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ljzhou86

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专业: 凝聚态物性 II ：电子结构

[交流] 关于Alloy Theoretic Automated Toolkit (ATAT)3.00版本的一些问题已有3人参与

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,

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