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alignment of band structure with vaccum level
Date: 2016/09/16 07:21
Name: Renato Borges Pontes   <pontes@ufg.br>

I have generated the band structure for a
2D MoS2 sheet. I would like to align it with respect to the
vacuum level. What would it be the simpler way to do that with
openmx?

Thanks in advance!

Renato
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Re: alignment of band structure with vaccum level ( No.1 )
Date: 2016/09/21 18:50
Name: Artem Pulkin

1. The vacuum level for 2D structures is at zero, more or less.
2. You may find the vacuum level as the value of electrostatic potential of vacuum in .vhart.cube output by OpenMX.
3. You may use ESM by OpenMX http://www.openmx-square.org/openmx_man3.7/node118.html It sets the vacuum level to zero exactly to the best of my knowledge
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Re: alignment of band structure with vaccum level ( No.2 )
Date: 2016/10/16 19:03
Name: T. Ozaki

Hi,

The vacuum level can be obtained from the value of electrostatic potential
at the vacuum region stored in the vhart.cube file.

Regards,

TO
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