QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Jenny on March 6, 2014, 05:33

Title: parallel computation error
Post by: Jenny on March 6, 2014, 05:33

Hello, everyone.

When I did a parallel computation , it says that

**Back Engine Exception : Diagonalization error, overlap matrix not positive definite. This may be caused by atoms that are too close to each other or situated in equivalent position, or <in the Extended Huckle model> a too low value of interation_max_range
** Location of Exception: mathutils.cpp:687

In the calculation, I used DFT method to do analysis like transmission spectrum. And before doing the device calculation, I've checked the electrode length, it says second-interaction might happen. I thought it would be ok.

So does anyone know what the problem is about my calculation analysis?

Thank you very much.

Jenny

Title: Re: parallel computation error
Post by: Anders Blom on March 6, 2014, 19:26

This can only be answered if we can have a look at the system/input script.

Title: Re: parallel computation error
Post by: Jenny on March 12, 2014, 18:43

Quote from: Anders Blom on March  6, 2014, 19:26

This can only be answered if we can have a look at the system/input script.

The system is shown as in the attachment. Thank you.

Jenny

Title: Re: parallel computation error
Post by: Anders Blom on March 12, 2014, 21:01

It's fairly clear that your system is not correctly set up, just look at that gap. You should go back to the beginning and set it up properly.