[QE-users] users Digest, Vol 214, Issue 10

[Timrov Iurii]

Dear Yifeng,


  *
As you guessed, I used ‘ortho-atomic’ during Hubbard projectors. If we do not use this one, which one is suggested?

The "atomic" Hubbard projectors.

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 <users-bounces at lists.quantum-espresso.org> on behalf of Zhao Yi-Feng <summitcheesemoon at outlook.com>
Sent: Sunday, May 11, 2025 23:21
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Subject: [QE-users] 答复: users Digest, Vol 214, Issue 10

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 <users-bounces at lists.quantum-espresso.org> 代表 users-request at lists.quantum-espresso.org <users-request at lists.quantum-espresso.org>
日期: 星期日, 2025年5月11日 03:08
收件人: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
主题: users Digest, Vol 214, Issue 10

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Today's Topics:

   1. Re: The long time takes in calculation of Computing stress
      and pressure during vc-relax (Timrov Iurii)


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Message: 1
Date: Sat, 10 May 2025 16:47:46 +0000
From: Timrov Iurii <iurii.timrov at psi.ch>
To: "users at lists.quantum-espresso.org"
        <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] The long time takes in calculation of
        Computing stress and pressure during vc-relax
Message-ID:
        <ZR0P278MB026667FE4436AD76B818ADABEE95A at 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 <users-bounces at lists.quantum-espresso.org> on behalf of Zhao Yi-Feng <summitcheesemoon at outlook.com>
Sent: Saturday, May 10, 2025 08:15
To: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
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
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