Dear quantum espresso users,
I have a question regarding temperature in pwscf. I want to investigate the
temperature dependent band gap in graphene. For this, how can I specify
temperature in pwscf code for both relaxation and band calculation. Is it
possible ???
Thank you
Khalid
Dear PL Gong,
Sometimes the things are not that simple to be programmed and provided
to others - please try to learn about the difference between non-resonant
and resonant Raman.
You can also have a look at the papers of Michele Lazzeri and Francesco
Mauri, since they have been working
Thanks Giuseppe.
I think tested for the convergence of ecutrho (as I had not done that
earlier) to obtain an optimum value which is actaully giving good
results in comparison to experimental data.
On 10/23/2014 11:56 AM, Giuseppe Mattioli wrote:
> Dear Elliot
>
>> Problem 1
> Ni.pbesol-n-
Thank Prof. Marzari you for pointing me in the right direction. I also
looked up the lectures.
And I'm ansciously waitng for the the
https://molmod.ugent.be/deltacodesdftto get back online.
On 10/23/2014 11:40 AM, Nicola Marzari wrote:
>
> Dear Elliot,
>
> Problem 1
> the trend LDA <
