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 <[email protected]> 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Tan Hengxin Department of physics, THU. Beijing 100084, China Office: B403,New Science Building E-mail:t <e-mail%[email protected]>[email protected]
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