QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Monika srivastava on August 8, 2025, 05:23

Title: energy convergence issue in perovskite LaMnO3
Post by: Monika srivastava on August 8, 2025, 05:23

hi team

I am trying to do energy convergence of LaMnO3 R-3C H  by taking cif file from materials project but its not converging to given criteria even 300 steps and because of that high i am getting low TE at low Ecut and high TE at high Ecut

Title: Re: energy convergence issue in perovskite LaMnO3
Post by: AsifShah on August 21, 2025, 18:44

HI
Do u mean electron convergence or atomic force convergence?

For former, decrease the damping factor to 0.01 &/or history steps to 12.
For latter, try rattling of atoms around mean position.