[Wien] Re. using GAP2 to perform GoWo on Half-metallic Heusler alloys

Eesha Andharia esandhar at email.uark.edu
Fri Oct 4 20:29:39 CEST 2019


Hi Developers,
   I need an expert advice regarding the use of GAP2 for performing GoWo
calculations on Half metallic Heusler alloys.
 When I go to GAP2 website, I see the following *limitations**:* only 20
atoms for accuracy, *no use for 2D-systems or surfaces and cannot be used
for metallic system.*

However, has there been any updates or progress in those aspects?
Because,* I plan to use the code *for performing GW calculations *on
half-metallic systems* and also extend the bulk calculations to a 2D
thin-film.


Awaiting expert advice.

Thanking you in advance.

Yours sincerely,
Eesha
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