[QE-users] raman with phcg

[Aleksandra Oranskaia]

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/

-- 

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