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VASP ??? 🤣 🤣 🤣
<div>Happy New Year to all!</div>
<div>SB</div>
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<blockquote type="cite">
<div>On 11 Jan 2025, at 16:02, Tse, John <john.tse@usask.ca> wrote:</div>
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<div>Dear The Anh<br>
<br>
Fugaku has 6.4.2<br>
<br>
However, it is VERY slow. I never learn how to make it run faster!!<br>
<br>
module use /vol0004/apps/isv/VASP6/modulefiles<br>
module load VASP6<br>
module show VASP6<br>
<br>
export OMP_NUM_THREADS=4<br>
export OMP_STACKSIZE=512m<br>
<br>
which vasp_gam<br>
/home/system/tool/dir_transfer $VASP_PATH<br>
mpiexec -np 96 vasp_gam<br>
/home/system/tool/dir_transfer -p $VASP_PATH<br>
~<br>
<br>
<br>
<br>
John S. Tse, Ph.D, D.Sc.<br>
University Distinguished Professor<br>
Fellow Royal Society Canada<br>
Department of Physics and Engineering Physics<br>
306 966 6410<br>
<br>
________________________________________<br>
From: users <users-bounces@lists.quantum-espresso.org> on behalf of users-request@lists.quantum-espresso.org <users-request@lists.quantum-espresso.org><br>
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Subject: users Digest, Vol 210, Issue 8<br>
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Today's Topics:<br>
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1. [nscf calculation after restart_mode] (???)<br>
2. Re: [nscf calculation after restart_mode] (???)<br>
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Message: 1<br>
Date: Fri, 10 Jan 2025 21:51:46 +0900<br>
From: ??? <knppkm@naver.com><br>
To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
Subject: [QE-users] [nscf calculation after restart_mode]<br>
Message-ID: <9ab2e558f1ee7462aca7d44187aa7d@cweb008.nm><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear users,<br>
<br>
I am performing a nonlinear SOC calculation and using restart mode to adjust the mixed beta parameters to improve convergence.<br>
Are there any potential issues when running NSCF calculations from the wfc.save file obtained in this way?<br>
<br>
Thank you<br>
<br>
Sincerely,<br>
Gimyung Park<br>
Yonsei University<br>
<br>
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Message: 2<br>
Date: Sat, 11 Jan 2025 13:11:35 +0900<br>
From: ??? <knppkm@naver.com><br>
To: ??? <knppkm@naver.com>, Quantum ESPRESSO users Forum<br>
<users@lists.quantum-espresso.org><br>
Subject: Re: [QE-users] [nscf calculation after restart_mode]<br>
Message-ID: <7b7c20398356384297102110885f4f53@cmweb03.nm><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
nonlinear SOC -> noncollinear SOC<br>
mixed beta -> mixing beta<br>
<br>
-----Original Message-----<br>
????: "???"<knppkm@naver.com><br>
????: "Quantum ESPRESSO users Forum"<users@lists.quantum-espresso.org><br>
??:<br>
??: 2025. 1. 10 21:51:46<br>
??: [QE-users] [nscf calculation after restart_mode]<br>
<br>
Dear users,<br>
<br>
I am performing a nonlinear SOC calculation and using restart mode to adjust the mixed beta parameters to improve convergence.<br>
Are there any potential issues when running NSCF calculations from the wfc.save file obtained in this way?<br>
<br>
Thank you<br>
<br>
Sincerely,<br>
Gimyung Park<br>
Yonsei University<br>
<br>
<br>
<br>
<br>
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<div style="margin: 0px;"><font class="Apple-style-span"><span style="font-size: 12px;">Stefano Baroni - Trieste — </span><a href="http://stefano.baroni.me" style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;">http://stefano.baroni.me</a><span style="font-size: 12px;"> </span></font></div>
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