I am trying some Mn monolayer spin spiral calculation with the Max 5.1 version. And I encounter some problem which I think maybe a bug.
I try to describe the problem below.
I have generated the input files using the following input to the inpgen.
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Mn UML
&input film=T /
&lattice latsys='hdp', a=4.70226090 /
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25 0.000000 0.000000 0.000000
&factor 1. 1. 1. /
&qss 0.25 0.25 0.0 /
&exco xctyp='vwn' /
&kpt nkpt=1024 /
This should break the symmetry and the user should be able to change the "qss" values in "inp.xml".
I change them as follows
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<qss>0.041666670 0.083333330 .0000000000</qss>
and I also change the beta to "0.5*Pi" in "atomGroups".
Now I get an error while running fleur. The error is "Error message: Symmetry incompatible with Spin-Spiral".
I found a possible way around for this. Now when I am generating the input files using
, then only I can run the fleur code with the above-mentioned modifications in the "inp.xml" file.
On a side note, with "&qss 0.25 0.25 0.0 /" the number of k-points generated is 1035 while with "&qss 0.15 0.25 0.0 /" the number of k-points generated is 1024.