[Wien] Max abs(L) in clmsum and vcoul

[Peter Blaha]

There is no automaic way to increase this.
You have to edit case.in2(c) and complete the LM list yourself.

Check out the tables in chapter lapw2 in the UG, where the LM values
are listed for cubic symmetry and the LM-rules for other point groups.
(point groups of your atoms are listed in case.outputs)


Am 13.10.2014 16:57, schrieb John Rundgren:
> Dear W2k team,
>
> I am running a GaAs110 surface structure using W2k. Start of calculation using w2web gives GaAs110.clmsum and GaAs110.vcoul with abs(L) <= 6.
>
> How can one change the start so that max(abs(L)) is a given value, for example 7 ? UG seems silent on this issue.
>
> Best regards,
> John Rundgren
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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