[QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)

[Iurii TIMROV]

Dear Bezzaoui Iman,


Try to use the HP code with the input parameter find_atpert=3 (keep nosym=.true. and noinv=.true. in the pw.x input).  This should perturb all atoms. Note that you already have the response from perturbing 13 out of 34 atoms, so keep it (the files are in the temporary directory). Then you can perturb the remaining atoms using perturb_only_atom (see HP/examples/example06). This way is computationally expensive.


You can try another option. Enable symmetries (nosym=.false. and noinv=.false.), optimize better the structure, and using find_atpert=1 try again. Use QE7.0. If the problem is still there, you can adjust the new parameter dist_thr in the HP input.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Bezzaoui Iman <imanbezzaoui at gmail.com>
Sent: Friday, February 4, 2022 1:20:19 PM
To: Quantum ESPRESSO users Forum; vh261281 at dal.ca
Subject: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1)

 Dear Iurii, Vahid
I'm using QE 6.6 version. here are the files input and output
[https://drive-thirdparty.googleusercontent.com/16/type/application/octet-stream] hp.in<https://drive.google.com/file/d/1y7Jir8cxF5M50FmYVmBOIp4BIZjHei2b/view?usp=drive_web>

[https://drive-thirdparty.googleusercontent.com/16/type/application/octet-stream] scf.out<https://drive.google.com/file/d/1oVFiHP9SbslRqwl9UDsBWPHa4-APx5o5/view?usp=drive_web>

[https://drive-thirdparty.googleusercontent.com/16/type/application/octet-stream] scf.in<https://drive.google.com/file/d/1_R4mMWCUQzBwsWHe81ZlenMYPpekGJuc/view?usp=drive_web>

[https://drive-thirdparty.googleusercontent.com/16/type/application/octet-stream] hp_pw.out<https://drive.google.com/file/d/1qDFUy65bDilULX1Y88Es_zN5ybM4cNU7/view?usp=drive_web>
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