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 <[email protected]> > 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" <[email protected] <mailto:[email protected]>> > Para: "Juan Jose Melendez Martinez" <[email protected] > <mailto:[email protected]>> > CC: [email protected] > <mailto:[email protected]> > 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 <[email protected] > <mailto:[email protected]><mailto:[email protected] <mailto:[email protected]>>> > 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/>>>_______________________________________________ > Wannier mailing list > [email protected] > <mailto:[email protected]><mailto:[email protected] > <mailto:[email protected]>> > https://lists.quantum-espresso.org/mailman/listinfo/wannier > <https://lists.quantum-espresso.org/mailman/listinfo/wannier><si_insb_111_2-10.pw2wannier.out>_______________________________________________ > Wannier mailing list > [email protected] <mailto:[email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/wannier > <https://lists.quantum-espresso.org/mailman/listinfo/wannier>
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