[Wien] DOS plot
georg at chem.au.dk
georg at chem.au.dk
Wed May 19 15:37:28 CEST 2004
20 k-points should be enough to get a sensible DOS. If your dos1ev file is full
of zeroes you probably have some problem with your calculation. But that's
imposible to say from the amount of information you give.
Best wishes
Georg
Quoting sdanpol at t2.technion.ac.il:
> HI!
>
> I was trying to make a DOS plot to an extended cell structure (40 atoms, 20
> k-poits) and got a flat line (density=0 for all the range). I was trying to
> change energies and other options, but I got the same result. A friend told
> me
> that 20 k-points are not enough and I need more than 300 to get a good plot.
> However, it is crazy to calculate 300 k-points for a 40-atom structure.
> Please
> advise me what to do.
>
> Thanks, Dani
>
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--
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885
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