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The Coulomb energy is zero about supercell HOT 3 CLOSED

orex avatar orex commented on August 9, 2024
The Coulomb energy is zero

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Comments (3)

orex avatar orex commented on August 9, 2024

You should specify charges to get Coulomb energy. Please check the docs.
https://orex.github.io/supercell/docs/

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Hcx99 avatar Hcx99 commented on August 9, 2024

I used your method and coulomb energy is available! But the log output ended at 73.2%.
4 symmetry operation found for supercell.
Symmetries operation assigned to groups.
Start Coulomb matrix (106x106) calculation.
Coulomb matrix calculation finished.
Output files was deleted successfully
Finished 73.2%. Stored 9861730 configurations. Left 12650840
Total enumeration time: 0:00:1.36075
Combinations after merge: 13024440

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orex avatar orex commented on August 9, 2024

The program was finished successfully.

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