Dear Professor Walle,
Thank you for providing the amazing tool and providing such a forum for sharing valuable experiences .
I have used ATAT for searching stable/meta-stable structures of Ti3AlC2 with concentration of Ti:Al:C:Vac=3:1:2:2, Ti/Al share the same occupancy site and C/Vac share another site. The lattice is hexagonal. The lat.in for ATAT is prepared as below:
3 3 18.300 90 90 120
1 0 0
0 1 0
0 0 1
0 0 0 Ti, Al
0.6667 0.3333 0.0701 C, Vac
0.3333 0.6667 0.1290 Ti, Al
0.0000 0.0000 0.19 C, Vac
0.6667 0.3333 0.25 Ti, Al
0.0000 0.0000 0.31 C, Vac
0.3333 0.6667 0.3710 Ti, Al
0.6667 0.3333 0.4299 C, Vac
0 0 0.5 Ti, Al
0.3333 0.6667 0.5701 C, Vac
0.6667 0.3333 0.6290 Ti, Al
0.0000 0.0000 0.69 C, Vac
0.3333 0.6667 0.75 Ti, Al
0.0000 0.0000 0.81 C, Vac
0.6667 0.3333 0.8710 Ti, Al
0.3333 0.6667 0.9299 C, Vac
The ATAT run for several days until stopping and generated 536 structures. It seems all go well. However, when I analysed the results, I found only 2 of the 536 structures were with the desired stoichiometry (Ti:Al:C:Vac=3:1:2:2). I read the manual, and tried to introduce crange.in to specify the concentration:
1.0*C <= 0.6
1.0*C >= 0.4
1.0*Vac <=0.6
1.0*Vac >= 0.4
However, no structures generated. I have been struggling with this for several days and still don’t know how to do. Please help me at your convenience. Thank you.