nebmake.pl works only orthorhombic cell?

Vasp transition state theory tools

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kai
Posts: 56
Joined: Sun Oct 31, 2010 11:01 pm

nebmake.pl works only orthorhombic cell?

Post by kai »

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
graeme
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Re: nebmake.pl works only orthorhombic cell?

Post by graeme »

If you have an example of the script failing, please let us know. It should work for non-orthogonal unit cells.
kai
Posts: 56
Joined: Sun Oct 31, 2010 11:01 pm

Re: nebmake.pl works only orthorhombic cell?

Post by kai »

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