QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: sergio on September 28, 2012, 23:44

Title: MGGA gives error: "Diagonalization did not converge" and "mathutils.cpp:1086"
Post by: sergio on September 28, 2012, 23:44

Hi,

Currently I am studying on ZnO sheet, through atk 12.2, the latest version. I have chosen MGGA in order to analyze the band structure. But it  gives the following error:   

Calculating Eigenvalues    :
** Back Engine Exception : Diagonalization did not converge
** Location of Exception : mathutils.cpp:1086

This application has requested the Runtime to terminate it in an unusual way.
Please contact the application's support team for more information

I wonder what the problem is...
Thanks for your help,

Title: Re: MGGA gives error: "Diagonalization did not converge" and "mathutils.cpp:1086"
Post by: Anders Blom on September 29, 2012, 14:51

MGGA isn't really designed to work with systems that contain vacuum. We have however tried to make sure ATK at least doesn't crash, this update is available in 12.8.b1 which is now available for download from the website. Use this feature (and the beta version in general) with caution, however.