Dear all,
I have a problem with frequency dependent nonlinear susceptibility of LiB3O5 crystal (LBO, space group no. 33) and with other crystal, LiB6O9F, of the same space group no.33. (1) The corresponding values obtained are several order of magnitude greater than the expected ones. (2) The frequency dependence of nonlinear susceptibility obtained is strange (big non-zero values of the imaginary part of nonlinear susceptibility at the photon energy close to zero) assuming that LBO and LiB6O9F are wide band-gap crystals (Eg > 5 eV). The frequency dependent linear susceptibility of LBO looks relatively good. At the same time the similar values of nonlinear susceptibility calculated for the crystal Li4B6O896 (space group no. 19) are of the acceptable quality. The corresponding files for LBO are attached. Please, advise me how to resolve the problem, or, maybe, some bug of the code takes place (ABINIT_6.0.4)?
Thanks in advance.
Bohdan
Problem with frequency dependent nonlinear susceptibility
Moderators: mverstra, joaocarloscabreu
Problem with frequency dependent nonlinear susceptibility
- Attachments
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lbo_optic_1.in- (3.43 KiB) Downloaded 220 times
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- lbo_optic_2.in
- (681 Bytes) Downloaded 182 times