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

[Giuseppe Mattioli]

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>