[QE-users] users Digest, Vol 210, Issue 8

[Stefano Baroni]

VASP ??? 🤣 🤣 🤣
Happy New Year to all!
SB


On 11 Jan 2025, at 16:02, Tse, John <john.tse at usask.ca> 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

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Subject: users Digest, Vol 210, Issue 8

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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: ??? <knppkm at naver.com>
To: Quantum ESPRESSO users Forum  <users at lists.quantum-espresso.org>
Subject: [QE-users] [nscf calculation after restart_mode]
Message-ID: <9ab2e558f1ee7462aca7d44187aa7d at cweb008.nm>
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

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Message: 2
Date: Sat, 11 Jan 2025 13:11:35 +0900
From: ??? <knppkm at naver.com>
To: ??? <knppkm at naver.com>, Quantum ESPRESSO users Forum
       <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] [nscf calculation after restart_mode]
Message-ID: <7b7c20398356384297102110885f4f53 at cmweb03.nm>
Content-Type: text/plain; charset="utf-8"

nonlinear SOC -> noncollinear SOC
mixed beta -> mixing beta

-----Original Message-----
????: "???"<knppkm at naver.com>
????: "Quantum ESPRESSO users Forum"<users at lists.quantum-espresso.org>
??:
??: 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




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Stefano Baroni - Trieste —  http://stefano.baroni.me




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