[Wien] How to use wien2k to calculate defect formation energy?

yxl at email.jlu.edu.cn yxl at email.jlu.edu.cn
Thu May 25 04:11:50 CEST 2006


Dear users,
    Thank you very much for your help! But i have one more question. I should take care of my k-mesh , "if the k-mesh for the supercell is b*b*b and that
supercel is n*n*n times the single cell, then a comparable k-mesh for
the single cell is nb*nb*nb" . 
    How can i change the k-mesh directly, just by changing the total number of k-points indirectly? 
    Thank you very much!
yours sincerely,
hongxia


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