[Pw_forum] Require help in Band structure calcultaion

[Tan Hengxin]

In my experience, if full-relativistic PPs are used, you can not get
collinear polarized DOS.
If you only wanna get spin polarized DOS, just use scaler-relativistic PPs.

Tan

On Thu, Sep 7, 2017 at 4:55 PM, sayan chaudhuri <csayan895 at gmail.com> wrote:

> 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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>
>
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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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