<?xml version="1.0"?>
<atom version="0.1">

  <job type="all-electron">
    <title>Ba all-electron calculation</title>
    <symbol>Ba</symbol> 
    <!-- Optional elements
       <set-nuclear-charge value="56.1" />
       <charged-shell radius="2.0" charge="1.0" />
       <grid scale="0.01" step="0.0012" rmax="100.0" />
    -->
    <calculation relativistic="yes" spin-polarized="no" xc="ca" />
    <configuration ncore="11" nvalence="1" >
       <shell n="6" l="0" occupation="2.00" />
    </configuration>
  </job>

  <job type="pseudopotential-generation">

  <!-- Note that this configuration is ionic (+2) -->
  <title>Ba pseudopotential whith semicore </title>
  <symbol>Ba</symbol>
  <calculation relativistic="yes" spin-polarized="no" xc="ca" />
  <pseudo flavor="tm2" core-corrections="no" />
  <configuration ncore="9" nvalence="4" >
     <shell n="5" l="0" occupation="2.00" rc="1.75" />
     <shell n="5" l="1" occupation="6.00" rc="2.00" />
     <shell n="5" l="2" occupation="0.00" rc="2.50" />
     <shell n="4" l="3" occupation="0.00" rc="2.50" />
  </configuration>
  <analysis logder="3.0" />

  </job>

  <job type="pseudopotential-test">

  <title>test Ba  5s2 5p5 5d1</title>
  <symbol>Ba</symbol>
  <calculation relativistic="yes" spin-polarized="no" xc="ca" />
  <configuration ncore="9" nvalence="3" >
     <shell n="5" l="0" occupation="2.00"  />
     <shell n="5" l="1" occupation="5.00"  />
     <shell n="5" l="2" occupation="1.00"  />
  </configuration>

  </job>

</atom>
