 0.420011019630E-01 0.427566242987E-01 0.433748240483E-01 0.438363922992E-01
0.441217088152E-01 0.442112350831E-01 0.440859993583E-01 0.437281806391E-01 0.431217957680E-01
0.422534897559E-01 0.411134236376E-01 0.396962463475E-01 0.380021269290E-01 0.360378105540E-01
0.338176461356E-01 0.313645147168E-01 0.287105665401E-01 0.258976513345E-01 0.229773020610E-01
0.200101089813E-01 0.170643012696E-01 0.142133413988E-01 0.115323384827E-01 0.909310735913E-02
0.695774865486E-02 0.517071078373E-02 0.374942787009E-02 0.267383104788E-02 0.188313847341E-02
0.130965709935E-02 0.899073704261E-03 0.609011572512E-03 0.406886468822E-03 0.268014176970E-03
0.173977347053E-03 0.111246319700E-03 0.700386802689E-04 0.433954748883E-04 0.264480219031E-04
0.158476636103E-04 0.933113184887E-05 0.539593365021E-05 0.306281222690E-05 0.170547676506E-05
0.931074972511E-06 0.498046568707E-06 0.260870973247E-06 0.133710911041E-06 0.670190757672E-07
0.328258423632E-07 0.157001716712E-07 0.732721229016E-08 0.333413380745E-08 0.147805334390E-08
0.637825044844E-09 0.267699263186E-09 0.109180363681E-09 0.432313370082E-10 0.166035722507E-10
0.617919032448E-11 0.222614337900E-11 0.775560972972E-12 0.261008427229E-12 0.847593417121E-13
0.265287836074E-13 0.799335326899E-14 0.231574157066E-14 0.644243142998E-15 0.171885196175E-15
0.439204694228E-16 0.107331247164E-16 0.250487716711E-17 0.557438645619E-18 0.118109790295E-18
0.237880415178E-19 0.454672492249E-20 0.823314987566E-21 0.140992876632E-21 0.227931452182E-22
0.347195725357E-23 0.497357643381E-24 0.668685960006E-25 0.842057526197E-26 0.991074299019E-27
0.108783973483E-27 0.111105827536E-28 0.105343928884E-29 0.924992012126E-31 0.750315149866E-32
0.560807079047E-33 0.385210622488E-34 0.242500149505E-35 0.139518121330E-36 0.731460099385E-38
0.348408015349E-39 0.150306402355E-40 0.585423477018E-42 0.205179259133E-43 0.644895698232E-45
0.181139726817E-46
pseudo wavefunction
0.209664701900E-03 0.216482474900E-03 0.223521944863E-03 0.230790320822E-03 0.238295046228E-03
0.246043806575E-03 0.254044537269E-03 0.262305431756E-03 0.270834949914E-03 0.279641826712E-03
0.288735081161E-03 0.298124025546E-03 0.307818274965E-03 0.317827757174E-03 0.328162722757E-03
0.338833755617E-03 0.349851783823E-03 0.361228090796E-03 0.372974326865E-03 0.385102521197E-03
0.397625094122E-03 0.410554869842E-03 0.423905089574E-03 0.437689425104E-03 0.451921992790E-03
0.466617368019E-03 0.481790600134E-03 0.497457227841E-03 0.513633295128E-03 0.530335367692E-03
0.547580549906E-03 0.565386502331E-03 0.583771459806E-03 0.602754250122E-03 0.622354313299E-03
0.642591721499E-03 0.663487199577E-03 0.685062146310E-03 0.707338656306E-03 0.730339542635E-03
0.754088360187E-03 0.778609429799E-03 0.803927863155E-03 0.830069588510E-03 0.857061377234E-03
0.884930871237E-03 0.913706611269E-03 0.943418066149E-03 0.974095662947E-03 0.100577081814E-02
0.103847596979E-02 0.107224461075E-02 0.110711132297E-02 0.114311181293E-02 0.118028294817E-02
0.121866279507E-02 0.125829065782E-02 0.129920711869E-02 0.134145407956E-02 0.138507480484E-02
0.143011396578E-02 0.147661768623E-02 0.152463358985E-02 0.157421084886E-02 0.162540023446E-02
0.167825416875E-02 0.173282677847E-02 0.178917395038E-02 0.184735338852E-02 0.190742467330E-02
0.196944932248E-02 0.203349085421E-02 0.209961485206E-02 0.216788903213E-02 0.223838331247E-02
0.231116988462E-02 0.238632328756E-02 0.246392048401E-02 0.254404093927E-02 0.262676670258E-02
0.271218249112E-02 0.280037577677E-02 0.289143687566E-02 0.298545904069E-02 0.308253855697E-02
0.318277484042E-02 0.328627053956E-02 0.339313164064E-02 0.350346757611E-02 0.361739133670E-02
0.373501958709E-02 0.385647278535E-02 0.398187530630E-02 0.411135556878E-02 0.424504616719E-02
0.438308400722E-02 0.452561044596E-02 0.467277143666E-02 0.482471767813E-02 0.498160476898E-02
0.514359336693E-02 0.531084935324E-02 0.548354400251E-02 0.566185415798E-02 0.584596241253E-02
0.603605729556E-02 0.623233346596E-02 0.643499191127E-02 0.664424015340E-02 0.686029246096E-02
0.708337006851E-02 0.731370140295E-02 0.755152231718E-02 0.779707633143E-02 0.805061488235E-02
0.831239758023E-02 0.858269247451E-02 0.886177632795E-02 0.914993489966E-02 0.944746323730E-02
0.975466597875E-02 0.100718576636E-01 0.103993630546E-01 0.107375174697E-01 0.110866671248E-01
0.114471694872E-01 0.118193936413E-01 0.122037206652E-01 0.126005440203E-01 0.130102699528E-01
0.134333179087E-01 0.138701209618E-01 0.143211262559E-01 0.147867954609E-01 0.152676052435E-01
0.157640477540E-01 0.162766311275E-01 0.168058800019E-01 0.173523360529E-01 0.179165585452E-01
