Dear Iurii, Thank you for your reply. As you guessed, I used ‘ortho-atomic’ during Hubbard projectors. If we do not use this one, which one is suggested?
Best regards, Yifeng Zhao 发件人: users <[email protected]> 代表 [email protected] <[email protected]> 日期: 星期日, 2025年5月11日 03:08 收件人: [email protected] <[email protected]> 主题: users Digest, Vol 214, Issue 10 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. Re: The long time takes in calculation of Computing stress and pressure during vc-relax (Timrov Iurii) ---------------------------------------------------------------------- Message: 1 Date: Sat, 10 May 2025 16:47:46 +0000 From: Timrov Iurii <[email protected]> To: "[email protected]" <[email protected]> Subject: Re: [QE-users] The long time takes in calculation of Computing stress and pressure during vc-relax Message-ID: <zr0p278mb026667fe4436ad76b818adabee...@zr0p278mb0266.chep278.prod.outlook.com> Content-Type: text/plain; charset="us-ascii" Dear Zhao, Which type of Hubbard projectors are you using for PBE+U calculations? Since the calculation of Hubbard forces and stresses takes a lot of time, then most likely you are using "ortho-atomic" Hubbard projectors. It is well known that the calculations of Hubbard forces and stresses are slow when using this type of projectors. You can check the paper where it is explained why this is so: https://journals.aps.org/prb/abstract/10.1103/PhysRevB.102.235159 Greetings, 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 <[email protected]> on behalf of Zhao Yi-Feng <[email protected]> Sent: Saturday, May 10, 2025 08:15 To: [email protected] <[email protected]> Subject: [QE-users] The long time takes in calculation of Computing stress and pressure during vc-relax Dear quantum-espresso developer and user, I am using quantum-espresso to do the cell relaxation with vc-relax. The system is a supercell that contains 96 spin-polarized atoms (AFM) using PBE+U. It is fast for the first SCF calculation, which costs about 30 minutes to converge. However, it takes about 3.5 hours to calculate the stress (Cartesian axis) and pressure. I am not sure what happened to this issue. Could anyone help me with this? Thank you Best regards, Zhao -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20250510/3d02da9e/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 (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users ------------------------------ End of users Digest, Vol 214, Issue 10 **************************************
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