VASP ??? 🤣 🤣 🤣 Happy New Year to all! SB
On 11 Jan 2025, at 16:02, Tse, John <[email protected]> wrote: Dear The Anh Fugaku has 6.4.2 However, it is VERY slow. I never learn how to make it run faster!! module use /vol0004/apps/isv/VASP6/modulefiles module load VASP6 module show VASP6 export OMP_NUM_THREADS=4 export OMP_STACKSIZE=512m which vasp_gam /home/system/tool/dir_transfer $VASP_PATH mpiexec -np 96 vasp_gam /home/system/tool/dir_transfer -p $VASP_PATH ~ John S. Tse, Ph.D, D.Sc. University Distinguished Professor Fellow Royal Society Canada Department of Physics and Engineering Physics 306 966 6410 ________________________________________ From: users <[email protected]> on behalf of [email protected] <[email protected]> Sent: Saturday, January 11, 2025 5:00 AM To: [email protected] Subject: users Digest, Vol 210, Issue 8 CAUTION: External to USask. Verify sender and use caution with links and attachments. Forward suspicious emails to [email protected] Send users mailing list submissions to [email protected] To subscribe or unsubscribe via the World Wide Web, visit https://lists.quantum-espresso.org/mailman/listinfo/users or, via email, send a message with subject or body 'help' to [email protected] You can reach the person managing the list at [email protected] When replying, please edit your Subject line so it is more specific than "Re: Contents of users digest..." Today's Topics: 1. [nscf calculation after restart_mode] (???) 2. Re: [nscf calculation after restart_mode] (???) ---------------------------------------------------------------------- Message: 1 Date: Fri, 10 Jan 2025 21:51:46 +0900 From: ??? <[email protected]> To: Quantum ESPRESSO users Forum <[email protected]> Subject: [QE-users] [nscf calculation after restart_mode] Message-ID: <[email protected]> Content-Type: text/plain; charset="utf-8" Dear users, I am performing a nonlinear SOC calculation and using restart mode to adjust the mixed beta parameters to improve convergence. Are there any potential issues when running NSCF calculations from the wfc.save file obtained in this way? Thank you Sincerely, Gimyung Park Yonsei University -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250110/a658e91d/attachment-0001.html> ------------------------------ Message: 2 Date: Sat, 11 Jan 2025 13:11:35 +0900 From: ??? <[email protected]> To: ??? <[email protected]>, Quantum ESPRESSO users Forum <[email protected]> Subject: Re: [QE-users] [nscf calculation after restart_mode] Message-ID: <[email protected]> Content-Type: text/plain; charset="utf-8" nonlinear SOC -> noncollinear SOC mixed beta -> mixing beta -----Original Message----- ????: "???"<[email protected]> ????: "Quantum ESPRESSO users Forum"<[email protected]> ??: ??: 2025. 1. 10 21:51:46 ??: [QE-users] [nscf calculation after restart_mode] Dear users, I am performing a nonlinear SOC calculation and using restart mode to adjust the mixed beta parameters to improve convergence. Are there any potential issues when running NSCF calculations from the wfc.save file obtained in this way? Thank you Sincerely, Gimyung Park Yonsei University -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250111/068bd6e0/attachment-0001.html> ------------------------------ Subject: Digest Footer _______________________________________________ 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 (http://www.max-centre.eu/) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users ------------------------------ End of users Digest, Vol 210, Issue 8 ************************************* _______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users — Stefano Baroni - Trieste — http://stefano.baroni.me
_______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
