Dear Tone, Thank you very much for this.
Best ======================== Dr. Daniel Reta, Post-doctoral Research Associate, Computational Chemistry, School of Chemistry University of Manchester Email: [email protected] ======================== ________________________________________ From: [email protected] [[email protected]] on behalf of Tone Kokalj [[email protected]] Sent: 11 April 2017 09:59 To: [email protected] Subject: Re: [Pw_forum] Xcrysden and crystal_sg ATOMIC_POSITION On Tue, 2017-04-11 at 08:37 +0000, Daniel Reta wrote: > Hi, > > I have a crystal with two molecular units in the unit cell, but they > are related by an inversion centre (triclinic). I am indicating the > inequivalent atomic positions only, using the appropriate space_group > and crystal_sg. xcrysden currently does not understand "crystal_sg" specs of coordinates from pw.x input (there are plans to implement this feature). Hence, the way to proceed is to visualize the structure from the output as you did. Best regards, Tone -- J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax: +386-1-251-9385) _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
