ABINIT Discussion Forums

Dear friends,

To experience the new spin-polarized Raman spectra feature under Abinit 6.0.3, I built a magnetic system called Graphone [Nano Lett. 9, 3867(2009)], which contains one hydrogen and two carbon atoms.

Tests show that the Raman calculation always fails at the final stage (non-linear calculation) with the following error. I doubled the cell size and this error disappears. I checked the relevant built-in tests and found that those systems possess even electron number too.

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Weights 243.586619192705 90.2217252787174
243.586619192705 243.586619192705 90.2217252787174
90.2217252787174 90.2217252787174 90.2217252787174
90.2217252787174 90.2217252787174

getshell : BUG -
The calculated weights do not solve the linear system for all k-points.
Action : contact ABINIT group.
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So, I am wondering what the cause is and if there are any other ways to overcome it. For your convenience, my test files are attached (delete the .in at the end of the file name).

Thanks.

Sincerely,
Guangfu Luo

Dear Guangfu Luo,

The computation of Raman intensities with spin-polarized insulating systems
is not completely finished in v6.0 . It might be available soon, in ABINITv6.2 ,
if we solved the last remaining bug(s).

Best,
X