Dear Jing Lian Ng We finished the release just before the holidays, and the package will be soon available on the website .
Pietro On 27/12/23 08:34, Jing Lian Ng wrote: Hello Dr Delugas, Pardon me if I am not replying to the thread correctly. I checked the QE homepage and the latest release was only up to v7.2. Did you know where can I compile QE v7.3? Thank you and best regards, Jing Lian Ng 2nd Year PhD Student at University of Texas On Mon, Dec 25, 2023 at 7:51 AM Jing Lian Ng <[email protected]<mailto:[email protected]>> wrote: Hello all, I am performing spin polarized calculation with SCAN functional on nickel oxyhydroxide system (NiOOH) and ran into convergence issue in my SCF calculation. Dr Yi-Min Ding reported a similar issue (https://lists.quantum-espresso.org/pipermail/users/2023-March/050277.html) and someone suggested that the issue could be due to the pseudos have been generated with PBE and then used with the SCAN functional. I tested NCPP from PseudoDojo library and SG15 library, both resulted in convergence issues when spin-polarized calculation is enabled. I have include the link for NCPP files from both libraries below, any advice would be appreciated. NCPP for Ni, O and H: PseudoDojo: http://www.pseudo-dojo.org/ SG15: http://quantum-simulation.org/potentials/sg15_oncv/ Thank you, Jing Lian Ng 2nd Year PhD Student at University of Texas _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
