Re: [QE-users] vc-relax: symmetry issue

Dear Pedro, I can't reproduce your error. Calculations using your input file with the QE v.7.2 and the QE v.7.3.1 were normally finished. test-7.3] grep bfgs al.out number of bfgs steps= 0 number of bfgs steps= 1 number of bfgs steps= 2 bfgs converged in 4

[QE-users] vc-relax: symmetry issue

Dear all. I'm trying to relax an Al cell using vc-relax, but the following symmetry error keeps popping up: %% Error in routine checkallsym (1): some of the original symmetry operations not satisfied %%% The QE version is 7.3.1. The pseudopotential was copied from the SSSP library, and as you ca

Re: [QE-users] Error with thermo_pw 1.9.1

Dear Prof. Paolo Giannozzi Thank you so much, So thermo_pw-1.9.1 is compatible with qe-7.3 and not qe-7.3.1 Envoyé à partir d’Outlook De : Paolo Giannozzi Envoyé : lundi 3 juin 2024 12:54 À : Quantum ESPRESSO users Forum Cc : H. BOUAFI

Re: [QE-users] Error with thermo_pw 1.9.1

You are mixing incompatible versions of QE and of thermo_pw. The non-existing "using_wg" stuff has been deleted in v.7.3.1 of QE Paolo On 6/3/24 13:25, H. BOUAFIA wrote: Hi, We tried to compile thermo_pw with mpiifort but got this error message, please help us to fix it. ###

[QE-users] Error with thermo_pw 1.9.1

Hi, We tried to compile thermo_pw with mpiifort but got this error message, please help us to fix it. ##" electrons_tpw.f90(56): error #6580: Name in only-list does not exist or is not accessible. [USING_WG] USE wvfct_gpum, ONLY : using_et, using_wg, using_wg_d -

Re: [QE-users] Error during calculation U parameter with hp.x

Very likely this is the correct answer. If you look at the symmetry operations, there are a few that mix the c axis with the a or b axis. This is not a problem until one tries to apply symmetry operations to a real-space grid. Since this is along the three crystal axis, it cannot transform into

Re: [QE-users] Error during calculation U parameter with hp.x

Dear Maria, I think that the error should disappear if you use the corresponding `ibrav` (plus the other associated parameters, like a,b,c,…), and NOT the more general ibrav=0. There are several programs allowing you to get these parameters. For instance, `cell2ibrav.x` which comes with QE; but

[QE-users] Phase transition

Hi scientists, Hope all is well, I am struck with phase transition problem, like how can I know when is the phase transition happening let say I am going from cubic to hexagonal system, when I keep my system after a specific pressure where it turn out to be hexagonal, it's returning to cubic alway

[QE-users] Error during calculation U parameter with hp.x

Dear QE Members, I have been trying to calculate the U parameter for my system (Pr2O2SO4) using hp.x. However the calculation suddenly crashes and the error reported below comes up: == SOLVE THE LINEAR SYSTEM =