[DFTB-Plus-User] error in agr-scc transport

민제홍 alswpghd1 at inu.ac.kr
Tue Aug 9 12:23:37 CEST 2022


Dear developers,I have a problem when calculating supercell transport calculation with gate options.Without gate optionsthe calculation is working well, but when i put gate optionsuch asGatePotential [eV], the error is below;ERROR!-> Posson solver error n=-3There are no specific manual or examples of gate options, I cannot find solutions about this error.I calcutated cluster transport calculation with gate option sucessfully, butIhave no idea of error incaluating supercell with gate despite of trying to analysis the source codes.Please give me suggestions of this problem.Best regards,Min
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