0.184991249022E-01 0.191006312940E-01 0.197216932436E-01 0.203629462529E-01 0.210250464491E-01
0.217086712510E-01 0.224145200570E-01 0.231433149550E-01 0.238958014549E-01 0.246727492442E-01
0.254749529677E-01 0.263032330323E-01 0.271584364360E-01 0.280414376249E-01 0.289531393754E-01
0.298944737055E-01 0.308664028138E-01 0.318699200484E-01 0.329060509055E-01 0.339758540597E-01
0.350804224258E-01 0.362208842534E-01 0.373984042557E-01 0.386141847723E-01 0.398694669679E-01
0.411655320675E-01 0.425037026288E-01 0.438853438531E-01 0.453118649356E-01 0.467847204554E-01
0.483054118075E-01 0.498754886759E-01 0.514965505509E-01 0.531702482890E-01 0.548982857187E-01
0.566824212917E-01 0.585244697798E-01 0.604263040205E-01 0.623898567094E-01 0.644171222419E-01
0.665101586044E-01 0.686710893148E-01 0.709021054135E-01 0.732054675060E-01 0.755835078551E-01
0.780386325249E-01 0.805733235756E-01 0.831901413095E-01 0.858917265666E-01 0.886808030705E-01
0.915601798233E-01 0.945327535473E-01 0.976015111745E-01 0.100769532379E+00 0.104039992151E+00
0.107416163415E+00 0.110901419678E+00 0.114499237715E+00 0.118213200281E+00 0.122046998848E+00
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ae wavefunction
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0.624394375588E-04
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
pseudo wavefunction
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0.209755375274E+00 0.191939545272E+00 0.175090813925E+00 0.159205688081E+00 0.144277092739E+00
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0.739571788326E-01 0.652352393362E-01 0.572905506670E-01 0.500870601568E-01 0.435865332224E-01
0.377489632054E-01 0.325330173644E-01 0.278965043867E-01 0.237968484061E-01 0.201915551337E-01
0.170386570795E-01 0.142971267138E-01 0.119272485789E-01 0.989094362757E-02 0.815204131631E-02
0.667649709866E-02 0.543255490485E-02 0.439085589106E-02 0.352449618639E-02 0.280903753804E-02
0.222247565785E-02
ae wavefunction
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0.230851588900E-06 0.244921174737E-06 0.259790135296E-06 0.275507807736E-06 0.292126457863E-06
0.309701468068E-06 0.328291536638E-06 0.347958888834E-06 0.368769502063E-06 0.390793344932E-06
0.414104631283E-06 0.438782090664E-06 0.464909255644E-06 0.492574767635E-06 0.521872702247E-06
0.552902915230E-06 0.585771410755E-06 0.620590733188E-06 0.657480384063E-06 0.696567265847E-06
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0.985395127421E-06 0.104414486997E-05 0.110643710159E-05 0.117249069612E-05 0.124253829075E-05
0.131682717142E-05 0.139562021334E-05 0.147919688650E-05 0.156785432075E-05 0.166190844715E-05
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0.200548432243E-02 0.213442354071E-02 0.227159200564E-02 0.241750711370E-02 0.257271795205E-02
0.273780715419E-02 0.291339285575E-02 0.310013075487E-02 0.329871628181E-02 0.350988688260E-02
0.373442442153E-02 0.397315770732E-02 0.422696514814E-02 0.449677754037E-02 0.478358099620E-02
0.508842001522E-02 0.541240070498E-02 0.575669415557E-02 0.612253997327E-02 0.651124997784E-02
0.692421206847E-02 0.736289426258E-02 0.782884891186E-02 0.832371709936E-02 0.884923322127E-02
0.940722975648E-02 0.999964222636E-02 0.106285143470E-01 0.112960033749E-01 0.120043856470E-01
0.127560623144E-01 0.135535652676E-01 0.143995632532E-01 0.152968681743E-01 0.162484415734E-01
0.172574012875E-01 0.183270282694E-01 0.194607735626E-01 0.206622654180E-01 0.219353165380E-01
0.232839314279E-01 0.247123138374E-01 0.262248742656E-01 0.278262375047E-01 0.295212501906E-01
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0.419592056165E-01 0.444656591069E-01 0.471133988081E-01 0.499095883957E-01 0.528616794462E-01
0.559774157317E-01 0.592648367646E-01 0.627322804878E-01 0.663883849965E-01 0.702420891700E-01
0.743026320838E-01 0.785795510644E-01 0.830826782374E-01 0.878221354170E-01 0.928083271686E-01
0.980519318747E-01 0.103563890623E+00 0.109355393725E+00 0.115437864675E+00 0.121822941337E+00
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0.167160667275E+00 0.176002427476E+00 0.185244275117E+00 0.194898368815E+00 0.204976694269E+00
0.215491001026E+00 0.226452734080E+00 0.237872960180E+00 0.249762288766E+00 0.262130787475E+00
0.274987892213E+00 0.288342311833E+00 0.302201927501E+00 0.316573686896E+00 0.331463493454E+00
0.346876090913E+00 0.362814943505E+00 0.379282112172E+00 0.396278127285E+00 0.413801858391E+00
0.431850381567E+00 0.450418845054E+00 0.469500333909E+00 0.489085734488E+00 0.509163599746E+00
0.529720016483E+00 0.550738475984E+00 0.572199749886E+00 0.594081773751E+00 0.616359541669E+00
