Feature: mixing density and magnetism {mx,my,mz} separately for non-colinear calculation#3330
Merged
dyzheng merged 8 commits intodeepmodeling:developfrom Dec 14, 2023
Merged
Conversation
dyzheng
approved these changes
Dec 14, 2023
Collaborator
dyzheng
left a comment
There was a problem hiding this comment.
This PR can improve the performance of mixing for NSPIN=4 cases.
14 tasks
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Linked Issue
According to our roadmap for mixing method #3138
Fix #3285 for nspin=4
What's changed?
mixing_beta_magandmixing_gg0_magfor nspin=4104_PW_NC_magneticNote:
104_PW_NC_magnetic, old mixing method give the total energy-5.866175e+03, while the new method can give a lower one-5.866197e+03. This mean old method fails to find the lowest state.mixing_beta_magandmixing_gg0_magis changed in this PR. Before this PR, the default valuemixing_beta_mag=mixing_beta,mixing_gg0_mag=mixing_gg0. After this PR, the default valuemixing_beta_mag=4*mixing_beta,mixing_gg0_mag=0.0.