input file

Alloy Theoretic Automated Toolkit (ATAT)
1

Dear users
I am new with SQS , I want to studie the Gap of A[0.5]B[0.5]C alloy in rocksalt with wien2k code
how can configure the lat.in ?
what is the final file that give me the struct of A[0.5]B[0.5]C to use in wien2k ?

2

The lat.in would be:

1 1 1 90 90 90
0   0.5 0.5
0.5 0   0.5
0.5 0.5 0
0   0   0 A,B
0.5 0.5 0.5 C

(You may want to replace the 1 1 1 by more sensible a b c lattice parameters.)
The output file(s) will be in
*/str.out
You will need to read the manual, however!

3

how can write the conc.in for fcc structure , i have 3 atoms A,B,C In order to get sqs structure for 50% A , 50 % B i write lat.in like
a a a 90 90 90
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
0.0 0.0 0.0 A, B
0.5 0.5 0.5 C
but i have no idea to write conc.in

4

If may be easier (and more efficient) to use mcsqs instead of gensqs. The input file is also easier:

a a a 90 90 90
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
0.0 0.0 0.0 A=0.5,B=0.5
0.5 0.5 0.5 C

with "a" set to an actual number, of course.