Hello fellow DFTists. I am trying to utilize the spacegroup code that is included with exciting. At first I was following the instructions specified in the source code and manual; however, I later realized that it had been altered and now requires an xml file rather than a simple text .in file. So those corrections were made and I have generated what to me, appears to be an acceptable spacegroup.xml file. Unfortunately, the code does not appear to agree.
Here is my "spacegroup.xml" file.
<?xml version="1.0" encoding="UTF-8" ?>
<symmetries HermannMauguinSymbol="P63/m">
<title>Spacegroup hapf</title>
<lattice a="17.70673" b="17.70673" c="17.70673" ab="90" ac="90" bc="120" ncell="1 1 1" speciespath="links not allowed in posts" />
<WyckoffPositions>
<wspecies speciesfile="F.xml">
<wpos coord="0.000000 0.000000 0.250000" />
</wspecies>
<wspecies speciesfile="Ca.xml">
<wpos coord="0.333333 0.666667 0.000000" />
<wpos coord="0.237000 -0.01500 0.250000" />
</wspecies>
<wspecies speciesfile="P.xml">
<wpos coord="0.416000 0.361000 0.250000" />
</wspecies>
<wspecies speciesfile="O.xml">
<wpos coord="0.333333 0.500000 0.250000" />
<wpos coord="0.600000 0.250000 0.250000" />
<wpos coord="0.333333 0.250000 0.062000" />
</wspecies>
</WyckoffPositions>
</symmetries>
When I attempt to execute spacegroup as I would exciting I get this
[osu6811@oakley02 hapf]$ spacegroup
Type in cell parameters :
It does not recognize the spacegroup.xml file as being in the directory the program was executed from. I can fill in all the information as it is requested, the lattice parameters, space group, species, coordinates, but it will continue to ask for input and if I return an empty prompt, the program closes and nothing is generated.
Alternatively, If I direct the xml file into the program as an input file, I get a whole set of errors.
[osu6811@oakley02 hapf]$ spacegroup<spacegroup.xml
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : Error - non-numerical character in the 1stitem of this line
Type in cell parameters : forrtl: severe (24): end-of-file during read, unit 5, file stdin
Image PC Routine Line Source
spacegroup 000000000048ECDA Unknown Unknown Unknown
spacegroup 000000000048D7D6 Unknown Unknown Unknown
spacegroup 000000000045FDE0 Unknown Unknown Unknown
spacegroup 000000000044152F Unknown Unknown Unknown
spacegroup 0000000000440A37 Unknown Unknown Unknown
spacegroup 0000000000416F71 Unknown Unknown Unknown
spacegroup 000000000040A09C readreal_ 1129 spacegroup.f
spacegroup 00000000004034D3 MAIN__ 10 spacegroup.f
spacegroup 000000000040344C Unknown Unknown Unknown
libc.so.6 000000384421ECDD Unknown Unknown Unknown
spacegroup 0000000000403349 Unknown Unknown Unknown
[osu6811@oakley02 hapf]$
I'm sure there is something very simple I am missing. Can someone point it out?
Appreciatively,
Robert N.