mirror of https://github.com/abinit/abinit.git
2181 lines
162 KiB
XML
2181 lines
162 KiB
XML
<?xml version="1.0" encoding="UTF-8" ?>
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<psml version="1.1" energy_unit="hartree" length_unit="bohr"
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uuid="e58da6e0-764b-11e7-5ad4-1520ff9b5df0"
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xmlns="http://esl.cecam.org/PSML/ns/1.1">
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<provenance record-number="2" creator="psop-1.1" date="2017-07-31">
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<annotation source-uuid="52959b00-6d35-11e7-412e-2ea7fffd684c"
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command-line="/Users/javier/Code/Launchpad/trunk-psml/Pseudo/vnl-operator/psop -K -o Fe.psml Fe.tm2.psml"
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action="inserted-local-potential" action-cont="inserted-nonlocal-projectors" />
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</provenance>
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<provenance record-number="1" creator="ATM4.2.6" date="20-JUL-17">
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<annotation action="semilocal-pseudopotential-generation" />
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<input-file name="INP">
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<![CDATA[# PS generation with core corrections
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# GGA (Perdew-Burke-Ernzerhof) XC , relativistic
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#
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pe Fe, GGA, rcore=0.70
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tm2 3.0
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n=Fe c=pbr
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0.0 0.0 0.0 0.0 0.0 0.0
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5 4
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4 0 2.00 0.00 # 4s2
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4 1 0.00 0.00 # 4p0
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3 2 6.00 0.00 # 3d6
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4 3 0.00 0.00 # 4f0
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2.25 2.75 2.00 2.00 0.00 0.70
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# |
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# Radius of pseudocore
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]]>
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</input-file>
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</provenance>
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<pseudo-atom-spec atomic-label="Fe" atomic-number="26" z-pseudo="8"
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flavor="Troullier-Martins" relativity="dirac" spin-dft="no"
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core-corrections="yes">
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<annotation pseudo-energy="-28.4200423951" />
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<exchange-correlation>
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<annotation atom-xc-code="pb" siesta-xc-type="GGA" siesta-xc-authors="PBE" />
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<libxc-info number-of-functionals="2">
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<functional name="XC_GGA_X_PBE" type="XC_EXCHANGE" id="101" />
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<functional name="XC_GGA_C_PBE" type="XC_CORRELATION" id="130" />
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</libxc-info>
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</exchange-correlation>
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<valence-configuration total-valence-charge="8">
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<shell n="4" l="s" occupation="2" />
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<shell n="3" l="d" occupation="6" />
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</valence-configuration>
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</pseudo-atom-spec>
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<grid npts="376">
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<annotation type="sampled-log-atom"
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recipe="r(i:1..N) = a*(exp(b*(i-1))-1); resampled"
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recipe-cont="a: scale; b: step" scale="0.953366221795E-04"
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step="0.125000000000E-01" delta="0.500000000000E-02" rmax="20" />
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</grid-data>
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</grid>
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<valence-charge total-charge="8">
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<radfunc>
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<data>
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|
|
3.510813882134E-07 3.606193931187E-07 3.704310001997E-07 3.805241274164E-07
|
|
3.909068354152E-07 4.015873255149E-07 4.125739387747E-07 4.238751563897E-07
|
|
4.354996016662E-07 4.474560438346E-07 4.597534039600E-07 4.724007632085E-07
|
|
4.854073737167E-07 4.987826723041E-07 5.125362972452E-07 5.266781082936E-07
|
|
5.412182101224E-07 5.561669793034E-07 5.715350949093E-07 5.873335727708E-07
|
|
6.035738033746E-07 6.202675933311E-07 6.374272102893E-07 6.550654311244E-07
|
|
6.731955931738E-07 6.918316482574E-07 7.109882191780E-07 7.306806583752E-07
|
|
7.509251083855E-07 7.717385637568E-07 7.931389340665E-07 8.151451077118E-07
|
|
8.377770161569E-07 8.610556983629E-07 8.850033651568E-07 9.096434633477E-07
|
|
9.350007394409E-07 9.611013028554E-07 9.879726885953E-07 1.015643919379E-06
|
|
1.044145567271E-06 1.073509814917E-06 1.103770516491E-06 1.134963258535E-06
|
|
1.167125420879E-06 1.200296237837E-06 1.234516859928E-06 1.269830416365E-06
|
|
1.306282078541E-06 1.343919124807E-06 1.382791006762E-06 1.422949417337E-06
|
|
1.464448360925E-06 1.507344225793E-06 1.551695859027E-06 1.597564644245E-06
|
|
1.645014582302E-06 1.694112375204E-06 1.744927513445E-06 1.797532366965E-06
|
|
1.852002279931E-06 1.908415669526E-06 1.966854128924E-06 2.027402534647E-06
|
|
2.090149158459E-06 2.155185783984E-06 2.222607828220E-06 2.292514468104E-06
|
|
2.365008772322E-06 2.440197838520E-06 2.518192936104E-06 2.599109654799E-06
|
|
2.683068059166E-06 2.770192849250E-06 2.860613527576E-06 2.954464572682E-06
|
|
3.051885619422E-06 3.153021646241E-06 3.258023169681E-06 3.367046446338E-06
|
|
3.480253682560E-06 3.597813252122E-06 3.719899922195E-06 3.846695087882E-06
|
|
3.978387015662E-06 4.115171096045E-06 4.257250105810E-06 4.404834480172E-06
|
|
4.558142595276E-06 4.717401061407E-06 4.882845027347E-06 5.054718496309E-06
|
|
5.233274653922E-06 5.418776208737E-06 5.611495745774E-06 5.811716093617E-06
|
|
6.019730705630E-06 6.235844055844E-06 6.460372050137E-06 6.693642453310E-06
|
|
6.935995332724E-06 7.187783519156E-06 7.449373085594E-06 7.721143844685E-06
|
|
8.003489865596E-06 8.296820011085E-06 8.601558495578E-06 8.918145465114E-06
|
|
9.247037600019E-06 9.588708741234E-06 9.943650541214E-06 1.031237314039E-05
|
|
1.069540587021E-05 1.109329798370E-05 1.150661941487E-05 1.193596156774E-05
|
|
1.238193813645E-05 1.284518405333E-05 1.332634689472E-05 1.382608251753E-05
|
|
</data>
|
|
</radfunc>
|
|
</pswf>
|
|
</pseudo-wave-functions>
|
|
</psml>
|