Dear Elio, > I know that this error is due to not having enough bands for all kpoints. > However I find it difficult to get this information because of the entangled > band in Fe. > > 1- Is there a way to resolve this issue as I intend to use this method for a > more complicated system? It depends on the system under consideration. Almoust every time - yes, the issue could be resolved.
> 2- I know that it is possible to define the range of energies instead of the > band number? How does the format work? Can this solve the above issue. Find > below my input file for the wanier_ham.x executable. add use_energy_int = .true. key into the &inputpp namelist and then set emin and emax values instead of band_min band_max numbers, i.e.: Wannier# 1 -5.4 8.0 > > &inputpp > prefix='Fe' > outdir='./OUT' > nwan = 9 > / > WANNIER_AC > Wannier# 1 1 9 > atom 1 > s 1 1.0 > Wannier# 2 1 9 > atom 1 > p 1 1.0 > Wannier# 3 1 9 > atom 1 > p 2 1.0 > Wannier# 4 1 9 > atom 1 > p 3 1.0 > Wannier# 5 1 9 > atom 1 > d 1 1.0 > Wannier# 6 1 9 > atom 1 > d 2 1.0 > Wannier# 7 1 9 > atom 1 > d 3 1.0 > Wannier# 8 1 9 > atom 1 > d 4 1.0 > Wannier# 9 1 9 > atom 1 > d 5 1.0 > > Thanks in advance. > > Elio Moujaes > UNIR > Brazil > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Best regards, Dr. Dmitry Korotin Institute of Metal Physics S. Kovalevskaya, 18 620108 Yekaterinburg Russia _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
