Dear Julia, There is just one important kpoint you shoul always pay attention to. I have searched in your .out scf file for the following kpoint: ?? k = 0.3333-0.5774 0.0000 (? 9480 PWs)?? bands (ev): ?? -15.8238 -15.8238 -13.8119? -3.1950? -3.1950?? 7.4201?? 9.7195?? 9.7195 you can find the Dirac piont here. Bit I think there is an error with your Fermi energy, because Fermi energy should be also the same as the two energies in "red".
mohammad On Tuesday, March 11, 2014 2:08 AM, jbobak <jbobak at uvic.ca> wrote: Hi Hadi, Thank you so much for all the help! Two quick questions, when you say the K-mesh is not dense enough do you mean in the original SCF calculation (18x18x1) or do you mean I should choose more points along the Gamma->K->M->Gamma path? I have tried a variety of values for ecut (37, 47, 57, 67), but I have not been specifying ecutrho -- why is the default value not appropriate in this case? I thought 4 x ecut was ok for pseudopotentials that are not ultrasoft. Thank you again, Julia > 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:pw_forum-bounces at pwscf.org] 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 > > _______________________________________________ > 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140313/08f7a302/attachment.html