If you like Cartesian coordinates in Angstrom units, then xcrysden makes the job... You can read your pw.x unit-cell output file, replicate the cell, and obtain an xsf file of the supercell, which may be easily rewritten as .xyz HTH Giuseppe Mattioli
On Thursday 15 December 2011 11:23:19 mohnish pandey wrote: > The best way is to sit for sometime and write your own code implementing > periodic boundary condition. Writing the code may enhance you understanding > of the periodicity in the crystal. > > On Thu, Dec 15, 2011 at 3:51 PM, Giovanni La Penna <glapenna at > iccom.cnr.it>wrote: > > In the past I used an utility of DL_POLY (a package widely used for > > simulations of empirical models of liquids, solids and partially > > ordered systems, membranes, liquid crystals, etc.): > > > > http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/ > > > > The utility was genlat.f (hopefully still contained in > > the open-source distributed version DL_POLY_CLASSIC). > > Any reminiscence in the latgen subroutine of QE? > > > > I see latgen.f is still used. > > As for an application, see for instance: > > http://arxiv.org/abs/1108.3396 > > > > However, I agree that if the things are not too complicated, > > the best is typing coordinates into an XYZ file, after > > a bit of manual drawing. Finally, watching at the result with > > some 3d-rendering graphic package. > > > > Giovanni La Penna (Cnr-ICCOM) > > > > ============================================================ > > Giovanni La Penna - National research council (Cnr) > > Institute for chemistry of organo-metallic compounds (Iccom) > > via Madonna del Piano 10, > > I-50019 Sesto Fiorentino, Firenze, Italy > > tel.: +39 055 522-5264, fax: +39 055 522-5203 > > e-mail: glapenna at iccom.cnr.it - http://www.iccom.cnr.it/lapenna > > skype: giovannilapenna > > ============================================================ > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? 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: <giuseppe.mattioli at ism.cnr.it>
