Dear Siesta Users,
I want to do a geometry optimization on a boron-nitrogen nanotube. I have tried approximately one month and unfortunately, my efforts were not successful. After 1000 CG step the relaxed geometry was not achieved, and the tube destroyed during optimization. I think something is wrong with my input file. The input file is attached. I rely appreciated anyone who look at this input file and give me any suggestion. Thanks a lot in advance Best regards E. Shakerzadseh E-mail: [email protected]
BN50.fdf
Description: application/vnd.fdf
