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7758 lines
322 KiB
7758 lines
322 KiB
<ion version="0.1">
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<symbol> Te </symbol>
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<label> Te </label>
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<z> 52 </z>
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<valence> 6.00000000000 </valence>
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<mass> 127.600000000 </mass>
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<self_energy> 23.1216080840 </self_energy>
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<lmax_basis> 2 </lmax_basis>
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<norbs_nl> 5 </norbs_nl>
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<lmax_projs> 3 </lmax_projs>
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<nprojs_nl> 7 </nprojs_nl>
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<lj_projs> true </lj_projs>
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<preamble>
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<basis_specs>
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===============================================================================
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Te Z= 52 Mass= 127.60 Charge= 0.17977+309
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Lmxo=1 Lmxkb= 3 BasisType=split Semic=F
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L=0 Nsemic=0 Cnfigmx=5
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i=1 nzeta=2 polorb=0 (5s)
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splnorm: 0.15000
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vcte: 0.0000
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rinn: 0.0000
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qcoe: 0.0000
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qyuk: 0.0000
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qwid: 0.10000E-01
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rcs: 6.1950 4.2049
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lambdas: 1.0000 1.0000
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L=1 Nsemic=0 Cnfigmx=5
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i=1 nzeta=2 polorb=1 (5p)
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splnorm: 0.15000
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vcte: 0.0000
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rinn: 0.0000
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qcoe: 0.0000
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qyuk: 0.0000
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qwid: 0.10000E-01
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rcs: 8.1560 5.0091
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lambdas: 1.0000 1.0000
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-------------------------------------------------------------------------------
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L=0 Nkbl=1 erefs: 0.17977+309
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L=1 Nkbl=1 erefs: 0.17977+309
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L=2 Nkbl=1 erefs: 0.17977+309
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L=3 Nkbl=1 erefs: 0.17977+309
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===============================================================================
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</basis_specs>
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<pseudopotential_header>
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Te pb rel nc
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ATM4.2.7 24-JAN-23 Troullier-Martins
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5s 2.00r r= 2.58/5p 4.00r r= 2.82/5d 0.00r r= 2.82/4f 0.00r r= 2.49/
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</pseudopotential_header>
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</preamble>
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<paos>
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<orbital
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l=" 0"
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n=" 5"
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z=" 1"
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ispol=" 0"
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population=" 2.00000000000"
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>
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<radfunc>
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<npts> 500 </npts>
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<delta> 0.124149050395E-01 </delta>
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<cutoff> 6.19503761473 </cutoff>
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</radfunc>
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2.36919153899 0.154547814979E-01
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2.37505587448 0.148340751217E-01
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2.38092020997 0.142347484044E-01
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2.38678454547 0.136562061729E-01
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2.39264888096 0.130978649264E-01
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2.39851321645 0.125591527442E-01
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2.40437755194 0.120395092015E-01
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2.41024188744 0.115383852798E-01
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2.41610622293 0.110552432753E-01
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2.42197055842 0.105895566983E-01
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2.42783489391 0.101408101828E-01
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2.43369922941 0.970849937930E-02
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2.43956356490 0.929213085200E-02
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2.44542790039 0.889122196475E-02
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2.45129223588 0.850530080196E-02
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2.45715657138 0.813390600795E-02
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2.46302090687 0.777658670426E-02
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2.46888524236 0.743290236570E-02
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2.47474957785 0.710242271027E-02
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2.48061391335 0.678472754238E-02
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2.48647824884 0.647940668680E-02
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2.49234258433 0.618605982848E-02
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2.49820691982 0.590429639475E-02
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2.50407125532 0.563373542218E-02
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2.50993559081 0.537400544941E-02
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2.51579992630 0.512474435239E-02
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2.52166426179 0.488559923289E-02
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2.52752859729 0.465622628006E-02
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2.53339293278 0.443629063556E-02
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2.53925726827 0.422546625657E-02
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2.54512160376 0.402343578368E-02
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2.55685027475 0.364452967545E-02
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2.56271461024 0.346706147113E-02
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2.56857894573 0.329720175801E-02
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2.57444328123 0.313467448684E-02
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2.58030761672 0.297921146228E-02
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2.58617195221 0.283055219023E-02
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2.59203628770 0.268844373969E-02
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2.59790062320 0.255264060177E-02
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2.61549362968 0.218071634610E-02
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2.62135796517 0.206782287999E-02
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2.62722230066 0.196011358175E-02
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2.64481530714 0.166608342292E-02
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2.65654397812 0.149241442837E-02
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2.68586565559 0.112636295469E-02
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2.69759432657 0.100390604161E-02
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2.70345866206 0.947239750767E-03
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2.70932299756 0.893438921819E-03
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2.71518733305 0.842377467631E-03
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2.73278033953 0.704436611846E-03
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2.73864467502 0.663161727614E-03
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2.74450901051 0.624062158801E-03
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2.75623768150 0.551991318043E-03
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2.76796635248 0.487466827027E-03
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2.77383068797 0.457813893038E-03
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2.77969502347 0.429789844759E-03
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2.78555935896 0.403315873829E-03
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2.79142369445 0.378316391755E-03
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2.79728802994 0.354718927820E-03
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2.80315236544 0.332454037979E-03
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2.81488103642 0.291658618827E-03
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2.82074537191 0.273003408333E-03
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2.82660970741 0.255431194706E-03
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2.83247404290 0.238886182702E-03
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2.83833837839 0.223315039321E-03
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2.85593138487 0.181946510063E-03
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2.86179572036 0.169783658758E-03
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2.86766005585 0.158361923400E-03
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2.87352439135 0.147640284315E-03
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2.87938872684 0.137581756142E-03
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2.88525306233 0.128149190850E-03
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2.89111739782 0.119307744171E-03
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2.89698173332 0.111024210102E-03
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2.90284606881 0.103266937082E-03
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2.90871040430 0.959852580963E-04
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2.91457473979 0.891897041752E-04
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|
2.92043907529 0.828410627700E-04
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|
2.92630341078 0.769171352335E-04
|
|
</data>
|
|
</radfunc>
|
|
</reduced_vlocal>
|
|
</ion>
|