Feature: Autoset a finite magmon if STRU does not specify a finite one #3453
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dyzheng
approved these changes
Jan 10, 2024
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Fix #3452.
List of Changes
STRUdo not set a finite magnetic moment for ALL atoms in a magnetic calculations (nspin=2||nspin=4), this PR will autoset a finite one. This PR is to avoid the users forget to set a reasonable magnetic moment in STRU, which will result in an infinitely non-magnetic ground state.140_PW_15_SO,STRUdo not set a finite magnetic moment and get a non-magnetic result. I change the reference data.140_PW_15_SO, I change the reference data of207_NO_KP_OHS_SPIN4Please Notice That:
After this PR, it will be impossible to start a magnetic calculation from a zero magnetic moment initialization though you set 0 in STRU.