<?xml version="1.0" encoding="UTF-8" ?>
<psml version="1.1" energy_unit="hartree" length_unit="bohr"
 uuid="e58da6e0-764b-11e7-5ad4-1520ff9b5df0"
 xmlns="http://esl.cecam.org/PSML/ns/1.1">
<provenance record-number="2" creator="psop-1.1" date="2017-07-31">
<annotation source-uuid="52959b00-6d35-11e7-412e-2ea7fffd684c"
 command-line="/Users/javier/Code/Launchpad/trunk-psml/Pseudo/vnl-operator/psop -K -o Fe.psml Fe.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[#  PS generation with core corrections
#  GGA (Perdew-Burke-Ernzerhof) XC , relativistic
#
   pe   Fe, GGA, rcore=0.70
        tm2      3.0
 n=Fe c=pbr
       0.0       0.0       0.0       0.0       0.0       0.0
    5    4
    4    0      2.00      0.00    # 4s2
    4    1      0.00      0.00    # 4p0
    3    2      6.00      0.00    # 3d6
    4    3      0.00      0.00    # 4f0
      2.25      2.75      2.00      2.00      0.00      0.70
#                                                        |
#                                       Radius of pseudocore
]]>
</input-file>
</provenance>
<pseudo-atom-spec atomic-label="Fe" atomic-number="26" z-pseudo="8"
 flavor="Troullier-Martins" relativity="dirac" spin-dft="no"
 core-corrections="yes">
<annotation pseudo-energy="-28.4200423951" />
<exchange-correlation>
<annotation atom-xc-code="pb" siesta-xc-type="GGA" siesta-xc-authors="PBE" />
<libxc-info number-of-functionals="2">
<functional name="XC_GGA_X_PBE" type="XC_EXCHANGE" id="101" />
<functional name="XC_GGA_C_PBE" type="XC_CORRELATION" id="130" />
</libxc-info>
</exchange-correlation>
<valence-configuration total-valence-charge="8">
<shell n="4" l="s" occupation="2" />
<shell n="3" l="d" occupation="6" />
</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="0.953366221795E-04"
 step="0.125000000000E-01" delta="0.500000000000E-02" rmax="20" />
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  2.199615404914E-08  2.251778613030E-08  2.304841981868E-08  2.358827523910E-08
  2.413759678733E-08  2.469665493010E-08  2.526574799206E-08  2.584520391146E-08
  2.643538194460E-08  2.703667429659E-08  2.764950765433E-08  2.827434459511E-08
  2.891168484226E-08  2.956206633739E-08  3.022606609638E-08  3.090430081524E-08
  3.159742718986E-08  3.230614191314E-08  3.303118131259E-08  3.377332059157E-08
  3.453337263927E-08  3.531218637689E-08  3.611064461215E-08  3.692966138060E-08
  3.777017876115E-08  3.863316316523E-08  3.951960111428E-08  4.043049453952E-08
  4.136685566206E-08  4.232970153973E-08  4.332004840104E-08  4.433890592527E-08
  4.538727167107E-08  4.646612590258E-08  4.757642711030E-08  4.871910857020E-08
  4.989507632421E-08  5.110520899143E-08  5.235035982213E-08  5.363136137273E-08
  5.494903309180E-08  5.630419194028E-08  5.769766589429E-08  5.913030975405E-08
  6.060302205754E-08  6.211676100522E-08  6.367255605719E-08  6.527151015782E-08
  6.691478661642E-08  6.860358359397E-08  7.033912080710E-08  7.212264637518E-08
  7.395543318222E-08  7.583878049383E-08  7.777401498286E-08  7.976249164543E-08
  8.180559497127E-08  8.390474018187E-08  8.606137457436E-08  8.827697895747E-08
  9.055306917092E-08  9.289119768091E-08  9.529295524591E-08  9.775997264885E-08
  1.002939224943E-07  1.028965210710E-07  1.055695302822E-07  1.083147603288E-07
  1.111340743789E-07  1.140293891192E-07  1.170026704262E-07  1.200559421598E-07
  1.231912853666E-07  1.264108424567E-07  1.297168198133E-07  1.331114909117E-07
  1.365971995156E-07  1.401763630393E-07  1.438514760856E-07  1.476251141758E-07
  1.514999376828E-07  1.554786959747E-07  1.595642317747E-07  1.637594857356E-07
  1.680675012240E-07  1.724914293036E-07  1.770345338990E-07  1.817001971165E-07
  1.864919246894E-07  1.914133515092E-07  1.964682471953E-07  2.016605216498E-07
  2.069942305372E-07  2.124735806224E-07  2.181029348970E-07  2.238868174208E-07
  2.298299178051E-07  2.359370952638E-07  2.422133821649E-07  2.486639870173E-07
  2.552942968384E-07  2.621098788569E-07  2.691164815190E-07  2.763200347769E-07
  2.837266496583E-07  2.913426171297E-07  2.991744062824E-07  3.072286618935E-07
  3.155122014256E-07  3.240320115545E-07  3.327952443270E-07  3.418092130732E-07
  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>
