Dear Dr. Papior, I appreciate your attention to this matter.
Sincerely yours, Maryam Jamaati On Tue, Nov 20, 2018 at 12:31 AM Nick Papior <nickpap...@gmail.com> wrote: > These are not errors, you can "safely" ignore them. In the next 4.1-b5/4.1 > release the manual will contain details of what they mean. > > Secondly, if the calculation hasn't finished then wait until it has. Then > TSHS should be created. > > Den søn. 18. nov. 2018 kl. 22.01 skrev maryam jamaati < > m.sjama...@gmail.com>: > >> 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 >> > > > -- > Kind regards Nick >
