Hello ^_^
I am currently working with a carbonnanotube structur (see attachment) and came across the following problem:
I wanted to calculate the energy with the PBE-functional but even after some days not even the first iteration step had finished. But when I used the B3-LYP-functional under the same computational conditions in about an hour the first iteration step was completed and in some hours the whole calculation had finished.
Since for comparison reasons I would prefer to use the PBE-functional I would be gratefull if you could tell me what I could change so that the calculation will run in a reasonable time with PBE.
(Note: For PBE I also used ri and marij with the default settings. Both calculations were carried out with the def2-TZVP basis in version 6.2)
Thanks, foea