tutorial
Folders and files
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=================================================================================== How this works: =================================================================================== * Enter the directory corresponding to the plane-wave (pw) code you are using * Go through the folders and execute the scripts. Take a look at the scripts and input files in each step to see what is going on. * The unfolded EBSs will "pop-up" if your computer meets the system requirements. * The workflow is basically the same in all of the examples and for whatever plane-wave code you use. Moreover: the workflow will most likely also be the same for your own systems too. * The input files for the DFT calculations should work fine in most computers, but please double-check them just to be on the safe side. * The number and types of examples in the tutorial might be different for the different pw codes supported. The workflow is always the same though, so fell free to adapt the examples if you want to. * Feel free to contact us if you have problems. =================================================================================== Please mind that: =================================================================================== * The tutorials are only meant as examples on how to use the code for different systems. I haven't performed any rigorous relaxations, convergence tests, etc, with the systems included here. Therefore, although they are qualitatively OK, you should not take them as absolute quantitative reference. * You don't really have to use my bash scripts to unfold the band structures of your own systems, but you definetely can use/change/adapt them if you want to. Do check, however, if the settings are OK (Fermi energy, dE, emim, emax, etc.). Have fun!