Thank you. I will try those out.
On Wed, Oct 14, 2020 at 2:04 AM Paolo Giannozzi
wrote:
> It's not easy because the DFT gap of InAs without spin-orbit is very
> small to nonexistent. You may try to include spin-orbit interactions (it is
> important for InAs) or, if you do not need the correct
It's not easy because the DFT gap of InAs without spin-orbit is very small
to nonexistent. You may try to include spin-orbit interactions (it is
important for InAs) or, if you do not need the correct LO-TO splitting and
dielectric constant, treat the system as a metal, with a small broadening
Thank you for the feedback, Paolo. Can you suggest any way of fixing this?
On Tue, Oct 13, 2020 at 3:10 PM Paolo Giannozzi
wrote:
> If you look at the value of \epsilon you will notice a very large value
> (likely a consequence of the smallness of the gap of InAs). In the force
> constant file,
If you look at the value of \epsilon you will notice a very large value
(likely a consequence of the smallness of the gap of InAs). In the force
constant file, this appears as
Paolo
On Mon, Oct 12, 2020 at 3:53 PM Sheikh Ziauddin Ahmed
wrote:
> Hello
>
> I have been trying to calculate
Hello
I have been trying to calculate the InAs phonon dispersion using version
6.5 but I am getting the following error while running matdyn.x:
forrtl: severe (59): list-directed I/O syntax error, unit 1, file
/scratch/07250/sza9wz/III_V/InAs/phon2/InAs-6.fc
Image PC
