[Wannier] Generating .mmn matrix for all pais of k-points
Dominik Gresch
greschd at phys.ethz.ch
Sat Mar 18 21:28:36 CET 2017
Dear Vahid,
Good to hear. That's actually what I meant before, but I wasn't very
clear. I think it would be possible to change the code such that mp_grid
is not needed with postproc_setup = .true., but since this solution also
works it's probably not worth the effort.
Best regards,
Dominik
On 17.03.2017 19:22, Vahid Askarpour wrote:
> 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
>>>>>>>
>>>>>>>
>>>>>>> _______________________________________________
>>>>>>> Wannier mailing list
>>>>>>> Wannier at quantum-espresso.org
>>>>>>> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>>>>>>
>>>>>
>>>>
>>>>
>>>>
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>
>
>
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