[Pw_forum] wrong number of symmetries!

[Paolo Giannozzi]

(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.giannozzi at 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" <mingkaili at 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
>> =======================================================
>>
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>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
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