Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Feature: output mag in polar coordinates #4600

Merged
merged 1 commit into from
Jul 8, 2024
Merged

Feature: output mag in polar coordinates #4600

merged 1 commit into from
Jul 8, 2024

Conversation

hongriTianqi
Copy link

Reminder

  • Have you linked an issue with this pull request?

Linked Issue

Fix #3865

What's changed?

  • the running log file will have the following info in non-collinear calculation if out_mul:
-------------------------------------------------------------------------------------------
       Total Magnetism (uB)                    x                    y                    z
-------------------------------------------------------------------------------------------
                        Fe1         0.0000000000         0.0000000000         2.3461950474
                        Fe2         0.0000000000         0.0000000000         2.3461950475
-------------------------------------------------------------------------------------------

-------------------------------------------------------------------------------------------
       Total Magnetism (uB)       Magnitude (uB)       Polar (degree)     Azimuth (degree)
-------------------------------------------------------------------------------------------
                        Fe1         2.3461950474         0.0000000000         0.0000000000
                        Fe2         2.3461950475         0.0000000000         0.0000000000
-------------------------------------------------------------------------------------------

@mohanchen mohanchen merged commit c5a0b9a into deepmodeling:develop Jul 8, 2024
13 checks passed
@mohanchen mohanchen added the Input&Output Suitable for coders without knowing too many DFT details label Jul 8, 2024
@hongriTianqi hongriTianqi deleted the outangle branch July 9, 2024 02:34
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@mohanchen mohanchen mohanchen approved these changes

Assignees
No one assigned
Labels
Input&Output Suitable for coders without knowing too many DFT details
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.

Feature: output magnetic moment, polar Angle and azimuth Angle for each atom (From abacusmodeling:#302)
2 participants
@hongriTianqi @mohanchen