Dear experts, I am having a compact cluster with 100gb RAM, 36 cores and 12 TB SATA hard disk with CentOS. I want to calculate the band structure at the surface of topological insulator. Below are the steps I have used for the detailed calculation. After initialization, I run a pbe scf using “run_lapw -p -ec 0.0001 -cc 0.001 -NI” Save the result using “save_lapw pbe” In the next step “init_so_lapw” ( took the default parameters, magnetization is 0 0 1) “Init_nl_vdw “ (kernel type 1) “init_mbj_lapw” “run_lapw -p -so -i 1 -NI” “save_lapw mbj” “init_mbj_lapw” Took the selection 2 for surface calculation, and lmbj for potential And finally I run “run_lapw -p -lmbj -so -ec 0.0001 -cc 0.001 -i 999 -NI” And then I save the result using save_lapw lmbj. 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. Thanks in Advance Regards Burhan Ahmed Research Scholar, AUS |
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