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 <[email protected]> on behalf of Bezzaoui Iman <[email protected]> Sent: Thursday, February 3, 2022 1:38:08 PM To: [email protected] 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
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