Dear Michal, Thank you very much. I like the method you suggested.
Best regards, Peshal Karki On Wed, Sep 29, 2021 at 2:59 PM Husak Michal <[email protected]> wrote: > I suggest to make or get a CIF file and than use some of the WEB CIF-QE > convertores > > e.g. > > https://www.materialscloud.org/work/tools/qeinputgenerator > > This will generate input based on cartesian coordinates not using space > group ... > > > I can try to investigate the issue, unfortunately I can find free access > to the CIF anywhere ... > > > Michal > > > ________________________________ > From: users <[email protected]> on behalf of > Peshal Karki <[email protected]> > Sent: Tuesday, September 28, 2021 11:05 PM > To: [email protected] > Subject: [QE-users] Please help me to construct pw.x input file using > space group and Wyckoff positions > > Dear Users, > I am having trouble constructing an input file using the Wyckoff position > and space group. I formed an input file using the space group and Wyckoff > position for FeBiO3 (R3c h (161) ) but it crashed when I ran it. Could you > please suggest to me where I made mistakes while forming the input file. My > input file is attached below. > > Thank you. > > Best regards, > Peshal Karki > Graduate Student > Department of Physics and Astronomy > Clemson University > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users >
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
