Dear prof. van de Walle,
My name is Minghai Luo, I am a Ph.D. student in Hubei University, China.
Now, I am using ATAT package
to calculate the bond stiffness of CdZnO and BeZnO. I set fitsvsl -ms=0.03
-ns=3 -er=7.8 -dr=0.1. I get the bond stiffness graphs of CdZnO and BeZnO
in the attachment.
I am very puzzled that the trend of the bond stiffness of CdZnO is great
different from the bond stiffness of BeZnO. The datas of the CdZnO are
very dispersion. From the bond stiffness graphs
of CdZnO, we can find that the stretching and bending constants are
insensitive with increasing bond length. However, the stretching constants of
BeZnO decrease monotonically with increasing bond length. Structural
relaxation of both CdZnO and BeZnO have reached convergence requirements.
For both CdZnO and BeZnO, I set fitsvsl -ms=0.03 -ns=3 -er=7.8 -dr=0.1.
The calculation parameters of both CdZnO and BeZnO are the same.
So I don’t know this is why? Are these date of CdZnO right?
I am looking forward to your reply.
Best wishes!
Yours sincerely,
Minghai Luo