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0.756548743076E+00 0.780637893620E+00 0.804812848704E+00 0.829022486146E+00 0.853213637520E+00
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0.110023666391E+01 0.111900367478E+01 0.113678590303E+01 0.115349698746E+01 0.116905285599E+01
0.118337230994E+01 0.119637761466E+01 0.120799511583E+01 0.121815587619E+01 0.122679631507E+01
0.123385882915E+01 0.123929237390E+01 0.124305298887E+01 0.124510425436E+01 0.124541767056E+01
0.124397295383E+01 0.124075824688E+01 0.123577024215E+01 0.122901421871E+01 0.122050399495E+01
0.121026180016E+01 0.119831806979E+01 0.118471116977E+01 0.116948705673E+01 0.115269888123E+01
0.113440654261E+01 0.111467620333E+01 0.109357977203E+01 0.107119436357E+01 0.104760174434E+01
0.102288777048E+01 0.997141825939E+00 0.970456265567E+00 0.942925868974E+00 0.914647305219E+00
0.885718614571E+00 0.856238702503E+00 0.826306847616E+00 0.796022219689E+00 0.765483404294E+00
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0.438962535827E+00 0.412203426307E+00 0.386206016870E+00 0.361014274765E+00 0.336666377831E+00
0.313194852646E+00 0.290626782130E+00 0.268984064742E+00 0.248283704367E+00 0.228538108767E+00
0.209755375274E+00 0.191939545272E+00 0.175090813925E+00 0.159205688081E+00 0.144277092739E+00
0.130294433919E+00 0.117243632291E+00 0.105107146431E+00 0.938640066114E-01 0.834898792413E-01
0.739571788326E-01 0.652352393362E-01 0.572905506670E-01 0.500870601568E-01 0.435865332224E-01
0.377489632054E-01 0.325330173644E-01 0.278965043867E-01 0.237968484061E-01 0.201915551337E-01
0.170386570795E-01 0.142971267138E-01 0.119272485789E-01 0.989094362757E-02 0.815204131631E-02
0.667649709866E-02 0.543255490485E-02 0.439085589106E-02 0.352449618639E-02 0.280903753804E-02
0.222247565785E-02
pseudo wavefunction
0.126218236914E-07 0.134560302923E-07 0.143453716081E-07 0.152934916241E-07 0.163042751657E-07
0.173818638154E-07 0.185306728831E-07 0.197554094968E-07 0.210610918901E-07 0.224530699636E-07
0.239370472056E-07 0.255191040617E-07 0.272057228486E-07 0.290038143149E-07 0.309207459572E-07
0.329643722073E-07 0.351430666155E-07 0.374657561600E-07 0.399419578242E-07 0.425818175918E-07
0.453961520190E-07 0.483964925537E-07 0.515951327851E-07 0.550051788150E-07 0.586406029586E-07
0.625163009949E-07 0.666481532008E-07 0.710530894181E-07 0.757491584227E-07 0.807556018769E-07
0.860929331705E-07 0.917830214721E-07 0.978491813358E-07 0.104316268230E-06 0.111210780380E-06
0.118560967344E-06 0.126396945756E-06 0.134750822735E-06 0.143656827433E-06 0.153151451288E-06
0.163273597546E-06 0.174064740658E-06 0.185569096221E-06 0.197833802145E-06 0.210909111798E-06
0.224848599908E-06 0.239709382088E-06 0.255552348853E-06 0.272442415117E-06 0.290448786174E-06
0.309645241256E-06 0.330110435842E-06 0.351928223932E-06 0.375188001636E-06 0.399985073459E-06
0.426421042805E-06 0.454604228283E-06 0.484650107531E-06 0.516681790372E-06 0.550830523241E-06
0.587236226954E-06 0.626048070014E-06 0.667425079814E-06 0.711536794233E-06 0.758563956291E-06
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0.153368231590E-05 0.163504700576E-05 0.174311112384E-05 0.185831745043E-05 0.198113803009E-05
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0.400550950967E-05 0.427024287765E-05 0.455247305926E-05 0.485335645412E-05 0.517412589013E-05
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0.144063264059E-04 0.153584703695E-04 0.163735431691E-04 0.174557038346E-04 0.186093862642E-04
0.198393173896E-04 0.211505365412E-04 0.225484160931E-04 0.240386834726E-04 0.256274446239E-04
0.273212090216E-04 0.291269163377E-04 0.310519648706E-04 0.331042418521E-04 0.352921557567E-04
0.376246707465E-04 0.401113433906E-04 0.427623618116E-04 0.455885874176E-04 0.486015993915E-04
0.518137421194E-04 0.552381757516E-04 0.588889301047E-04 0.627809621228E-04 0.669302171356E-04
0.713536941616E-04 0.760695155251E-04 0.810970010705E-04 0.864567472788E-04 0.921707116076E-04
0.982623024015E-04 0.104756474739E-03 0.111679832609E-03 0.119060737830E-03 0.126929426164E-03
0.135318131095E-03 0.144261215772E-03 0.153795313673E-03 0.163959478536E-03 0.174795344201E-03
0.186347294983E-03 0.198662647301E-03 0.211791843276E-03 0.225788657106E-03 0.240710415050E-03
0.256618229919E-03 0.273577251027E-03 0.291656930620E-03 0.310931307863E-03 0.331479311546E-03
0.353385082735E-03 0.376738318666E-03 0.401634639303E-03 0.428175978019E-03 0.456470998000E-03
0.486635536050E-03 0.518793075594E-03 0.553075250791E-03 0.589622383792E-03 0.628584057306E-03
