[Wannier] Generating .mmn matrix for all pais of k-points
Vahid Askarpour
vh261281 at dal.ca
Fri Mar 17 19:22:22 CET 2017
Dear Dominik,
I managed to get the results I needed. For the 8 k-points, I used
mp_grid 8 1 1
So for any number of k-points nkpt, one can specify
mp_grid nkpt 1 1.
I also had to use the following in the input:
postproc_setup = .true.
begin nnkpts
1 1 0 0 0
1 2 0 0 0
1 3 0 0 0
1 4 0 0 0
1 5 0 0 0
1 6 0 0 0
1 7 0 0 0
1 8 0 0 0
2 1 0 0 0
2 2 0 0 0
2 3 0 0 0
2 4 0 0 0
2 5 0 0 0
2 6 0 0 0
2 7 0 0 0
2 8 0 0 0
3 1 0 0 0
3 2 0 0 0
3 3 0 0 0
3 4 0 0 0
3 5 0 0 0
3 6 0 0 0
3 7 0 0 0
3 8 0 0 0
4 1 0 0 0
4 2 0 0 0
4 3 0 0 0
4 4 0 0 0
4 5 0 0 0
4 6 0 0 0
4 7 0 0 0
4 8 0 0 0
5 1 0 0 0
5 2 0 0 0
5 3 0 0 0
5 4 0 0 0
5 5 0 0 0
5 6 0 0 0
5 7 0 0 0
5 8 0 0 0
6 1 0 0 0
6 2 0 0 0
6 3 0 0 0
6 4 0 0 0
6 5 0 0 0
6 6 0 0 0
6 7 0 0 0
6 8 0 0 0
7 1 0 0 0
7 2 0 0 0
7 3 0 0 0
7 4 0 0 0
7 5 0 0 0
7 6 0 0 0
7 7 0 0 0
7 8 0 0 0
8 1 0 0 0
8 2 0 0 0
8 3 0 0 0
8 4 0 0 0
8 5 0 0 0
8 6 0 0 0
8 7 0 0 0
8 8 0 0 0
end nnkpts
Best wishes,
Vahid
On Mar 17, 2017, at 2:31 PM, Vahid Askarpour <vh261281 at dal.ca<mailto:vh261281 at dal.ca>> wrote:
Dear Dominik,
When I use 'num_kpoints 1 1’ for mp_grid, I get the following error:
Error: Problem reading keyword mp_grid in param_get_keyword_vector
When I use 10 10 10 for mp_grid, I get
Error: Wrong number of lines in block kpoints
Best wishes,
Vahid
On Mar 17, 2017, at 12:13 PM, Dominik Gresch <greschd at phys.ethz.ch<mailto:greschd at phys.ethz.ch>> wrote:
Dear Vahid,
It seems to me the mp_grid is not actually used when running with -pp, but I'm not sure about that. You can try just setting mp_grid to 'num_kpoints 1 1', and see what happens, but for now I'd be careful with the results. As a quick check maybe you can set mp_grid to some ridiculous value and check if the results are still the same.
If it's actually the case that the mp_grid variable is not used in postproc_setup mode, then we should change the code such that it doesn't raise an error in this case.
Best,
Dominik
On 17.03.2017 15:29, Vahid Askarpour wrote:
Dear Dominik,
I installed qe-6.1, which uses wannier90 version 2.1. I ran a self-consistent run followed by a non self-consistent run on the following k-points:
0.0000000 0.0000000 0.0000000 0.0312500
0.0000000 0.0000000 0.2500000 0.2500000
0.0000000 0.0000000 -0.5000000 0.1250000
0.0000000 0.2500000 0.2500000 0.1875000
0.0000000 0.2500000 -0.5000000 0.7500000
0.0000000 0.2500000 -0.2500000 0.3750000
0.0000000 -0.5000000 -0.5000000 0.0937500
0.2500000 -0.5000000 -0.2500000 0.1875000
Then I used the following si.sa.win file:
begin projections
Si:sp3
end projections
num_bands 12
num_wann 8
iprint 2
dis_win_min -1000.000
dis_win_max 17.000
dis_froz_min -1000.000
dis_froz_max 6.500
num_iter 500
dis_num_iter 1000
nnkpts 8
begin nnkpts
1 1 0 0 0
1 2 0 0 0
1 3 0 0 0
1 4 0 0 0
1 5 0 0 0
1 6 0 0 0
1 7 0 0 0
1 8 0 0 0
end nnkpts
begin unit_cell_cart
bohr
-5.084373 0 5.084373
0 5.084373 5.084373
-5.084373 5.084373 0
end_unit_cell_cart
begin atoms_frac
Si 0.000000000 0.000000000 0.000000000
Si 0.250000000 0.250000000 0.250000000
end atoms_frac
begin kpoints
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.2500000
0.0000000 0.0000000 -0.5000000
0.0000000 0.2500000 0.2500000
0.0000000 0.2500000 -0.5000000
0.0000000 0.2500000 -0.2500000
0.0000000 -0.5000000 -0.5000000
0.2500000 -0.5000000 -0.2500000
end kpoints
Here I used the same k-points as before and asked for nearest neighbors for k-point=1
I ran wannier90.x -pp si.sa in parallel and get the following error:
Error: You must specify dimensions of the Monkhorst-Pack grid by setting mp_grid
How do you specify an mp_grid if the k-points are chosen randomly? Or am I missing something in the input?
Thanks,
Vahid
On Mar 16, 2017, at 8:46 PM, Vahid Askarpour <vh261281 at dal.ca<mailto:vh261281 at dal.ca>> wrote:
Dear Dominik,
Thank you so much for your quick response. I will follow your suggestions.
Best wishes,
Vahid
On Mar 16, 2017, at 8:35 PM, Dominik Gresch <greschd at phys.ethz.ch<mailto:greschd at phys.ethz.ch>> wrote:
Dear Vahid,
You can use the 'nnkpts' parameter (new in version 2.1) to explicitly specify for which k-point pairs the overlap should be calculated. This just side-steps the way that Wannier90 tries to calculate the nearest neighbours, and prints the neighbours you supply directly to the .nnkp file. To get the .mmn output for all pairs of k-points, you could generate the nnkpts block such that it includes all the overlaps you need.
For the interface to QE, you need to use the 'regular_mesh = .false.' when using pw2wannier90 to allow for non-regular k-grids to be used (new in QE v.6).
Best regards,
Dominik Gresch
On 17.03.2017 00:13, Vahid Askarpour wrote:
Dear Wannier Community,
I am attempting to include impurity scattering rate calculation in the EPW calculation. At present, EPW determines the scattering rates only due to electron-phonon scattering.
To include impurity scattering, one needs the overlap intergal for the lattice-periodic part of the wave function |u_nk> between any two k-points. The .mmn files creates such a file but it is only for the nearest neighbor k-points. Before attempting to redo a separate code, I have two questions:
1. Is it possible to output the .mmn file for all pairs of k-points?
2. Is it possible to do 1 not for a k-grid but for a list of random k-points? I suspect this can be done using
begin kpoints
# of k points
…
…
end kpoints
and the same k-points must be used in the preliminary self-consistent and non self-consistent calculations with QE.
I ask question 2 because for thermoelectric properties, one needs to select k-points with energies ~0.5 eV above the CBM. So it is possible to generate a very dense k-grid (100^3) and only include the selected k-points in the impurity scattering rate calculation.
I would appreciate your help with the above questions.
Vahid
Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University,
Halifax, NS, Canada
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