Dear all
I'm aiming to study EP coupling in some materials using the EPW program. To do
so, I have to run a phonons calculation with QE, in which the potential
variations have to be written to a file, which can be done via the fildvscf
parameter in the phonons calculation.
Aiming to sped up
Hi Jejoon,
One way to automate your convergence energies is to use the Atomic
Simulation Environment (ASE) found here: https://wiki.fysik.dtu.dk/ase/
Hope this helps,
Will DeBenedetti
Cornell University
On Fri, Sep 27, 2019 at 3:13 PM Yeon, Jejoon wrote:
> Hello
>
> So far, when I calculate
Hello
So far, when I calculate equation of state, I used series of relax calculations.
1) Download crystal structure.
2) Run relax
3) Run vc-relax based on result of 2)
4) Get crystal coordinate (= fractional coordinate) of 3)
5) Based on optimized cell info from 3), calculate cell parameters (or
I figured the code had to be correct, and are equations A.6 and A.7 equivalent?
It's not trivially obvious that they would be equal as one is an integral in
real space whereas the other is an integral in reciprocal space. If they are
the same it looks like A.7 might be missing the volume factor
On Fri, Sep 27, 2019 at 10:03 AM Haider Abbas
wrote:
2- When I extract the PDOS, I have the contribution of 1S and 2P of carbon
> atoms and 1 S contribution of hydrogen atoms only. 2 S contribution of
> carbon is missing.
>
The PDOS is obtained by projecting over atomic valence
; > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users@lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisi
Dear all,
I am trying to simulate a modified structure of graphene. I have
successfully obtained the desired results for band-structure and the
bandgap match closely with the experimental value (2.7 eV). But I have some
problems.
1- when I calculate the density of states with the combination of
