Dear Experts,
I am looking for a tutorial by which I can calculate a2f(eliashberg
function,el-ph interaction) using quantum espresso.I am using qe 6.2.1
version.How can I do this?Can anyone suggest me the steps of obtaining a2f
or any tutorial.
Thanks and regards,
Anindya Bose,
Research
On Sat, Sep 15, 2018 at 10:09 AM, Carina Backtorp <
carinabackt...@hotmail.com> wrote:
>
> 1) When doing an vc-relax calculation in espresso, I expected that once
> the symmetry was given (ibrav=1) espresso should keep the symmetry during
> all the calculation
>
it does. Note however that the
This is quite surprising: there has been much more development work on
hybrid functionals with NC PP than with PAW. If you have simple cases of NC
PP calculatons failing for no apparent good reason, please report them
(preferrably on gitlab.com)
Paolo
On Mon, Sep 17, 2018 at 12:03 AM, Christoph
Why do you need files in the old format? Apart from some exotic cases,
everything works with the new format. Anyway: no, there is nothing
available. One might create a converter by combining the pieces of code
that read the new format and those that write the old one, but it is not
completely
I guess this subject deserves an item in the "Frequently Asked Question"
list. Short answer: no, there is no (simple) way to add an electron to a
given atom. For a not-so-simple way, see this:
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg26472.html
Paolo
On Tue, Sep 18, 2018
Are you sure what you get is wrong? The pi orbital has to be a bit
asymmetric, because C and O are different, it could just be that a
better choice of the isovalues to plot would give you a picture as you
expect it.
Also, your choice of atomic positions, x0, e1, e2 is very convoluted but
Hi Mahmood,
There is a package implemented for calculating Z2 invariant. As far as I
understand it works only for centrosymmetric systems.
http://z2pack.ethz.ch/doc/2.0/example_espresso.html
On 08.09.2018 11:10, Asad Mahmood wrote:
Hi,
I am working with some 2D material and putting
Your run requires something like 36 Gb RAM. Are you sure you have enough
memory?
Paolo
On Tue, Sep 18, 2018 at 11:00 PM, Mirwaiz Rahaman wrote:
> Hi,
> I am trying to calculate scf of InAs monolayer slab but getting the
> following error
> " Self-consistent Calculation
>
> iteration #
