i am wondering if the standard nebscripts works only for orthorhombic supercell ( three supcell vector orthorhombic perpendicular to each other)?
I had a great experience using, for example, nebmake.pl to do calculations for orthorhombic supercell , eg
POSCAR:
xxx
1.00000000000000000
15.3612480163570009 0.0000000000000000 0.0000000000000000
0.0000000000000000 15.3612480163570009 0.0000000000000000
0.0000000000000000 0.0000000000000000 30.0000000000000000
but strange behaviors start to come up when I move to a rhombic unit cell ( |a|=|b|, a, b angle=60 degree, c perpendicular to ab plane)
26.8780002593989984 0.0000000000000000 0.0000000000000000
13.4390001297000001 23.2770310275649983 0.0000000000000000
0.0000000000000000 0.0000000000000000 28.0000000000000000
nebmake.pl works only orthorhombic cell?
Moderator: moderators
Re: nebmake.pl works only orthorhombic cell?
If you have an example of the script failing, please let us know. It should work for non-orthogonal unit cells.
Re: nebmake.pl works only orthorhombic cell?
my apology...i picked up the wrong file....yes...it does work nicely....sorry