ABINIT Discussion Forums

trf2_1.in Dear abinit users, I have been trying to calculated phonon frequencies, band structures and eventually thermal properties of quartz SiO2 using the parallel version of abinit. During the step where the generation of DDB's is taking place my calculation fails. I do not know whether it has t...

Dear Dr. Ilukacevic,
I have increased ng2qpt by a factor of 4 or even 6 but the same error comes back. I also decreased thmtol to the default value of 0.05 but still the same error.

Thank you!

Dear Abinit Users, I keep getting this error and cannot figure out how to fix it: thm9 : ERROR - No thermodynamical function is printed out : the tolerance level that was asked has not been match with the grids specified. Action : in the input file, increase the resolution of grids ng2qpt, or decrea...

Dear Igor, thank you for your reply. Since then i have been able get phonon dispersion curve for b-SiC. Now I am trying some other structures - cryt-SiO2. After generating DDB files and combining them together, the following step of computing interatomic force constants gives me the following error:...

I have been going through tutorespn tutorials and simply trying to compute frequencies at Gamma point of b-SiC. If anyone has done it successfully could you please share the wisdom. RF2 tutorial fails to produce the out file with frequencies and it is too complicated. I get lost in changing the vari...