Dear Prasenjit, Are you using 'atomic' or 'ortho-atomic' projectors in PBE+U? The former is much faster for computing Hubbard forces and stresses, but less accurate (from our experience).
HTH Iurii ---------------------------------------------------------- Dr. Iurii TIMROV Tenure-track scientist Laboratory for Materials Simulations (LMS) Paul Scherrer Institut (PSI) CH-5232 Villigen, Switzerland +41 56 310 62 14 https://www.psi.ch/en/lms/people/iurii-timrov ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Prasenjit Ghosh via users <users@lists.quantum-espresso.org> Sent: Wednesday, August 6, 2025 14:05 To: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org> Subject: [QE-users] Speed up force calculations Dear all, I am performing a "relax" calculation with QE 7.3.1 using PBE+U. The system has 576 atoms (2920 electrons). I am running this calculation on our supercomputer using 6 nodes (288 cores). Each node has two Intel(R) Xeon(R) Platinum 8268 CPU @ 2.90GHz and 192 GB RAM. QE has been compiled with intel compilers. While a scf cycle completes in a reasonable time frame (~1 hour), force calculation at the end of each scf cycle takes about 5.5 hours. I was wondering if there is any way, without increasing the number of cores, to speed up the force calculations. Waiting for your suggestions. With regards, Prasenjit Ghosh IISER Pune
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