Hi,
I just started to using materials studio software on projects regarding "Single walled-carbon nanotube and Si doped single walled-carbon nanotube upon CH3OH adsorption. My pristine (8,0) SWCNT structure refering to
http://www.scientific.net/AMR.678.179
After i try to optimize the prinstine (8,0) SWCNTstructure, somehow it is fail to converge at 1000 iterations. After that, i try to apply smearing of 0.005 Ha but still it is fail to converge. Together i attach the structure that I draw. Hopefully you can provide a solution to my problem.
I just started to using materials studio software on projects regarding "Single walled-carbon nanotube and Si doped single walled-carbon nanotube upon CH3OH adsorption. My pristine (8,0) SWCNT structure refering to
http://www.scientific.net/AMR.678.179
After i try to optimize the prinstine (8,0) SWCNTstructure, somehow it is fail to converge at 1000 iterations. After that, i try to apply smearing of 0.005 Ha but still it is fail to converge. Together i attach the structure that I draw. Hopefully you can provide a solution to my problem.
