kpoint more than 10000

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anyipeng
Posts: 7
Joined: Wed Oct 28, 2020 12:27 am
Affiliation: Dr.

kpoint more than 10000

Post by anyipeng »

Dear Sir,

For the calculation of QE+W90 with a kpoint mesh more than 10000 (such as 24x24x24), the first two columns of the XXx.eig file obtained after the calculation of "pw2wannier90.x < pw2wan.in > pw2wan.out" become one column, such as,
13 9999 19.817883726254
14 9999 22.630310625533
15 9999 23.998601665890
16 9999 28.375036039997
17 9999 29.293292651157
18 9999 30.471543431823
19 9999 31.035867593807
110000 -47.831185795077
210000 -21.919915515893
310000 -21.740000928718
410000 -21.600650950396
510000 5.244680664722
610000 9.985543931152
710000 10.983006103090

Thus, the next calculation "wannier90.x w90" preocudes the error,
" param_read: mismatch in w90.eig".

It works well when the kpoint mesh is less than 10000. So, is there a bug for the QE 6.6 version?

Thanks.

roxana
Posts: 172
Joined: Fri Jan 22, 2016 6:48 pm
Affiliation:

Re: kpoint more than 10000

Post by roxana »

Hi,

You should look for the following line in subroutine write_band in PP/src/pw2wannier90.f90

IF (ionode) WRITE (iun_band,'(2i5,f18.12)') ibnd1, ikevc, et(ibnd,ik)*rytoev

and replace "2i5" with "2i8" for instant. This would allow numbers up to 9999999 to be printed ok.

Best,
Roxana
Roxana Margine
Associate Professor
Department of Physics, Applied Physics and Astronomy
Binghamton University, State University of New York

anyipeng
Posts: 7
Joined: Wed Oct 28, 2020 12:27 am
Affiliation: Dr.

Re: kpoint more than 10000

Post by anyipeng »

Thank you Roxana.

The XXX.eig file is right now for the 24x24x24 kmesh. However, it produces another error after performing "wannier90.x w90", as follows,

Starting a new Wannier90 calculation ...

Reading overlaps from w90.mmn : Created on 29Oct2020 at 16:55:23

Error reading w90.mmn: 5***** -1 0 0 0 0
Exiting.......
Neighbour not found


So, how to deal with this problem? The size of w90.mmn file is very large.

Thanks.

hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: kpoint more than 10000

Post by hlee »

Dear anyipeng:

You need to additionally modify several parts in the subroutines of compute_amn and compute_mmn, etc. in PP/src/pw2wannier90.f90 .

For example,

Code: Select all

IF (ionode) WRITE (iun_mmn,'(7i5)') ik, ikp, (g_kpb(ipol,ik,ib), ipol=1,3)
IF (ionode) WRITE(iun_amn,'(3i5,2f18.12)') ibnd1, iw+n_proj*(ipol-1), ik, amn
IF (ionode) WRITE(iun_amn,'(3i5,2f18.12)') ibnd1, iw, ik, amn
and more...

Currently, they can consider the cases with the k-point index with up to 5 digits.

This is an issue with the Wannier90 interface in QE; so you had better report it to Wannier90 mailing lists at https://lists.quantum-espresso.org/pipermail/wannier/ .

Added after my first post
I reported this issue to the GitHub Wannier90 repository (https://github.com/wannier-developers/w ... issues/347).

Sincerely,

H. Lee

anyipeng
Posts: 7
Joined: Wed Oct 28, 2020 12:27 am
Affiliation: Dr.

Re: kpoint more than 10000

Post by anyipeng »

Thank you so much, Lee. Great Job.

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