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xwyan新虫 (正式写手)
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【求助】vasp 如何进行fermi surface的计算，计算完成后用什么软件查看和画图？
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1.vasp 如何进行fermi surface的计算？ 2计算完成后用什么软件查看和画图？ 刚学vasp，在手册上没有看到，请各位多多指教，十分感谢！！ |
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http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?4.4801 Registered Member #1843 Joined Tue Oct 09 2007, 01:07AM posts 10 Dear VASP users, I would like to compute and draw fermi surface of various materials using VASP code. I think information needed to draw fermi surface is in the wavecar file. Dose anyone tell me how to compute fermi surface from wavecar file? Any comments and advice will be greatly appriciated. Thanks in advance. Back to top admin Tue Sep 23 2008, 11:54AM posts 1666 you need a dense k-grid to interpolate the Fermi surface from the EIGENVAL file. WAVECAR is not required for that putpose. Back to top Kitaura Tue Sep 23 2008, 04:01PM Registered Member #1843 Joined: Tue Oct 09 2007, 01:07AM posts 10 Dear admin, Thank you very much for your quick reply. I usually use EIGENVAL file to draw band structure, and I didn't know how to visualize fermi surface from EIGENVAL file. So, please tell me how to visualize fermi surface from the file. (how to visualize a sphere in the case of alkali metal, for example.) Thanks in advance. Back to top lcyin Fri Sep 18 2009, 02:44PM Registered Member #109 Joined: Fri Mar 18 2005, 08:07AM posts 29 Hi Kitaura, I think what you want to do is to plot the isosurface of the electron charge density, is that right? If so, you can check the Band decompose charge section of the VASP Manual. |
8楼2009-11-16 10:06:54