ABINIT Discussion Forums

Hi all,
I'm trying to calculate the DOS on a R3c (161) system with the tetrahedron method but I get the following error:

Subroutine Unknown:0:ERROR
get_tetra_weight: nene must be at least 2

I'm using the parallel version 7.0.5 of abinit; these are the main settings in the input file:

spgroup 161
brvltt -1
spgaxor 2
ixc 3
iscf -2
nstep 0
ecut 800 eV
ecutsm 0.5
dilatmx 1.05
ngkpt 5 5 5
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
prtdos 3
prtdosm 1
tolwfr 1.0d-22

I looked for the variable nene and it seems to be an internal variable that cannot be set in the input file; also, I checked the forum and on google if somebody else had the same error but I didn't find anything similar.

I appreciate a lot your kind help

Thanks

Antonio

nene is computed from dosdeltae (http://www.abinit.org/documentation/hel ... #dosdeltae)

and the maximum dispersion of your electron bands via the expression:

nene=nint((enemax-enemin)/dosdeltae)+1

In your case, nene is 1 and this means that dosdeltae is greater than the band dispersion.
How many bands did you include in the NSCF calculation?

BTW:
Don't use dilatmx in the NSCF run. This variable is important only if you are doing a variable-cell optimization

Perfect! Now it works. It was enough to specify dosdeltae.

nband in my calculation is 120.

Thanks a lot !