Thanks very much for your very kind help! -----原始邮件----- 发件人:"Ludwig, Stephan" <[email protected]> 发送时间:2015-04-17 20:52:28 (星期五) 收件人: "[email protected]" <[email protected]> 抄送: 主题: [Pw_forum] uniform k-point grid with option 'automatic'??
Hi, I have a question concerning the option 'automatic' for k_point card: In order to use the epsilon.x postprocessing tool I need a uniform k-point grid. In the manual for epsilon.x (http://web.mit.edu/espresso_v5.0.1/i386_linux26/espresso-5.0.1/PP/Doc/eps_man.pdf) it is said that the option automatic is not suitable: Epsilon.x doesn’t support the reduction of the k-points grid into the unreducible Brillouin zone, so the previous PW runs must be performed with a uniform k-points grid and all k-points weights must be equal to each other, i.e. in the k-points card the k-points coordinates must be given manually in crystal or alat or bohr , but not with the automatic option. On the other hand I read in the pw_user_guide (http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide.pdf) that in order to obtain a uniform k-point grid I shall use the option automatic: In the latter case, you should specify a uniform grid of points. For DOS calculations you should chooseoccupations='tetrahedra' together with an automatically generated uniform k-point grid (card KPOINTS with option \automatic"). So what is the truth? Thanks and regards Stephan Ludwig
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