Hello!

I downloaded the newest version of exciting! . Now I tried to calculate the first component of the optical tensor of Fe. For this I used the input file of the examples of Fe and I added the properties momentummatrix, dielectric and linresptensor (optcomp 1 1 1).

inputfile:

<?xml version="1.0" encoding="UTF-8"?>
<?xml-stylesheet href="inputtohtml.xsl" type="text/xsl"?>

<input xsi:noNamespaceSchemaLocation="../../xml/excitinginput.xsd" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsltpath="../../../xml/" scratchpath="/tmp/chm/1">
<title></title>
<structure speciespath="../../species/">
<crystal scale="2.708">
<basevect>1.0 1.0 -1.0</basevect>
<basevect> 1.0 -1.0 1.0</basevect>
<basevect> -1.0 1.0 1.0</basevect>
</crystal>
<species speciesfile="Fe.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" nempty="10" ngridk="10 10 10" mixer="lin">
<spin bfieldc="0.0 0.0 0.01" spinorb="false"></spin>
</groundstate>
<properties>
<bandstructure>
<plot1d>
<path steps="200">
<point coord="0.00000 0.00000 0.00000" label="GAMMA"></point>
<point coord="0.50000 0.50000 -0.50000" label="H"></point>
<point coord="0.50000 0.00000 0.00000" label="N"></point>
<point coord="0.00000 0.00000 0.00000" label="GAMMA"></point>
<point coord="0.25000 0.25000 0.25000" label="P"></point>
</path>
</plot1d>
</bandstructure>
<momentummatrix>
</momentummatrix>
<dielectric>
</dielectric>
<linresponsetensor>
<optcomp>1 1 1</optcomp>
</linresponsetensor>
</properties>
</input>

But after starting I only get a error message:

Info(writegeom):
EXCITING lattice vectors and atomic positions written to geometry.xml
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
excitingser 0826CECB Unknown Unknown Unknown
excitingser 08203AFB Unknown Unknown Unknown
excitingser 082C8DA2 Unknown Unknown Unknown

Stack trace terminated abnormally.

Can you explain, why it does not work.
Thank you

Svenja Vollmar