0.670119724788E-03 0.714399360699E-03 0.761604153456E-03 0.811927243850E-03 0.865574511894E-03
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0.127062353115E-02 0.135456546679E-02 0.144405032671E-02 0.153944377360E-02 0.164113554453E-02
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0.580256486213E-01 0.617829394368E-01 0.657780544979E-01 0.700253019289E-01 0.745397479958E-01
0.793372426641E-01 0.844344437135E-01 0.898488389308E-01 0.955987658300E-01 0.101703428262E+00
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0.198634758446E+00 0.210807256881E+00 0.223658848047E+00 0.237218340435E+00 0.251514466569E+00
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ae wavefunction
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0.000000000000E+00
pseudo wavefunction
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0.805771599177E+00 0.578810664311E+00 0.328445292341E+00 0.603176286537E-01 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
ae wavefunction
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0.000000000000E+00
pseudo wavefunction
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0.471631404237E-12 0.519152542947E-12 0.571461867091E-12 0.629041829747E-12 0.692423495513E-12
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0.519887607711E-11 0.572270995731E-11 0.629932484773E-11 0.693403891333E-11 0.763270617238E-11
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0.000000000000E+00
ae wavefunction
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0.000000000000E+00
pseudo 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
ae wavefunction
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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
170.075338972103
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0.61162617E-01 0.60740132E-01 0.60322051E-01 0.59908537E-01 0.59499744E-01
0.59095815E-01 0.58696886E-01 0.58303075E-01 0.57914494E-01 0.57531235E-01
0.57153381E-01 0.56780996E-01 0.56414134E-01 0.56052829E-01 0.55697104E-01
0.55346962E-01 0.55002395E-01 0.54663378E-01 0.54329872E-01 0.54001822E-01
0.53679163E-01 0.53361812E-01 0.53049677E-01 0.52742651E-01 0.52440616E-01
0.52143444E-01 0.51850995E-01 0.51563123E-01 0.51279668E-01 0.51000467E-01
0.50725348E-01 0.50454134E-01 0.50186641E-01 0.49922684E-01 0.49662075E-01
0.49404623E-01 0.49150137E-01 0.48898429E-01 0.48649311E-01 0.48402597E-01
0.48158108E-01 0.47915668E-01 0.47675106E-01 0.47436260E-01 0.47198973E-01
0.46963097E-01 0.46728493E-01 0.46495030E-01 0.46262587E-01 0.46031053E-01
0.45800326E-01 0.45570316E-01 0.45340942E-01 0.45112135E-01 0.44883837E-01
0.44655999E-01 0.44428587E-01 0.44201573E-01 0.43974943E-01 0.43748692E-01
0.43522826E-01 0.43297360E-01 0.43072319E-01 0.42847735E-01 0.42623650E-01
0.42400112E-01 0.42177175E-01 0.41954901E-01 0.41733354E-01 0.41512605E-01
0.41292727E-01 0.41073795E-01 0.40855886E-01 0.40639080E-01 0.40423455E-01
0.40209090E-01 0.39996062E-01 0.39784448E-01 0.39574321E-01 0.39365753E-01
0.39158811E-01 0.38953560E-01 0.38750058E-01 0.38548361E-01 0.38348518E-01
0.38150573E-01 0.37954562E-01 0.37760516E-01 0.37568461E-01 0.37378413E-01
0.37190382E-01 0.37004372E-01 0.36820380E-01 0.36638396E-01 0.36458402E-01
0.36280375E-01 0.36104287E-01 0.35930102E-01 0.35757781E-01 0.35587280E-01
0.35418549E-01 0.35251536E-01 0.35086184E-01 0.34922435E-01 0.34760227E-01
0.34599497E-01 0.34440179E-01 0.34282209E-01 0.34125520E-01 0.33970045E-01
0.33815720E-01 0.33662478E-01 0.33510257E-01 0.33358995E-01 0.33208634E-01
0.33059119E-01 0.32910397E-01 0.32762419E-01 0.32615143E-01 0.32468527E-01
0.32322539E-01 0.32177147E-01 0.32032328E-01 0.31888062E-01 0.31744334E-01
0.31601137E-01 0.31458466E-01 0.31316321E-01 0.31174710E-01 0.31033641E-01
0.30893129E-01 0.30753194E-01 0.30613857E-01 0.30475145E-01 0.30337085E-01
0.30199711E-01 0.30063056E-01 0.29927157E-01 0.29792053E-01 0.29657782E-01
0.29524387E-01 0.29391908E-01 0.29260386E-01 0.29129862E-01 0.29000376E-01
0.28871967E-01 0.28744670E-01 0.28618520E-01 0.28493549E-01 0.28369784E-01
0.28247251E-01 0.28125971E-01 0.28005961E-01 0.27887233E-01 0.27769796E-01
0.27653654E-01 0.27538806E-01 0.27425247E-01 0.27312967E-01 0.27201953E-01
0.27092184E-01 0.26983638E-01 0.26876288E-01 0.26770101E-01 0.26665042E-01
0.26561073E-01 0.26458148E-01 0.26356223E-01 0.26255247E-01 0.26155169E-01
0.26055933E-01 0.25957483E-01 0.25859760E-01 0.25762705E-01 0.25666256E-01
0.25570355E-01 0.25474940E-01 0.25379951E-01 0.25285330E-01 0.25191021E-01
0.25096967E-01 0.25003117E-01 0.24909420E-01 0.24815831E-01 0.24722305E-01
0.24628804E-01 0.24535291E-01 0.24441734E-01 0.24348107E-01 0.24254385E-01
