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EPW velocity Definition between QE-6.0 and QE-7.0
Posted: Fri Nov 04, 2022 4:01 pm
by Vahid
Dear EPW Community,
In the QE-6.0 version of EPW, dipole velocity was defined as
Code: Select all
vkk(:,ibnd) = 2.0 * REAL (dmef (:, ibndmin-1+ibnd,ibndmin-1+ibnd, ikk))
In the latest version, the factor 2 is missing. Are both correct?
Thank you,
Vahid
Vahid Askarpour
Dalhousie University
Halifax, Canada
Re: EPW velocity Definition between QE-6.0 and QE-7.0
Posted: Mon Nov 07, 2022 2:58 pm
by Vahid
Since there has been no response, is it safe to assume that one of those versions is incorrect?
Thanks,
Vahid
Re: EPW velocity Definition between QE-6.0 and QE-7.0
Posted: Mon Nov 07, 2022 4:53 pm
by hlee
Dear Vahid Askarpour:
Please use the recent versions of EPW.
Since EPW v5.4, the expression of dme has changed to make it include the non-local part of pseudopotential and along with this change, the factor of 2 have been removed.
PS) At this point, I don't remember whether the factor of two should be removed in the expression of dme in the previous versions.
Sincerely,
H. Lee
Re: EPW velocity Definition between QE-6.0 and QE-7.0
Posted: Mon Nov 07, 2022 7:07 pm
by Vahid
Dear H. Lee,
Thank you for your response. Upto qe-6.7MAX, the factor 2 is included in the velocity expression. Only 6.8 and 7.0 have removed the 2.
Thanks,
Vahid