Thank you for your reply. I have tested my Vashishta potential with the in.elastic file you attached to me. I found it worked well and could get the same elastic constant with the literature. Also, I have simulated the melting point and it matched well. However, the efficiency of my code is less than Xiong’s code. So I optimized my code. it works as fast as xiong’s now.
Then, I changed the boundary conditions of the SiC from ppp to sss and minimized the energy & force. What was strange is that the system collapsed. But the system run stable with Tersoff potential in the both boundary conditions.
I have checked my code one line by one line comparing with the sw.cpp & sw.h. but I could not find anything looks unreasonable. The source code, input script,the screen capture of the first and last step are attached.
Any help will be appreciated.
vashishta_test.tar.gz (339 KB)