[Wien] band structure plot problem again

[Peter Blaha]

You are missing in your description:

Generation of case.klist_band (from templates, xcrysden or by hand)

x lapw1 -up -p -band
x lapw1 -dn -p -band

Otherwise, you use in lapwso the eigenvectors with the k-mesh of the normals scf cycle.

Am 13.11.2011 03:26, schrieb 王静:
> Sir,
>
>    The band structure from my GGA+SOC+U calculation is strange. It is divided to several longitudinal thin rectangle instead of an integrated 2D plan. I have succeed in plotting band structure from GGA and GGA+SOC method. My steps are as following (GGA+SOC+U):
> x lapwso –band –up –orb –p
> edit case.insp
> x spaghetti –up –so –orb –p
> plot bandstructure
> In this process no error occurred.
> I do not know whether the description on the band structure is clear. I tried to attache it but failed for size limited.
> Thanks for any help!
>
>
> 	
>
>
> 　　　　　　　　wangjingjing at ciac.jl.cn
> 　　　　　　　　　　2011-11-13
>
>
>
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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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