QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: Ehtisham on August 8, 2015, 08:31

Title: making interfaces in atknano latest edition
Post by: Ehtisham on August 8, 2015, 08:31

well hi i am working on atknano well when i make interface of zno and mos2 one interface is made and i then pass it on to script generator and after having the default values in calculater and optimize geometry i run it but then it shows run time error while calculating the local point and then stopped
also tell me how can i make multiple layers of zno inbetween layers of mos2 from me ony one interface is made .help me

Title: Re: making interfaces in atknano latest edition
Post by: Jess Wellendorff on August 17, 2015, 14:36

Hi Etisham.

1) We will need to see the script you used for the calculation that gave a runtime error. Otherwise it is nearly impossible to help.
2) A simple recipe for setting up ZnO layers separated by single MoS2 layers might be like this:
- create MoS2 monolayer, and a single unit of ZnO multi-layers.
- Merge the two configuration by drag-and-drop, and adjust the position of the MoS2 wrt. the ZnO.
- Repeat this process as many times as needed to set up multiple sequences of ZnO-MoS2 units.