| 查看: 2433 | 回复: 3 | ||||
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
申请基金代表性成果
已经有8人回复
-
有知道工材e01情况的吗？
已经有10人回复
-
“直接受聘正高专业技术职务”怎么理解
已经有8人回复
-
执念
已经有4人回复
-
河北省基金
已经有14人回复
-
面上评委可能变为7个了，是好是坏呢？
已经有25人回复
-
一个审稿人已返回，也没邀请审稿人，也没人审稿中，编辑要闹啥？
已经有11人回复
-
想被211以上高校课题组接收
已经有9人回复
-
耐高温垫片求购
已经有8人回复
-
投稿成功后又想撤回
已经有5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
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
c1990427365
铁杆木虫 (著名写手)
江浙沪科研小白
- 应助: 53 (初中生)
- 金币: 6463
- 散金: 713
- 红花: 14
- 帖子: 1290
- 在线: 513.3小时
- 虫号: 1460535
- 注册: 2011-10-25
- 性别: GG
- 专业: 金属材料的合金相、相变及
3楼2015-05-31 13:18:17
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
50