Unfortunately not. If you introduce a defect, it loses all symmetry operators and performing vc-relax you loose the cubic cell too.
Federico From: Sencer Selcuk <ssel...@princeton.edu> To: PWSCF Forum <pw_forum@pwscf.org>, Date: 11/07/2016 17:21 Subject: Re: [Pw_forum] fixing cell symmetry Sent by: pw_forum-boun...@pwscf.org Hi Federico, Wouldn't using ibrav = 1 do that? Best, Sencer On Mon, Jul 11, 2016 at 11:19 AM, Federico Gallino <federico_gall...@saes-group.com> wrote: Dear All, a quick question about vc-relax. Is it possible to keep the symmetry of the cell during the optimization? For example, if you consider a cubic cell and you introduce a defect, loosing all the symmetry operations, is it possible to use vc-relax in order to see how the cubic cell will expand or contract due to the defect but still keeping the cubic shape? Thank you, Federico Gallino This message and any attachments are confidential, privileged and/or otherwise protected from disclosure to anyone other than its intended recipient(s). Any unauthorized review, use, reproduction, disclosure, modification and/or dissemination is strictly prohibited. If you are not the intended recipient, please notify the sender by replying immediately to this message. Do not disclose the contents to any other person, use it for any purpose, or store or copy the information in any medium. _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum This message and any attachments are confidential, privileged and/or otherwise protected from disclosure to anyone other than its intended recipient(s). Any unauthorized review, use, reproduction, disclosure, modification and/or dissemination is strictly prohibited. If you are not the intended recipient, please notify the sender by replying immediately to this message. Do not disclose the contents to any other person, use it for any purpose, or store or copy the information in any medium. _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum