Non magnetic calculation of bcc Fe (Lithium version)

Copy and paste the following lines as a file named input.xml

 

<input>
 
  <title>NM bcc Fe</title>
 
  <structure speciespath="$EXCITINGROOT/species/">
    <crystal scale="5.416">
      <basevect> 0.5     0.5    -0.5 </basevect>
      <basevect> 0.5    -0.5     0.5 </basevect>
      <basevect>-0.5     0.5     0.5 </basevect>
    </crystal>
    <species speciesfile="Fe.xml"   rmt="2.3">
      <atom coord="0.00 0.00 0.00"/>
    </species>
  </structure>
 
  <groundstate ngridk="10 10 10"
               xctype="GGAPerdew-Burke-Ernzerhof"
               stype= "Methfessel-Paxton 1"
               swidth="0.01"
               rgkmax="7.0"
               nempty="5">
  </groundstate>
 
  <properties>
    <dos nsmdos="0" winddos="-0.3 0.3" />
    <LSJ/>
  </properties>
 
</input>

 We will calculate the ground state energy and the DOS properties including the spin-orbit coupling

 

N.B.: Do not forget to replace in the input.xml the string "$EXCITINGROOT" by the actual value of the environment variable $EXCITINGROOT using the command

$ SETUP-excitingroot.sh

Now you can run exciting.

$ excitingser

To visualize the density of states in the file TDOS.OUT you can use the xmgrace visualization template coming along with the code. In this case, type in the bash shell the command lines

$ xsltproc --stringparam ID "t///" $EXCITINGVISUAL/xmldos2grace.xsl dos.xml > tdos.agr
$ xmgrace tdos.agr

The resulting density of states should look this.