Applying External Electric Field to quickstep MD
David Stelter
base... at gmail.com
Fri Aug 2 21:22:33 UTC 2013
Hi there,
I wish to apply a constant electric field of 20x10^-4 a.u. to my
simulation. Currently I am using the EXTERNAL_POTENTIAL section with code:
&DFT
....
&EXTERNAL_POTENTIAL
FUNCTION A*Y
PARAMETERS A
VALUES 2.0000000000000000E-03 #Atomic Units
&END EXTERNAL_POTENTIAL
However, I am experiencing exponential temperature increases. I have come
to believe that the input is not in Atomic Units as I have used and I have
accidently applied a much strongth external potential than expected. What
units are needed for this section? (manual says eV/Ang which is NOT an
electric field unit...)
Additionally, I have been told by a co-worker that it is possible to input
a potential drop accros a given distance instead of an external potential
in a given direction. If possible, could someone kindly direct me to the
proper section of the manual.
Thanks!
David
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