Magnetic computational relaxation problems - Githubissues

deepmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

http://abacus.ustc.edu.cn

GNU Lesser General Public License v3.0

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Magnetic computational relaxation problems #4626

Open cup-matianyou opened 3 months ago

cup-matianyou commented 3 months ago

Describe the bug

Turn on the non-collinear, turn off the SOC to do the relaxation, and the second step of the relaxation is non-magnetic all the way to the end

Expected behavior

No response

To Reproduce

No response

Environment

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Additional Context

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dyzheng commented 3 months ago

I found some unreasonable parameters in your case, I changed symmetry 0 , mixing_beta 0.2, smearing_sigma 0.01 , ecutwfc 100 , #mixing_restart 1e-3 (don't set without DFTU),#mixing_dmr 1 (don't set without DFTU).

Total magnetization of each relax steps are : "15.3, 15.6, 15.5, 15.5", which looks reasonable.