[Pw_forum] Require help in Band structure calcultaion

[sayan chaudhuri]

Dear Sir,

Thank you a lot for the suggestion. I will try it.
Can we calculate a spin polarized DOS using spin orbit coupling? (Since
here we are performing a noncollinear calculation when taking SOC in
consideration)

On Thu, Sep 7, 2017 at 1:30 PM, Tan Hengxin <tanhx90 at gmail.com> wrote:

> 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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