Dear muthu If you use ibrav=0 ,you should specify &cell_parameters in your input file scf.in
Best Regards Ashkan Shekaari Independent Condensed-Matter Researcher / Programmer Tehran, Iran Tell: +98 933 459 7122 ; +98 921 346 7384 Website: http:// <http://fizx.blogfa.com>fizx.blogfa.com You cannot use k points labels with ibrav=0. In order to plot the bands of the 8 atoms cell, it is necessary to define the path in the cubic Brillouin zone giving the coordinates of the k points. HTH, Andrea On Sun, 2015-06-07 at 20:33 +0530, Muthu V wrote: > Dear All QE Users > > I am trying to get band strucutre for Si crystal. i have edited the example > input file and used free lattce option (ibrav= 0 instead of ibrav= 2) with > no of atoms is 8 instead of 2. > while scf runs and gives sucessful result without any error. but when > programme enters into band calculation it shows the following error > > > > > > > > > > > > > > > > > > > > *Program PWSCF v.5.1.1 starts on 7Jun2015 at 20:18:34 This program is > part of the open-source Quantum ESPRESSO suite for quantum simulation > of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. > Matter 21 395502 (2009); URL http://www.quantum-espresso.org > <http://www.quantum-espresso.org>", in publications or presentations > arising from this work. More details at > http://www.quantum-espresso.org/quote > <http://www.quantum-espresso.org/quote> Parallel version (MPI), running > on 1 processors Waiting for input... Reading input from > standard > input %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine find_bz_type (1): Wrong > ibrav %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > stopping ...* > > With this email i have enclosed the script file i have used. How to reslove > this problem? > > Thank you > > > > *---------------------------------------------* > > *Muthu V * > > > > > > *Madurai Kamaraj University Madurai Tamil > NaduIndia---------------------------------------------* > _______________________________________________ > Pw_forum mailing list > [email protected] > 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: [email protected] _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
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