hello,
I am new to ATAT, and also I am from electrical background. from last 15 days i am trying to understand how to write a code and what actually maps do. I am using quantum espresso for first principle calculation.
So I request you guys to provide me some example on semiconductor alloys, also provide me a tutorial which contains step by step procedure. My need is calculating band structure for all possible mole fractions, effective mass and mobility.
Dear Mjal,
I think ATAT is not the program for your purpose. ATAT is for energy prediction of supercells in various compositions in fast way as far as I know.
You’d better look for how to make batch script or shell script for serial calculation (or parametric calculation).
In VASP hompage, there is a part of example.
Thank you.
Dear fallen32,
I think, by using ATAT i can generate all possible structure of different mole fractions, with ground state energy. Right ?
After that i can calculate Band structure etc. using Quantum Espresso.
The part of ATAT that may help you would be mcsqs, which allows you to generate random-like configuration of a given composition. Bandstructure calculations can be done with Quantum Espresso. However, obtaining mobilities and effective masses from a supercell calculation is not an easy problem. (Because the Brillouin zone of the supercell has to be unfolded into the BZ of the unit cell. I have not seen a code that does this automatically.)
Dear avdw,
effective mass can be calculate by parabola fitting in MATLAB , by using data form .xmgr file which is generated in Quantum Espresso.
I know how to compute an effective mass. The issue is unfolding the band structure to the BZ of the primitive cell when you have a supercell.
Dear avdw
how to use mcsqs command ? or tell me the procedure for calculation of random structures.
Please start by reading the output of
mcsqs -hOr the manual web page .
It should self-explanatory .