Dear colleagues,
Can I calculate projection of the density of states (PDOS) in specified
direction by means of QE?
This property was calculated in Journal of Applied Physics 117, 114307 (2015);
https://doi.org/10.1063/1.4915350.
But author used another package.
--
Best regards,
Dr. Andrey
If you link intel mpi, you should use the version of "mpirun" provided by
intel to run the parallel code
Paolo
On Tue, Jul 10, 2018 at 8:02 PM, Anibal Bezerra <
anibal.beze...@unifal-mg.edu.br> wrote:
> Dear all,
>
> I'm new on Quantum Espresso and I'm in trouble with configuring it to run
> in
It looks like a mismatch between Modules/fox_init_module.f90 and FoX.
Please verify that you have compiled the sources of FoX that come with QE
and that your compiler is pointing (with -I options) to them and not to
something else.
Paolo
On Tue, Jul 10, 2018 at 6:46 PM, José Carlos Conesa
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
Dear all,
I'm new on Quantum Espresso and I'm in trouble with configuring it to run
in parallel. I've installed the mpich MPI and added the bin path to bashrc
file. I've tested the MPI and it's working fine. However, after
successfully configuring QE, detecting parallel environment, I've tried to
Hi,
I just downloaded the qe-6.3 version just recently made availableand
tried to compile it. I found the following compilation fatal error:
fox_init_module.f90(22): error #6784: The number of actual arguments
cannot be greater than the number of dummy arguments. [SETUP_IO]
CALL
