Getting Started

Input

exciting takes one input file to calculate the desired properties. It is called input.xml

<?xml version="1.0" encoding="UTF-8"?>
<input xsi:noNamespaceSchemaLocation="../../xml/excitinginput.xsd"
 xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsltpath="../../../xml/"
  scratchpath="/tmp/chm/1">
  <title>Al</title>
  <structure speciespath="../../species/">
    <crystal scale="3.75">
      <basevect>1.0 1.0 0.0</basevect>
      <basevect>1.0 0.0 1.0</basevect>
      <basevect>0.0 1.0 1.0</basevect>
    </crystal>
    <species speciesfile="Al.xml">
      <atom coord="0.0  0.0  0.0" bfcmt="0.0  0.0  0.0"></atom>
    </species>
  </structure>
  <groundstate vkloff="0.5  0.5  0.5" ngridk="4  4  4" mixer="msec"></groundstate>
  <properties>
    <bandstructure>
      <plot1d>
        <path steps="100">
          <point coord=" 0.75000   0.50000   0.25000" label="W" />
          <point coord=" 0.50000   0.50000   0.50000" label="L" />
          <point coord=" 0.00000   0.00000   0.00000" label="GAMMA" />
          <point coord=" 0.50000   0.50000   0.00000" label="X" />
          <point coord=" 0.75000   0.50000   0.25000" label="W" />
          <point coord=" 0.75000   0.37500   0.37500" label="K" />
        </path>
      </plot1d>
    </bandstructure>
  </properties>
</input>

It describes the structure inside the XML element <structure>. The species file Al.xml contains the information about the type of basis functions to be used inside the muffin-tin spheres. The <groundstate> element defines the parameters for the calculation of the ground state.

Here we want to obtain the band structure of aluminum. The path along the required high-symmetry lines in k space is defined inside the <bandstructure> element.

Execute

To start the calculation execute

# excitingser

in the working directory.

Result

The result is written into the working directory. The advanced tools of exciting allow for high-quality graphics in a single step.

# xsltproc ../../xml/xmlband2agr.xsl bandstructure.xml >bandstructure.agr
# xmgrace bandstructure.agr
band.png

Note: The labels from input.xml are used in the xmgrace file without any manual editing.

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