Recently, I try to study cluster expansion using ATAT. There are two serious questions:
1. For this example "TiAlhcp", I do this cluster-expansion calculation with the following steps:
1) maps -d&
2) pollmach runstruct_vasp &
After a while, many new structures are generated in subdirectorys and their energies are also calculated normally by VASP. However,
though hundreds of structures have been calculated, the output files of maps calculation , namely,
"clusters.out, eci.out, fit.out, gs.out, gs_str.out, maps.log, predstr.out, ref_energy.out", can not be obtained in the main directory. What's reason? 没有对产生构型的能量进行拟合???
2. Moreover, I am very confused about these generated structures which are not same to those in the "mcc_tialhcp1.tar ". For example, the previous five configuration in mcc_tialhcp1.tar is "0 1 2 5 40", while these structures I generated is "0 1 2 3 4 5 6 ...". Very strange? I hope I can get your kind help. Thank you in advance.
Note that, the version of ATAT is 3_00. The question also exists in the version of 3_04 .
The lat.in is as followed:
2.940004 0.000000 0.000000
-1.470002 2.546118 0.000000
0.000000 0.000000 4.800997
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 1.000000
0.000000 0.000000 0.000000 Al,Ti
0.666667 0.333333 0.500000 Al,Ti
The vasp.wrap:
[INCAR]
PREC = high
ISMEAR = 1
SIGMA = 0.1
NSW=41
IBRION = 2
ISIF = 3
KPPRA = 1000
DOSTATIC
Best wishes, |