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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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Error with non-integer oxidation state #25

Closed JacobDing closed 5 years ago

JacobDing commented 5 years ago

Dear developers, I'm trying to model a structure with chemical formula of Cu58S32, however it seems that I can not use a non-integer oxidation state (Cu +1.1, S -2). The error was

Create atoms population error:
Change supercell size
Switch off charge balancing
Check manual population settings

Then I tried the oxidation state of (Cu +1, S -2) and switch off charge balancing. The new problem is 

ERROR: Electrostatic energy cannot be calculated without charge balancing.

If I switch on charge balancing, the formula will be adjusted to Cu64S32. How can I deal with this structure?

Thank you! Cu58S32.txt

orex commented 5 years ago

Dear JacobDing, I'm not sure I have fully understood your problem. But It looks like, that you have to specify Cu charge more precisely (32*(-2)+58*x=0). x = 1.10344827586206896552 supercell -d -i Cu58S32.cif -p "Cu*:c=1.10344827586206896552" -m -q -s 2x2x2 Sincerely yours, Kirill.

JacobDing commented 5 years ago

Thank you Kirill, the problem is solved with a more precise Cu charge.

orex commented 5 years ago

Welcome!