<?xml version="1.0" encoding="UTF-8" ?>
<psml version="1.1" energy_unit="hartree" length_unit="bohr"
 uuid="7959f4b0-6e35-11e7-5103-1ac6af5e871e"
 xmlns="http://esl.cecam.org/PSML/ns/1.1">
<provenance creator="ATM4.2.6" date="21-JUL-17">
<annotation action="semilocal-pseudopotential-generation" />
<input-file name="INP">
<![CDATA[#  PS generation with core corrections
#  GGA (Perdew-Burke-Ernzerhof) XC , spin-polarized
#  3d7 4s1 configuration
#
   pe   Fe, GGA, rcore=0.70
        tm2      3.0
 n=Fe c=pbs
       0.0       0.0       0.0       0.0       0.0       0.0
    5    4
    4    0      1.00      0.00    # 4s1
    4    1      0.00      0.00    # 4p0
    3    2      4.00      3.00    # 3d(4,3)
    4    3      0.00      0.00    # 4f0
      2.00      2.00      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="no" spin-dft="yes"
 core-corrections="yes">
<annotation pseudo-energy="-28.4717424764" />
<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="1" occupation-down="1" occupation-up="0" />
<shell n="3" l="d" occupation="7" occupation-down="4" occupation-up="3" />
</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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</grid>
<valence-charge total-charge="8" is-unscreening-charge="yes"
 rescaled-to-z-pseudo="no">
<radfunc>
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  8.952966156245E-08  9.190346411108E-08  9.434363188898E-08  9.685188513693E-08
  9.942997998109E-08  1.020797095972E-07  1.048029054975E-07  1.076014389509E-07
  1.104772225397E-07  1.134322118551E-07  1.164684073372E-07  1.195878562636E-07
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  1.046338177396E-06  1.074703416178E-06  1.103823831955E-06  1.133723974690E-06
  1.164429945668E-06  1.195969486124E-06  1.228372064348E-06  1.261668961086E-06
  1.295893353115E-06  1.331080394993E-06  1.367267299021E-06  1.404493413572E-06
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  1.078383285159E-05  1.117873307705E-05  1.158902272516E-05  1.201529471483E-05
  1.245816420716E-05  1.291826945030E-05  1.339627265762E-05  1.389286092035E-05
</data>
</radfunc>
</pswf>
</pseudo-wave-functions>
</psml>