[RMCProfile-users] 来自"朱敏" <minzhu at mail.sim.ac.cn>的邮件

[朱敏]

 Hello, everyone!


      I use the "Random" command to build a random structure (Ge2Sb2Te5, Te 3000 atoms, Sb 1200 atoms, Ge 1200 atoms, atomic number density  0.0315 A). But I find a problem: After RMC simulation, the obtained structure contain bonds smaller than 1 A. But minimum-distances were set to 2.90 (Te-Te),  2.85 (Te-Sb), 2.60 (Te-Ge), 2.60 (Sb-Sb), 2.65 (Sb-Ge), 2.45 (Ge-Ge) Angstrom. And many atoms are not bonding with other atoms, as shown below (Ge red, Sb green, Te blue). What's more, the partial F(Q)'s are also not right.  The wrong bonds, such as Ge-Ge bonds and Ge-Sb bonds, are too much. 
Can anybody help me to find the reasons? All the starting file has been attached.


         Thank you very much.


          Kind regards, 
          Min Zhu





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