Abolore,I do not know any standard set of k-points for monoclinic system. Chose the points that you think are representative, e.g, half of every reciprocal lattice vectors, and path between them. I suggest you first calculate the DOS, locate the points of the valence band maximum and conduction band minimum, and be sure that they are in included in the k-points path of the band diagram. Some maxima of the DOS are related to lines were some bands are flat. Assure that these lines are included in the path. A good method is to explain the DOS features with the band diagram. If some feature cannot be explained with the band diagram, investigate the reason. It is like choosing 4 or 5 cities to visit in a tour by Italy, with a good choice you will get some idea about the country and you can explain some of the history from the monuments and museum, or the cafes that you visited. As there is no convention for the letters that design the k-points in a monoclinic crystal, PLEASE, indicate the coordinates of the points in the figure caption or in the text. [Pw_forum] k-point *Abolore Musari* abmus007 at gmail.com <pw_forum%40pwscf.org?Subject=%5BPw_forum%5D%20k-point&In-Reply-To=> *Mon Apr 25 23:57:21 CEST 2011*
- Previous message: [Pw_forum] why are there two Fermi energies? <http://www.democritos.it/pipermail/pw_forum/2011-April/020228.html> - *Messages sorted by:* [ date ]<http://www.democritos.it/pipermail/pw_forum/2011-April/date.html#20233> [ thread ]<http://www.democritos.it/pipermail/pw_forum/2011-April/thread.html#20233> [ subject ]<http://www.democritos.it/pipermail/pw_forum/2011-April/subject.html#20233> [ author ]<http://www.democritos.it/pipermail/pw_forum/2011-April/author.html#20233> ------------------------------ Dear QE User, I am having a problem as regard (k-point) I am working on monoclinic system, and am using xcrysden to get my k-point and my question is how do I know the special points (k-points) to select from the Brillion zone in the xcrysden k path selection? Thanks in anticipation of your favourable assistance Musari Abolore Dept Of Physics University of Agriculture, Abeokuta Nigeria -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110425/58c1cbb1/attachment.htm -- Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenendez -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110425/c7881942/attachment.htm
