On Wed, Sep 29, 2021 at 7:30 PM Peshal Karki <[email protected]> wrote:
> My real problem is whether I specified the Wyckoff position correctly or > not in my input file > the Wyckoff positions are correctly specified, lattice parameters are not P. > Thank you. > On Wed, Sep 29, 2021 at 1:59 AM Paolo Giannozzi <[email protected]> > wrote: > >> Anyway: celldm(1) cannot be so small; celldm(4)=22/14 is not an allowed >> syntax in a namelist >> >> On Tue, Sep 28, 2021 at 11:06 PM Peshal Karki <[email protected]> >> wrote: >> >>> 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 >> >> >> >> -- >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> _______________________________________________ >> 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 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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