Dear all, I am using hp.x to compute the U value. I have two types of Hubbard atoms in my unit cell. I am using qe-6.5. For my system with a 2x2x2 q-grid, the calculations converge. However, the moment I use a denser grid, the calculations don't converge, even after playing around with the mixing parameter.
Can someone please indicate other input parameters that can be tuned to reach convergence? Also is there a way to restart the hp.x calculations? With regards, Prasenjit -- PRASENJIT GHOSH, IISER Pune, Dr. Homi Bhabha Road, Pashan Pune, Maharashtra 411008, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790
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