[QE-users] Fwd: Tc for MgB2

[Warren Pickett]

I haven't noticed any replies to this message. I can't help with what QE
does or does not do. However, there are some important points to understand
about MgB2. Most of the coupling arises from 8% of the phonon BZ, and on
top of that, only from 2 of the 9 phonon branches. The important Fermi
surfaces are small, so k-point sampling must be very good. Then, phonon
q-point sampling must be relatively high quality also. The safe way is to
perform convergence tests.


Warren E. Pickett
Distinguished Professor of Physics
Department of Physics
University of California Davis
Davis CA 95616, USA
  Cell: 530-220-2138

On Mon, Jul 9, 2018 at 12:18 AM, Mohammad Moaddeli <
mohammad.moaddeli at gmail.com> wrote:

>
> Dear all,
>
> I used lambda.x to calculate Tc for MgB2, as it explained in the
> PHonon/.../example03, but I am confused about the results of Tc (less than
> experimental reports). Input files are attached.
>
> Please, can somebody help me to find out the problem?
>
> Thanks,
>
> M Moaddeli, PhD
> Pasargad HEI, Shiraz, Iran
>
>
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