Here we will place lessons for beginners. A table describing the lessons, in a format like on the output files page, may be good here.
|Lesson 1||Learn to input a bulk crystal structure of rutile TiO2 and optimize it at constant pressure. We also demonstrate how to print the structure to a file format to be optimized using DFT in VASP (and other DFT codes). We will also optimize MgO with a potential model that includes shells.|
|Lesson 2||In this lesson we cleave surfaces of Miller index (110) for rutile TiO2. We then optimise the structure and calculate the surface energy with DFT in VASP. Following this we compare to results obtained using an interatomic potential model.|
This category currently contains no pages or media.