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times-software / OCEAN

BSE code for core spectroscopy
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Run OCEAN on charged system #326

Closed KeweiZhao closed 4 months ago

KeweiZhao commented 6 months ago

Hello,

I'm wondering if it's possible to apply OCEAN to charged systems, e.g. molecular transition metal complexes. In QE there is an option in pw.x, "tot_charge", which set the total charge of the system, and a compensating jellium background is inserted to to make the cell neutral. Is there any way to parse this keyword to OCEAN?

I also see in the "O2-mol" example, there is a keyword "nelectron", which is not in the manual. Will it work for this purpose?

Thanks, Kewei Zhao

jtv3 commented 5 months ago

The input parameter you are looking for is structure.charge . The flag nelectron is deprecated and should have absolutely no effect (but still needs to be cleaned out). Give it a try and let me know if it has the expected effect on the inputs for pw.x

KeweiZhao commented 5 months ago

The input parameter you are looking for is structure.charge . The flag nelectron is deprecated and should have absolutely no effect (but still needs to be cleaned out). Give it a try and let me know if it has the expected effect on the inputs for pw.x

This parameter worked. Thanks a lot!