[RMCProfile-users] The structure after RMC simulation

[Martin Dove]

Hi

I am the author of data2config. Can you please send me your starting file?

Thanks

Martin


> On 28 May 2015, at 10:49, 朱敏 <minzhu at mail.sim.ac.cn> wrote:
> 
> Hello everyone, 
> 
>           I used the "data2config" command to get a rmc6f file, which then was applied to RMC simulation. The command is as follow:
> 
>           "data2config -noannotate -rmc6f -order [Ge Sb Te] -surpercell [3 3 3] GST_0K.cfg"
> 
>          However, after the RMC simulation, I obtained a very strange structure (as shown in the below figure).  From the figure, we can see that the structure is consist of 3X3X3 separated unit cells. 
> 
>          Do anyone encounter this type of problem? How to solve it?
> 
>          Thank you very much!
> 
>          Best wishes, 
>          Min Zhu
> <QQ图片20150528174240.png>
> 
>       
> 
>          
> 
> 
> 
> 
> 
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–––––––––––––––––––––––––––––––––––––––––––––––––––––––––
Martin Dove
School of Physics and Astronomy, and Materials Research Institute
Queen Mary University of London
Mile End Road, London E1 4NS
Tel. 020 7882 3426