Re: [QE-users] NEB calculation

Actulally, I am trying to run the example file. So, automatically the MPI command is detected. What can be the other way to run the same example ? A little help would be great. Best wishes, Deb. On Wed, 13 May 2020 at 22:31, Michal Krompiec wrote: > Try running without MPI, you might get a

Re: [QE-users] ESM does not converge

Dear Antonio, Can you send the output as well to show how the SCF convergence goes? A few simple things you could try: 1. Turn off symmetry with nosym = .TRUE. I believe this is a requirement for using ESM. 2. Test with a gamma centered k-grid. I cannot remember exactly, but it may be

Re: [QE-users] nscf in super cell

Dear all, My conv_thr=1e-20 and ecutwfc=200 ecutrho=800 My nscf calculation is crashing with the error task #10 from c_bands : error # 1 too many bands are not converged How can I solve ? On Tuesday, May 12, 2020, Fariba Islam wrote: > Thanks > > On Tue, May 12,

[QE-users] ESM does not converge

Dear All, I'm computing a Cu slab with esm_bc='bc3' with total charge = -1. However, whenever the charge is !=0 i cannot converge the scf. Here you can find my input file >calculation = 'scf' >wf_collect = .true. >nstep= 1000 >outdir =

Re: [QE-users] NEB calculation

Try running without MPI, you might get a less cryptic error. Sometimes MPI error messages mask the actual errors. Best, Michal Krompiec / Merck On Wed, 13 May 2020 at 11:52, Debashrito Deb wrote: > Dear experts, > I am trying to run the example file of NEB calculation in Cygwin command >

Re: [QE-users] NEB.x: large error in first image, applying Electric field

Hi, Masumeh I guess atomic positions of frozen atoms are not the same. Please carefully check the atomic positions. Best Jibiao Li --Original-- From:"Masum Alihosseini"___ Quantum ESPRESSO is supported by MaX

Re: [QE-users] Strange total force with ESM on gpu-QE 6.5

Dear Michele, this definitively looks like a bug in forces implementation (total energy looks fine in my tests). I opened an issue here: https://gitlab.com/QEF/q-e-gpu/-/issues/36 Thanks for reporting, best regards, Pietro On 5/13/20 12:28 PM, Michele Re Fiorentin wrote: Dear QE users,

[QE-users] NEB calculation

Dear experts, I am trying to run the example file of NEB calculation in Cygwin command prompt. Once I run the program i am encountering error and the error reads, executables directory: /home/Administrator/q-e-qe-6.5/bin pseudo directory: /home/Administrator/q-e-qe-6.5/pseudo temporary

Re: [QE-users] Strange total force with ESM on gpu-QE 6.5

Dear Paolo, Thank you for your quick reply. I've just checked and with the usual CPU version this does not occur. The forces are correctly computed. Michele -- Michele Re Fiorentin, PhD Istituto Italiano di Tecnologia (IIT) Center for Sustainable Future Technologies @ PoliTO via Livorno 60

Re: [QE-users] Strange total force with ESM on gpu-QE 6.5

On Wed, May 13, 2020 at 12:28 PM Michele Re Fiorentin < michele.refioren...@iit.it> wrote: > I'm currently trying to run the gpu-accelerated version of QE 6.5 (on the > brand new CINECA Marconi100 cluster). I have tried to simulate a slab with > assume_isolated='esm', esm=bc='bc3' and zero total

[QE-users] NEB.x: large error in first image, applying Electric field

Dear QE users and developers, I'm trying to perform NEB calculations in the presence of the electric field (tefield). However, I've already optimized the first and last images, applying electric field, the error of the first and last images are very high. How can I solve this problem and get

[QE-users] Strange total force with ESM on gpu-QE 6.5

Dear QE users, I'm currently trying to run the gpu-accelerated version of QE 6.5 (on the brand new CINECA Marconi100 cluster). I have tried to simulate a slab with assume_isolated='esm', esm=bc='bc3' and zero total charge. I'll attach the input file below. Though starting with a previously

Re: [QE-users] error message: wrong offset

Thank you Iurii. Now I remember: it has happened again. Problem is, the error message is correct but obscure. We should check somewhere that for all Hubbard terms there is the corresponding set of atomic states. Paolo On Wed, May 13, 2020 at 10:58 AM Timrov Iurii wrote: > Ok, I found what is

Re: [QE-users] error message: wrong offset

Ok, I found what is the issue. It is not a bug in the code. The pseudo for Eu which was used (Eu.rel-pbe-spn-kjpaw_psl.1.0.0.UPF) does not contain f states (i.e. they are frozen in the core), while f states are considered as a Hubbard manifold in QE for this element. Hence one of the

Re: [QE-users] Momentum matrix element on PBE+U

> I encounter this error: 'Error in routine write_p_avg (1): write_p_avg not > working with LDA+U'. The LDA+U does not work in this case because there is a missing term, see Eq. (53) in PRB 101, 064305 (2020). > Is there a way to circumvent this on Quantum Espresso? I do not know any apart

[QE-users] Momentum matrix element on PBE+U

Hello users, Sorry for the repost, but I think my question went unnoticed. Is there a way to calculate the momentum matrix element in PBE+U on QE? I encounter this error: 'Error in routine write_p_avg (1): write_p_avg not working with LDA+U'. Is there a way to circumvent this on Quantum Espresso?