File: Ba.sc-ionic.psml

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<?xml version="1.0" encoding="UTF-8" ?>
<psml version="1.1" energy_unit="hartree" length_unit="bohr"
 uuid="1bf5b8e0-6e35-11e7-5d29-9393f36f9448"
 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[#
#  Note that this configuration is ionic (+2)
#
   pg Ba with 5s as semicore, 5p in valence -- soft Vf
        tm2     3.00
 n=Ba c=car
       0.0       0.0      0.0       0.0       0.0        0.0
    9    4
    5    0      2.00                            # 5s2
    5    1      6.00                            # 5p6
    5    2      0.00
    4    3      0.00
      1.75      2.00      2.50      2.50     0.00       0.00

#23456789012345678901234567890123456789012345678901234567890      Ruler

]]>
</input-file>
</provenance>
<pseudo-atom-spec atomic-label="Ba" atomic-number="56" z-pseudo="10"
 flavor="Troullier-Martins" relativity="dirac" spin-dft="no"
 core-corrections="no">
<annotation pseudo-energy="-24.9269163019" />
<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="8">
<shell n="5" l="s" occupation="2" />
<shell n="5" l="p" 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="0.442634317262E-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">
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  4.851126722869E-06  4.152959617071E-06  3.548060470582E-06  3.025037361422E-06
  2.573741745654E-06  2.185151802077E-06  1.851264467836E-06  1.564995761118E-06
  1.320088981167E-06  1.111030372774E-06  9.329718421738E-07  7.816603135522E-07
  6.533733200600E-07  5.448604300853E-07  4.532901183234E-07  3.762017017182E-07
  3.114619723831E-07  2.572261729321E-07  2.119029740424E-07  1.741231293215E-07
  1.427114984592E-07  1.166621460156E-07  9.511623985434E-08  7.734248999924E-08
</data>
</radfunc>
</pswf>
</pseudo-wave-functions>
</psml>