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.
K-point file for band structure and DOS of a cluster.
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shyam
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K-point file for band structure and DOS of a cluster.
Last edited by shyam on Tue May 14, 2013 6:47 am, edited 1 time in total.
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admin
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K-point file for band structure and DOS of a cluster.
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.
Last edited by admin on Tue May 14, 2013 2:45 pm, edited 1 time in total.