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with Discover, in this case you can run for periodic structures, but here also you have to write the script in the input file through BTCL.
Please find the attached BTCL script to get this done.
BTCL script for the external electric field:
begin
Electric_Field 298 0 0 1 1e+007 1e+009 3 1000 50 100 1 0
dynamics time = 10000 execute frequency = 1000 command = {print archive}
efield_off
Explanation as they appeared in the command line of electric field
Electric_Field Temperature Field Component X(0) Y(0) Z (1) Initial field 1e+007 V/m Final Field 1e+009 Specify the total number of poling stages. Default = 3. Specify the duration of the NVT simulations for each stage, in femtoseconds. Default = 1000.0 fs. Specify the number of times polarization is calculated during a stage. Polarization is also calculated before and after each stage. Default = 50. Specify the interval, in femtoseconds, over which to compute properties (for example, polarization) at the end of a stage. Default = 100 fs |
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