It means that the calculation of (nonresonant) Raman coefficients with
finite differences has not been used since years and it is broken. I
have sort of fixed it in the new version but cannot guarantee it works
Paolo
On 05/06/2022 16:23, Aleksandra Oranskaia wrote:
Dear user and developers of QE,
Can someone please explain what is the meaning of this error and how to
fix it?
Input is the same as in PHonon/example12 (qe-6.7) with putting SiH4 in
the middle of the ibrav = 1 with A = 20.0, plus setting lraman = .True.,
deltatau = 0.01.
Error in output:
...
Starting calculation of Raman coefficients
NEW-OLD atomic charge density approx. for the potential
negative rho (up, down): 1.334E-06 0.000E+00
Generating pointlists ...
new r_m : 0.0409 (alat units) 1.1598 (a.u.) for type 1
new r_m : 0.0409 (alat units) 1.1598 (a.u.) for type 2
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine make_pointlists (1):
inconsistent sizes
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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