Author Topic: Save data during vacancy or interstitial calculation  (Read 115 times)

zahid

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Save data during vacancy or interstitial calculation
« on: April 26, 2018, 02:13:22 AM »
Hi Ovito user

I am very new in Ovito. I have found this is very good for my MD simulation. How can I save the files which will show the vacancy or interstitial number with respect to time?

thank you

Mohammad Zahidul Hossain Khan

Afshin

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Re: Save data during vacancy or interstitial calculation
« Reply #1 on: April 27, 2018, 07:45:26 AM »
Dear Zahid,

Please use the following steps:

1- Load initial data (remember to check for multiple timesteps option),
2- Use Wigner-Seitz modifier (which will help to identify defects in each timestep based on occupancies),
3- Use Select particles to select between defective or defect-less sites (for example, occupance==1 will let OVITO select sites that neither represents a vacancy or an interstitial),
4- if you choose the defect-less sites, then you can easily delete them using Delete Selected (in this case, only vacancies and interstitials remains at each time step),
5- I suggest using Color Coding (based on occupancy of atomic sites) to make a difference between vacancies and interstitials in your visualization,
6- Finally use export file to save positions and probably numbers of defects in a format that you prefer,

Also, I strongly recommend that you read OVITO manual, which is very clear and can help you a lot in your investigation. Please also feel free to ask if you have any other questions.

Regards,
Afshin

zahid

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Re: Save data during vacancy or interstitial calculation
« Reply #2 on: April 27, 2018, 09:25:34 PM »
Dear Sir

Thank you very much. I have tried before asking but i missed to check the multiple steps for that reason I could not get all the results. It is working now.