[QE-users] HP-code ERROR for PAW+ortho-atomic

[Mpayami]

Hi.
The input for hp.x was slightly inconsistent and fortunately the problem is resolved.
Thanks.



Mahmoud Payami
NSTRI, AEOI
Tehran, Iran
Email: mpayami at aeoi.org.ir
Phone: +98(0)2182066504
------------------------------------


----- Original Message -----
From: Mpayami via users (users at lists.quantum-espresso.org)
Date: 19/09/1402 14:04
To: Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org)
Subject: [QE-users] HP-code ERROR for PAW+ortho-atomic


Dear HP-code developers,

Hi.
I noticed that the hp.x posibbly has a small bug. When I use it with PAW potential and "ortho-atomic" projection, all the Chi components
are successfully calculated by at the end when starting "postprocessing", it issues lots of prints about distances between atoms
as shown in the following:

      Post-processing calculation of Hubbard parameters ...

????????????????????????????????????????????????????????????????????
     Existing distances between couples of atoms:

     na=     1  nb=     1  dist=   0.000000
     na=     1  nb=     2  dist=   7.309222
     na=     1  nb=     3  dist=  10.336801
.....
.....
Missing chi element for: na=    96  nb=    96  dist=   0.000000


     Possible solutions:
     1. Relax better the structure (in order to have more accurate inter-atomic distances)
     2. Increase the value of the parameter dist_thr in the HP input,
        and re-run the postprocessing step by setting compute_hp=.true. in the HP input.

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine reconstruct_full_chi (1):
     Reconstruction problem: some chi were not found
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
????????????????????????????????????????????????????????????????//

Any Comments is highly appreciated.
Best regards,


Mahmoud Payami
NSTRI, AEOI
Tehran, Iran
Email: mpayami at aeoi.org.ir
Phone: +98(0)2182066504
------------------------------------

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