Queries about input and output files, running specific calculations, etc.
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sim
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#1
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by sim » Mon Oct 26, 2009 8:32 am
Dear frields,
I have calculated a slab under external electric field, using the sets advised in the forum and vasp manual. But I still have two questions:
1) Why the EFIELD unit is eV/Ã…, and how to understand it? If I want to set electric field strength of 0.6V/Ã…, how should I set EFIELD?
2) I don’t know how the electric field works in the calculation. It's like a blackbox. Does it like two charge sheets placed on either side of the slab?
Thanks a lot in advance! Any reply will be appreciated.
<span class='smallblacktext'>[ Edited ]</span>
Last edited by
sim on Mon Oct 26, 2009 8:32 am, edited 1 time in total.
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VASP001
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#2
Post
by VASP001 » Sun Jan 10, 2010 2:25 pm
In fact ,the unite of the electrical field is V/A according to the EFIELD .
For the second question ,as far as I know ,it's not like two charge sheet .And it works as saw-like potentials.
And it gives a not averaged electrical field .And all the atoms in the super-cell face the different intensity of the electrical field in the direction of the non periods.
<span class='smallblacktext'>[ Edited Mon Jan 11 2010, 02:31PM ]</span>
Last edited by
VASP001 on Sun Jan 10, 2010 2:25 pm, edited 1 time in total.
