[QE-users] error in hp.x

[Bin Shao]

Thank you for the suggestion.

Bin

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________________________________
发件人: users <users-bounces at lists.quantum-espresso.org> 代表 Paolo Giannozzi <p.giannozzi at gmail.com>
发送时间: Friday, November 22, 2019 8:42:34 PM
收件人: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
主题: Re: [QE-users] error in hp.x

Set the correct symmetry, or switch it off

Paolo

On Fri, Nov 22, 2019 at 1:39 PM Bin Shao <bshaonku at outlook.com<mailto: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<mailto:users-bounces at lists.quantum-espresso.org>> 代表 Paolo Giannozzi <p.giannozzi at gmail.com<mailto: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<mailto: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<http://www.max-centre.eu/quantum-espresso>)
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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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