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ice_rain

铁杆木虫 (正式写手)

应助: 34 (小学生)
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在线: 963.6小时
虫号: 283377
注册: 2006-10-08
专业: 凝聚态物性 II ：电子结构

[交流] 【求助】关于akmc 脚本的使用问题

用vasp 进行MC模拟，用到的重新编译的vasp 和akmc 脚本，都可以从网站上下到，http://theory.cm.utexas.edu/vtsttools/downloads/。
照着他们提供的例子做test，就是不行，只能完成结构的优化，显示的信息如下：
Read config file: ===========================================================
MaxJobs = 10, SearchesAlgo = dimer.
Assuming a prefactor of 1.0e12/s (skip calculation).

Using kdbquery results, if they exist.
Reading old job information: Found 0 running jobs.
Read state pool information: No old states available.
===========================================================
Number of states: 0.
Reading akmc.dat: NONE. It hasn't started yet
Initialize the first configuration ...
There is one initial min and no states.
Check the minimization status.
Warning from SubmitJobs: in min, just tried to submit a job in min, but it failed. Better check it(marked as 2bsubmitted)
===========================================================
This aKMC simulation is at step 0.
===========================================================
给个好的建议吧。谢谢

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