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<p>Dear Wien2k users,</p>
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<p> I have been trying to figure out how much difference does it make if I <span style="font-size: 12pt;">calculate bandstructure </span></p>
<p><span style="font-size: 12pt;">of Sb2Te3 </span><span style="font-size: 12pt;">with experimental and optimized lattice </span><span style="font-size: 12pt;">parameters. I have optimized both c/a and internal </span></p>
<p><span style="font-size: 12pt;">coordinates but </span><span style="font-size: 12pt;">the </span><span style="font-size: 12pt;">band </span><span style="font-size: 12pt;">gap
</span><span style="font-size: 12pt;">for optimized structure is only about 13 meV whereas with </span><span style="font-size: 12pt;">experimental </span></p>
<p><span style="font-size: 12pt;">lattice constants it is about 0.2 eV. I was expecting some </span><span style="font-size: 12pt;">difference but this is more than an order of </span></p>
<p><span style="font-size: 12pt;">magnitude smaller. I am </span><span style="font-size: 12pt;">wondering if anyone else has faced this issue.</span></p>
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</span></p>
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<p><span style="font-size: 12pt;">Regards,</span></p>
<p><span style="font-size: 12pt;">Fhokrul</span></p>
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