Someone could give me a tutorial in VESTA that allows me to learn how I prepare a slab for DFT computation in order to simulate a surface calculation to see the atomic and electronic structure of surface.
This is my first attempt , please help.
Thanks in advance.
I added the manual for general guidance.
in general, you should start out with the bulk and the bulk DFT calculation. then you cleave the desired surface plane. in VESTA this just means you make some supercell in a given direction, and remove atoms in between to make a vacuum. the length of the vacuum, as well as the thickness of the remain slab become two more numerical parameters you need to converge (thicker the better and more vacuum layer the better). make sure to make the slab either symmetric or inversely symmetric along the cleaving direction, since otherwise you have a large dipole moment which can hamper results, especially in metals.
Additionally, if you are interested in some dynamics on the surface, like adsorption, then you might need to make the cell a supercell also in the transverse directions, and converge those.
the best bet is to start from some initial geometry that may have been given in the supplementary information of a paper. If this is a new material, you have some work ahead of you.
you might also find "DENSITY FUNCTIONAL THEORY: A Practical Introduction" by Sholl D. ahelpful book. it does not dwell on theory, but on practice.
Dear Firas,
This is a nice tutorial on how to prepare an input file for surface calculation using vesta.
Best of luck.
Hi Firas Abdel Hamid,
I would suggest you to use material stidio GUI (if available) . It will be more user friendly to make slabs or nano tube, or intercalation of molecules in between layers ...etc.
note: material studio gui is available for only windows.
Cheers ....!!!!!!!!!!
Anji Babu
Dear Ofer Neufeld,
You seemed to know about this VESTA software.
I would like to ask something.
So I want to make DFT calculation of interphase energy between crystal A and crystal B.
Could you provide me the steps how to build an interphase suitable for a DFT input? (I use QE in this case)
I was able to make joining side by side crystal A and B in VESTA, but i don't know what to do next.
Your answer would be very helpful.
Thanks
Hello, You can use 'structure manager' within CINEMAS(https://www.ikst.res.in/cinemas). There is a GUI based interactive surface builder utility.
A video tutorial on how to use 'structure manager' within CINEMAS: https://www.youtube.com/watch?v=GcWaBmAIXYA
CINEMAS is an integrated GUI based cross-OS(Windows/Ubuntu/Fedora) platform, where one can prepare calculations(GUI workflows), establish remote connections, execute calculations and post-process output data through integrated structure visualizer, numeric data plotter and even an in-built drawer to prepare figures for publication purpose. All in one place!
More tutorials: https://www.youtube.com/channel/UCi3u3VAMUqfcdyNDQbSzSHw
Thanks!
- Badges
- Science topic
- Similar topics
- Filing