Respected Sir, Thanks for your reply. I was following this instruction ( http://www.xcrysden.org/doc/crystal.html#__toc__24 ) to check my structural and other details (mainly lattice parameter and band structure) via properties option. I have optimised my structure using pw.x command with vc-relax calculation and then open that structure in xcrysden. After that I tried to check the other details but that properties option inactive. You are right about : Where it is stated that the properties menu is meant solely for CRYSTAL GUI. (It can only be used with an output of a calculation with the CRYSTAL program). After your comment I realised.
I checked in pp.x file, there mainly we can calculate charge density related properties. So can you please help me? Thanking you With regards Madhurya On Fri, Sep 29, 2017 at 7:00 PM, Matic Poberznik <[email protected]> wrote: > Dear Madhurya, > > > Respected Users > > > > How to activate properties option in xcrysden to check the structural > > parameters? > > I check on xcrysden user guide but somehow that's not working. > > The menu descriptions are available here: > > http://www.xcrysden.org/doc/menus.html#__toc__61 > > Where it is stated that the properties menu is meant solely for CRYSTAL > GUI. (It can only be used with an output of a calculation with the > CRYSTAL program). > > Various properties calculated with QE can be written in an xsf format > (set variable output_format to either 3 or 5 in the &PLOT namelist of > pp.x) and then opened in xcrysden via Tools -> Data Grid. Hope this helps > > Best Regards, > > Matic Poberznik > -- > Matic Poberznik > J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia > -- *Madhurya Chandel* *Research Scholar * *Department of Chemistry * *BITS PILANI, GOA campus* *+91-7507546773*
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