Dear Yu Hailin Please remember always to sign your posts also with your scientific affiliation. Look for the cell_dofree variable in the pw.x manual. A vc-relax calculation with cell_dofree='z' should accomplish the task. HTH Giuseppe
Giuseppe Mattioli ISM-CNR Italy Quoting 于海林 <[email protected]>: > Dear all > I want to perform a constraint calculation for hexagonal GaN. The a > and b lattice constants are constrainted, and the c lattice constant > , cell volume and atomic accordinate are relaxed. > But I don't know how to set the [CONSTRAINTS] card. I wish to get > your help. Thanks in advance! > > > Best Regards! > Yu Hailin -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ègaux en droits. Les distinctions sociales ne peuvent être fondèes que sur l'utilitè commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libertè, la propriètè, la sùretè et la rèsistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
