Comments (1)
Tomoki-YAMASHITA
commented on May 17, 2024
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Please use the discussion page to ask questions.
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Basically, no.
However, if you use evolutionary algorithm (EA), CrySPY can generate new structures based on them.
It would require structure optimization (with VASP, QE, and so on), though.
The error is an expected behavior.
If you want to load structures you have prepared, you must match the number of structures with the value of tot_struc in cryspy.in.
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Related Issues (12)
- How to create the executable file of find_wy after installing the find_wy? HOT 4
- How to calculate RMSE for a predicted a structure and a true structure? HOT 4
- empty POTCAR
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- I encounted the error when i use the cryspy with QE6.8 HOT 8
- Documentation empty in certain places? HOT 3
- Possible to use with CIF files? HOT 5
- The structures with an element Bk can not be produced. HOT 1
- OSError: [Errno 8] Exec format error HOT 2
- The QE input is formatted incorrectly HOT 5
- Too short distance between atoms HOT 10
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