0.24160552E-01 0.24066592E-01 0.23972497E-01 0.23878263E-01 0.23783890E-01
0.23689383E-01 0.23594754E-01 0.23500017E-01 0.23405193E-01 0.23310304E-01
0.23215381E-01 0.23120455E-01 0.23025564E-01 0.22930746E-01 0.22836046E-01
0.22741509E-01 0.22647184E-01 0.22553120E-01 0.22459369E-01 0.22365983E-01
0.22273017E-01 0.22180524E-01 0.22088556E-01 0.21997168E-01 0.21906411E-01
0.21816337E-01 0.21726993E-01 0.21638428E-01 0.21550687E-01 0.21463813E-01
0.21377844E-01 0.21292817E-01 0.21208765E-01 0.21125718E-01 0.21043701E-01
0.20962735E-01 0.20882837E-01 0.20804018E-01 0.20726288E-01 0.20649647E-01
0.20574096E-01 0.20499626E-01 0.20426227E-01 0.20353883E-01 0.20282575E-01
0.20212277E-01 0.20142961E-01 0.20074596E-01 0.20007145E-01 0.19940570E-01
0.19874829E-01 0.19809879E-01 0.19745671E-01 0.19682157E-01 0.19619288E-01
0.19557010E-01 0.19495272E-01 0.19434019E-01 0.19373197E-01 0.19312752E-01
0.19252631E-01 0.19192779E-01 0.19133145E-01 0.19073678E-01 0.19014330E-01
0.18955052E-01 0.18895801E-01 0.18836535E-01 0.18777215E-01 0.18717807E-01
0.18658276E-01 0.18598597E-01 0.18538743E-01 0.18478695E-01 0.18418436E-01
0.18357952E-01 0.18297236E-01 0.18236282E-01 0.18175090E-01 0.18113662E-01
0.18052006E-01 0.17990131E-01 0.17928052E-01 0.17865786E-01 0.17803353E-01
0.17740776E-01 0.17678083E-01 0.17615302E-01 0.17552465E-01 0.17489605E-01
0.17426758E-01 0.17363961E-01 0.17301252E-01 0.17238671E-01 0.17176257E-01
0.17114051E-01 0.17052093E-01 0.16990421E-01 0.16929075E-01 0.16868092E-01
0.16807509E-01 0.16747361E-01 0.16687679E-01 0.16628495E-01 0.16569837E-01
0.16511731E-01 0.16454200E-01 0.16397265E-01 0.16340944E-01 0.16285251E-01
0.16230198E-01 0.16175795E-01 0.16122045E-01 0.16068953E-01 0.16016516E-01
0.15964731E-01 0.15913591E-01 0.15863086E-01 0.15813203E-01 0.15763925E-01
0.15715233E-01 0.15667108E-01 0.15619524E-01 0.15572456E-01 0.15525877E-01
0.15479757E-01 0.15434066E-01 0.15388772E-01 0.15343843E-01 0.15299247E-01
0.15254950E-01 0.15210918E-01 0.15167120E-01 0.15123523E-01 0.15080096E-01
0.15036808E-01 0.14993629E-01 0.14950531E-01 0.14907489E-01 0.14864477E-01
0.14821471E-01 0.14778452E-01 0.14735401E-01 0.14692301E-01 0.14649137E-01
0.14605900E-01 0.14562579E-01 0.14519170E-01 0.14475668E-01 0.14432074E-01
0.14388389E-01 0.14344618E-01 0.14300768E-01 0.14256849E-01 0.14212873E-01
0.14168854E-01 0.14124809E-01 0.14080754E-01 0.14036711E-01 0.13992698E-01
0.13948738E-01 0.13904855E-01 0.13861071E-01 0.13817411E-01 0.13773899E-01
0.13730559E-01 0.13687417E-01 0.13644497E-01 0.13601821E-01 0.13559414E-01
0.13517297E-01 0.13475492E-01 0.13434017E-01 0.13392892E-01 0.13352133E-01
0.13311754E-01 0.13271768E-01 0.13232186E-01 0.13193015E-01 0.13154262E-01
0.13115931E-01 0.13078021E-01 0.13040533E-01 0.13003461E-01 0.12966801E-01
0.12930543E-01 0.12894678E-01 0.12859191E-01 0.12824070E-01 0.12789297E-01
0.12754855E-01 0.12720724E-01 0.12686882E-01 0.12653308E-01 0.12619978E-01
0.12586868E-01 0.12553954E-01 0.12521209E-01 0.12488609E-01 0.12456127E-01
0.12423738E-01 0.12391416E-01 0.12359137E-01 0.12326878E-01 0.12294614E-01
0.12262325E-01 0.12229990E-01 0.12197591E-01 0.12165110E-01 0.12132533E-01
0.12099848E-01 0.12067043E-01 0.12034110E-01 0.12001043E-01 0.11967838E-01
0.11934493E-01 0.11901011E-01 0.11867393E-01 0.11833645E-01 0.11799774E-01
0.11765791E-01 0.11731706E-01 0.11697535E-01 0.11663292E-01 0.11628994E-01
0.11594661E-01 0.11560313E-01 0.11525972E-01 0.11491660E-01 0.11457402E-01
0.11423222E-01 0.11389145E-01 0.11355197E-01 0.11321403E-01 0.11287788E-01
0.11254378E-01 0.11221197E-01 0.11188268E-01 0.11155613E-01 0.11123255E-01
0.11091211E-01 0.11059502E-01 0.11028142E-01 0.10997147E-01 0.10966530E-01
0.10936299E-01 0.10906465E-01 0.10877032E-01 0.10848006E-01 0.10819387E-01
0.10791175E-01 0.10763367E-01 0.10735959E-01 0.10708941E-01 0.10682306E-01
0.10656041E-01 0.10630132E-01 0.10604563E-01 0.10579317E-01 0.10554374E-01
0.10529714E-01 0.10505313E-01 0.10481148E-01 0.10457195E-01 0.10433428E-01
0.10409822E-01 0.10386350E-01 0.10362985E-01 0.10339702E-01 0.10316474E-01
0.10293277E-01 0.10270085E-01 0.10246875E-01 0.10223624E-01 0.10200311E-01
0.10176916E-01 0.10153420E-01 0.10129806E-01 0.10106059E-01 0.10082167E-01
0.10058116E-01 0.10033900E-01 0.10009509E-01 0.99849389E-02 0.99601874E-02
0.99352536E-02 0.99101391E-02 0.98848478E-02 0.98593856E-02 0.98337608E-02
0.98079834E-02 0.97820656E-02 0.97560211E-02 0.97298656E-02 0.97036159E-02
0.96772903E-02 0.96509083E-02 0.96244901E-02 0.95980569E-02 0.95716303E-02
0.95452325E-02 0.95188855E-02 0.94926116E-02 0.94664330E-02 0.94403714E-02
