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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 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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