Hello, my name is Jacopo Simoni.
I need to run wannier90 in library mode and I am wondering what is the
correct way of doing it.
Do I have to change the make.inc file ? I have generated the wannier
library in W90 (libwannier.a), but how do I recompile PP with libwannier.a ?
I know that the flag _
Hello, I need to run a Hartree Fock calculation on silicon.
I looked at few previous posts describing how to run HF in QE, and I
understood that you should set
exx_fraction = 1
However, without setting also input_dft it does not seem to perform EXX
calculation.
I am using the following input file
este -- http://stefano.baroni.me
>
> On 27 Sep 2021, at 19:55, Jacopo Simoni via users <
> users@lists.quantum-espresso.org> wrote:
>
>
> Hi thanks for the reply. I need to compute a sort of finite temperature
> electron-phonon coupling, so I needed to go into the code and I wrote my
&
gt;
> Hth
>
> --
> Lorenzo Paulatto
>
> On Sat, Sep 25, 2021, 21:28 Jacopo Simoni via users <
> users@lists.quantum-espresso.org> wrote:
>
>> So this means the phase factor is of the form e^{iG(k)r} where G(k) is
>> the translation vector in rec. space such
t q points are shifted by the
vector G(k) ?
Is there a variable in the code corresponding to this vector G or to the
phase factor itself ?
On Sat, 25 Sept 2021 at 03:42, Paolo Giannozzi
wrote:
> On Sat, Sep 25, 2021 at 2:00 AM Jacopo Simoni via users <
> users@lists.quantum-espresso.o
Dear all,
I have a question related to the wave functions in the phonon code. I think
the wave function at the finite q vector (xq variable) \Psi_n(k+q) is
contained in the evq variable.
This wave function appears different from the wave function at an
equivalent q point, for instance if I look at
gt; calculation at the price of one second CPu or so).
>
> Paolo
>
> On Thu, Sep 9, 2021 at 5:36 AM Jacopo Simoni via users <
> users@lists.quantum-espresso.org> wrote:
>
> Dear QE users,
> I am trying to reproduce the phonon dispersion of FCC aluminum, and
> overall
Dear QE users,
I am trying to reproduce the phonon dispersion of FCC aluminum, and overall
looks correct except around the K point in the FBZ. I tried everything to
solve the issue but I am not able to get rid of it.
I attach here the band plot, in addition I upload all the input SCF and PH
calcula
Dear QE users,
I am wondering if anybody can tell me if it is possible to extract the spin
orbit coupling potential in a non collinear calculation from the code.
In order to clarify my question, the KS potential is stored in the vrs
variable in the code, is there any variable storing the spin orbit
