[QE-users] Installing QE 670 on AMD EPYC

Hi QE users, I am trying to install QE 6.7.0 on AMD EPYC 7B12. I have installed BLIS, lifFLAME, amd-fftw, and scalapack from source. Compiled them with clang, and flang (AOCC compilers) Also, openmpi 4.1.0 is installed from source. I have passed these paths in the configure. $export CC=gcc;

Re: [QE-users] Non-smooth tail in potential energy curve for non-metals

On Wed, Mar 10, 2021 at 5:10 PM Kevin Kayang wrote: > ibrav = 0, > celldm(1)= 1.88972687, > [...] > CELL_PARAMETERS cubic >20.0 0.00 0.00 >0.00 20.0 0.00 >0.00 0.00 20.0 > this is an

Re: [QE-users] [QE-users ]Opposite HOMO-LUMO energies but no "System is metallic, smearing is needed"

Thank you Paolo for your kind response. It is much more logical to me now. Konrad W dniu 10.03.2021 o 17:24, Paolo Giannozzi pisze: On Wed, Mar 10, 2021 at 1:42 PM Konrad Gruszka via users > wrote: Until now, I was quite sure, that if I

Re: [QE-users] [QE-users ]Opposite HOMO-LUMO energies but no "System is metallic, smearing is needed"

On Wed, Mar 10, 2021 at 1:42 PM Konrad Gruszka via users < users@lists.quantum-espresso.org> wrote: > > Until now, I was quite sure, that if I incorrectly choose occupations to > 'fixed', QE will show me known "System is metallic, smearing is needed" > error and then interrupt my calculation.

[QE-users] Non-smooth tail in potential energy curve for non-metals

Dear Quantum Espresso Community, I am trying to perform DFT calculations with Van der Waals corrections on non-metal dimers at different distances to obtain a potential energy curve. In my results however, I noticed an unusual sharp jump in the tail of the potential energy curve which I cannot

Re: [QE-users] Hubbard U correction for Sn atom error

>Can I use this method to insert the U parameter of Tin (Sn) atom? video link: >https://www.youtube.com/watch?v=o9gKn9C35Bo Yes. In the future versions of Quantum ESPRESSO we plan to make this more user-friendly so that this information can be specified in the input file. > p.s according to

[QE-users] [QE-users ]Opposite HOMO-LUMO energies but no "System is metallic, smearing is needed"

Dear community Recently I've made some calculations of Heusler compound using occupations='fixed'. Until now, I was quite sure, that if I incorrectly choose occupations to 'fixed', QE will show me known "System is metallic, smearing is needed" error and then interrupt my calculation. Now,

[QE-users] Vanderbilt and Resta online lectures - CECAM-MARVEL "Classics in molecular and materials modelling"

Dear all, this might be of interest to many of you - David Vanderbilt and Raffaele Resta will present two online live talks and an interview on "Berry phases in condensed matter physics", on Mar 23 2021, at 3pm Central European Time (for those in the US, note that the country will be on