0.94144481E-02 0.93886836E-02 0.93630977E-02 0.93377094E-02 0.93125363E-02
0.92875950E-02 0.92629004E-02 0.92384663E-02 0.92143045E-02 0.91904252E-02
0.91668370E-02 0.91435462E-02 0.91205575E-02 0.90978735E-02 0.90754949E-02
0.90534203E-02 0.90316465E-02 0.90101684E-02 0.89889792E-02 0.89680703E-02
0.89474315E-02 0.89270514E-02 0.89069168E-02 0.88870137E-02 0.88673270E-02
0.88478404E-02 0.88285371E-02 0.88093996E-02 0.87904098E-02 0.87715495E-02
0.87528000E-02 0.87341429E-02 0.87155597E-02 0.86970321E-02 0.86785424E-02
0.86600734E-02 0.86416084E-02 0.86231320E-02 0.86046294E-02 0.85860872E-02
0.85674930E-02 0.85488358E-02 0.85301063E-02 0.85112964E-02 0.84923997E-02
0.84734114E-02 0.84543282E-02 0.84351485E-02 0.84158722E-02 0.83965008E-02
0.83770372E-02 0.83574859E-02 0.83378525E-02 0.83181439E-02 0.82983685E-02
0.82785352E-02 0.82586544E-02 0.82387371E-02 0.82187952E-02 0.81988412E-02
0.81788880E-02 0.81589493E-02 0.81390387E-02 0.81191702E-02 0.80993578E-02
0.80796153E-02 0.80599563E-02 0.80403940E-02 0.80209411E-02 0.80016097E-02
0.79824109E-02 0.79633552E-02 0.79444518E-02 0.79257089E-02 0.79071337E-02
0.78887320E-02 0.78705084E-02 0.78524662E-02 0.78346073E-02 0.78169327E-02
0.77994416E-02 0.77821323E-02 0.77650018E-02 0.77480461E-02 0.77312597E-02
0.77146366E-02 0.76981692E-02 0.76818496E-02 0.76656686E-02 0.76496164E-02
0.76336827E-02 0.76178563E-02 0.76021257E-02 0.75864791E-02 0.75709043E-02
0.75553893E-02 0.75399216E-02 0.75244892E-02 0.75090803E-02 0.74936835E-02
0.74782877E-02 0.74628829E-02 0.74474592E-02 0.74320081E-02 0.74165217E-02
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
0.48212851E-02 0.44394298E-02 0.40836812E-02 0.37523329E-02 0.34438028E-02
0.31566226E-02 0.28894274E-02 0.26409474E-02 0.24099994E-02 0.21954799E-02
0.19963586E-02 0.18116719E-02 0.16405184E-02 0.14820533E-02 0.13354843E-02
0.12000676E-02 0.10751045E-02 0.95993760E-03 0.85394820E-03 0.75655353E-03
0.66720422E-03 0.58538210E-03 0.51059815E-03 0.44239061E-03 0.38032331E-03
0.32398414E-03 0.27298355E-03 0.22695333E-03 0.18554536E-03 0.14843054E-03
0.11529778E-03 0.85853022E-04 0.59818447E-04 0.36931616E-04 0.16944752E-04
-0.37596258E-06 -0.15251030E-04 -0.27888246E-04 -0.38483271E-04 -0.47220171E-04
-0.54271921E-04 -0.59800894E-04 -0.63959316E-04 -0.66889705E-04 -0.68725292E-04
-0.69590421E-04 -0.69600935E-04 -0.68864550E-04 -0.67481212E-04 -0.65543450E-04
-0.63136706E-04 -0.60339669E-04 -0.57224588E-04 -0.53857585E-04 -0.50298952E-04
-0.46603449E-04 -0.42820588E-04 -0.38994910E-04 -0.35166258E-04 -0.31370042E-04
-0.27637496E-04 -0.23995929E-04 -0.20468969E-04 -0.17076800E-04 -0.13836396E-04
-0.10761738E-04 -0.78640368E-05 -0.51519400E-05 -0.26317346E-05 -0.30754321E-06
0.18184879E-05 0.37460076E-05 0.54762863E-05 0.70120494E-05 0.83573183E-05
0.95172586E-05 0.10498036E-04 0.11306680E-04 0.11950953E-04 0.12439230E-04
0.12780382E-04 0.12983670E-04 0.13058643E-04 0.13015047E-04 0.12862735E-04
0.12611591E-04 0.12271451E-04 0.11852046E-04 0.11362931E-04 0.10813439E-04
0.10212627E-04 0.95692387E-05 0.88916613E-05 0.81878987E-05 0.74655424E-05
0.67317501E-05 0.59932278E-05 0.52562170E-05 0.45264854E-05 0.38093217E-05
0.31095337E-05 0.24314501E-05 0.17789246E-05 0.11553436E-05 0.56363617E-06
0.62857840E-08 -0.51465502E-06 -0.99754876E-06 -0.14411553E-05 -0.18446129E-05
-0.22074179E-05 -0.25294036E-05 -0.28107184E-05 -0.30518031E-05 -0.32533685E-05
-0.34163715E-05 -0.35419928E-05 -0.36316130E-05 -0.36867901E-05 -0.37092371E-05
-0.37007994E-05 -0.36634337E-05 -0.35991871E-05 -0.35101767E-05 -0.33985706E-05
-0.32665695E-05 -0.31163891E-05 -0.29502438E-05 -0.27703314E-05 -0.25788184E-05
-0.23778274E-05 -0.21694244E-05 -0.19556080E-05 -0.17382998E-05 -0.15193351E-05
-0.13004558E-05 -0.10833033E-05 -0.86941326E-06 -0.66021104E-06 -0.45700811E-06
-0.26099955E-06 -0.73262361E-07 0.10524527E-06 0.27368393E-06 0.43133217E-06
0.57758491E-06 0.71195121E-06 0.83405141E-06 0.94361370E-06 0.10404702E-05
0.11245524E-05 0.11958865E-05 0.12545883E-05 0.13008573E-05 0.13349715E-05
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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
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0.158289799324E-04 0.163235959232E-04 0.168336674253E-04 0.173596773848E-04 0.179021238385E-04
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0.748604426491E-01 0.771996440488E-01 0.796119396355E-01 0.820996134194E-01 0.846650207805E-01
0.873105906985E-01 0.900388280525E-01 0.928523159930E-01 0.957537183872E-01 0.987457823419E-01
0.101831340804E+00 0.105013315242E+00 0.108294718414E+00 0.111678657220E+00 0.115168335641E+00
