EFIELD

Queries about input and output files, running specific calculations, etc.


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Borninger
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EFIELD

#1 Post by Borninger » Thu Jul 03, 2008 6:09 pm

Hello,

as I read in the forum, with the flag EFIELD and 2 other flags in the INCAR I can take electrical fields into account in VASP 4.6. But my question is now, since VASP uses periodic boundary conditions, is this electrical field only appropriate for supercell calculations? Could there be artificial effects such as charge-accumulation at the elementary cells' boundaries for bulk-systems (arbitrary in dimensions)?

Thank you very much for your answer.
Last edited by Borninger on Thu Jul 03, 2008 6:09 pm, edited 1 time in total.
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admin
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EFIELD

#2 Post by admin » Tue Jul 08, 2008 4:16 pm

the applied field has a jigsaw-shape, with the 'jump' in the region with minimal planar charge density (zero charge). Usually this is the vaccum region of a slab or a cluster or molecule.
Last edited by admin on Tue Jul 08, 2008 4:16 pm, edited 1 time in total.
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