Dear Paolo,
Thank you for your reply.
I found out that even without Raman cross sections, phcg gives some
troubles with CG minimization (did not find how to fix it, with ph.x same
input works ok):
" G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1585 1585 397 41655 41655 5161
Reading collected, re-writing distributed wavefunctions
*** Starting Conjugate Gradient minimization ***
*** Conjugate Gradient minimization not converged after 50 iterations
"
Do I understand correctly, that Raman might not work in phcg.x but in ph.x
there are more chances to succeed?
(I was testing phcg.x assuming it might be faster than ph.x for molecules).
--
Best wishes,
Alex (she/her/hers),
phd candidate in chemical sciences
'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)
https://cpms.kaust.edu.sa/
--
This message and its contents, including attachments are intended solely
for the original recipient. If you are not the intended recipient or have
received this message in error, please notify me immediately and delete
this message from your computer system. Any unauthorized use or
distribution is prohibited. Please consider the environment before printing
this email.
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