0.118767057775E+00 0.122478230966E+00 0.126305369027E+00 0.130252095570E+00 0.134322147435E+00
0.138519378231E+00 0.142847761981E+00 0.147311396886E+00 0.151914509205E+00 0.156661457259E+00
0.161556735555E+00 0.166604979041E+00 0.171810967496E+00 0.177179630055E+00 0.182716049878E+00
0.188425468959E+00 0.194313293090E+00 0.200385096984E+00 0.206646629548E+00 0.213103819326E+00
0.219762780118E+00 0.226629816762E+00 0.233711431108E+00 0.241014328171E+00 0.248545422483E+00
0.256311844636E+00 0.264320948036E+00 0.272580315864E+00 0.281097768257E+00 0.289881369712E+00
0.298939436720E+00 0.308280545644E+00 0.317913540832E+00 0.327847543002E+00 0.338091957867E+00
0.348656485048E+00 0.359551127251E+00 0.370786199746E+00 0.382372340126E+00 0.394320518384E+00
0.406642047297E+00 0.419348593138E+00 0.432452186723E+00 0.445965234799E+00 0.459900531793E+00
0.474271271928E+00 0.489091061712E+00 0.504373932821E+00 0.520134355387E+00 0.536387251698E+00
0.553148010325E+00 0.570432500694E+00 0.588257088111E+00 0.606638649257E+00 0.625594588164E+00
0.645142852702E+00 0.665301951562E+00 0.686090971788E+00 0.707529596845E+00 0.729638125257E+00
0.752437489828E+00 0.775949277458E+00 0.800195749583E+00
aepotential
0.568167509245E+05 0.550635481897E+05 0.524115275846E+05 0.499018713441E+05 0.475237204497E+05
0.451515547378E+05 0.430200164382E+05 0.409238097938E+05 0.389890217306E+05 0.368813865094E+05
0.350615246282E+05 0.333557092279E+05 0.316173241956E+05 0.300729091537E+05 0.286886799447E+05
0.272489939628E+05 0.259465437732E+05 0.248400202732E+05 0.235396741163E+05 0.223170218821E+05
0.213328748534E+05 0.203294079803E+05 0.194844222350E+05 0.185710568927E+05 0.176709429315E+05
0.167671510199E+05 0.160243622565E+05 0.152818091117E+05 0.146690277682E+05 0.138258389832E+05
0.134189698578E+05 0.126725443221E+05 0.123038676256E+05 0.119831142764E+05 0.113066884034E+05
0.109542752362E+05 0.105045026707E+05 0.101224377086E+05 0.974218310199E+04 0.935878435724E+04
0.898430881262E+04 0.863162335351E+04 0.834109909528E+04 0.802614032693E+04 0.765474863659E+04
0.737958797444E+04 0.710461943105E+04 0.684124268882E+04 0.657256357790E+04 0.634080972021E+04
0.611883238911E+04 0.588776114841E+04 0.567061153551E+04 0.546806596497E+04 0.527334245377E+04
0.508202990632E+04 0.489948715094E+04 0.472473624177E+04 0.455158263083E+04 0.439380708114E+04
0.423918224458E+04 0.409513459489E+04 0.395420396787E+04 0.381489630690E+04 0.368299767628E+04
0.356065917645E+04 0.344808656759E+04 0.332059296355E+04 0.320340159630E+04 0.308841817339E+04
0.298656692828E+04 0.289151173890E+04 0.278932022020E+04 0.269860643300E+04 0.260963295288E+04
0.252369425395E+04 0.244027743974E+04 0.235675162269E+04 0.227998960265E+04 0.220500647734E+04
0.213360027980E+04 0.206507687815E+04 0.199794153830E+04 0.193259130823E+04 0.187002537936E+04
0.180928697676E+04 0.175002211291E+04 0.169313737953E+04 0.163803960546E+04 0.158539968194E+04
0.153386090079E+04 0.148425513654E+04 0.143657002851E+04 0.139061558403E+04 0.134610494542E+04
0.130289436224E+04 0.126122212897E+04 0.122102031708E+04 0.118215352244E+04 0.114447797219E+04
0.110798464935E+04 0.107278404419E+04 0.103876475250E+04 0.100569435470E+04 0.973994994213E+03
0.943496118508E+03 0.913601133424E+03 0.884368745084E+03 0.856377178574E+03 0.829284208704E+03
0.803218610485E+03 0.778000642091E+03 0.753540985318E+03 0.729760315842E+03 0.706813187509E+03
0.684588297547E+03 0.663084401005E+03 0.642266135539E+03 0.622145759815E+03 0.602604001613E+03
0.583767205221E+03 0.565471068185E+03 0.547758863981E+03 0.530608539213E+03 0.513970586017E+03
0.497866957727E+03 0.482290300210E+03 0.467205520126E+03 0.452603639977E+03 0.438446185809E+03
0.424735989962E+03 0.411454977271E+03 0.398592550498E+03 0.386131640032E+03 0.374064605946E+03
0.362373286107E+03 0.351044213533E+03 0.340068051205E+03 0.329433845745E+03 0.319134048467E+03
0.309149644115E+03 0.299487029885E+03 0.290127192243E+03 0.281044793509E+03 0.272245103681E+03
0.263725213549E+03 0.255462407793E+03 0.247455143583E+03 0.239704879539E+03 0.232184929110E+03
0.224899820685E+03 0.217837606539E+03 0.210994023374E+03 0.204364206949E+03 0.197938229036E+03
0.191708799370E+03 0.185670997314E+03 0.179820456426E+03 0.174149726407E+03 0.168652754948E+03
0.163326590424E+03 0.158163091260E+03 0.153157588893E+03 0.148306699724E+03 0.143604779095E+03
0.139046607489E+03 0.134629057361E+03 0.130346510366E+03 0.126195683197E+03 0.122171984941E+03
0.118271582517E+03 0.114490256495E+03 0.110824578770E+03 0.107271016470E+03 0.103826131339E+03
