Sorry if this messages seems a little "ranty", but I feel like I'm bashing my head against a wall.
I've adapted the example Fe input.xml file to my material system - MnSb. It is a double hexagonal crystal of the NiAs type. I have included all of the atoms, specified the basis vectors and all other necessary variables. I have attempted to run the input file with increasingly fewer things to calculate - getting down to just the groundstate - and yet the input file doesn't run. All I get is:
PARSE_ERR
81 runParser
abort:
There is no reason that I can see in my input file for this error message. This new input file (copied in full below) is in a new directory in examples/, so the relative paths to the xml and species directories are the same as for Fe, and all the other example input.xml files.
I think this highlights however why I feel that informative error messages are absolutely vital. The above error message is next to useless as it provides no information to the user as to what is wrong, which part of the input file it cannot parse and give indications on how to correct the error. (Although the last part isn't necessary the first two are hugely important.)
Anyway, I really need to get this to work, so any help would, as always, be hugely appreciated.
<?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/">
<title></title>
<structure speciespath="../../species/">
<crystal scale="4.128">
<basevect> 0.8660 0.5000 0.0000</basevect>
<basevect>-0.8669 0.5000 0.0000</basevect>
<basevect> 0.0000 0.0000 1.4024</basevect>
</crystal>
<species speciesfile="Mn_Jim.xml">
<atom coord="0.0 0.0 0.0" bfcmt="0.0 0.0 0.0"></atom>
<atom coord="0.0 0.0 0.5" bfcmt="0.0 0.0 0.0"></atom>
<species speciesfile="Sb_Jim.xml">
<atom coord=" 0.2887 0.5000 0.3506" bfcmt="0.0 0.0 0.0"></atom>
<atom coord="-0.2887 0.5000 1.0518" bfcmt="0.0 0.0 0.0"></atom>
</species>
</structure>
<groundstate vkloff="0.5 0.5 0.5" nempty="10" ngridk="5 5 5">
<spin bfieldc="0.0 0.0 0.01" spinorb="true"></spin>
</groundstate>
<properties>
<bandstructure>
<plot1d>
<path steps="200">
<point coord="0.00000 0.00000 0.00000" label="GAMMA"></point>
<point coord="1.00000 0.50000 0.00000" label="M"></point>
<point coord="1.00000 0.00000 0.00000" label="K"></point>
<point coord="0.00000 0.00000 0.00000" label="GAMMA"></point>
<point coord="0.00000 0.00000 0.50000" label="A"></point>
<point coord="1.00000 0.50000 0.50000" label="L"></point>
<point coord="1.00000 0.00000 0.50000" label="H"></point>
<point coord="0.00000 0.00000 0.50000" label="A"></point>
</path>
</plot1d>
</bandstructure>
<dos/>
</properties>
</input>
