EPW Forum

Posted: **Thu Aug 03, 2017 12:51 pm**

Dear developers:

I have one simple question on calculation of dipole matrix elements in the Bloch representation.
I found that this calculation is done in the subroutine of compute_pmn_para in pw2wan90epw.f90.

Well, unlike in the calculation of Amn and Mmn, it seems that the terms of augmentation charges in USPP irrespective of spin-orbit coupling is not considered. Although the becp array is set up, it is not used.

Is this missing guaranteed not to give rise to problem?

Sincerely,

Hyungjun Lee
Postdoc in EPFL

Posted: **Thu Aug 03, 2017 1:56 pm**

After checking the website, I realised that support of USPP will be done in the next release (v4.3); I checked the version of 4.2.

Sorry for inconveniences.

Sincerely,

Hyungjun Lee
Postdoc in EPFL

Posted: **Thu Aug 03, 2017 4:23 pm**

Dear Hyungjun Lee,

Thank you for your interest in the EPW code.

Indeed, this is scheduled for the next EPW v4.3 version.

Best,
Samuel

EPW Forum

augmentation charge term in dipole matrix elements

augmentation charge term in dipole matrix elements

Re: augmentation charge term in dipole matrix elements

Re: augmentation charge term in dipole matrix elements