Dear Pachineela,
Well, there is an on-line copy:
https://depositonce.tu-berlin.de/handle/11303/547
A short historical note on shifting the k point mesh, Monkhorst and Pack
published their initial algorithm to obtain the equidistant mesh, which
avoided the Gamma; then there was a Comment (by Chadi and Cohen, if I
remember well) on their Article pointing out the problem indeed in the
hexagonal cell, and Monkhorst and Pack responded introducing this shift,
which they used to shift the initial mesh so that one point is at Gamma -
and this was introduced in the DFT codes as a general shift.
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 Tue, 14 Nov 2017, pachineela rambabu wrote:
Dear Sir,
thanks for the reply. Can I get a copy of your thesis?
thanks,
On Tue, Nov 14, 2017 at 1:23 AM, Ari P Seitsonen <ari.p.seitso...@iki.fi> wrote:
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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--
P. Rambabu
PhD Scholor
Physics, IIT Hyderabad
Mobile: 9074508220.
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