[Wannier] [Posible SPAM] Re: Problem reading *.mmn file

[Juan Jose Melendez Martinez]

Dear Giovanni

Thanks a lot for your response. I think that I found where the problem is: for some reason, the code is not writting the right number of lines. If I am right, the file .mmn should contain N_bands*N_bands data per block from the nnkp file. In my case, it wrote only a bit more than half. Surprisingly, the output from pw2wannier90.x (attached) did not show any error message. 

I ran the calculation on 72 cores. Could it be something related to the parallelization? Or is it something related to the size of the system?

Take care

Juanjo

----- Mensaje original -----
De: "Giovanni Pizzi" <giovanni.pizzi at epfl.ch>
Para: "Juan Jose Melendez Martinez" <melendez at unex.es>
CC: wannier at lists.quantum-espresso.org
Enviados: Martes, 26 de Mayo 2020 11:45:17
Asunto: [Posible SPAM] Re: [Wannier] Problem reading *.mmn file

Hi,
The error is raised in this file
https://github.com/wannier-developers/wannier90/blob/2ab7a904e8d9b8d8eb771ad4ce6fe2d415c895b0/src/overlap.F90
(Error “103”).
This is due to a problem in the file content.

Could you open the file and check if you notice something strange, e.g. ***** instead of numbers, or NaN, or other unexpected values?
I fear this might be the problem, and if this is the case, one needs to understand where this happened, fix the pw2wannier90 code and then re-run the code… (but maybe just the Mmn if the problem appeared only in the Mmn file?)

Or maybe you will spot some other issue.

Best,
Giovanni

--
Giovanni Pizzi
Theory and Simulation of Materials and MARVEL, EPFL
http://people.epfl.ch/giovanni.pizzi
http://nccr-marvel.ch/en/people/profile/giovanni-pizzi

On 26 May 2020, at 09:05, Juan Jose Melendez Martinez <melendez at unex.es<mailto:melendez at unex.es>> wrote:

Dear all

I am using Wannier90 to study a heterostructure made upon InSb and Ge. The system is large, and I need 848 wannier functions. I am facing a quite weird issue. After the DFT step with QE (successful, nothing strange there), I generated the *nnkp file (no problem) and then run pw2wannier.x to get the amn and mmn files. Again, nothing apparently strange there. But upon launching wannier90.x I get the error

Error: Problem reading input file si_insb_111_2-10.mmn

I have not been able to find any piece of info for this error message. It usually means that it is either very simple or very tough to solve. I cross my fingers for the former, since calculating the projections took more than 4 days.

I am attaching the *win and *wout files, just in case they may help.

Thanks a lot in advance

Juanjo

Juan J. Meléndez
Department of Physics
University of Extremadura
Avda. de Elvas, s/n 06006
Badajoz (Spain)<si_insb_111_2-10.wout><si_insb_111_2-10.win<http://si_insb_111_2-10.win>>_______________________________________________
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