Dear All, I have plotted the Band Structure using the tpiba_b option for K point in the non SCF and bands calculations.
Thanks. ------- Dr. Tsogbadrakh Namsrai ________________________________________ From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf of Andrea Dal Corso [[email protected]] Sent: Tuesday, November 20, 2012 4:47 PM To: PWSCF Forum Subject: Re: [Pw_forum] Band Structure plot Please choose some path in reciprocal space. The plotting program gets confused if the k points do not follow a path. Points 9-14 are not along a line: 0.098305 0.056756 0.000000 0.491523 0.283781 0.000000 0.000000 0.000000 0.000000 0.081921 0.141891 0.000000 0.054614 0.094594 0.000000 0.081921 0.141891 0.000000 The same for the last three points 0.300375 0.520265 0.000000 0.327682 0.567562 0.000000 0.393219 0.397293 0.000000 0.491523 0.283781 0.000000 HTH, Andrea On Tue, 2012-11-20 at 05:12 +0000, Tsogbadrakh N wrote: > Dear All, > > I have checked interactively, the problem is same. > Main problem is "NaN" on the output file for plotband. The postscript does > not understand it. > > My input file for plotband is not properly ? > > > > ------- > Dr. Tsogbadrakh Namsrai > > ________________________________________ > From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf > of Paolo Giannozzi [giannozz at democritos.it] > Sent: Monday, November 19, 2012 6:11 PM > To: PWSCF Forum > Subject: Re: [Pw_forum] Band Structure plot > > On Mon, 2012-11-19 at 06:07 +0000, Tsogbadrakh N wrote: > > > > My input file for plotband.x is below: > > ------------- > > Bulk_MoS2_NM_BANDS.dat > > -8.0 10.0 > > Bulk_MoS2_NM_BANDS.gnuplot > > Bulk_MoS2_NM_BANDS.ps > > 7.7085 > > 0.05 7.7085 > > ------------- > > > > The output file for plotband.x looks like > > > ... a mess. Run plotband,x interactively. It will prompt for what > it needs > > PG > > -- > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > > _______________________________________________ > 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 -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
