[Wien] Right Track

[mkhsabra at aec.org.sy]

Dear Prof. Blaha;

I would like to calculate the band structure of polyactylene in roder fo find 
the band gap and the band width.

thank you 

> > I have killed the job. I started from the beginning :
> > RMT for C 1.1 for H 0.55 nn-dist=2.059
> 
> When nn-dist is 2.059 you should use spheres of 1.3 and 0.65 (if you intend
> to optimize the structure (forces)) or even 1.35 and 0.70 if you do not
> want to optimize the structure.
> 
> Changing spheres from 0.55 to 0.70 makes the run more than 10 times faster.
> 
> > the outputst file has the warning !!!!
> > in file in1_st, I changed Rmt*K-max from 7.0 to 3.0
> > in in2_st , I changed Gamx from 14.0 20.0
> > No. K point (Kgen) 500
> 
> Probably still too much!!! Since you do not tell us what exactly you want
> to calculate we can only "guess". Start with ONE as I told you before.
> 
> > in file outputd Gmin=10.9 Gmax=20 and 17469 plane wave generated.
> >
> > Is this Ok. would I start ?


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