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abinit/tests/Pspdir/79_Au_atom.psml

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<?xml version="1.0" encoding="UTF-8" ?>
<psml version="1.1" energy_unit="hartree" length_unit="bohr"
uuid="380bf290-7639-11e7-6b9b-248da77fbc7e"
xmlns="http://esl.cecam.org/PSML/ns/1.1">
<provenance record-number="2" creator="psop-1.1" date="2017-07-31">
<annotation source-uuid="b45f9230-6d46-11e7-4de8-8cbded534816"
command-line="/Users/javier/Code/Launchpad/trunk-psml/Pseudo/vnl-operator/psop -K -o Au.psml Au.tm2.psml"
action="inserted-local-potential" action-cont="inserted-nonlocal-projectors" />
</provenance>
<provenance record-number="1" creator="ATM4.2.6" date="20-JUL-17">
<annotation action="semilocal-pseudopotential-generation" />
<input-file name="INP">
<![CDATA[ pg Gold with 5d in the valence.
tm2 2.60
n=Au c=car
0.0 0.0 0.0 0.0 0.0 0.0
12 4
6 0 1.00 0.00
6 1 0.00 0.00
5 2 10.00 0.00
5 3 0.00 0.00
3.00 3.00 2.40 2.40
#23456789012345678901234567890123456789012345678901234567890
]]>
</input-file>
</provenance>
<pseudo-atom-spec atomic-label="Au" atomic-number="79" z-pseudo="11"
flavor="Troullier-Martins" relativity="dirac" spin-dft="no"
core-corrections="no">
<annotation pseudo-energy="-33.1011836451" />
<exchange-correlation>
<annotation atom-xc-code="ca" siesta-xc-type="LDA" siesta-xc-authors="CA" />
<libxc-info number-of-functionals="2">
<functional name="XC_LDA_X" type="XC_EXCHANGE" id="1" />
<functional name="XC_LDA_C_PZ" type="XC_CORRELATION" id="9" />
</libxc-info>
</exchange-correlation>
<valence-configuration total-valence-charge="11">
<shell n="6" l="s" occupation="1" />
<shell n="5" l="d" occupation="10" />
</valence-configuration>
</pseudo-atom-spec>
<grid npts="376">
<annotation type="sampled-log-atom"
recipe="r(i:1..N) = a*(exp(b*(i-1))-1); resampled"
recipe-cont="a: scale; b: step" scale="0.313766098312E-04"
step="0.125000000000E-01" delta="0.500000000000E-02" rmax="20" />
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<valence-charge total-charge="11">
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6.201586303971E-08 6.330960912197E-08 6.464141296008E-08 6.601221536900E-08
6.742306561670E-08 6.887512347228E-08 7.036963731415E-08 7.190790349114E-08
7.349124571211E-08 7.512102615114E-08 7.679863978768E-08 7.852551697213E-08
8.030312485886E-08 8.213296852118E-08 8.401659232822E-08 8.595558130451E-08
8.795156254995E-08 9.000620671604E-08 9.212122954146E-08 9.429839345053E-08
9.653950921841E-08 9.884643770665E-08 1.012210916737E-07 1.036654376641E-07
1.061814979823E-07 1.087713527538E-07 1.114371420809E-07 1.141810682975E-07
1.170053983277E-07 1.199124661566E-07 1.229046754159E-07 1.259845020941E-07
1.291544973758E-07 1.324172906186E-07 1.357755924728E-07 1.392321981545E-07
1.427899926174E-07 1.464519607158E-07 1.502211865798E-07 1.541008406527E-07
1.580942008015E-07 1.622046480860E-07 1.664356754571E-07 1.707908921121E-07
1.752740289988E-07 1.798889443059E-07 1.846396291524E-07 1.895302134941E-07
1.945649722714E-07 1.997483318212E-07 2.050848765718E-07 2.105793560411E-07
2.162366921525E-07 2.220619868887E-07 2.280605302958E-07 2.342378088573E-07
2.405995142507E-07 2.471515525047E-07 2.539000535730E-07 2.608513813401E-07
2.680121440767E-07 2.753892053621E-07 2.829896954902E-07 2.908210233781E-07
2.988908889955E-07 3.072072963335E-07 3.157785669332E-07 3.246133539937E-07
3.337206570805E-07 3.431098374552E-07 3.527906340495E-07 3.627731801053E-07
3.730680205042E-07 3.836861298112E-07 3.946389310569E-07 4.059383152839E-07
4.175966618838E-07 4.296268597513E-07 4.420423292853E-07 4.548570452629E-07
4.680855606197E-07 4.817430311631E-07 4.958452412538E-07 5.104086304863E-07
5.254503214016E-07 5.409881482682E-07 5.570406869665E-07 5.736272860128E-07
5.907680987617E-07 6.084841168261E-07 6.267972047542E-07 6.457301360062E-07
6.653066302734E-07 6.855513921825E-07 7.064901514337E-07 7.281497044158E-07
7.505579573508E-07 7.737439710146E-07 7.977380070880E-07 8.225715761902E-07
8.482774876495E-07 8.748899010698E-07 9.024443797501E-07 9.309779460183E-07
9.605291385428E-07 9.911380716869E-07 1.022846496973E-06 1.055697866726E-06
1.089737399972E-06 1.125012150663E-06 1.161571078307E-06 1.199465121087E-06
1.238747271552E-06 1.279472654965E-06 1.321698610407E-06 1.365484774723E-06
1.410893169415E-06 1.457988290586E-06 1.506837202039E-06 1.557509631649E-06
1.610078071123E-06 1.664617879268E-06 1.721207388907E-06 1.779928017562E-06
1.840864382062E-06 1.904104417206E-06 1.969739498656E-06 2.037864570200E-06
2.108578275570E-06 2.181983094989E-06 2.258185486627E-06 2.337296033167E-06
2.419429593682E-06 2.504705461032E-06 2.593247525014E-06 2.685184441485E-06
2.780649807715E-06 2.879782344211E-06 2.982726083292E-06 3.089630564681E-06
3.200651038411E-06 3.315948675353E-06 3.435690785662E-06 3.560051045501E-06
3.689209732354E-06 3.823353969314E-06 3.962677978697E-06 4.107383345384E-06
4.257679290285E-06 4.413782954350E-06 4.575919693555E-06 4.744323385329E-06
4.919236746870E-06 5.100911665860E-06 5.289609544069E-06 5.485601654375E-06
5.689169511745E-06 5.900605258744E-06 6.120212066138E-06 6.348304549218E-06
6.585209200449E-06 6.831264839104E-06 7.086823078541E-06 7.352248811826E-06
7.627920716418E-06 7.914231778640E-06 8.211589838729E-06 8.520418157239E-06
8.841156003623E-06 9.174259267843E-06 9.520201095895E-06 9.879472550141E-06
1.025258329540E-05 1.064006231178E-05 1.104245863524E-05 1.146034212692E-05
</data>
</radfunc>
</pswf>
</pseudo-wave-functions>
</psml>
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