ABINIT Discussion Forums

Dear all,

I'm trying to do a calculation of a C-C dimer (just two carbon atoms) using wavelets. I generated the input file (in attach) and when I run the calculations the following message appears:

" STOP nl1: projector region outside cell"

I tried to modify ACELL, in order to generate a big supercell, or change the pseudopotential, but it didn't work!

Do you have some suggestion?

There is an issue with the spatial expansion of the basis set. The projectors for your carbon atoms expand further than the cell. I suggest to decrease the size of the projectors expansion: decrease wvl_cpmult and wvl_fpmult to 8 for instance.

Some points about the wavelet implementation:

#Definition of occupation numbers
occopt 1
tsmear 0.004
#Options to improve the convergence
diemac 5.5
nband 4

The wavelet code is made for gap systems. So the occupancy will be set with 2 for all bands (no spin case) anyway. The number of bands is also computed automatically and additional bands are not possible.

#Definition of the k-point grid
kptopt 1 # Option for the automatic generation of k points, taking
# into account the symmetry
ngkpt 2 2 1
nshiftk 1
shiftk 0.5 0.5 0.0

The k point implemntation is not currently available inside ABINIT + BigDFT. By the way, it is not useful for isolated systems.