I think that the cif file and ibrav=0 case refer to the "conventional" cell, while the ibrav=-13 case is for the "primitive" cell. The former has twice the number of atoms of the latter, in addition to twice the volume. Using the information on the space group number and Wyckoff positions contained in the cif file, you can obtain the correct (?) structure in an easier way (see attached)
Paolo On Sat, Sep 26, 2020 at 12:23 AM Carlo Nervi <carlo.ne...@unito.it> wrote: > > Dear QE developers, > I have a problem with ibrav -13. > The volume compute at first is too small from what it should be from a cif > file and differs if I run with ibrav=0 > > Attached please find the cif file, the input with ibrav=-13 and with > ibrav=0 > With ibrav=-13 the first volume is computed as > unit-cell volume = 1198.4953 (a.u.)^3 > > With ibrav=0 the first volume is computed as > unit-cell volume = 2396.9906 (a.u.)^3 > > These are the step 0 of the scf calculations. The right volume seems to be > that one with ibrav=0. > I will appreciate any suggestions. Am I doing something wrong? > Thank you, > Carlo > > -- > > ------------------------------------------------------------ > Prof. Carlo Nervi carlo.ne...@unito.it Tel:+39 0116707507/8 > Fax: +39 0116707855 - Dipartimento di Chimica, via > P. Giuria 7, 10125 Torino, Italy. http://lem.ch.unito.it/ > > ICCC 2020 5-10 July 2020, Rimini, Italy: http://www.iccc2020.com > International Conference on Coordination Chemistry (ICCC 2020) > > <http://www.iccc2020.com/> > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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