[Wannier] Problem reading *.mmn file

[Stepan Tsirkin]

Dear Juanjo,

the .mmn should contain Nbands*Nbands*Nkpoints*Nnb, where Nnb in your case is 6 (number of neighbours in k-space)

As a guess, did you use nosym=.true.  in the nscf calculation of pwscf ? If not, then only the symmetry-irreducible kpoints were stored, not the full grid.

How big is the mmn file? could it be some problem with memory? (however I doubt that it could pass silently on the pw2wannier step)

Regards,
Stepan.

> On 26 May 2020, at 13:05, Juan Jose Melendez Martinez <melendez at unex.es> wrote:
> 
> 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 <mailto:giovanni.pizzi at epfl.ch>>
> Para: "Juan Jose Melendez Martinez" <melendez at unex.es <mailto:melendez at unex.es>>
> CC: wannier at lists.quantum-espresso.org <mailto: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><mailto: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/><http://si_insb_111_2-10.win <http://si_insb_111_2-10.win/>>>_______________________________________________
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