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The initial mag in y direction seems unreasonable #3629

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hongriTianqi opened this issue Feb 22, 2024 · 0 comments · Fixed by #3635
Closed
16 tasks

The initial mag in y direction seems unreasonable #3629

hongriTianqi opened this issue Feb 22, 2024 · 0 comments · Fixed by #3635
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Bug Report (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT

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@hongriTianqi
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hongriTianqi commented Feb 22, 2024

Describe the bug

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.

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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@hongriTianqi hongriTianqi added the Bug Report (Exclude input and output) Bugs that only solvable with sufficient knowledge of DFT label Feb 22, 2024
@hongriTianqi hongriTianqi changed the title The initial mag in y directory seems unreasonable The initial mag in y direction seems unreasonable Feb 22, 2024
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