Dear ABINIT users,

I want to use modified Becke-Johnson exchange in Abinit code with 8.10.3 Version, first of all I'm not sure it is possible and then I don't know how I can do that.

I tried to perform some calculations using the IXC = -12208 which corresponds to the Becke-Johnson exchange but with using the GGA psodos-potontials. In this case the calculations were finished but in the file. out I find several NaN’s. After that I tried to solve this problem by adding paral_kgb=0 in the input file in order to remove the NaN appearing in the file.out but in this case I get another problem :

!ERROR

src_file: m_vtowfk.F90

src_line: 1136

mpi_rank: 0

message: |

The eigenvector with band 1 has zero norm.

This usually happens when the number of bands (nband) is comparable to the number of planewaves (mpw)

Action: Check the parameters of the calculation. If nband ~ mpw, then decrease nband or, alternatively, increase ecut

...

I changed several times the nband and ecut but the problem it is not solved.

Can anyone provide a help on the general procedure to follow? That will be much appreciated. Thanks!