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 <[email protected]> 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 <[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 >> > > > _______________________________________________ > 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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