[Pw_forum] Pressure dependent calculations with SO copuling

Sharma SRK Chaitanya Yamijala sharmajncasr at gmail.com
Thu Sep 3 09:16:18 CEST 2015

Dear all,

I need to calculate pressure dependent bandstructure of Bi2Se3 with
spin-orbit coupling. While performing "vc-relax" calculations, I observed
that, "noncollinear stress + GGA not implemented". So, could you please
suggest any alternative way to perform these calculations?

I do have experimental lattice parameters at various pressures and I can
relax coordinates at these lattice parameters. But, I just would like to
know whether such calculations would lead to false predictions or it is
okay to go ahead with these parameters? Last question is mainly because of
one of the earlier posts (by Dr. Axel,
http://qe-forge.org/pipermail/pw_forum/2014-October/105284.html), where,
there was a note on using experimental coordinates in DFT calculations.

Waiting for your suggestions,
Thanking you for your time and support,

*Chaitanya Sharma,*
*Prof. Pati'*s group,
Chemistry and Physics Materials unit,
Lab:: (080-2208) 2581, 2809
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