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The basics of VASP for materials science 

Exciton Science
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In this tutorial, Dr Sherif Abbas of RMIT will introduce you to VASP, one of the most famous software programmes for performing Density Functional Theory (DFT) calculations.
It's particularly famous for its versatility and accuracy in dealing with crystal systems.
In this tutorial you will learn how to perform basic VASP calculations for simple crystals (diamond and gold) by setting up the four VASP input files and submitting a calculation to a supercomputer.
We will retrieve the crystal structures from MaterialsProject.org - a database of materials that include their VASP-calculated properties.
You will visualize your crystals using VESTA, an open-source visualization software.
To access Sherif's VASP for DFT tutorial files via GitHub, click here: github.com/she...

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18 сен 2024

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Комментарии : 19   
@shivakumawat2712
@shivakumawat2712 3 года назад
Thankyou so much. This tutorial is so helpful for beginers.
@SherifTawfikAbbas
@SherifTawfikAbbas 3 года назад
Thanks Shiva for your feedback! Glad you found it useful.
@amarfakhredine591
@amarfakhredine591 3 года назад
Thank you so much for your tutorial. I am a beginner and I have learned so much from you! We need more people like you
@SherifTawfikAbbas
@SherifTawfikAbbas 3 года назад
Thanks a lot Amar!
@Learning432
@Learning432 Год назад
very nice hope you will add next videos about VASP
@afnanalsaati7601
@afnanalsaati7601 Год назад
Thank you so much. Can you explain how do you have Visual Studio Code connected to your VASP calculation ?
@SherifTawfikAbbas
@SherifTawfikAbbas Год назад
You're most welcome! VS Code doesn't really work directly with VASP file formats as far as I know. I use VS code to write my VASP inputs and process them, just like any text editing software.
@heartking101
@heartking101 3 года назад
Thank you so much. I do really learn a lot. Could please do another tutorial using Material studio, that's will be great
@excitonscience6780
@excitonscience6780 3 года назад
Hi Najib, we're glad you are finding it useful! We've got another tutorial on machine learning for material science with python coming up tomorrow excitonscience.com/events/online-tutorial-basics-machine-learning-material-science-python
@SherifTawfikAbbas
@SherifTawfikAbbas 3 года назад
Thanks Najib! I am not sure if I have any plans for materialsstudio - I honestly prefer to use open-source alternatives such as ASE and pymatgen. The tutorials here cover these two python libraries.
@SherifTawfikAbbas
@SherifTawfikAbbas 3 года назад
Apologies for the late response by the way
@harishabibi8991
@harishabibi8991 3 года назад
Can you please tell me how to generate KPOINTS for HSE06 band structure calculations, sir🙏
@SherifTawfikAbbas
@SherifTawfikAbbas 3 года назад
Apologies for the late response by the way
@joelfoo8010
@joelfoo8010 2 года назад
Sir, may I know when do we need to consider to include a supercell in the VASP calculation instead of the single unit cell as you mentioned the VASP view it as the periodical structure? And another question is let say I wanted to study the effect of vacancy on certain the semiconductors, does the concentration of the vacancy affect the calculation results of VASP. Thank you in advance. I'm very new to VASP. Besides, do we need to create the faceted slabs prior to the VASP calculation (let's say I wanted to investigate the interaction of gas molecule on the (10-1) facet surface).
@김건우-u8x
@김건우-u8x 3 года назад
Thanks for your lecture~ It's really helpful! Could you upload next video of tutorial 5 (Advanced topics in VASP)?
@excitonscience6780
@excitonscience6780 3 года назад
Hello, you're welcome! Here's the video for Advanced topics in VASP: excitonscience.com/advanced-topics-vasp
@임덕필
@임덕필 2 года назад
Thanks for this tutorial!! 34:57 how did you do this?
@SherifTawfikAbbas
@SherifTawfikAbbas Год назад
You're most welcome! You mean the POSCAR file?
@asleyvithanage6545
@asleyvithanage6545 3 года назад
Sir, can you explain the calculation procedure for effective mass in Vasp data? thanks
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