Nicola,
Sorry for the barrage of messages but it seems like I found the origin of
this odd behaviour. Even though the band structures show very good
agreement (barring the band gap), the contribution of orbitals is different
near VB and CB edges - I did a fatbands calculation on QE and then on
Nicola,
Sorry to bring up the subject again but I still can't reconcile something.
I understand that 'U' is not universal and not completely portable between
different PPs. But what I find odd is the effect of 'U'. On QE (with NCPP),
'U' seems to suppress the band gap whereas in VASP (with PAW),
Dear experts,
I have just started BOMD calculations using the QE package.
I found that for QE version 6.3.0 and 6.4.1, the cp.x command does not work
properly when I run it parallel and increase/decrease the number of cores.
I have run the same input from scratch, but the results are core
Dear Paolo,
Thank you very much for your help!
I am not sure how to implement you solution, however (and also, why is that
not happening with version 5.3?). As a first guess, I would be tempted to
give more accurate cell parameters, or more accurate positions, but this
seems weird, because those
Dear Poonam,
this POSCAR section
>1.
> 5.9487492159093023 -0. -0.
> -2.97437460795465115.15176794171171260.
> -0.0. 11.7211034581915818
means that the cell
dear Poonam,
it would be helpful if you describe the meaning of each term in the
input for those not familiar with POSCAR format..
as for QE this is described, for instance, in
https://www.quantum-espresso.org/Doc/INPUT_PW.html
best
stefano
On 06/05/20 07:13, Poonam Kaushik wrote:
Dear
Hi Poonam Sharma and QE friends,
You might consider using ASE (https://wiki.fysik.dtu.dk/ase/) for this.
From the top of my head:
ase convert -i vasp -o espresso POSCAR system.pwi
or something similar.
Try at least the following commands for information:
ase convert --help
ase info
Iurii is perfectly right: U is not a portable parameter. This being said,
it seems to me strange that two calculations performed with different
approaches but with the same value of U may yield opposite results. It
seems to me more likely that one of the two calculations is not correctly
set up.
Offermans Willem 于2020年5月6日周三 下午3:44写道：
> Hi Poonam Sharma and QE friends,
>
> You might consider using ASE (https://wiki.fysik.dtu.dk/ase/) for this.
>
> From the top of my head:
>
> ase convert -i vasp -o espresso POSCAR system.pwi
>
It's used as follows, say for printing on stdout:
$ ase
Dear Shivesh,
> While performing PBE+U calculations on a 2-D material, I wanted to try using
> NCPPs and then PAW PPs. For the former, I obviously tried QE and for the
> latter, VASP.
In Quantum ESPRESSO, DFT+U can be used with any type of pseudopotentials (NC
PPs, US PPs, PAW PPs). So your
Dear all,
I would like to do molecular-dynamics calculations using cp.x command, but
I have faced with a strange issue. I found that in cp.x calculations, the
number of requested cores has to be equal to the number of system molecules!
For example, if I have 32 (or 64) H2O molecules, I have to
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Dear Neelam Swarnkar
What do you mean when you say "correct band gap"? A literature
experimental value? A literature calculated value? In the former case,
the compatibility depends on the exchange-correlation functional you
use. There is plenty of literature on this, you just have to type
Dear Zahra,
what command did you use to run the calculation? What error or
unexpected behavior did you get?
Riccardo
Il 06/05/20 14:40, Zahra Nourbakhsh ha scritto:
Dear Riccardo,
Thank you for your answer. my input is as follows which is almost same
as qe example
title = ' Water
I always do cp calculation with any number of mpi processes without any
issue! What is your input? How do you run the calculation? Did you
follow the user's guide?
all the best,
Riccardo Bertossa, PhD student at SISSA
Il 06/05/20 12:09, Zahra Nourbakhsh ha scritto:
Dear all,
I would like
Dear Riccardo,
i submitted it on the cluster with
srun -n N cp.x wrote:
> Dear Zahra,
>
> what command did you use to run the calculation? What error or unexpected
> behavior did you get?
>
> Riccardo
> Il 06/05/20 14:40, Zahra Nourbakhsh ha scritto:
>
> Dear Riccardo,
>
> Thank you for your
Hi,
If you don’t want to run from the command line, or don’t want to install code,
you can also use directly the web tool "Quantum ESPRESSO input generator" that
we have published on the Materials Cloud:
https://www.materialscloud.org/work/tools/qeinputgenerator
We have already interfaced it
Dear Riccardo,
Thank you for your answer. my input is as follows which is almost same as
qe example
title = ' Water 64 molecules ',
calculation = 'cp',
restart_mode = 'reset_counters' !'from_scratch', ! 'restart',
ndr = 52,
ndw = 52,
nstep = 4,
iprint = 1,
and I am using QE-6.3 version.
On Wed, May 6, 2020 at 9:21 PM Neelam Swarnkar
wrote:
> Dear Giuseppe & all
>
> I had plotted the band gap which represent the metal type of material.
> but in most of research paper ,its band gap =0.72 eV, or some reported a
> range of band gap = 0.53 to 0.61 eV
Timrov and Paolo,
Thank you very much for your wonderful inputs. I just wanted to clarify a
few things that I might have left out in my original message.
When I said I used the same parameters for both calculations, this is what
I meant:
a) Relaxed it in QE ( and then moved to scf etc..). For
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Dear Shivesh,
this is really important: as Iurii and Paolo already mentioned, U is
*not* a universal parameter. For the same element and for the same
material, it can be easily 3eV or 7eV (e.g. if the Hubbard manifold it
acts upon has been taken say from a pseudopotential (NCPP/USPP/PAW)
Nicola,
Thank you very much for your valuable input. It definitely makes everything
more clear to me.
Best,
Shivesh
On Wed, May 6, 2020 at 9:50 AM Nicola Marzari
wrote:
>
>
>
> Dear Shivesh,
>
>
> this is really important: as Iurii and Paolo already mentioned, U is
> *not* a universal
Your first reply did not reach the mailing list, so we have not been
able to look at your input file, yet.
Best
Giuseppe
Quoting Neelam Swarnkar :
and I am using QE-6.3 version.
On Wed, May 6, 2020 at 9:21 PM Neelam Swarnkar
wrote:
Dear Giuseppe & all
I had plotted the band gap
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