In the input file, there are the atomic coordinates for only one molecule, and with the symmetry operation, I expect 4 equivalent molecules per unit cell. Yet, the structure optimisation results in 2 pairs of 2 equivalent molecules per unit cell. I would like to explain to the program not to break the symmetry.
Le 2017/04/04 à 21:45, Paolo Giannozzi a écrit : > What do you mean by "results with multiplicity 1" and "Wyckoff multiplicity? > > On Tue, Apr 4, 2017 at 12:08 PM, hqtst42 <[email protected]> wrote: >> Dear everyone, >> >> In the enclosed input file, I set atomic coordinates of all equivalent atoms >> with crystal_sg and the space group. >> >> This should give results with a multiplicity of 1, but I have instead a >> multiplicity of 2 in the output file. >> How can I force the program to conserve the Wyckoff multiplicity taken as an >> input ? >> All in QE v 6.0 >> >> Many thanks in advance, >> >> Henri Colaux >> Research associate >> RIKEN Yokohama >> >> _______________________________________________ >> 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
