<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"><head><meta http-equiv=Content-Type content="text/html; charset=utf-8"><meta name=Generator content="Microsoft Word 15 (filtered medium)"><style><!--
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--></style></head><body lang=EN-US style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal>Dear experts, I am having a compact cluster with 100gb RAM, 36 cores and 12 TB SATA hard disk with CentOS.<o:p></o:p></p><p class=MsoNormal>I want to calculate the band structure at the surface of topological insulator. Below are the steps I have used for the detailed calculation.<o:p></o:p></p><p class=MsoNormal>After initialization, I run a pbe scf using <o:p></o:p></p><p class=MsoNormal>“run_lapw -p -ec 0.0001 -cc 0.001 -NI”<o:p></o:p></p><p class=MsoNormal>Save the result using <o:p></o:p></p><p class=MsoNormal>“save_lapw <b>pbe</b>”<o:p></o:p></p><p class=MsoNormal>In the next step <o:p></o:p></p><p class=MsoNormal>“init_so_lapw” ( took the default parameters, magnetization is 0 0 1)<o:p></o:p></p><p class=MsoNormal>“Init_nl_vdw “ (kernel type 1)</p><p class=MsoNormal>“init_mbj_lapw”</p><p class=MsoNormal>“run_lapw -p -so -i 1 -NI”</p><p class=MsoNormal>“save_lapw <b>mbj</b>”</p><p class=MsoNormal>“init_mbj_lapw”</p><p class=MsoNormal>Took the selection 2 for surface calculation, and lmbj for potential </p><p class=MsoNormal>And finally I run “run_lapw -p -lmbj -so -ec 0.0001 -cc 0.001 -i 999 -NI”</p><p class=MsoNormal>And then I save the result using save_lapw <b>lmbj</b>.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>I want to know whether these are the correct steps for calculating band structure at the surface or I have to used DFT-D3 for the correction of dispersion which are basically used for the surface calculation. If DFT-D3 must be used for the surface calculation to show Dirac Cone/band inversion nature, then what modification I have to do in my steps to use DFT-D3 so that I can get a clear Band structure with Dirac Cone.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Thanks in Advance </p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal>Regards<o:p></o:p></p><p class=MsoNormal>Burhan Ahmed<o:p></o:p></p><p class=MsoNormal><b>Research Scholar, AUS <o:p></o:p></b></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>