orex / supercell

The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
GNU General Public License v2.0
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The supercell is not generating the coulomb_energy.txt file. #55

Closed Zul643 closed 2 years ago

Zul643 commented 2 years ago

Hello Supercell experts, I am new to this program and wanted to calculate the examples of this program mentioned in the manual. but the problem is i am not able to generate the coulomb_energy.txt file, while all the procedure is according to the manual. I want to know if this is a bug or i am doing something wrong.
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orex commented 2 years ago

Hello, Zul643.

Thank you for using my program. This is neither bug, nor you did something wrong. Recent version of supercell can process up to 1E12 structures. The file with all energies in this case can be huge.

See also https://github.com/orex/supercell/issues/49#issuecomment-1144826462

Therefore you should add option -g to command line to get the result.

Best, Kirill.