[QE-users] How to apply force to the atoms using cp.x

[Lu Hailin]

Dear Giuseppe,


Thank you for your reply .But I have not understood it.


This is the model I had built.

I want to apply a vertical force  to the atoms Fe belonging to the top layer to model an applied pressure  ,however ,the other atoms are not forced.


Now that I don't konw the contact area ,how can I get the press by applied force.


Any help would be appreciated.

 Thank you!
 Best regards,



 ------
 LU Hailin, Graduate Student

State Key Laboratory of Mechanical Transmission, Chongqing University

 Chongqing 400044, China

Tel: (+86) 18362360286

------------------ Original ------------------
From:  "Giuseppe Mattioli"<giuseppe.mattioli at ism.cnr.it>;
Date:  Thu, Jan 17, 2019 08:44 PM
To:  "users"<users at lists.quantum-espresso.org>;

Subject:  Re: [QE-users] How to apply force to the atoms using cp.x




Dear Lu Hailin
You may use a variable-cell dynamics (i.e., 'VC-RELAX', 'VC-CP',  
'VC-CP-WF') with press=whatever in KBar and cell_dofree=z.
HTH
Giuseppe

Lu Hailin <415005271 at qq.com> ha scritto:

> Dear all,
>
>
> How can I apply a vertical force  to the atoms  to model an applied  
> pressure using Quantum Espresso 6.1. version on Linux, the value of  
> which was varied from 500 MPa to 5 GPa .
>
>
> I find that the code '"ATOMIC_FORCES"may make it,but the Ha/a.u.  
> units is not MPa or GPa.
>
>
> Any help would be appreciated.
>
>
>
> Thank you!
> Best regards,
>
>
>
> ------
> KBar LU Hailin, Graduate Student
>
> State Key Laboratory of Mechanical Transmission, Chongqing University
>
>
>
> Chongqing 400044, China
>
> Tel: (+86) 18362360286



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>

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