The convergence problem of BndsRnXp and NGsBlkXp
Posted: Sat Jul 04, 2020 10:04 am
Dear Developers,
I am using YAMBO to calculate the quasi-particle band structure of the MoS2/WS2 heterojunction. But when the BndsRnXp reaches '1 | 120 |' and the NGsBlkXp reaches 9 Ry, the band gap still cannot converge. How can I speed up the convergence of the band gap? Is there anything in particular that needs to be paid attention to in calculating the quasiparticle band structure of the heterojunction? Thank you!
Best regards,
Ying Chen
I am using YAMBO to calculate the quasi-particle band structure of the MoS2/WS2 heterojunction. But when the BndsRnXp reaches '1 | 120 |' and the NGsBlkXp reaches 9 Ry, the band gap still cannot converge. How can I speed up the convergence of the band gap? Is there anything in particular that needs to be paid attention to in calculating the quasiparticle band structure of the heterojunction? Thank you!
Best regards,
Ying Chen