ABINIT Discussion Forums

Hello all,

Abinit version used : Abinit 8.0.8

I am trying to run a Partial density of states calculation for the following structure : LaSi3N5 doped with Cerium.
When using : " prtdos = 3 " , " autoparal = 1 " can not be used.

Therefore, my error is as the following :
src_file: mpi_setup.F90
src_line: 681
mpi_rank: 12mmessage: | The number of band for the k-point, nband_k, should be a multiple of nproc_band*bandpp. However, nband_k=260 and nproc_band*bandpp=40....
~
Also, I was wondering if it is possible to only generate a partial density of states just around one atom in this system ( Ce ).

Thanks a lot for your help and time.

Hi

In the version 8.0.8 you cannot calculate a partial DOS with full parallelization. So remove autoparal.
You can only parallelized over k-points. (this is to be corrected in the next release)

When the calculation of PDOS is done, you will have one file per atom with its partial DOS. You should be able to do what you want then.

Cheers