<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span><br></span></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"><div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"><div id="yiv1112340673"><div><div style="color:#000;background-color:#fff;font-family:times new roman, new york, times, serif;font-size:12pt;"><div><span>Exatly,</span></div><div><span><br></span></div><div><span>As Giuseppe said, the cartesian coordinates of the atoms are written under the heading ATOMS in the xsf file in angstrom. Therefore it will</span><span> be necessary in your new QE input to change ATOMIC_POSITIONS{crystal} to </span><span>ATOMIC_POSITIONS{angstrom}. Note also that the followings parameters should be modified accordingly: nat, celldm(1) or
CELL_PARAMETERS.</span></div><div><br><span></span></div><div><span>Bertrand</span></div><div><br><span></span></div><div><span>**********************</span></div><div><span>Bertrand SITAMTZE YOUMBI</span></div><div><span>Laboratory of Material Sciences</span></div><div><span>University of Yaoundé I-Cameroon<br></span></div><div><br></div> <div style="font-family:times new roman, new york, times, serif;font-size:12pt;"> <div style="font-family:times new roman, new york, times, serif;font-size:12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">De :</span></b> Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it><br> <b><span style="font-weight:bold;">À :</span></b> pw_forum@pwscf.org <br> <b><span style="font-weight:bold;">Envoyé le :</span></b> Mardi 27 mars 2012 11h53<br> <b><span style="font-weight:bold;">Objet :</span></b> Re: [Pw_forum] Fwd: [xcrysden]:how to get the output
structure file as xyz format<br> </font> </div> <br><br><br>The xsf file (standard xcrysden output) contains cartesian coordinates in angstrom. If you substitute <br>by hand Z (numbers) with appropriate atom names you will obtain a xyz file<br>HTH<br>Giuseppe<br><br><br>On Monday 26 March 2012 22:01:04 chengyu yang wrote:<br>> Can some one else help please?<br>> Thanks.<br>> <br>>
<br>> Chengyu Yang<br>> MMAE, UCF<br><br>-- <br>********************************************************<br>- Article premier - Les hommes naissent et demeurent<br>libres et ègaux en droits. Les distinctions sociales<br>ne peuvent être fondèes que sur l'utilitè commune<br>- Article 2 - Le but de toute association politique<br>est la conservation des droits naturels et <br>imprescriptibles de l'homme. Ces droits sont la libertè,<br>la propriètè, la sùretè et la rèsistance à l'oppression.<br>********************************************************<br><br> Giuseppe Mattioli <br> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA <br> v. Salaria Km 29,300 - C.P. 10 <br> I 00015 - Monterotondo Stazione (RM) <br> Tel + 39 06
90672836 - Fax +39 06 90672316 <br> E-mail: <<a rel="nofollow" ymailto="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank" href="mailto:giuseppe.mattioli@ism.cnr.it">giuseppe.mattioli@ism.cnr.it</a>><br>_______________________________________________<br>Pw_forum mailing list<br><a rel="nofollow" ymailto="mailto:Pw_forum@pwscf.org" target="_blank" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a rel="nofollow" target="_blank" href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br><br> </div> </div> </div></div></div><br><br> </div> </div> </div></body></html>