[QE-users] error in hp.x

[Paolo Giannozzi]

Set the correct symmetry, or switch it off

Paolo

On Fri, Nov 22, 2019 at 1:39 PM Bin Shao <bshaonku at outlook.com> wrote:

> Dear Paolo,
>
> How do deal with this error? Switch off the symmetry in the calculation?
>
> Best,
> Bin
>
> ------------------------------
> *发件人:* users <users-bounces at lists.quantum-espresso.org> 代表 Paolo
> Giannozzi <p.giannozzi at gmail.com>
> *发送时间:* 星期五, 十一月 22, 2019 20:33
> *收件人:* Quantum ESPRESSO users Forum
> *主题:* Re: [QE-users] error in hp.x
>
> This kind of errors is almost invariably due to "quasi-symmetric" crystal
> structures.
>
> Paolo
>
>
> On Fri, Nov 22, 2019 at 3:25 AM Bin Shao <bshaonku at outlook.com> wrote:
>
>> Dear all,
>>
>> I would like to learn how to use the hp.x program to calculate Hubbard
>> parameters. I successfully finished the examples in the tutorial. But when
>> I tried with my inputs, an error pops up as follows. I attached my input
>> and output files for the pw.x and hp.x. It would be very helpful if anyone
>> could have a look. Thank you in advance.
>>
>> Best,
>> Bin
>>
>>  =-------------------------------------------------------------=
>>
>>      Calculation for q #   3 = (   0.3333333   0.5773499   0.0000000 )
>>
>>      =-------------------------------------------------------------=
>>
>>      Performing NSCF calculation at all points k and k+q...
>>
>>
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>      Error in routine d_matrix (2):
>>      D_S (l=1) for this symmetry operation is not orthogonal
>>
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>>      stopping ...
>>
>>
>>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> _______________________________________________
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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
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
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
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