Dear users and developers,I have a question which involves both QE and its
interface with Wannier90. If one calculates the orbitally-projected DOS for a
given cell with vectors a1, a2, a3, the projwfc.x routine projects along the
axes x, y, z. However, I am not sure whether a different set of
On Sun, 17 May 2020 at 22:19, Malathe Khalil
wrote:
> Dear QE users
> What is the difference between the total energy generated by relax
> calculations and scf calculations?
>
A structural relaxation is a scf calculation. Perhaps you mean a fixed
point scf calculation, i.e. without updating the
Dear Malathe,
isn't CoP orthorhombic? In that case, I'd use ibrav=8, specify celldm(1-3)
then place the atoms as
Co 0 0 0
P .5 .5 .5
On Sun, 10 May 2020 at 23:42, Malathe Khalil
wrote:
> Greetings
> I am trying to optimize CoP (B31) orthorhombic unit cell with the
> following specifications :
Dear QE users,
I have massive problems with converging the phonon scf for a layered TMD
(bulk calculation).
Here are the last lines of the PHONON output
**
iter # 95 total cpu time : 3975.1 secs av.it.: 8.3
Dear Chris and Paolo,
I experienced slightly different behaviour between the inclusion or not of
vdw-d. I'm using QE 6.3, on a layered material with vdW bondings between
layers. I would think such behaviour is normal, as vdW corrections modify
the distance between layers, hence the expansion of
Oohps, that was a trivial mistake.
Thank you, Paolo, for pointing it out! It worked fine as it should be.
Fabrizio
On Fri, 3 May 2019 at 16:23, Paolo Giannozzi wrote:
> "lsym" is a logical variable, so lsym=.true., not lsym='true'
>
> Paolo
>
> On Fri, May 3, 2019
Dear QE Users,
I'm calculating the band structure of NbP, and I successfully run up to the
'nscf'. However, with bands.x I get the following error message (see also
attachment):
***
[...]
MPI processes distributed on 3
gt; the value of degauss. The curve still stalls after a cetain number of
> iterations.
>
> I also attached the input file used for this test.
>
>
> Julien
>
>
> Le 21/02/2019 à 12:53, Fabrizio Cossu a écrit :
>
>Dear Julien,
> what smearing did you have in mind? Have you t
Dear Julien,
what smearing did you have in mind? Have you tried raising the broadening?
Cheers,
Fabrizio
On Thu, 21 Feb 2019 at 12:19, Julien Barbaud
wrote:
> Dear users,
>
>
> I am new to QE, and trying to run a simple scf calculation on a CH3NH3PbI3
> crystal (semi-conducting
Dear Quantum ESPRESSO users,
I'm trying to compute the phonon dispersion of bulk and single layer NbSe2.
While I succeed for the single layer, I fail for the bulk. I have read
previous posts about this issue and tried to reduce alpha_mix, but the
non-convergence just moves from one mode to
On Thu, 14 Feb 2019 at 17:37, Paolo Giannozzi wrote:
> On Thu, Feb 14, 2019 at 8:34 AM Offermans Willem
> wrote:
>
>>
>> So neb.x is able to detect symmetry. Only in my particular case, it is
>> not able to and I wonder why.
>
>
> the reason has been explained no less than 1001 times: if the
Ciao Lorenzo,
thank you for your reply.
On Wed, 16 Jan 2019 at 17:29, Lorenzo Paulatto wrote:
>
>
> On 16/01/2019 08:31, Fabrizio Cossu wrote:
> > I can specify the coordinates either in
> > cartesian or in crystallographic mode, and that ph.x gives in output
> > q
Dear users of Quantum ESPRESSO,
I have two questions.
1.
I would like to obtain the values of the phononic dispersion on the
Brillouin zone (instead of just along some high symmetry lines). I know
that in the matdyn.x input I can specify the coordinates either in
cartesian or in
Dear Jibiao Li,
the q-grid must be a subset of the k-grid.
Regards,
Fabrizio Cossu
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