[QE-users] Calculation error Quantum Espresso 6.7

[Mahmoud Payami Shabestari]

Dear Akash,



Decreasing beta_mix from default value of 0.7 may solve your problem.

Bests

Mahmoud Payami

--------------------------------

NSTRI, AEOI, Tehran, Iran

Email: mpayami at aeoi.org.ir

Phone: +98 (0)21 82066504
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From: Akash Saxena <aksh8678 at gmail.com>
To: users at lists.quantum-espresso.org
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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