Dear Julia, They are of course in the reciprocal space no matter you want them to be or not! If your K-mesh is dense enough (which is not in your current input) and along the right paths (Which still aren't: GAMMA-to-M-to-K-to-GAMMA), then there are some parameters you need to check such as smearing/K-points/ecut/ecutrho convergence.
Your smearing looks high to me and your ecut is too much for a PAW pseudo potential that you are using. Also you need to specify ecutrho as well because the default value is used in the case of norm conserving one. HTH. Hadi. -----Original Message----- From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On Behalf Of jbobak Sent: 10 March 2014 18:14 To: PWSCF Forum Subject: Re: [Pw_forum] Yet another question about graphene bandstructure Hi Hadi, Thank you for your quick response! I have tried that K-path also (I remain confused as to whether K-paths are in real or reciprocal space, so I tried both) with a similar result. Julia > Dear Julia, > > I guess your K-path is not entirely coincides with the high symmetry > points for graphene. Make sure you span the following routes with > enough > K: > > 0 0 0 > 0.666 0.333 0 > 0.5 0.5 0 > 0 0 0 > > > HTH, > > Hadi. > -----Original Message----- > From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] > On Behalf Of jbobak > Sent: 10 March 2014 17:04 > To: pw_forum at pwscf.org > Subject: [Pw_forum] Yet another question about graphene bandstructure > > Hi all, > I've searched the forum for this question, but nobody seems to be > having quite the same issue, so I expect I'm doing something uniquely > stupid. I am trying to calculate the band structure of graphene (using > Espresso > 5.0.3) for practice before I use a more complicated system. I do an > SCF calculation with just the unit cell (2 atoms) with automatic > k-points 18 > 18 1 0 0 0. Then I do a band structure calculation with k-points as > follows: > > K_POINTS {tbipa} > 7 > 0.00000 0.00000 0.00000 1 > 0.28868 0.16666 0.00000 1 > 0.57735 0.33333 0.00000 1 > 0.43301 0.41666 0.00000 1 > 0.28868 0.50000 0.00000 1 > 0.14435 0.25000 0.00000 1 > 0.00000 0.00000 0.00000 1 > > I then run bands.x, followed by plotband.x which I run interactively. > Everything works fine in that I get no errors, but the bandstructure > plot is wrong (see attached pdf). The bands should cross at the K > point. I think the problem has something to do with the k-points, > which is why I have reproduced them above, but I have also attached > the relevant input and output files. Could it be because the > high-symmetry k-points I selected are not present in the automatically > selected grid? > > Thank you so much for any help, > Julia Bobak > > Research Assistant > University of Victoria, Victoria, BC, CANADA > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
