[DFTB-Plus-User] Issues

Sarah Gamal s.abouelhasab at gmail.com
Tue Apr 16 08:43:08 CEST 2019

Any help?

> On Apr 7, 2019, at 11:52 AM, Sarah Gamal <s.abouelhasab at gmail.com> wrote:
> Dear users,
> I have some questions regarding some results obtained from the software:
> 1-After optimizing the system in figure 1, I found a broken bond at the end of the structure.
> 2-I tried to calculate the DOS for structure in figures 2,3. The band gap for the large pore is less than the band gap for the small pore, and this is inconsistent with the theory.
> 3-Regarding the band structure file, how can I plot it and how can I determine different bands?
> Regards,
> Sarah
> <1.png>
> <2.png>
> <3.png>

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