Wrong mailing list? :-DDDD Best Giuseppe Quoting pachineela rambabu <rams....@gmail.com>:
> Hi, > I am trying to run the bandstructure of Bi2Se3 with VASP5.4.1 compiled > with wannier90-1.2. In INCAR file I added "LWANNIER90=.TRUE.. However I am > getting the following error: > > > > KPOINTS: Kpoints for band structure > interpolating k-points between supplied coordinates > k-points in reciprocal lattice > Space group operators: > irot det(A) alpha n_x n_y > n_z tau_x tau_y tau_z > 1 1.000000 0.000000 1.000000 0.000000 0.000000 > 0.000000 0.000000 0.000000 > > > ----------------------------------------------------------------------------- > > | > | > | W W AA RRRRR N N II N N GGGG > !!! | > | W W A A R R NN N II NN N G G > !!! | > | W W A A R R N N N II N N N G > !!! | > | W WW W AAAAAA RRRRR N N N II N N N G GGG > ! | > | WW WW A A R R N NN II N NN G > G | > | W W A A R R N N II N N GGGG > !!! | > | > | > | Your generating k-point grid is not commensurate to the > symmetry | > | of the lattice. This can cause slow convergence with > respect | > | to k-points for HF type > calculations | > | suggested > SOLUTIONS: | > | ) if not already the case, use automatic k-point > generation | > | ) shift your grid to Gamma (G) (e.g. required for hex or fcc > lattice) | > | > | > > ----------------------------------------------------------------------------- > > > > I am unable to find where the error is? Please address my problem. > > thanks, > -- > *P. Rambabu* > PhD Scholor > Physics, IIT Hyderabad > Mobile: 9074508220. GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: <giuseppe.matti...@ism.cnr.it> _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum