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 <[email protected]> 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: <[email protected]>
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