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Posted: **Tue May 14, 2013 6:47 am**

Dear sir,
I know the procedure of calculating DOS and band structure of a solid. But i have to take a cluster in a box. I am confused in making kpoint files for them. Please help.

Posted: **Tue May 14, 2013 2:45 pm**

The cluster in a (large) box is an equivalent to a molecular calculation. This does not need any sampling in the k-space. Use Gamma point only.

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K-point file for band structure and DOS of a cluster.

K-point file for band structure and DOS of a cluster.

K-point file for band structure and DOS of a cluster.