ABINIT Discussion Forums

Reinstalation of Abinit from ports solved the problem.

wojtek

Dear Eric, thank you very much for your answer. I used the occopt flag before; however, somehow I deleted it when I've tried a different combination of instructions. Following your suggestion I've tried the calculation with the flags nspden=2, nsppol=2 (and occopt=3) but the result was the same: cal...

Dear All, I try to calculate an energy of Ti2N with one Ti atom substituted by Mo. The calculation suddenly stops during structure optimization (without that works well). For this calculation I used PAW downloaded from Abinit website. The toldff was set to 4e-5 to make the calculation faster, not to...