Dear Akash,
Decreasing beta_mix from default value of 0.7 may solve your problem. Bests Mahmoud Payami -------------------------------- NSTRI, AEOI, Tehran, Iran Email: [email protected] Phone: +98 (0)21 82066504 -------------------------------------------------------- From: Akash Saxena <[email protected]> To: [email protected] Date: Thu, 21 Oct 2021 22:09:32 +0530 Subject: [QE-users] Calculation error Quantum Espresso 6.7 Dear User, I am performing a relaxed calculation for my system of bilayer graphene consisting of 48 atoms. But, my calculation halts after 2 SCF steps stating the error that energy_new > energy_old Please let me know why this error could have been generated and what should I do to correct this? Regards. Akash Savitri Bai Phule Pune University Lucknow, India.
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