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 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
>
