[QE-users] Issue with Nanoribbon Band Structure of GeI

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

Re: [QE-users] Phonon Density of States by atomic type

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

Re: [QE-users] wrong celldm(3) with ibrav -13 in phonon

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 …

Re: [QE-users] wrong celldm(3) with ibrav -13 in phonon

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

[QE-users] Input Files

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.

Re: [QE-users] problem with neb.x

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

Re: [QE-users] problem with hq.x

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

[QE-users] problem with neb.x

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:

Re: [QE-users] problem with hq.x

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

[QE-users] problem with hq.x

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'   

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] Cuda error on marconi100

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.

Re: [QE-users] value of S^2 in LSDA

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

[QE-users] [SUSPECT ATTACHMENT REMOVED] Cuda error on marconi100

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

Re: [QE-users] wrong celldm(3) with ibrav -13 in phonon

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

Re: [QE-users] Phonon Density of States by atomic type

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

Re: [QE-users] Phonon Density of States by atomic type

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