ABINIT Discussion Forums

Unfortunately I tried 8x8x8 and got the same result. With this k point grid I have 65 k-points so I don't think I have too few. Does anyone have any more ideas?

When I try to use prtdos 3 I get the following error which I am unable to resolve: simpson_int : number of points in function must be >=6 Any help would be greatly appreciated. My input file is as follows: ############################################################## #graphene # with hydrogen # DOS...

Thanks gonze, that makes sense. I have one further question. If the band structure for a lone hydrogen is so far off, am I able to have any faith in the band structure for a hydrogen compound, such as hydrogen on a silicon substrate?

I attempted to calculate the hydrogen energy levels, by plotting the bands of a lone hydrogen atom in a large box. I expected the lowest band to lie at -13.6eV but it was actually at around -6eV. The band is flat, as it should be, so I believe it is well converged. Anyone have any suggestions for wh...

I would like to compile abinit with statically linked libraries. I used the following configuration options ./configure --prefix=$HOME/program/abinit --program-suffix="-mpi" --enable-mpi --with-linalg-libs="-Wl,-rpath,/usr/local/intel-11.1.056/mkl/lib/em64t -Wl,--start-group /usr/loca...