Dear MPB users I hope for your help. I want to compute energy fraction in dielectric with certain epsilon. I'm planning to use for this purpose function (compute-energy-in-dielectric) Could you pleas give me an example of using of this function if I want to compute energy for several bands?
This is my unsuccessful example [ (set! num-bands 20) .... geometry part .... (set! k-points (list (vector3 0 0 1.5) (vector3 0 0 1.55) )) (set! k-points (interpolate 9 k-points)) ; run eigensolver (run output-dpwr) !!!!! will output d-power for each band !!! not working with (get-dfield). Always asking for argument of (get-dfield). Means need to specify number of band. ;load d-field (get-dfield 1) ??????? what if I want to get d-field for each band, not only for firs band?????? ;load energy (compute-field-energy) ;compute energy in dielectric with epsilon about 1 (compute-energy-in-dielectric 0.99 1.01) ????? not working. In output file no data about energy in dielectric????? Any help will be very appreciated.
_______________________________________________ mpb-discuss mailing list [email protected] http://ab-initio.mit.edu/cgi-bin/mailman/listinfo/mpb-discuss
