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leads
Date: 2017/03/12 18:23
Name: amin

dear all
i am new to openmx and i faced below error in first step of NEGF calculation.


"The a-axis of the unit cell of leads used for the NEGF calculation
must be x, y, or, z-axis in the cartesian coordinate.
The following a-axis will be accepted:

ax 0.0 0.0
or
0.0 ay 0.0
or
0.0 0.0 az

where ax, ay, and az must be POSITIVE."

my unit vectors are
<Atoms.UnitVectors
4.25005 0.00000 -0.00001
0.00000 4.90773 -0.00000
-0.00001 -0.00000 15.40594
Atoms.UnitVectors>

i can not change -.00001 to zero because i obtained these unit vectors after variable cell optimization.
how can i fix this problem?
thanks
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Re: leads ( No.1 )
Date: 2017/03/13 13:22
Name: T. Ozaki

Hi,

I wonder that such a small difference may not change results, and
that, thereby, you can simply enforce -.00001 to zero and regenerate
internal coordinates from fractional to cartesian coordinates.

Regards,

TO
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Re: leads ( No.2 )
Date: 2017/03/13 19:34
Name: Artem Pulkin

"i can not change -.00001 to zero because i obtained these unit vectors after variable cell optimization."

1e-5 is likely below the error bar, at least for default convergence parameters.
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