Elie Moujaes wrote: > Dear All, I am trying to run the wannier90.x command for graphene and I > keep on having the following error: > > > Exiting....... > Non-symmetric k-point neighbours! > > > I have changed the grid points but in vain. Please anyone can tell me > how can i avoid this error. Here is the list of k-points I am using: > > > > > mp_grid : 4 4 4 > > > > > > begin kpoints > > 0.00000000 0.00000000 0.00000000 > > 0.01000000 0.01000000 0.00000000 > > 0.02000000 0.02000000 0.00000000
[...] > > 0.21000000 0.21000000 0.00000000 > > 0.22000000 0.22000000 0.00000000 > > 0.23000000 0.23000000 0.00000000 > > 0.25000000 0.25000000 0.00000000 > > 0.27000000 0.27000000 0.00000000 > > 0.29000000 0.29000000 0.00000000 > > 0.31000000 0.31000000 0.00000000 > > 0.33000000 0.33000000 0.00000000 Why do you skip some k-points here? 0.24 0.24 0.00 0.26 0.26 0.00 ... and many others. Perhaps you have to specify a more regular grid. GS -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
