Dear Siesta users, We are calculating the I-V characteristic of a hybrid structure. For zero bias voltage Transiesta converges very fast. But for other bias voltages it didn't converge. We changed scf parameters and it converged. We increased number of contour points. Now. scf converges but the code is still running and the below error message appears. Also no TSHS file is created.
I would be pleased if one could help us to solve the problem. SCF cycle converged after 898 iterations ts-err-D: ij( 1273, 1273), M = 0.83772 , ew = 0.29574 , em = 0.32983 . avg_m = 0.34189E-04 ts-err-E: ij( 1138, 1138), M = -1.2121 , ew = 0.10506E-1, em = 0.12548E-1. avg_m = 0.18626E-05 transiesta: constant dEf = -0.1747E-02 eV ts-err-D: ij( 1273, 1273), M = 0.80236 , ew = 0.34517 , em = 0.35972 . avg_m = 0.18146E-04 ts-err-E: ij( 1273, 1273), M = -1.1882 , ew = 0.12167E-1, em = 0.12680E-1. avg_m = 0.56860E-06 Best regards, Maryam Jamaati
