UT theoretical chemistry code forum

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

If you have an example of the script failing, please let us know. It should work for non-orthogonal unit cells.

my apology...i picked up the wrong file....yes...it does work nicely....sorry