[Wien] calculation of surface/slab using lmbj potential

[Peter Blaha]

But then you need also to include   -nlvdw   in run_lapw, (also in the 
previous bulk optimization.


Am 20.06.2023 um 12:08 schrieb Burhan Ahmed:
> To include van der waals interaction (van der calculation)
> 
> On Tue, 20 Jun, 2023, 3:31 pm Peter Blaha, <peter.blaha at tuwien.ac.at 
> <mailto:peter.blaha at tuwien.ac.at>> wrote:
> 
>     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
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
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