Re: [QE-users] ICOHP lobster and bond strength

I have covered ICOHP and ICOOP in my recent work (1) for a hydrocarbon molecule. I also got the same value. I have verified it using C2H6, C2H4 and C2H2. So it may be a qualitative information. (1). https://www.sciencedirect.com/science/article/abs/pii/S0360319922001008 Regards Bhamu On Sat,

[QE-users] Still fighting with OpenMPI issue in QE 7.0 cygwin64 build ...

Hi After solving the "curl" conflict I can finally run test-suite for QE 7.0 cygwin64 gfotran build ... I test only the pw Results: 1) serial 225 out of 226 tests passed (1 skipped). (numeric errors pw_relax - relax-extfor.in ) 2) OpenMP 225 out of 226 tests passed (1 skipped). (numeric e

[QE-users] ICOHP lobster and bond strength

Dear QE users, I'm trying to calculate the bond strength in diamond using quantum espresso and lobster code. I got 9.0 eV for integrated ICOHP for C-C bond in agreement with the results from other papers like this one https://www.sciencedirect.com/science/article/abs/pii/S0008622319302945 . Is it

Re: [QE-users] Impossible to download pseudopotential for QE test-suite

I had finally identified the issue with cygwin64 as well ... The cygwin64 was using the Windows version of curl ... After installing the cygwin64 native version of curl (not default part of cygwin64 installation) the QE pseudo download works with original scripts without any modification ...

Re: [QE-users] Impossible to download pseudopotential for QE test-suite

I can confirm the issue is related to the cygwin64 probably ... I was able to handle the problem by modifying the content of the check_pseudo.sh file in following way: Original not working for cygwin64: ${DOWNLOADER} ${ESPRESSO_PSEUDO}/${pp_file} ${NETWORK_PSEUDO}/${pp_file} 2> /dev/null F

Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)

Dear Bezzaoui Iman, Try to use the HP code with the input parameter find_atpert=3 (keep nosym=.true. and noinv=.true. in the pw.x input). This should perturb all atoms. Note that you already have the response from perturbing 13 out of 34 atoms, so keep it (the files are in the temporary direc

Re: [QE-users] Impossible to download pseudopotential for QE test-suite

On Fri, Feb 4, 2022 at 6:42 PM Paolo Giannozzi wrote: > > $ cd pseudo/ > $ ./clean_ps > $ cd ../ > in file "environment_variables" change http to https > $ cd test-suite/ > in file "ENVIRONMENT" change http to https I confirm the above conclusion as follows: $ curl -I http://www.quantum-espress

Re: [QE-users] Impossible to download pseudopotential for QE test-suite

On Fri, Feb 4, 2022 at 2:03 PM Husak Michal wrote: Still getting the result bellow ... Running QE 7.0 under cygwin64 > it's a problem of cygwin64 > > USER@USER-PC /cygdrive/m/My_project/fortran/qe/qe-7.0/test-suite > $ more ENVIRONMENT > # Copyright (C) 2001-2016 Quantum ESPRESSO group >

Re: [QE-users] Impossible to download pseudopotential for QE test-suite

Hi The sequence bellow still does note work. I had done this carefully 2x. Still getting the result bellow ... Running QE 7.0 under cygwin64 USER@USER-PC /cygdrive/m/My_project/fortran/qe/qe-7.0/test-suite $ more ENVIRONMENT # Copyright (C) 2001-2016 Quantum ESPRESSO group # # This progra

[QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)

Dear Iurii, Vahid I'm using QE 6.6 version. here are the files input and output hp.in scf.out scf.in

Re: [QE-users] Two important notices

On Fri, Feb 4, 2022 at 12:11 PM Husak Michal wrote: > USER@USER-PC /cygdrive/m/My_project/fortran/qe/qe-7.0/test-suite > Is this cygwin on a Windows machine? If you have a Windows PC, you may have better luck and less trouble with WSL2, available on Windows 10. It's a quite functional Linux sh

Re: [QE-users] Two important notices

Dear Paolo Thank you for your advice ... I had followed exactly the instructions you give bellow, but the downloads of test-suite pseudopotential does not still work. After the clean up + 2 changes I still get: USER@USER-PC /cygdrive/m/My_project/fortran/qe/qe-7.0/test-suite $ make pseudo

Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)

Dear Iman Bezzaoui, Could you please share pw.x and hp.x input AND output files using Google Drive? Greetings, Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +4

Re: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)

Dear Iurii, Vahid I'm using QE 6.6 version. here are the files input and for output has been rejected by the list moderator because is big /// in pw.x input scf : &CONTROL prefix='CuFe.hp', calculation='scf', pseudo_dir='./', outdir='./', verbosity='high', restart_mode='from_scrat

[QE-users] Two important notices

1. Please do not post large files to this mailing list (large == more than a few hundreds kb). Please post a link to a place where files can be found. 2. If the automatic download of pseudopotential files no longer works, do the following: $ cd pseudo/ $ ./clean_ps $ cd ../ in file "environment_va

Re: [QE-users] Impossible to download pseudopotential for QE test-suite

$ cd pseudo/ $ ./clean_ps $ cd ../ in file "environment_variables" change http to https $ cd test-suite/ in file "ENVIRONMENT" change http to https On Fri, Feb 4, 2022 at 11:25 AM Husak Michal wrote: > > Hi > > I am trying to run the tests form the QE test-suite. > The result is: > > USER@USER-

[QE-users] Impossible to download pseudopotential for QE test-suite

Hi I am trying to run the tests form the QE test-suite. The result is: USER@USER-PC /cygdrive/m/My_project/fortran/qe/qe-7.0/test-suite $ make pseudo Download of O.pz-rrkjus.UPF FAILED, do it manually -- Testing aborted! make: *** [Makefile:35: pseudo] Error 255 I get an advice on this forum t