[Wien] calculation of surface/slab using lmbj potential

[Peter Blaha]

Looks ok, beside:

Why do you do     Init_nl_vdw     ???

Am 20.06.2023 um 11:31 schrieb Burhan Ahmed:
> 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 by considering the van der waals 
> interaction of 6ql topological insulator. Below are the steps I have 
> used for the detailed calculation.
> 
> Optimized the cell with PBE.
> 
> 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 with lmbj potential available in wien2k_23.
> 
> Thanks in Advance
> 
> Regards
> 
> Burhan Ahmed
> 
> *Research Scholar, AUS *
> 
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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