[CPMD-list] simulated annealing for Global optimization

[Chuanyun Xiao]

Hi, CPMD fellows:

      I want to learn how to make a simulated annealing calculation in order to determine the global optimization of clusters. For this purpose, I tried to repeat the processes for Si clusters described by CP in PRL 60, 271(1988), which consist of the following three steps:

(1)heat the system to 3300K for 2000 steps with a time step of 5au.

(2)cool down at a rate of 10**14 K/s.

(3)test the stability of the cluster by heating the cluster upto 700K.

     I have made two input files for Si8 to realize the above 1 and 2 steps, but they seem wrong since I could not get the ground state structure for Si8, which should be a bicapped octahedron. 

     Attached please find my input files,si8-MD.in and si8-SA.in, which are intended to realize the above 1 and 2 steps,respectively. Can anyone help me correct these input files so as to realize the above steps? Also, can anyone help me make an input file to realize the third step? For the second step, I wonder how to determine the annealing parameter. 

     Thank you very much in advance. 

     Best regards!

     Chuanyun Xiao

     Department of Physics

     Jackson State University

     Jackson, MS 39217 

  

     

 

  



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