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 <[email protected]> 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 <[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] > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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