Dear Mortars Thank you for guidelines. I concluded that if I replace the line
K_POINTS gamma With line similar to the following K_POINTS 1 1 1 1 1 1 I will be able to do the berry phase calculations with pw.x program. Is it true? Cordially yours Parham Shenavar Electronic Engineering Shiraz university, On Jul 23, 2016 7:27 PM, "Mostafa Youssef" <[email protected]> wrote: > Dear Parham, > > I never studied quantum dots , so I cannot give a particular > recommendation. But for the electric field in Berry phase formalism I can > say that Gamma point only is not implemented in pw.x but it the default and > only option in cp.x. In pw.x you can use one kpoint but it has to be > shifted (not gamma). > > >From my experience nberrycyc beyond 2 does not change any of the > calculated properties I have tested. Even the default 1 is great. > > It is up to you to decide how much field you need to apply. But there is a > "computational" maximum that can be estimated by Egap/(L x k) > > Egap: band gap > L: supercell length > K: kpoints along the length L > > > Regards, > Mostafa > MIT > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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