Dear Poonam Sharma,
You can try the following: - In the PW input, remove "nbnd=120" - this is not needed - In the PW input, I suggest to specify "conv_thr" in the range from 1.d-10 to 1.d-15 - In the HP input, reduce the q-mesh from 8x8x8 to 2x2x2 (U must be converged w.r.t. the q-mesh, so start with scarce q-meshes) - In the HP input, try alpha_mix(1)=0.1. If this does not help to converge the calculation, then you can try alpha_mix(1)=0.05. HTH Greetings, Iurii -- Dr. Iurii TIMROV Postdoctoral Researcher STI - IMX - THEOS and NCCR - MARVEL 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 Poonam Kaushik <[email protected]> Sent: Monday, September 21, 2020 5:44:20 AM To: [email protected] Subject: [QE-users] hp.x calculations not converging Dear Experts, I am trying to calculate the U parameter for FeS. My scf calculations converging successfully, I am facing converging issue in hp.x calculation. I am attaching here my input and output files. https://drive.google.com/drive/folders/1RyQLoedvST6bdxciqJ6w9qWybrLj_-_Z I'll be very thankful for any help and suggestions. Thanks and regards, Poonam Sharma ------------------------------------------------------------------------------------------------- Poonam Sharma Research Scholar Department of Physics Indian Institute of Technology Bombay Mumbai - 400076 India.
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