I am trying to get the bandstructure using Dmol3 6.1 but the job fails. The error in the *.bandstr.outmol is this : "nmax inconsistency in denre 781478 845366". Doe anyone know the source of the error ?
Thanks.
I am trying to get the bandstructure using Dmol3 6.1 but the job fails. The error in the *.bandstr.outmol is this : "nmax inconsistency in denre 781478 845366". Doe anyone know the source of the error ?
Thanks.