[Pw_forum] Require help in Band structure calcultaion

[Tan Hengxin]

Hi Sayan Chaudhuri,

Since the band gap should be so small, and you have Sn where the SOC should
be important in your system. I think you should try to consider SOC for
this system.For this,you will have to use the ONCV_PBE version that is
designed with full relativity.

Tan
THU

On Wed, Sep 6, 2017 at 2:43 PM, sayan chaudhuri <csayan895 at gmail.com> wrote:

> Dear QE experts,
>
> I am trying to calculate band structure for Full Heusler Fe2TiSn system.
> But instead of getting the usual band gap(0.06eV), in my case the
> conduction and valence band overlaps except otherwise the band structure is
> almost same.
>
> I have tried to do the same calculation using Pbesol pseudopotential and
> ONCV_PBE pseudopotential, but got the same result.
>
> I am atttaching my input files and output band structure. Can somebody
> tell me what is the mistake I am doing?
>
> Thanking you in advance,
>
> Sayan Chaudhuri
> Research Scholar
> IIT Indore
>
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-- 

Tan Hengxin
Department of physics, THU.
Beijing 100084, China
Office: B403,New Science Building
E-mail:t <E-mail%3Athx13 at mails.tsinghua.edu.cn>anhx90 at gmail.com
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