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" <[email protected]> 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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