| 查看: 2436 | 回复: 3 | ||||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||||
ljzhou86金虫 (正式写手)
|
[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, |
回复此楼» 收录本帖的淘贴专辑推荐
 学习 |
» 猜你喜欢
每天学术时间不能保证，能保证的只有：
已经有9人回复
-
化学B02口青基 代表作都是什么水平的？向大佬求助
已经有7人回复
-
研0二导师分到新来的博士后靠谱吗
已经有7人回复
-
研究生在毕业答辩时挂了，遗憾
已经有13人回复
-
24年博士招生
已经有10人回复
-
2024博士招生
已经有4人回复
-
各位同学能否分享一下实验室的学生劳务发放标准呀？
已经有18人回复
-
每到中夜，情难自抑
已经有56人回复
-
论大家对6070后普通教授导师的看法
已经有10人回复
-
九部门发文：不得将专利授权数量作为人才评价、项目评审、职称评定、高校评价等的条件
已经有19人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 【求助】如何计算电子激发态
已经有12人回复
- 【其他】vasp相关技术有奖征集！
已经有35人回复
Jenny_94
新虫 (初入文坛)
- 应助: 0 (幼儿园)
- 金币: 19.5
- 帖子: 8
- 在线: 18.6小时
- 虫号: 8198018
- 注册: 2018-03-08
- 性别: MM
- 专业: 力学中的基本问题和方法
4楼2018-05-07 15:34:34
140308mm
金虫 (初入文坛)
- 应助: 0 (幼儿园)
- 金币: 10774
- 帖子: 19
- 在线: 139.8小时
- 虫号: 1953672
- 注册: 2012-08-24
- 专业: 凝聚态物性I:结构、力学和
2楼2015-03-27 11:10:07
50