Dear SIESTA developers and users,
When I perform self-consistent calculations on the two-probe structure in TranSIESTA, applying Gate (square) makes the calculations not convergent (dDmax and dHmax are still large after thousands of iscf steps). Please give me some suggestions to enhance convergence (modify parameters or other). I have tried to increase the thickness of the vacuum layer (about 80 Ang), increase the sampling density of k point, increase the MeshCutoff (400 .Ry), and increase the SCF.Mixer.History (12), but nothing worked. I'm really looking forward to some help. Thank you very much! Xiao | | 肖威 | | xiaowei951...@163.com |
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
