I think Wannier will helps you. Yun-Peng
On 09/30/2011 09:54 AM, Abbas Ebnonnasir wrote:
Dear SIESTA users,I'm trying to find out how I can identify each band in band structure plot, resulted from SIESTA, i.e, I need to know which band belongs to which molecular/crystal orbital (which one is Pi, which one is Pi*, Sigma....).Any comment will be appreciated. Thank you in advance. All the wishes, -Abbas
