Queries about input and output files, running specific calculations, etc.
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subrata
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#1
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by subrata » Wed Nov 26, 2025 11:50 am
Dear All,
It is possible to calculate G0W0 for armchair graphene nanoribbon in VASP?
My results of band gap do not match with the Berkley GW code, and I also do not find any paper that performs such a 1D AGNR system calculation with GW in VASP.
Is there any problem with VASp to handle such a system?
However, no problem with DFT calculation or gaps.
Subrata
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fabien_tran1
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#2
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by fabien_tran1 » Wed Nov 26, 2025 12:58 pm
Hi Subrata,
Unfortunately, the GW implementation in VASP can not cope with low-dimensional systems. A truncation of the Coulomb potential in the direction(s) of the vacuum would be necessary. This is done for DFT, but not yet for GW (work in progress).