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ljzhou86金虫 (正式写手)
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关于Alloy Theoretic Automated Toolkit (ATAT)3.00版本的一些问题 已有3人参与
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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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