source: XMLF90/src/xpath/Ba.xml @ 6

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

  <job type="pseudopotential-generation">

  <!-- Note that this configuration is ionic (+2) -->
  <title>pg Ba with 5s as semicore, 5p in valence -- soft Vf </title>
  <symbol>Ba</symbol>
  <pseudo flavor="tm2" core-corrections="no" />
  <calculation relativistic="yes" spin-polarized="no" xc="ca" />
  <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">

  <!-- Note that this configuration is ionic (+2) -->
  <title>test Ba </title>
  <symbol>Ba</symbol>
  <calculation relativistic="yes" spin-polarized="no" xc="ca" />
  <configuration ncore="9" nvalence="4" >
     <shell n="5" l="0" occupation="2.00"  />
     <shell n="5" l="1" occupation="5.00"  />
     <shell n="5" l="2" occupation="1.00"  />
     <shell n="4" l="3" occupation="0.00"  />
  </configuration>

  </job>
</atom>