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Author Topic: An error with the Monkhorst Pack Parameters  (Read 2646 times)

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Offline BandTheory

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An error with the Monkhorst Pack Parameters
« on: October 13, 2009, 22:41 »
Hello,

I have a question about an error I received.

"NLValueError: the monkhorst_pack_parameters set in ElectrodeParameters must be the same in the (kx,ky) plane.

From what I could find the Monkhorst Pack Parameters has to do with the Brillouin Zone Integration parameters and the sampling of k-points.

Could the problem stem from having two different kinds of electrodes ? I specified to different sets of brillouin zone integration parameters, one for each electrode.  Is that allowed?
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Offline Anders Blom

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Re: An error with the Monkhorst Pack Parameters
« Reply #1 on: October 14, 2009, 13:42 »
No, that is not allowed, and that's the essence of the error message.
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Offline zh

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Re: An error with the Monkhorst Pack Parameters
« Reply #2 on: October 14, 2009, 15:29 »
The lattice vectors in the x and y directions (here the transport direction is assumed to be along the z direction) for left electrodes are same to those for the right electrode. Of course, the monkhorst_pack_parameters sets for two electrodes should be same to each other.
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