<div dir="ltr"><div><div>Dear Sir,<br></div> thanks for the reply. Can I get a copy of your thesis?<br></div><div>thanks,<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Nov 14, 2017 at 1:23 AM, Ari P Seitsonen <span dir="ltr"><<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
1) rm -rf ${VASP_DIR}<br>
2) wget qe-6.2.tar.gz<br>
3) Compile and compute<br>
<br>
;)<br>
<br>
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.<br>
<br>
Greetings,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=<wbr>*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=<wbr>-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank">Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" rel="noreferrer" target="_blank">http://www.iki.fi/~apsi/</a><br>
Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br>
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<div class="HOEnZb"><div class="h5"><br>
<br>
<br>
On Mon, 13 Nov 2017, pachineela rambabu wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi,<br>
I am trying to run the bandstructure of Bi2Se3 with VASP5.4.1 compiled with wannier90-1.2. In INCAR<br>
file I added "LWANNIER90=.TRUE.. However I am getting the following error:<br>
<br>
<br>
<br>
KPOINTS: Kpoints for band structure <br>
interpolating k-points between supplied coordinates<br>
k-points in reciprocal lattice<br>
Space group operators:<br>
irot det(A) alpha n_x n_y n_z tau_x tau_y <br>
tau_z<br>
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 <br>
0.000000<br>
<br>
-----------------------------<wbr>------------------------------<wbr>------------------<br>
| <wbr> <wbr> |<br>
| W W AA RRRRR N N II N N GGGG !!! |<br>
| W W A A R R NN N II NN N G G !!! |<br>
| W W A A R R N N N II N N N G !!! |<br>
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |<br>
| WW WW A A R R N NN II N NN G G |<br>
| W W A A R R N N II N N GGGG !!! |<br>
| <wbr> <wbr> |<br>
| Your generating k-point grid is not commensurate to the symmetry |<br>
| of the lattice. This can cause slow convergence with respect |<br>
| to k-points for HF type calculations <wbr> |<br>
| suggested SOLUTIONS: <wbr> |<br>
| ) if not already the case, use automatic k-point generation |<br>
| ) shift your grid to Gamma (G) (e.g. required for hex or fcc lattice) |<br>
| <wbr> <wbr> |<br>
-----------------------------<wbr>------------------------------<wbr>------------------<br>
<br>
<br>
I am unable to find where the error is? Please address my problem.<br>
<br>
thanks,<br>
--<br>
P. Rambabu<br>
PhD Scholor<br>
Physics, IIT Hyderabad<br>
Mobile: 9074508220.<br>
<br>
</blockquote>
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</div>