Dear Iurii, Thank you for taking the time to look at my files. Yes, I did recompile hp.x first and then pw.x for QE-6.5. I did not realize that the dist_thr existed. The documentation online for QE is version 7.0 for QE and 6.6 for hp.x.
I will try the latest version of the code with dist_thr and that will hopefully resolve the issue. I very much appreciate your suggestion. Cheers, Vahid On Jan 12, 2022, at 8:20 AM, Iurii TIMROV <iurii.tim...@epfl.ch<mailto:iurii.tim...@epfl.ch>> wrote: CAUTION: The Sender of this email is not from within Dalhousie. Dear Vahid, You are using QE6.5. This is quite old. I recommend to use the latest version QE7.0 because it has different bug fixes. I am surprised that increasing eps_dist does not solve the problem. Are you sure you do it properly? Did you recompile pw.x and hp.x after making this change? Note that in QE7.0 you do not need to do that because there is a new input parameter for hp.x which is called dist_thr which replaces eps_dist. So in QE7.0 there is no need to recompile the pw.x and hp.x codes, instead just set dist_thr in the hp.x input and change its values from the default 6.d-4 (Bohr) to some larger value. 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: Vahid Askarpour <vh261...@dal.ca<mailto:vh261...@dal.ca>> Sent: Tuesday, January 11, 2022 6:33:03 PM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re: [QE-users] Reconstruction problem in hp.x Dear Iurii, I asked permission from my supervisor if I could share the input files. He suggested that I share it with only you and not all the users in the Forum. Is it possible to send the files to you only? Thanks, Vahid On Jan 11, 2022, at 4:47 AM, Iurii TIMROV via users <users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org>> wrote: CAUTION: The Sender of this email is not from within Dalhousie. Dear Vahid, Could you share all your input and output files via Google Drive? I will have a closer look at this problem. Greetings, 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-boun...@lists.quantum-espresso.org<mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Vahid Askarpour <vh261...@dal.ca<mailto:vh261...@dal.ca>> Sent: Tuesday, January 11, 2022 3:17:19 AM To: Quantum ESPRESSO users Forum Subject: [QE-users] Reconstruction problem in hp.x Dear QE Community, I am running Hubbard U on a relaxed slab of 96 atoms with a 25Angstrom vacuum. I generated all the response function matrices (using sum_pertq) but when using compute_hp to collect all the chi0 and chi matrices, I get the following error: Many lines similar to the ones below Missing chi element for: na= 288 nb= 89 dist= 21.669460 Missing chi element for: na= 288 nb= 91 dist= 19.080347 Missing chi element for: na= 288 nb= 161 dist= 7.914550 Missing chi element for: na= 288 nb= 163 dist= 18.450123 Missing chi element for: na= 288 nb= 233 dist= 12.788988 Missing chi element for: na= 288 nb= 235 dist= 7.619240 Possible solutions: 1. Relax better the structure (in order to have more accurate inter-atomic distances) 2. Increase the value of the parameter eps_dist in PW/src/ldaU.f90, then recompile the pw.x and hp.x codes, and re-run the HP 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 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% The structure is relaxed and the forces are quite small with zero stress on the cell. I increased eps_dist to 0.1 and still get the above error. Any suggestion as to how to avoid this error is deeply appreciated. Thank you, Vahid Vahid Askarpour Department of physics and atmospheric science Dalhousie University Halifax, NS CANADA _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu/>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu/>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users
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