I have installed VASP 4.6.28 and would like to use it to calculate the energy of an adsorbate-metal surface system in the presence of an external electric field.
I understand that the magnitude of the electric field can be declared in the INCAR file using the keyword EFIELD and the units are electron volts/Angstroms. Does that mean that a field of magnitude 0.1 eV/A would be declared as "EFIELD = 0.01"? Also how do we assign a direction to the electric field?
I will be very grateful if someone can answer my questions! Any suggestions regarding the procedure for this calculation will be deeply appreciated!
Energy calculation in the presence of an external electric field
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Sharani
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Energy calculation in the presence of an external electric field
Last edited by Sharani on Fri Jul 21, 2006 8:52 pm, edited 1 time in total.
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admin
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Energy calculation in the presence of an external electric field
0.1eV/A are assigned by EFIELD=0.1
the direction of the field is the z-direction (perpendicular to the surface) by default
the direction of the field is the z-direction (perpendicular to the surface) by default
Last edited by admin on Mon Jul 24, 2006 11:27 am, edited 1 time in total.
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Sharani
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Energy calculation in the presence of an external electric field
Thank you very much for your reply! I have just one more question. I understand that the field is in the z-direction by default but is there a way to assign it to the -z direction? I would like to apply two kinds of electric fields, both perpendicular to the surface but one pointing towards and the other away from the surface.
Last edited by Sharani on Mon Jul 24, 2006 3:28 pm, edited 1 time in total.