From amarsingh122014 at rediffmail.com Wed Oct 4 15:54:08 2017 From: amarsingh122014 at rediffmail.com (Amar Singh) Date: 4 Oct 2017 13:54:08 -0000 Subject: [xcrysden] =?utf-8?q?Supercell_with_sides_not_parallel_to_unit_ce?= =?utf-8?q?ll_sides?= Message-ID: <20171004135408.8366.qmail@f5mail-224-128.rediffmail.com> Dear Friends,?I have a  rhombohedral unit cell with ten atoms. I want to form a supercell o f 45 atoms using this unit, but with three sides of supercell not being parallel to the original lattice vectors (a, b, c) of the unit cell. Can it be done by XCrySDen. ?I can surely multiply the unit cell in XCrysDen to form a large unit, but is it possible to truncate this large unit to give a slab in desired orientation. At the end of it, I need the positions of all 45 atoms as well as size of the supercell.thanks  -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20171004/5fced9db/attachment.htm From amarsingh122014 at rediffmail.com Wed Oct 4 15:58:35 2017 From: amarsingh122014 at rediffmail.com (Amar Singh) Date: 4 Oct 2017 13:58:35 -0000 Subject: [xcrysden] =?utf-8?q?Supercell_with_sides_not_parallel_to_unit_ce?= =?utf-8?q?ll_sides?= Message-ID: <1507125248.S.1824.8395.f5mail-224-128.rediffmail.com.1507125515.25209@webmail.rediffmail.com> Dear Friends,?I have a  rhombohedral unit cell with ten atoms. I want to form a supercell o f 45 atoms using this unit, but with three sides of supercell not being parallel to the original lattice vectors (a, b, c) of the unit cell. Can it be done by XCrySDen. ?I can surely multiply the unit cell in XCrysDen to form a large unit, but is it possible to truncate this large unit to give a slab in desired orientation. At the end of it, I need the positions of all 45 atoms as well as size of the supercell.thanks  -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20171004/07f1e241/attachment.htm From gsabo at crimson.ua.edu Wed Oct 4 18:06:31 2017 From: gsabo at crimson.ua.edu (Gavin Abo) Date: Wed, 4 Oct 2017 10:06:31 -0600 Subject: [xcrysden] Supercell with sides not parallel to unit cell sides In-Reply-To: <1507125248.S.1824.8395.f5mail-224-128.rediffmail.com.1507125515.25209@webmail.rediffmail.com> References: <1507125248.S.1824.8395.f5mail-224-128.rediffmail.com.1507125515.25209@webmail.rediffmail.com> Message-ID: <769b55ea-c9df-7f4a-1a8f-0819198cd75b@crimson.ua.edu> XCrySDen is for "viewing" crystal structures.? I could be wrong, but I don't think it has much functionality for being a crystal structure "editor". Did you buy and add the crystal extension to XCrySDen?? I haven't use it, but it looks like crystal is an editor: http://www.xcrysden.org/doc/crystal.html You could probably edit the xsf files by hand, but that is probably not something that you want to do: http://www.xcrysden.org/doc/XSF.html If you are using WIEN2k, the WIEN2k usersguide [ http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ] describes "x supercell" and the structeditor. I haven't tried it because of the cost, but I think some people use Crystal Maker: http://www.crystalmaker.com/crystalmaker/index.html If you are using another program (VASP, etc.), I don't have much experience with them, so you would have to ask the communities (forums or mailing lists) to find out what editors they use. On 10/4/2017 7:58 AM, Amar Singh wrote: > Dear Friends, > ?I have a? rhombohedral unit cell with ten atoms. I want to form a > supercell o f 45 atoms using this unit, but with three sides of > supercell not being parallel to the original lattice vectors (a, b, c) > of the unit cell. Can it be done by XCrySDen. > ?I can surely multiply the unit cell in XCrysDen to form a large unit, > but is it possible to truncate this large unit to give a slab in > desired orientation. At the end of it, I need the positions of all 45 > atoms as well as size of the supercell. > thanks