Generating crystal.xsf file which can be visualized by XCrysDen program

[Youbao Zhang]

Hi Christian,

One more question: how to generate crystal.xsf file which can be visualized by XCrysDen program. It seems that the old spacegroup program could generate the crystal.xsf file automatically, but not the case for the new version.

Can I generate crystal.xsf file directly using the new spacegroup program?

Thank you very much for your help.

Best regards,

Simon

On Fri, Mar 2, 2012 at 8:33 PM, Youbao Zhang <hus...@gmail.com> wrote:

Thank you very much, Christian. It does work once I resolved the following error by adding the title element.

 

Parser ERROR: 

 The Element: title must occur at least 1 times in the

 symmetries element

Now, my input xml file looks:

<?xml version="1.0" encoding="UTF-8" ?>

<symmetries HermannMauguinSymbol="Bmab">

<title>SpacegroupExample</title>

<lattice a="10.0605232" b="10.0605232" c="24.972729" ab="90"

                ac="90" bc="90" ncell="1 1 1" />

<WyckoffPositions>

<wspecies speciesfile="La.xml">

                    <wpos coord="0.0000    0.0000    0.3608 " />

                </wspecies>

                <wspecies speciesfile="Cu.xml">

                    <wpos coord=" 0.0000    0.0000    0.0000" />

                </wspecies>

                <wspecies speciesfile="O.xml">

                    <wpos coord="0.2500    0.2500    0.0000" />

                    <wpos coord=" 0.0000    0.0000    0.1820" />

                </wspecies>

</WyckoffPositions>

</symmetries>

Then I can focus on the supercell problem.

Best regards,

Simon

On Fri, Mar 2, 2012 at 6:10 PM, Christian <chm...@gmail.com> wrote:

I think this must be connected with the changed file format of spacegroup. With exciting helium-3 the symmetries element is the root element. the old way of embedding the symmetries in the structure element lead to inconsistencies. So, we changed it. I did now change the page on http://exciting-code.org/how-to-use-spacegroup  and http://exciting-code.org/spacegroup-input-reference.

On Thursday, March 1, 2012 6:36:59 PM UTC+1, Huskier wrote:

Dear experts on spacegroup:

I encounter a strange problem when I try to run spacegroup program
with input file spacegroup.xml. I googled the internet for a while,
and find nothing about this problem. So could anybody can help me to
fix this problem?

The ERROR is as following......
huskier@SqueezeVM0:~/Downloads/exciting/bin$ ./spacegroup
spacegroup.xml
 ### Using specified input file: spacegroup.xml
 Parser ERROR: The element 'symmetries' requires the attribute
'HermannMauguinSymbol' to be defined.
 stopped

I think the attribute 'HermannMauguinSymbol' is defined in the XML
file ( <symmetries HermannMauguinSymbol = "Bmab"> ).

My folder organized as following (I think it maybe affect the input
spacegroup.xml file of "../xml/excitinginput.xsd", xsltpath="../xml/",
speciespath="../species/"):

exciting/
    bin/
        spacegroup (spacegroup file is here and spacegroup.xml is also
here)
    xml/
    species/

I run the program (spacegroup) inside of  bin/ folder.

The spacegroup.xml file is as following:

<?xml version="1.0" encoding="UTF-8"?>
<?xml-stylesheet href="http://xml.exciting-code.org/inputfileconverter/
inputtohtml.xsl" type="text/xsl"?>
<input xsi:noNamespaceSchemaLocation="../xml/excitinginput.xsd"
    xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsltpath="../
xml/">
    <title>SpacegroupExample</title>
    <structure speciespath="../species/">
        <symmetries HermannMauguinSymbol = "Bmab">
            <lattice a="10.0605232" b="10.0605232" c="24.972729"
ab="90"
                ac="90" bc="90" ncell="1 1 1" />
            <WyckoffPositions>
                <wspecies speciesfile="La.xml">
                    <wpos coord="0.0000    0.0000    0.3608 " />
                </wspecies>
                <wspecies speciesfile="Cu.xml">
                    <wpos coord=" 0.0000    0.0000    0.0000" />
                </wspecies>
                <wspecies speciesfile="O.xml">
                    <wpos coord="0.2500    0.2500    0.0000" />
                    <wpos coord=" 0.0000    0.0000    0.1820" />
                </wspecies>
            </WyckoffPositions>
        </symmetries>
    </structure>
</input>

Best regards,

Thanks.

Simon Huskier

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