QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: namrata on December 25, 2009, 08:33

Title: no bond between oxygen and Fe right electrode in the MTJ ????
Post by: namrata on December 25, 2009, 08:33

hello everyone ,
 first of all i would like to know why there is no bond between oxygen from MgO to the right electrode as it is there to the left electrode in fe-mgo-fe mtj default view ???

calculations for the default view go on smoothly without any error but when i dont make bonds for other systems i get an error
NLPolicyError :atomic_configuration  why ???

Title: Re: no bond between oxygen and Fe right electrode in the MTJ ????
Post by: Anders Blom on December 25, 2009, 09:01

The display of bonds is not perfect always in VNL, but since bonds are an artificial concept, at least from ATK's perspective, and are not used anywhere in the calculations, it has no consequence.

Title: Re: no bond between oxygen and Fe right electrode in the MTJ ????
Post by: zh on December 26, 2009, 04:02

You may print out the atomic coordinations of the system and visualize it using Jmol, model, or other software.

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....
nlPrint(your_atomic_configuration)

The above line will print out the Cartesian coordinates of atoms, and you may put them in a file with XYZ format.

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NLPolicyError :atomic_configuration  why

For this error, you had better check the geometry structure of your system, especially for the nearest neighboring distance of atoms. Maybe, some of atoms are too close to each other.