Respected Sirs/Friends,
For anatase band structure calculation, I
used pseudopotential Ti with non-linear core correction and O without
nonlinear core correction.
Is it right to do such a band structure calculation?
With Regards,
A.Suresh,
R
Dear Mostafa,
Thanks for the info.
Best regards
Subhodip
Subhodip Chatterjee
Junior Research Fellow
Department of Chemistry
University of Calcutta
Kolkata, India
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Dear Subhodip,
Check example04 provided with pw.x. You can find it in:
/Espresso_folder/PW/examples/example04
>From README:
example04:
This example shows how to calculate the polarization via Berry
Phase in PBTiO3 (contributed by the Vanderbilt Group in Rutgers
University).
I wou
