![qsub quantumwise qsub quantumwise](https://idoc.pub/img/detail/x4ew9d12p943.jpg)
For relaxations in metals use ISMEAR=1 or ISMEAR=2 and an appropriate SIGMA value. For large cells, use Gaussian smearing (ISMEAR = 0) with a small SIGMA = 0.05. The progression of these tutorials follows the abinit tutorial, which I consider to be better as an introduction to DFT than VASP's website.įor semiconductors and insulators, use the tetrahedron method (ISMEAR -5). I have setup a series of steps to get a system up and running based upon what I consider an optimal setup to do computational simulations based on my personal experience and having on-boarded people to do computational materials simulations.
![qsub quantumwise qsub quantumwise](https://slideplayer.com/85/13804717/big_thumb.jpg)
To get setup, one should do the relevant portions of the CompMatSci bootcamp to get yourself up and running.
#Qsub quantumwise software#
There might be more advanced stuff later involving software I write, but this will likely be in a different section. I am writing a series of tutorials on VASP, which introduces people to computational simulations in a gentile approach which I thnk should be appropriate for advanced undergraduates of materials science/physics/chemistry and beginning graduate students. It uses a plane-wave basis set which makes it more efficient for materials science. More importantly, the pseudo-potential library is widely used which eliminates the problems of having to create a working pseudo-potential library, and usually has cutting edge improvements, such as hybrid functionals, GW, which I personally have little experience in.
![qsub quantumwise qsub quantumwise](https://docs.quantumatk.com/_images/jmr_7.png)
The benefit of using VASP is it's wide use, active development. Most of my experience with DFT comes from the use of VASP, although other DFT packages do exist.