frequencies at the valley point (first 6 modes). At the valley
point also imposing the acoustic sum rule makes no sense.
Any suggestions or leads on this matter would be useful.
Thanks and regards
Banhi
---
Dr. Banhi Chatterjee
Post doctoral researcher
On 28.05.2024 12:00, users-requ
. Banhi Chatterjee
Post doctoral researcher
On 16.02.2024 12:00, users-requ...@lists.quantum-espresso.org wrote:
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equations describe it. I tried to look through the source code but it is
a bit puzzling for me how to connect it with the threshold of the
conjugate gradient method used to iteratively solve the DFPT equations.
any suggestions would be helpful.
Regards
Banhi
--
Dr. Banhi Chatterjee
Pos
n replying, please edit your Subject line so it is more specific
than "Re: Contents of users digest..."
Today's Topics:
1. Convergence issue with the mbJ TB09 functional (Banhi Chatterjee)
2. Regarding dos under the application of transverse electric
field (Satyasiba
e to set
the
c parameter in tb09."
I cannot find the attached file to proceed with this anymore. I would
appreciate any help on this issue.
Regards
Banhi
--
Dr. Banhi Chatterjee
Post-doctoral researcher
Jozef stefan Institute, Ljubljana,
coefficients are correctly computed, there will be a column
labelled "Raman" and one "depol.fact" (depolarization factor) in the
output
of dynmat.x. You can plot it the way you prefer. Note that the
calculation
of Raman cross sections was disabled in example15.
Paolo
On Fri, Jun
correct way to extract the Raman
intensities. If not,
where can I find how to do this in an appropriate way.
Thanking you,
Banhi Chatterjee
--
Dr. Banhi Chatterjee
Post-doctoral researcher
Jozef stefan Institute, Ljubljana, Slovenia
e-mail: banh
