Author Topic: energy convergence issue in perovskite LaMnO3  (Read 25177 times)

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Offline Monika srivastava

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energy convergence issue in perovskite LaMnO3
« 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

Offline AsifShah

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Re: energy convergence issue in perovskite LaMnO3
« Reply #1 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.