QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: Suraj on March 22, 2012, 18:42

Title: # Pulay mixing inversion failed. Using only last step.
Post by: Suraj on March 22, 2012, 18:42

Hello
I am working with two probe system. Chosen transitional metal atom Co as scattering region atom.
I am trying to calculate its DOS with initial spin 7/2.
in 1st step(sc 0) i am getting spin up and spin down values, but in sc 1 and further sc step getting red line entitled as "# Pulay mixing inversion failed. Using only last step."
 still script is running but not getting values for its spin.
let me help me how to resolve this problem?
In case of spin how to initialize its magnetic moment?
(http://C:/Users/Suraj Karan/Desktop/Co Basic Structure 0.2111/Spin error Co)

Title: Re: # Pulay mixing inversion failed. Using only last step.
Post by: Anders Blom on March 22, 2012, 20:06

From the tiny amount of information you have made available, I would say the system is completely incorrectly set up. 2 Au atoms, is that supposed to be the electrode?

However, under any circumstance version 2008.10 of ATK is no longer supported, you will need to upgrade to 11.8 (or soon coming 12.2).