0.100486939601E+03 0.972496474930E+02 0.941112617705E+02 0.910688157695E+02 0.881183294491E+02
0.852582835944E+02 0.824865483648E+02 0.797986769210E+02 0.771921574428E+02 0.746652114120E+02
0.722153653278E+02 0.698406104858E+02 0.675378771122E+02 0.653049180667E+02 0.631403153303E+02
0.610415851152E+02 0.590064415061E+02 0.570331440351E+02 0.551198864034E+02 0.532594415948E+02
0.514567312679E+02 0.497167994242E+02 0.480262228740E+02 0.463814095189E+02 0.447917181876E+02
0.432498169270E+02 0.417546208464E+02 0.403054640044E+02 0.388992758341E+02 0.375349740621E+02
0.362124635070E+02 0.349306291423E+02 0.336869443383E+02 0.324814397445E+02 0.313100087425E+02
0.301767426114E+02 0.290753781389E+02 0.280084558665E+02 0.269725471906E+02 0.259693347023E+02
0.249948801144E+02 0.240502968713E+02 0.231336866599E+02 0.222438647082E+02 0.213822880378E+02
0.205459542447E+02 0.197336290054E+02 0.189463412224E+02 0.181816945021E+02 0.174408862092E+02
0.167210511930E+02 0.160240511476E+02 0.153460686204E+02 0.146892408360E+02 0.140510311724E+02
0.134327459069E+02 0.128311284555E+02 0.122486578950E+02 0.116821075902E+02 0.111327310512E+02
0.105997234406E+02 0.100818813024E+02 0.957910573785E+01 0.909110837013E+01 0.861710351187E+01
0.815666139425E+01 0.770969115698E+01 0.727563373976E+01 0.685365938987E+01 0.644399715789E+01
0.604555582198E+01 0.565869169298E+01 0.528250018497E+01 0.491691343928E+01 0.456181226095E+01
0.421605205641E+01 0.388029822947E+01 0.355353593873E+01 0.323577162745E+01 0.292654903710E+01
0.262607615453E+01 0.233295412816E+01 0.204845397889E+01 0.177062722040E+01 0.150114356179E+01
0.123765152926E+01 0.981878863997E+00 0.731952146227E+00 0.488975790051E+00 0.251903371338E+00
0.209078273758E-01 -0.204480442105E+00 -0.424462383510E+00 -0.638633203133E+00 -0.848176627864E+00
-0.105234460716E+01 -0.125184141922E+01 -0.144656118854E+01 -0.163708683529E+01 -0.182289825149E+01
-0.200469780342E+01 -0.218254162819E+01 -0.235628649195E+01 -0.252640591990E+01 -0.269290796311E+01
-0.285574659210E+01 -0.301535768816E+01 -0.317162135008E+01 -0.332467859460E+01 -0.347473929943E+01
-0.362179442613E+01 -0.376601399967E+01 -0.390740306908E+01 -0.404617161618E+01 -0.418226540348E+01
-0.431585470976E+01 -0.444698240445E+01 -0.457569584972E+01 -0.470208217807E+01 -0.482620917633E+01
-0.494808565161E+01 -0.506779772342E+01 -0.518537029025E+01 -0.530086011134E+01 -0.541426215957E+01
-0.552565816017E+01 -0.563501364100E+01 -0.574239753105E+01 -0.584777592621E+01 -0.595122575761E+01
-0.605264787394E+01 -0.615217618516E+01 -0.624969186829E+01 -0.634522873672E+01 -0.643879964711E+01
-0.653029619518E+01 -0.661979302919E+01 -0.670720794367E+01 -0.679254061638E+01 -0.687569280278E+01
-0.695670920370E+01 -0.703546681630E+01 -0.711195648576E+01 -0.718611572365E+01 -0.725789767596E+01
-0.732722792337E+01 -0.739404316527E+01 -0.745830295716E+01 -0.751990886320E+01 -0.757879898400E+01
-0.763492317934E+01 -0.768818647270E+01 -0.773852374220E+01 -0.778586547210E+01 -0.783014132776E+01
-0.787126564785E+01 -0.790918193518E+01 -0.794381778947E+01 -0.797511601153E+01 -0.800299906906E+01
-0.802741824207E+01 -0.804832384000E+01 -0.806566339383E+01 -0.807939749303E+01 -0.808949045218E+01
-0.809591723488E+01 -0.809865883865E+01 -0.809770895816E+01 -0.809306453381E+01 -0.808473836730E+01
-0.807275471800E+01 -0.805714718044E+01 -0.803796037344E+01 -0.801525501883E+01 -0.798910219636E+01
-0.795958822936E+01 -0.792680814028E+01 -0.789087460601E+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
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
kinetic energy-density
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 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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core charge-density (pseudized)
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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 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 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
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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
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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
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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 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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
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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
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
End of Dataset