Dear QE gurus,
I am new to QE and I am currently trying to replicate the band structure
for a GeI nanoribbon (https://doi.org/10.1103/PhysRevB.89.115429). I
passivated the Ge atoms with H atoms. When I run the band input file
(below) after the SCF has been converged, the bands in the resulting
I am embarrassed to say that I was indeed looking at an archived calculation
that was in the wrong spot. It was run on ver 6.2 and thus was missing the new
bits. I repeated the calculation in 6.5 and the additional columns showed as
you guys indicated. Sorry about my confusion!
Two
Yes in principle yes, the error is caused by pw.x writing the wrong structural
information.
I would rather have a look to this previous post in the mailing list though
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg37982.html
even more if it is an heavy calculation …
Hi Pietro,
I built the q2r.x executable using the tar file you linked and also the develop
version. In both cases, I got the same error again. Do I have to run the pw.x
and ph.x again to avoid the error?
Thanks,
-Zeeshan
--
Zeeshan Ahmad
PhD candidate, Mechanical Engineering
Carnegie Mellon
Hello experts
I am quite new to quantum espresso. I have fair share of idea for creating
input file for single unitcell ,but I don't know how to construct any kind
of 2D material in terms of single or multiple layers.
Any suggestions or links in this regard will be very helpful.
Thank You.
It seems to me that "CI_scheme" is misspelled (with an "l" instead of a
capital "i") (or a lowercase "i": names of variables are case-insensitive)
Paolo
On Tue, Aug 4, 2020 at 5:43 PM Rutika Savaliya <
rutika.saval...@mail.mcgill.ca> wrote:
> Dear colleagues,
>
> I have found a problem when
Dear Timrov,
Thanks for the clarification. I thought that it was enough specifying
Hubbard_U(*) and putting the atom types involved in first place. And
it's true, the Warning message mentions ATOMIC_POSITIONS - I should have
paid better attention to it. The reference to forrtl file 0 did
Dear colleagues,
I have found a problem when running neb calculation for adsorption of CH4 on
MoN surface splitting to CH3 on Mo and H on N. I have attached the input file
for the calculation. The error shown will running on Compute Canada Server, its
crash down with an error of following:
Dear José,
The code is called "hp.x" and not "hq.x" - there is a mistake in the title.
> WARNING! All Hubbard atoms must be listed first in the
> ATOMIC_POSITIONS card of PWscf
This message explains what is the problem.
In your case you put Hubbard U on Cu and N (do you really want to put
Dear colleagues,
I have found a problem when running hp.x after a pw.x calculation on a
nitride. The input to pw.x was the following:
title = 'calc CuGeSnN4'
calculation = 'scf'
restart_mode = 'from_scratch'
prefix = 'CuGeSnN4'
outdir = './tmp'
Dear Mina,
the problems that you describe have different origins.
The first one is clearly related to the GPU implementation, and I kindly
ask you, if possible, to share QE's input and output files within an
issue on gitlab (here https://gitlab.com/QEF/q-e-gpu/-/issues ) to
investigate further.
There is a simple routine in CP that estimates the amount of "spin
contamination": CPV/src/spinsq.f90. Hope this helps (but I am not sure it
will!)
Paolo
On Sun, Jul 26, 2020 at 8:36 AM Christoph Wolf
wrote:
> Dear all,
>
> I am navigating in circles here, I hope someone can "kick" me in the
Dear all,
I am running a genetic algorithm from ASE (Atomic Simulation Environment )
on Marconi100, using quantum espresso as the calculator. The code (main.py)
and the calculator file (local_calc.py) are attached. 'main.py' submits 10
jobs in parallel, and jobs are randomly stopped with this
Hi it should be fixed in the develop version and in the new release
which should eventually be ready.
in the meantime you can try to download the current release candidate
from this link.
https://gitlab.com/QEF/q-e/-/archive/qe-6.6rc/q-e-qe-6.6rc.tar.gz
Pietro
On 04/08/20 07:12, Zeeshan
That's weird
I just checked the 6.5, the printout of atomic projected dos is there
have a look at matdyn.f90
at line 762 you should have
IF (ionode) WRITE (2, '(2ES18.10,1000ES12.4)') E, SUM(DOSofE(1:nat)),
DOSofE(1:nat)
On 8/4/20 12:12 AM, Baer, Bradly wrote:
Actually, I just found this
Hi Brad
Maybe you are using an old version. You will find the atom projected
phonon dos in any version released after February 2018.
Pietro
On 8/3/20 11:49 PM, Baer, Bradly wrote:
Professor Marzari, I had generally followed the process of pw.x ->
ph.x -> q2r.x
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