[QE-users] [SPAM] Dielectric function and absorption with Lanczos

Dear QE users,  I have to calculate the optical properties of a silicon unit cell, but I'm completely new to it..  I performed the SCF calculation with gamma K points (as in the hands on:  https://gitlab.com/QEF/q-e/-/tree/develop/TDDFPT/examples/example02), and the Lanczos calculation with the

[QE-users] Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response

Dear Quantum ESPRESSO community, We are happy to announce a new edition of the “Advanced Quantum ESPRESSO school: Hubbard and Koopmans functionals from linear response” that is being organized (fully in presence) in Pavia - Italy, from August 28th to September 1st. This is the second school on

Re: [QE-users] QE-GPU and libxc compile error

Hi Michele, which version of Libxc did you use? I suspect you are using the develop one, for which compatibility with QE cannot be ensured, for obvious reasons. I recommend you tu use the latest release, e.g. 6.1.0 Best, Fabrizio CNR-IOM From: users on behalf of

Re: [QE-users] QE-GPU and libxc compile error

Hi Lorenzo, Thank you! Yes, the system satisfies all prerequisites: m4 is present and git version is 2.18. Best, Michele -- Michele Re Fiorentin, PhD Department of Applied Science and Technology (DISAT) Politecnico di Torino corso Duca degli Abruzzi 24, 10129 Torino (Italy) tel: +39

Re: [QE-users] QE-GPU and libxc compile error

Dear Michele, If I am not mistaken, as from QE v.7.0 you would need to have git v.2.13 or later (see here ). Could you check if this applies to you? I had a similar error when compiling with an older version of git. Plus, also make sure

[QE-users] 回复: Effective mass and the unit of k

Thank you very much for solving my confusion. I'm really using a Cartesian coordinate system. Thank you!!! 发件人: Ramesh Kumar Kamadurai 发送时间: 2023年4月19日 2:22 收件人: Quantum ESPRESSO users Forum;

[QE-users] QE-GPU and libxc compile error

Dear QE developers and users, I’m trying to install QE on a GPU-accelerated system (M100) while linking it to libxc. I’ve compiled both libxc (version 7.0.0) and QE (version 7.2) with the same compilers and libraries: LIBXC: ./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpipgifort