[Wien] about RMT

[Peter Blaha]

When you use the structeditor (generation of structure) and befor you 
save the structure, there is a "line" saying: "set your sphere sizes" 
(do it at least once).

PS: If you are a beginner with wie2k and you start with this structure - 
good luck.

You need probably some big cluster (with maybe at least 64 cores) and 
the mpi-version. Just remember: during init_lapw: just use ONE k-point 
and RKMAX=2.5 - 3.0


On 04/11/2014 11:03 AM, 许文武 wrote:
> Dear,
>         Soryy to trouble you. I have trouble in choosing proper RMT
> parameters of Au38(SCH3) system. the structure of Au38(SCH3) has been
> attached. I hope that you could help me with it. Thank you very much.
> ps: I use the w2web to run init_lapw, and the default value of RMT is 2
> for 4 atoms. When the nn value is set as 2, the errors occur.  When I
> choose smaller values, warnings occur.
> Best wishes
> Wenwu
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
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