[QE-users] error in hp.x
Bin Shao
bshaonku at outlook.com
Fri Nov 22 13:39:21 CET 2019
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<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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