QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Sabyasachi Sen on December 12, 2017, 14:23

Title: phonon transmission and thermoelectic-job shows error with Huckel caln
Post by: Sabyasachi Sen on December 12, 2017, 14:23

I attach herewith input and output file of a phonon transmission followed by thermoelectic job using Huckel Caln, where I am getting 'Hangup error'. Please resolve. I have tried with Classical and Slater-Koster basis set, but could not prepare input due to lack of basis set for the element Thalium (Tl).

Title: Re: phonon transmission and thermoelectic-job shows error with Huckel caln
Post by: Daniele Stradi on December 13, 2017, 13:49

Hello,

I can run your script without any problems on my local machine. The error that you see at the end of the calculations indicates that the machine were you are running the calculation has send a message to ATK to stop, and points at two possible causes:

1) insufficient memory
2) Exceeded walltime

Regards,
Daniele.

Title: Re: phonon transmission and thermoelectic-job shows error with Huckel caln
Post by: Sabyasachi Sen on December 20, 2017, 12:54

Please help in resolving the error code found now, after re-running.

Title: Re: phonon transmission and thermoelectic-job shows error with Huckel caln
Post by: Petr Khomyakov on December 21, 2017, 14:13

 Is it the same script that you have already posted giving this error or something else? In the screenshot enclosed, it looks like a different one. If so, please post it.