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In a BCC Fe system, I set the inital mag in STRU as
Fe #label 1 #magnetism 2 #number of atoms 0.0000000000 0.0000000000 0.0000000000 mag 0.05 0.15 0.2 0.5000000000 0.5000000000 0.5000000000 mag 0.2 0.15 0.05
In the calculation, it gives initial mag of:
initial spin: ATOM 1 2.9649080487e-01 -4.3850710353e-01 4.3435436768e-01 ATOM 2 4.3435436768e-01 -4.3850710353e-01 2.9649080487e-01
I think that at least the initial mag should has the same sign as is set in the STRU file. The current result seems unreasonable.
the initial mag should has the same sign as is set in the STRU file
dev.tar.gz
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The text was updated successfully, but these errors were encountered:
hongriTianqi
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Describe the bug
In a BCC Fe system, I set the inital mag in STRU as
In the calculation, it gives initial mag of:
I think that at least the initial mag should has the same sign as is set in the STRU file. The current result seems unreasonable.
Expected behavior
the initial mag should has the same sign as is set in the STRU file
To Reproduce
dev.tar.gz
Environment
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Additional Context
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Task list for Issue attackers (only for developers)
The text was updated successfully, but these errors were encountered: