[Wien] number of k-points problem when plotting band structure

[Peter Blaha]

Maybe it is a spin-polarized case ?

Then you have to edit optimize.job  and execute   runsp_lapw
instead of   run_lapw.

Am 06.11.2011 05:39, schrieb 王静:
> Thanks. I have drawn the band structure following your advice.
> Here is another problem I met. It is my first time to do volume optimization using Wien. The Optimization always stops with “LAPW1 -Error”. The lapw.error file looks like this:
>   Error in LAPW1
>   'INILPW' - can't open unit: 18
>   'INILPW' -        filename: XXX.vsp
>   'INILPW' -          status: old          form: formatted
>   'LAPW1' - INILPW aborted unsuccessfully.
> I have tried two systems and they are both stopped with the same error. Could you please help me to find where is wrong?
> Thanks again for your help!
> 
> 	
> 
> 
> 　　　　　　　　wangjingjing at ciac.jl.cn
> 　　　　　　　　　　2011-11-06
> _______________________________________________Wien mailing listWien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-----------------------------------------
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
-----------------------------------------