Hello,
Raman in metals is tricky. Also, the Raman laser resonates with the
electrons, which means that you most likely should do it
frequency-dependent. The best way to compute, in my opinion, is to
compute the frequency-dependent dieletric tensor with epsil.x (requires
a lot of empty bands to converge) and do its numerical derivative by
finite differences along the phonon mode displacements (which you can
get from matdyn, or just from the dynamical matrix file).
It is not very expensive, since no supercell is required. Do not forget
to ask the experimentalist what is the energy of their laser.
hth
On 10/2/25 20:45, sdipak wrote:
Dear all,
I’m currently working on Raman spectra calculations for a magnetic
insulating material. Specifically, I’m using norm-conserving
pseudopotentials and nspin=2 to capture the magnetic ground state.
However, when I tried to do the ph.x calculation with lraman=.true.,
it throws the following error.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine phq_readin (1):
no elec. field with metals
%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Can someone recommend the workflows or strategy for Raman calculations
in magnetic insulators?
--
Thanks & Regards,
Dipak Sahu
PhD Scholar, Dept. of Physics
Indian Institute of Technology Kanpur
Contact: +91 7750055302
Alternate email: sdipak3...@gmail.com
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Dr. Lorenzo Paulatto
IR IMPMC - CNRS UMR 7590 / Sorbonne Université / MNHN
phone: +33 (0)1 442 79822 / telegram: lpaulatto
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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warfare.
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