You can plot case.joint (unbroadened eps-2) or case.epsilon (broadened
eps-1 and eps-2 according to your case.inkram).
Another possibility: Did you use an increased k-mesh and executed
x lapw1 -up/dn WITHOUT -orb ???
On 12/17/18 8:57 AM, Pavel Ondračka wrote:
Dear Anup Pradhan Sakhya,
th
Dear Anup Pradhan Sakhya,
this probably just due to the broadening procedure. If you set
broadening to zero in kram, than you show have no absorption below the
band gap (with plain optic and no scissor). Or just take a look at the
output from joint which should contain the unbroadened imaginary pa
Dear All,
I have performed calculations for two double perovskite oxide materials and
the band gap of the material is found to be more than 1. 3 eV for both
materials. The calculations have been performed using GGA+U, since it
contains rare earth materials. The value of U have been used from the
l
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