MPA in metal system
Posted: 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
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!
Best,
Jason
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.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!
Best,
Jason