(I was referring to symmetries of the lattice alone, not symmetries of the crystal; if you are sure that the crystal has no symmetries, commenting out the check should do the job)
Il 15/ott/2016 11:13 AM, "Paolo Giannozzi" <p.gianno...@gmail.com> ha scritto: > In order to find symmetries, the code uses a threshold to decide if a > rotated vector is the same as the original one. It may sometimes happen > that some "quasi-symmetries" are recognized as symmetries, some are not, > leading to a "symmetry group" that is not a group. This is likely what > happened in your case. Paolo > > Il 15/ott/2016 01:27 AM, "Li Mingkai" <mingka...@gmail.com> ha scritto: > >> I tried to do the scf calculation on a perturbated cell. I used >> "CELL_PARAMETERS alat" to specify vector. However, I got an error. >> >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> %%%%%%%%%%%%%%%%%%% >> Error in routine set_sym_bl (3): >> wrong number of symmetries! Use standard orientations for axis >> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >> %%%%%%%%%%%%%%%%%%% >> >> Since the cell is perturbated, there is no symmetry on it and space group >> should be P1. But it seemed that the pw.x tried to find some symmetry and >> got wrong number of symmetries. I tried nosym, nosym_vec, no_inv. Nothing >> works. I tried old version down to 5.0, which worked. After version 5.1, >> the error emergied. Of course, I tried to use celldm(1)~(6). It works well >> for all version. Since this input file is generated by a script >> automatically. I don't tend to modify the script a lot and try to figure >> out what happened before change everything. >> >> -- >> Mingkai Li >> ======================================================= >> School of Material Science and Engineering >> Hubei University >> Wuhan, Hubei Province >> P. R. China >> ======================================================= >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> >
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