1) rm -rf ${VASP_DIR}
2) wget qe-6.2.tar.gz
3) Compile and compute
;)
Well, my guess is that this is a cell - for example hexagonal - where
the k point grid better contain the Gamma point (or at least [0,0,k_z]
laterally), because otherwise the initial Monkhorst-Pack grid of k points
has a lower symmetry than the cell; further explanation for example in the
Appendix of my PhD thesis.
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Mon, 13 Nov 2017, pachineela rambabu wrote:
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.
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