[QE-users] How to carry out a series of simulations at the same time and output the stress and energy to one file?

[Weitzner, Stephen Eric]

Hi Hao,

If you take a look at one of the PWscf examples, specifically one of the “run_example” shell scripts, you can find an example for how to do what you are asking. The book Stefano suggested will teach you how to write such scripts. There are also free alternatives online that are just a google search away.

Good luck.

--
Stephen Weitzner, PhD
Postdoctoral Research Scientist
Quantum Simulations Group
Lawrence Livermore National Laboratory


From: users <users-bounces at lists.quantum-espresso.org> on behalf of Hao Chen <chenhao.hitgucas at gmail.com>
Reply-To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
Date: Monday, August 27, 2018 at 5:12 PM
To: "users at lists.quantum-espresso.org" <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] How to carry out a series of simulations at the same time and output the stress and energy to one file?

Thanks. I mean is there some command like in LAMMPS that can carry out simulations multitimes with just changing the parameters and output to the same file?

Stefano Baroni <baroni at sissa.it<mailto:baroni at sissa.it>> 于2018年8月27日周一 下午7:08写道：
https://www.dummies.com/DummiesTitle/UNIX-For-Dummies-5th-Edition.productCd-0764541471.html
___
Stefano Baroni, Trieste -- http://stefano.baroni.me

On 28 Aug 2018, at 02:01, Hao Chen <chenhao.hitgucas at gmail.com<mailto:chenhao.hitgucas at gmail.com>> wrote:
Dear All

     I am a beginner of quantum espresso. I tried to run single simulations and it seem to work now. What I want to investigate is the phase transformation process of silicon. I need carry out a bunch of simulations with different lattice constants. I want to output the energy and the stress state to one file. Do anyone know which command I should use for this purpose? Thanks very much!

Wish you all the best!

Hao
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