Dear all,
I am a new exciting user. When I ran a calculation for SiC (7,0) nanotube, I got the following error:
Error(checkmt): muffin-tin tins overlap for
species 1 atom 12
and species 2 atom 13
Sum of muffin-tin radii : 4.000000000
Distance between atoms : 3.408901211
I have viewed my input file by xcrysden, and the structure can be viewed fine.
Note that Running the same input in ELK progrom is also fine. My exciting input file is as follow:
<input>
<title>SiCNT70</title>
<structure speciespath="/public/home/lyzhao/soft/exciting/species">
<crystal>
<basevect> 15.11780907 26.18481349 0.00000000</basevect>
<basevect>-15.11780907 26.18481349 0.00000000</basevect>
<basevect> 0.00000000 0.00000000 10.25932318</basevect>
</crystal>
<species speciesfile="C.xml">
<atom coord="-0.406509 0.247018 1.120971 "/>
<atom coord="-0.255409 0.312338 1.120890 "/>
<atom coord="-0.288600 0.519131 1.120925 "/>
<atom coord=" 0.406509 -0.247018 1.620971 "/>
<atom coord=" 0.255409 -0.312338 1.620890 "/>
<atom coord=" 0.288600 -0.519131 1.620925 "/>
<atom coord="-0.247018 0.406509 1.620971 "/>
<atom coord="-0.312338 0.255409 1.620890 "/>
<atom coord="-0.519131 0.288600 1.620925 "/>
<atom coord=" 0.247018 -0.406509 1.120971 "/>
<atom coord=" 0.312338 -0.255409 1.120890 "/>
<atom coord=" 0.519131 -0.288600 1.120925 "/>
<atom coord="-0.627931 0.372069 1.120842 "/>
<atom coord=" 0.627931 -0.372069 1.620842 "/>
</species>
<species speciesfile="Si.xml">
<atom coord="-0.518515 0.295438 1.289017"/>
<atom coord="-0.318474 0.263410 1.289031"/>
<atom coord="-0.255138 0.409502 1.289058"/>
<atom coord=" 0.518515 -0.295438 1.789017"/>
<atom coord=" 0.318474 -0.263410 1.789031"/>
<atom coord=" 0.255138 -0.409502 1.789058"/>
<atom coord="-0.295438 0.518515 1.789017"/>
<atom coord="-0.263410 0.318474 1.789031"/>
<atom coord="-0.409502 0.255138 1.789058"/>
<atom coord=" 0.295438 -0.518515 1.289017"/>
<atom coord=" 0.263410 -0.318474 1.289031"/>
<atom coord=" 0.409502 -0.255138 1.289058"/>
<atom coord="-0.376219 0.623781 1.288988"/>
<atom coord=" 0.376219 -0.623781 1.788988"/>
</species>
</structure>
<groundstate
ngridk="1 1 5">
</groundstate>
<properties>
<bandstructure>
<plot1d>
<path steps="100">
<point coord="0.500 0.500 0.500" label="T" />
<point coord="0.000 0.000 0.000" label="GAMMA"/>
</path>
</plot1d>
</bandstructure>
</properties>
</input>