Hello Stefano, I am trying to make to programme, which able to generate the k-points automatically along given two points. But from where I get some hint to do this? And what is */awk/java/whathever_you_are_familiar_with* ?
thanks On Thu, Aug 7, 2008 at 9:45 AM, Stefano de Gironcoli <degironc at sissa.it>wrote: > 1.) change the plotting range given in input to your plotting routine > 2.) write a 5-10 line fortran_code/bash_script > /awk/java/whathever_you_are_familiar_with that makes this trivial task > for you and feed the resulting data to pw.x > best regards, > Stefano > > > Bipul Rakshit wrote: > > Hello PWscf users, > > I have a question about the band structure. > > 1. I have plotted the band structure of ScSb. There i found that in > > that post script file it draw the band very near the fermi level > > (-12.0:3.0) only. But if I want the bands range say -20:20, what and > > where I have to change? > > > > 2. I have given the K-points as used in Si calculation in examples, in > > my ScSb file. It works well. But I am also using SIESTA, where we > > mention the k-points as below > > > > BandLinesScale pi/a > > %block BandLines # These are comments > > 1 0.000 0.000 0.000 \Gamma # Begin at Gamma > > 25 2.000 0.000 0.000 X # 25 points from Gamma to X > > 10 2.000 1.000 0.000 W # 10 points from X to W > > 15 1.000 1.000 1.000 L # 15 points from W to L > > 20 0.000 0.000 0.000 \Gamma # 20 points from L to Gamma > > 25 1.500 1.500 1.500 K # 25 points from Gamma to K > > %endblock BandLines > > > > the first column after* %block BandLines* shows the number of points > > between the given k-points (like 25 points between Gamma and X). In > > this way we dont have to mention all the k-points and we get a smooth > > graph. But in pwscf I have to mention all the k-points in order to get > > a smooth graph as in the example of Si. > > So my question is, is there any way so that we have to mention only > > the points at the zone boundary, and rest of the points it will take > > automatically? > > > > -- > > Bipul Rakshit > > PhD Student, > > Barkatullah University, > > Bhopal 462026, > > MP, India > > ------------------------------------------------------------------------ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Bipul Rakshit PhD Student, Barkatullah University, Bhopal 462026, MP, India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080807/cf8ade65/attachment.htm
