Re: [QE-users] Help on QE + GPU + OpenMP compilation

Thank you, I’m working with your input variables and the latest DEVELOPMENT version downloaded yesterday. There should be something wrong with configure. The error I’m facing is configure: error: in `/home/cantele/q-e-develop': configure: error: Couldn't find libcuda See `config.log' for more

Re: [QE-users] RE?? Error happens after setting max_seconds in turbo_davidson.x

Dear Weijie, I made a quick test using example 8 of TDDFPT and the restart works fine. Therefore, try to use QE6.7 and try example 8. If it works for you, then try it for your system (for the sake of testing reduce the cutoff, num_eign, num_init, max_seconds). Greetings, Iurii -- Dr.

Re: [QE-users] Help on QE + GPU + OpenMP compilation

  15.04.2021, 15:45, "Paolo Giannozzi" :On Thu, Apr 15, 2021 at 2:01 PM Giovanni Cantele wrote: I’m trying to compile the latest QE version "latest stable" or "latest development"? GPU support is work in progress (or maybe "in regress"): don't count on the stable

Re: [QE-users] Help on QE + GPU + OpenMP compilation

Dear Giovanni, the missing library comes with the cuda driver. If you believe your workstation is correctly setup, you may want to try these options --with-cuda=yes --enable-cuda-env-check=no to ignore problems with the CUDA environment. Best, Pietro On 4/16/21 10:32 AM, Giovanni

Re: [QE-users] My slab system does not converge during optimization.Can you help me?

Hello Dr. Thomas, [I am still adjusting with this QE mailing list. Thus, I made duplicate reply. Please bear with me Dr. Thomas] I’m glad that you took notice on my predicament. Thank you Dr. Thomas. My appreciations. The input file I placed in this email contains my initial positions of the

Re: [QE-users] My slab system does not converge during optimization. Can you help me?

Hi Jayfe, Maybe the initial distance between hydrogen and the surface is just "bad"? Maybe reduce it a bit and see if this helps. Another thing I noticed: Do you really want an external electric field? Because the eamp is nonzero... Regards Thomas On 4/15/21 4:05 PM, Jayfe Anthony Abrea

Re: [QE-users] Help on QE + GPU + OpenMP compilation

With Paolo’s environmental variables, combined with Pietro’s suggestion --with-cuda=yes --enable-cuda-env-check=no (even though I cannot understand why the CUDA environment check fails if the CUDA libraries are there) everything works fine! I’m able to run the development version on GPUs, and

Re: [QE-users] Help on QE + GPU + OpenMP compilation

If you have "modules", you may try this: /opt/nvidia/hpc_sdk/modulefiles/nvhpc/21.3 Paolo On Fri, Apr 16, 2021 at 10:33 AM Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > Thank you, I’m working with your input variables and the latest > DEVELOPMENT version downloaded yesterday. > >

Re: [QE-users] occupation=smearing and magnetic moment

On 15.04.2021 20:01, Evgeny Permyakov wrote: Interesting. With degauss = 1.0e-2 I get zero magnetisation, with degauss = 3.1e-3 I get 0.5 Bohr magnetisation. That's a quite small value, IMHO. Is it normal? degauss value is equal to 1.0e-2 Ry == 0.01*13.6*1000*11.6 = 1500 K. Not so small value

[QE-users] projected Band structure

Dear QE users, As suggested i have gone through the example files of PP in quantum espresso. But still i am not able to understand to generate projected bands although i have tried for it but i have got lowdin charges instead. I will be thankful for the help in this regard. regards Mayuri

[QE-users] Essential of doing vc-relax - regarding

Dear all, I like to know the difference between vc-relax (*optimize lattice constant and atomic positions) *and relax(*optimize the atomic positions alone*). other than the bold words, i like to know further.? and also When to perform vc-relax? Is vc-relax superior over relax part. ? I have two

Re: [QE-users] My slab system does not converge during optimization.Can you help me?

Dear Jayfe, eamp gives the amplitude of the external electric field. Since the dipole is internal it is correct to set eamp = 0 The dipole correction will self consistently determine the required dipole - how do you want to know this before? Regards Thomas On 4/16/21 1:43 PM, Jayfe Anthony

Re: [QE-users] My slab system does not converge during optimization.Can you help me?

Dear Dr. Thomas, Let me try setting the eamp = 0 for this system. I'll update you on how it's been working. I've read about applying electric field in the blogs of QE users. Can't remember which site but someone recommended not to set zero for eamp but a very low number, thus I decided for

Re: [QE-users] My slab system does not converge during optimization. Can you please help me?

Hello Alpesh, How I wish I can make the pseudo changes. I think that would be a last resort to me as it will prompt to restart my whole research thesis for me. Cheers, Jayfe Sent from Mail for Windows 10 ___ Quantum ESPRESSO is supported by MaX

[QE-users] Rcompilation of QE 6.7 by Cygwin 64 - result does not work ...

Hi I had recompiled QE 6.7 under Cygwin 64 with gl fortran ... (Windows 7 ) ... Compilation and installation worked without any error ... Than I had tried to process a simple l-alanin test input witch works OK with Windows 7 6.4 QE binaries. Otutup with error message follow bellow

[QE-users] Re?? Error happens after setting max_seconds in turbo_davidson.x

Dear Iurii, I usedexample 8 of TDDFPT for testing restart work under QE6.5 and it works fine as well. So I am afraid it is not the version problem. Best, Weijie Zhou Weijie Zhou PhD student University of Leeds UK

Re: [QE-users] Essential of doing vc-relax - regarding

Hi singaravelan, relax calculation is done mostly in 2d systems where we need to find the optimized atomic coordinates. In your case vc-relax is the best. But there is nothing like which is superior. It depends on your system. Thank you. *SAURAV LAHIRI* *Junior Research Fellow (JRF)*

[QE-users] Spin components in pp - plot

Dear all Does the following input to pp.x make sense? It does provide an output, but in the 'INPUT_PP' manual the action of 'spin_component' isn't explicitly defined for plot_num = 9 - I'm appreciating that the output might be undefined, even if it does seem to be working. The contents of

[QE-users] My slab system does not converge during optimization. Can you please help me?

Hello fellow QE users and developers, I am new to Quantum Espresso and I am doing spin-polarized DFT calculations on adsorption energy. I am using BURAI 1.3 GUI to aid in my QE setup thus I am not sure of the QE version that I am using. I am trying to do optimization on the hydrogen atom on the

Re: [QE-users] My slab system does not converge during optimization. Can you please help me?

You can try Different pseudo. Alpesh Sheth Research Scholar Department of Physics Faculty of Science The M.S.University of Baroda M. (812) 862-4343 E. alpeshsheth@gmail.com E. alpesh.sheth-...@msubaroda.ac.in On Fri, 16 Apr 2021, 1:18 pm Jayfe Anthony Abrea, <06302...@usc.edu.ph> wrote: >