[QE-users] error: from sym_rho_init_shell : lone vector

[Paolo Giannozzi]

Sorry for not noticing your message: this problem is invariably related 
to input data with ibrav=0 and a structure that has an approximate 
symmetry. You should try to make the structure closer to a perfectly 
symmetric one

Paolo

On 12/29/22 13:40, Geng Sun wrote:
> Dear all,
> 
> I am stuck by a strange error like:
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>       task #        57
> 
>       from sym_rho_init_shell : error #         2
> 
>       lone vector
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> I have attached the input file and the CRASH file I got from the job.
> 
> How can I fix it?
> 
> Thank you very much in advance.
> Best,
> Geng
> 
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-- 
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