ABINIT Discussion Forums

Hey Jean-Michel, I forgot to mention in my earlier post: if you use the version of the patch I originally posted, you need to run the patched version of the "src/binding/f90/buildiface" script before running the "./configure" script. It generates some input files for the configur...

If you look at this page: m It appears that the MPICH2-1.4 implementation is in error. The third parameter (stride) should be INTEGER, not INTEGER(KIND=MPI_ADDRESS_TYPE) as it is prototyped in the 1.4 version of MPICH2. This subroutine (MPI_TYPE_HVECTOR) is a legacy MPI-1 function which is deprecate...

In the ground state forum, I discussed a seg fault error that results from a fine mesh that has a dimension that is coarser than the coarse mesh. This creates a problem in the indgrid.F90 subroutine, because you end up with an incomplete coatofin vector, which causes transgrid to corrupt memory and ...

Ok, I found the problem. It seems that in the log file for the ecut=20 case, the coarse FFT mesh was actually finer along one dimension than the fine FFT mesh: getng is called for the coarse grid: For input ecut= 2.205000E+01 best grid ngfft= 20 30 40 max ecut= 2.211017E+01 However, must be changed ...

Hello! I'm attempting to run an optimization run on tetragonal zirconia using a custom Zr PAW dataset and I appear to have discovered a bug in the abinit code. The dataset I used provided good results in a cubic configuration, but will cause abinit to crash under certain conditions in the tetragonal...