problems in new pair_style for SiC (Vashishta et al.)

Hi, Aidan,

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.

Best wishes.

Guangpeng Yan


vashishta_test.tar.gz (339 KB)