MPA in metal system

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

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MPA in metal system

Post by jasonhan0710 » Wed Jun 19, 2024 9:32 am

Dear all,

I have noticed that the MPA is a reasonable approximation way to calculate the energy of metal systems. When I tried to use MPA to calculate the band structure of the graphene heterostructures, the calculation stoped at the [09.01] W part and reported an error

Code: Select all

Intel MKL ERROR: Parameter 3 was incorrect on entry to CGEBAL.
The input file is uploaded in the attachment.

However, when I calculate the band structure for gapped systems, there are no errors, and give correct results.

Are there any special parameters in MPA calculations for metal?

Thank you!

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Jason Han

Assistant Professor
Department of Physics
National University of Defense Technology
Hunan, China

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