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Fix does not work with L-ANCopt #482

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lsvvt opened this issue May 18, 2021 · 2 comments
Closed

Fix does not work with L-ANCopt #482

lsvvt opened this issue May 18, 2021 · 2 comments
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@lsvvt
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lsvvt commented May 18, 2021

Describe the bug
Geometry optimization with $fix does not work with L-ANCopt.

To Reproduce
Run calculation with fix and L-ANCopt.

For example
Fix C and H in prismane:
Input files:
C6H6.xyz.txt
C6H6.xtb.txt

run: xtb --input C6H6.xtb C6H6.xyz -P 1 --gfn 2 --opt --verbose > C6H6.log

logs:
C6H6.log
xtbopt.log

As you can see from the file xtbopt.log, something strange is happening with the molecule.
@lsvvt lsvvt added the unconfirmed This report has not yet been confirmed by the developers label May 18, 2021
@awvwgk
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awvwgk commented May 18, 2021

Duplicate of #410

@awvwgk awvwgk marked this as a duplicate of #410 May 18, 2021
@awvwgk
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awvwgk commented May 18, 2021

Might be fixed with #433 already.

@awvwgk awvwgk added duplicate This issue or pull request already exists and removed unconfirmed This report has not yet been confirmed by the developers labels May 18, 2021
@lsvvt lsvvt closed this as completed May 18, 2021
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@awvwgk @lsvvt