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

[Hao Chen]

Dear Dr. Stephen Weitzner

Thanks very much. Would you like to let me know which example I should look
at? Thanks again.

Cheers!

Hao

Weitzner, Stephen Eric <weitzner1 at llnl.gov> 于2018年8月27日周一 下午8:22写道：

> 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> 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> 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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