Hi Iurii and Iman, I tried your second test (the first test failed) using find_atpert=1 and docc_thr=1.D-15 in my input and the hp.x code perturbed all atoms and the reconstruction error was avoided. I am getting large U parameters (~60 and 20eV) for the two species and am trying to figure out if these values are realistic or not. The new bandgap is ~ 9eV but I was expecting around 3-4eV. The U=0 gap is ~2eV.
Cheers, Vahid On Feb 3, 2022, at 9:13 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 Iman Bezzaoui, Please remember to sign your posts. We cannot help if you do not provide enough details about your calculations (QE version, input and output files, etc.). 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 Bezzaoui Iman <imanbezza...@gmail.com<mailto:imanbezza...@gmail.com>> Sent: Thursday, February 3, 2022 1:38:08 PM To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> Subject: [QE-users] Reconstruction problem in hp.x :Error in routine reconstruct_full_chi (1) I’m using DFT+U+V calculation, to calculate the U_Hubbard parameter and V_Hubbard parameter. I relaxed the symmetry slab of 34 atoms then I'm running SCF calculation but when I’m running in hp.x I find this : Missing chi element for: na= 32 nb= 19 dist= 6.103609 Missing chi element for: na= 32 nb= 22 dist= 6.154417 Missing chi element for: na= 32 nb= 34 dist= 9.335406 Missing chi element for: na= 34 nb= 20 dist= 8.721532 Missing chi element for: na= 34 nb= 23 dist= 10.355784 Missing chi element for: na= 34 nb= 24 dist= 10.355784 Missing chi element for: na= 34 nb= 30 dist= 9.947637 Missing chi element for: na= 34 nb= 32 dist= 9.335406 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine reconstruct_full_chi (1): Reconstruction problem: some chi were not found %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% [https://lh3.googleusercontent.com/a-/AOh14GgK3_3VvG6N0BAvJU0qYserAnBe2FiHuKliKV-t=s40] RépondreTransférer _______________________________________________ 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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users