QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: renren123123 on February 9, 2014, 15:28

Title: Equivalent Bulk calculation error
Post by: renren123123 on February 9, 2014, 15:28

In calculation of device based on ZGNR with 180 atoms in scattering region, a following  error appears no matter the bias set is SZP or SZ, please help me! thanks a lot!

  +------------------------------------------------------------------------------+
|                                                                              |
| Equivalent Bulk  [Started Sun Feb 09 22:14:37 2014]                          |
|                                                                              |
+------------------------------------------------------------------------------+
| Checkpoint Handler                                                           |
| Filename : c:\docume~1\rn\locals~1\temp\checkpoint24361044.nc            |
| Interval : 0.5 h                                                             |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : ==================================================
Calculating Density Matrix : ==================================================


This application has requested the Runtime to terminate it in an unusual way.
Please contact the application's support team for more information.
+------------------------------------------------------------------------------+
| NanoLanguageScript execution finished                                        |
+------------------------------------------------------------------------------+

Title: Re: Equivalent Bulk calculation error
Post by: Anders Blom on February 9, 2014, 23:07

Answered many times already. You don't have enough memory for the calculation. Since the equivalent bulk can use more than the device calculation, you can try turning equivalent bulk off by choosing NeutralAtoms under "Device algorithm parameters".

Title: Re: Equivalent Bulk calculation error
Post by: renren123123 on February 12, 2014, 05:32

Thanks! But we changed the paramter as above, and the same time, try to change SZP to SZ, by calculation on Dell computer with 32G internal memory, but the error remains! May be other problems? The ATK version is windows 11.8.2 . Thank you very much!

Title: Re: Equivalent Bulk calculation error
Post by: Anders Blom on February 19, 2014, 00:40

Such old versions of ATK are not supported anymore.