Messages

1

General Questions and Answers / Re: Error running DDOS/PLDOS analysis on QuantumATK 2019.12

« on: June 15, 2020, 04:47 »

Hi Pieter,

Sorry, for some reason, I am not able to attach the files of the successful run.

2

General Questions and Answers / Re: Error running DDOS/PLDOS analysis on QuantumATK 2019.12

« on: June 15, 2020, 04:13 »

Hi Pieter,

Thank you for the solution. However, this worked only for one configuration and failed for three others. I have had this issue before (although the scripts are seemingly the same). I am attaching the input and log files for the failed run in this post and the same for the successful run in the next post.

3

General Questions and Answers / Re: Error running DDOS/PLDOS analysis on QuantumATK 2019.12

« on: June 10, 2020, 18:38 »

Hi Pieter,

Please find attached.

Thank you

4

General Questions and Answers / Error running DDOS/PLDOS analysis on QuantumATK 2019.12

« on: June 6, 2020, 02:41 »

Hello everyone,

I am having an issue running DDOS/PLDOS calculations from converged hdf5 device simulations (analysis from file) on my University supercomputer cluster. The primary error message seems to be:

** Back Engine Exception : Not implemented
** Location of Exception : foldedselfenergycalculator.h:91

I remember running the same script a few days ago without any error (the same PLDOS analysis of a different .hdf5 file). Could you please point to possible sources of error or how I could rectify them?

I had encountered this issue earlier and rectified some of them by "centering" the device atoms and re-running them which is curious. However, this hack works only for some models and not for all of them. The error started to crop up again after a few more runs. This happens only with a few files.

Earlier posts in the forum say the error could be due to the fact that some atoms are too close to each other or overlapping. Is there a way to fix this issue or is it inherent in my model?

Thank you.